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 1jlv_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDFYYLPGSA PCRAVQMTAA AVGVELNLKL TNLMAGEHMK PEFLKINPQH DATA SEQUENCE CIPTLVDNGF ALWESRAICT YLAEKYGKDD KLYPKDPQKR AVVNQRLYFD DATA SEQUENCE MGTLYQRFAD YYYPQIFAKQ PANAENEKKM KDAVDFLNTF LDGHKYVAGD DATA SEQUENCE SLTIADLTVL ATVSTYDVAG FELAKYPHVA AWYERTRKEA PGAAINEAGI DATA SEQUENCE EEFRKYF 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 55.346 55.300 0.076 0.000 0.988 1 M CB 0.000 32.658 32.600 0.097 0.000 1.302 2 D N 3.028 123.487 120.400 0.099 0.000 2.302 2 D HA 0.501 5.141 4.640 0.000 0.000 0.248 2 D C -1.516 174.874 176.300 0.149 0.000 1.094 2 D CA 0.418 54.443 54.000 0.042 0.000 0.897 2 D CB 1.703 42.499 40.800 -0.006 0.000 1.200 2 D HN 0.568 nan 8.370 nan 0.000 0.429 3 F N 2.871 122.732 119.950 -0.148 0.000 2.610 3 F HA 0.245 4.772 4.527 0.000 0.000 0.355 3 F C -1.450 174.333 175.800 -0.028 0.000 1.140 3 F CA -0.977 57.002 58.000 -0.034 0.000 1.037 3 F CB 0.359 39.297 39.000 -0.104 0.000 1.287 3 F HN 0.137 nan 8.300 nan 0.000 0.457 4 Y N 7.214 127.448 120.300 -0.110 0.000 2.436 4 Y HA 0.372 4.922 4.550 0.000 0.000 0.343 4 Y C -0.113 175.582 175.900 -0.342 0.000 1.008 4 Y CA 0.000 58.029 58.100 -0.118 0.000 1.241 4 Y CB 0.094 38.561 38.460 0.012 0.000 1.153 4 Y HN 0.630 nan 8.280 nan 0.000 0.521 5 Y N 1.193 121.248 120.300 -0.409 0.000 2.840 5 Y HA 0.817 5.367 4.550 0.000 0.000 0.324 5 Y C -2.524 173.279 175.900 -0.161 0.000 1.378 5 Y CA -1.737 56.117 58.100 -0.410 0.000 1.077 5 Y CB 1.267 39.324 38.460 -0.672 0.000 1.361 5 Y HN 0.288 nan 8.280 nan 0.000 0.459 6 L N 2.764 123.619 121.223 -0.612 0.000 2.470 6 L HA 0.528 4.868 4.340 0.000 0.000 0.268 6 L C -2.078 174.628 176.870 -0.274 0.000 0.964 6 L CA -2.697 51.805 54.840 -0.563 0.000 0.839 6 L CB 2.284 44.215 42.059 -0.214 0.000 1.276 6 L HN 0.546 nan 8.230 nan 0.000 0.403 7 P HA -0.103 nan 4.420 nan 0.000 0.218 7 P C 1.074 178.497 177.300 0.205 0.000 1.148 7 P CA 1.486 64.690 63.100 0.173 0.000 0.822 7 P CB 0.376 32.174 31.700 0.163 0.000 0.784 8 G N -0.369 108.561 108.800 0.217 0.000 2.572 8 G HA2 -0.096 3.864 3.960 0.000 0.000 0.216 8 G HA3 -0.096 3.864 3.960 0.000 0.000 0.216 8 G C 0.750 175.819 174.900 0.281 0.000 1.133 8 G CA 0.051 45.369 45.100 0.362 0.000 0.791 8 G HN 0.396 nan 8.290 nan 0.000 0.538 9 S N 0.585 116.409 115.700 0.206 0.000 2.498 9 S HA 0.446 4.916 4.470 0.000 0.000 0.281 9 S C 1.760 176.419 174.600 0.098 0.000 1.265 9 S CA 0.305 58.594 58.200 0.149 0.000 1.071 9 S CB 1.029 64.293 63.200 0.107 0.000 0.894 9 S HN 0.447 nan 8.310 nan 0.000 0.491 10 A N 8.385 131.226 122.820 0.035 0.000 1.865 10 A HA 0.016 4.336 4.320 0.000 0.000 0.217 10 A C -0.073 177.476 177.584 -0.058 0.000 1.191 10 A CA 1.396 53.408 52.037 -0.041 0.000 0.623 10 A CB -1.674 17.271 19.000 -0.091 0.000 0.826 10 A HN 0.790 nan 8.150 nan 0.000 0.444 11 P HA -0.125 nan 4.420 nan 0.000 0.218 11 P C 1.437 178.799 177.300 0.104 0.000 1.148 11 P CA 1.406 64.469 63.100 -0.061 0.000 0.822 11 P CB -0.404 31.248 31.700 -0.080 0.000 0.784 12 C N -0.253 119.152 119.300 0.175 0.000 2.446 12 C HA 0.020 4.480 4.460 0.000 0.000 0.277 12 C C 2.926 178.149 174.990 0.389 0.000 1.275 12 C CA 0.547 59.796 59.018 0.384 0.000 1.727 12 C CB -1.605 26.354 27.740 0.364 0.000 2.010 12 C HN 0.247 nan 8.230 nan 0.000 0.486 13 R N 0.925 121.566 120.500 0.234 0.000 2.115 13 R HA -0.074 4.266 4.340 0.000 0.000 0.230 13 R C 2.335 178.694 176.300 0.098 0.000 1.111 13 R CA 1.366 57.563 56.100 0.162 0.000 0.976 13 R CB -0.362 30.013 30.300 0.125 0.000 0.870 13 R HN 0.561 nan 8.270 nan 0.000 0.445 14 A N 0.484 123.355 122.820 0.084 0.000 1.902 14 A HA -0.115 4.205 4.320 0.000 0.000 0.217 14 A C 2.268 179.872 177.584 0.034 0.000 1.181 14 A CA 1.338 53.406 52.037 0.050 0.000 0.623 14 A CB -0.405 18.611 19.000 0.026 0.000 0.818 14 A HN 0.121 nan 8.150 nan 0.000 0.443 15 V N -0.155 119.798 119.914 0.064 0.000 2.453 15 V HA -0.277 3.843 4.120 0.000 0.000 0.247 15 V C 2.598 178.589 176.094 -0.171 0.000 1.048 15 V CA 2.094 64.385 62.300 -0.016 0.000 1.049 15 V CB -0.867 31.007 31.823 0.085 0.000 0.672 15 V HN 0.628 nan 8.190 nan 0.000 0.457 16 Q N -0.742 118.957 119.800 -0.168 0.000 2.084 16 Q HA -0.190 4.150 4.340 0.000 0.000 0.202 16 Q C 2.274 178.199 176.000 -0.126 0.000 0.978 16 Q CA 1.703 57.370 55.803 -0.226 0.000 0.844 16 Q CB -0.216 28.452 28.738 -0.117 0.000 0.898 16 Q HN 0.570 nan 8.270 nan 0.000 0.426 17 M N -0.478 119.090 119.600 -0.053 0.000 2.200 17 M HA -0.114 4.366 4.480 0.000 0.000 0.265 17 M C 2.063 178.340 176.300 -0.038 0.000 1.066 17 M CA 1.161 56.443 55.300 -0.029 0.000 1.127 17 M CB -0.118 32.487 32.600 0.010 0.000 1.379 17 M HN 0.149 nan 8.290 nan 0.000 0.420 18 T N 0.876 115.404 114.554 -0.045 0.000 2.777 18 T HA -0.061 4.289 4.350 0.000 0.000 0.266 18 T C 1.919 176.580 174.700 -0.064 0.000 1.040 18 T CA 1.490 63.563 62.100 -0.043 0.000 1.141 18 T CB -0.251 68.592 68.868 -0.042 0.000 0.868 18 T HN 0.480 nan 8.240 nan 0.000 0.444 19 A N 1.464 124.218 122.820 -0.111 0.000 1.902 19 A HA 0.139 4.459 4.320 0.000 0.000 0.217 19 A C 2.627 180.143 177.584 -0.114 0.000 1.181 19 A CA 1.832 53.786 52.037 -0.138 0.000 0.623 19 A CB -1.071 17.790 19.000 -0.231 0.000 0.818 19 A HN 0.501 nan 8.150 nan 0.000 0.443 20 A N -0.221 122.539 122.820 -0.101 0.000 1.933 20 A HA 0.188 4.508 4.320 0.000 0.000 0.218 20 A C 2.445 179.997 177.584 -0.052 0.000 1.175 20 A CA 1.914 53.906 52.037 -0.076 0.000 0.628 20 A CB -0.899 18.063 19.000 -0.062 0.000 0.814 20 A HN 1.071 nan 8.150 nan 0.000 0.444 21 A N -0.264 122.532 122.820 -0.040 0.000 2.015 21 A HA 0.073 4.393 4.320 0.000 0.000 0.219 21 A C 1.895 179.468 177.584 -0.020 0.000 1.163 21 A CA 1.819 53.843 52.037 -0.022 0.000 0.646 21 A CB -0.714 18.280 19.000 -0.010 0.000 0.806 21 A HN 1.188 nan 8.150 nan 0.000 0.448 22 V N -4.600 115.297 119.914 -0.028 0.000 3.483 22 V HA 0.568 4.688 4.120 0.000 0.000 0.301 22 V C 1.136 177.209 176.094 -0.036 0.000 1.389 22 V CA 0.447 62.738 62.300 -0.015 0.000 1.101 22 V CB -0.765 31.065 31.823 0.013 0.000 0.971 22 V HN 1.389 nan 8.190 nan 0.000 0.434 23 G N 0.544 109.309 108.800 -0.058 0.000 2.176 23 G HA2 -0.201 3.759 3.960 0.000 0.000 0.252 23 G HA3 -0.201 3.759 3.960 0.000 0.000 0.252 23 G C 0.002 174.830 174.900 -0.120 0.000 1.024 23 G CA 0.274 45.330 45.100 -0.073 0.000 0.755 23 G HN 0.863 nan 8.290 nan 0.000 0.507 24 V N 0.299 120.117 119.914 -0.159 0.000 2.407 24 V HA 0.501 4.621 4.120 0.000 0.000 0.278 24 V C 0.248 176.223 176.094 -0.198 0.000 1.037 24 V CA -0.736 61.419 62.300 -0.243 0.000 0.900 24 V CB 1.655 33.284 31.823 -0.324 0.000 0.983 24 V HN 0.314 nan 8.190 nan 0.000 0.459 25 E N 4.452 124.544 120.200 -0.181 0.000 2.259 25 E HA 0.525 4.875 4.350 0.000 0.000 0.281 25 E C -0.745 175.764 176.600 -0.151 0.000 1.027 25 E CA -0.107 56.205 56.400 -0.146 0.000 0.838 25 E CB 1.134 30.769 29.700 -0.107 0.000 1.066 25 E HN 0.490 nan 8.360 nan 0.000 0.401 26 L N 3.057 124.180 121.223 -0.167 0.000 2.296 26 L HA 0.418 4.758 4.340 0.000 0.000 0.286 26 L C -0.013 176.798 176.870 -0.099 0.000 1.023 26 L CA -0.597 54.146 54.840 -0.161 0.000 0.812 26 L CB 1.242 43.105 42.059 -0.326 0.000 1.223 26 L HN 0.371 nan 8.230 nan 0.000 0.421 27 N N 4.061 122.733 118.700 -0.046 0.000 2.415 27 N HA 0.271 5.011 4.740 0.000 0.000 0.250 27 N C -0.767 174.728 175.510 -0.025 0.000 1.127 27 N CA -0.412 52.618 53.050 -0.033 0.000 0.945 27 N CB 0.535 39.009 38.487 -0.023 0.000 1.196 27 N HN 0.388 nan 8.380 nan 0.000 0.499 28 L N 3.228 124.431 121.223 -0.032 0.000 2.462 28 L HA 0.145 4.485 4.340 0.000 0.000 0.272 28 L C 0.430 177.341 176.870 0.068 0.000 1.166 28 L CA 0.171 55.003 54.840 -0.014 0.000 0.880 28 L CB 0.200 42.227 42.059 -0.055 0.000 1.142 28 L HN 0.310 nan 8.230 nan 0.000 0.473 29 K N 6.013 126.463 120.400 0.083 0.000 2.530 29 K HA 0.391 4.711 4.320 0.000 0.000 0.230 29 K C -0.549 176.108 176.600 0.094 0.000 1.002 29 K CA -0.481 55.792 56.287 -0.024 0.000 1.014 29 K CB 1.422 33.665 32.500 -0.428 0.000 1.286 29 K HN 0.548 nan 8.250 nan 0.000 0.480 30 L N 2.146 123.427 121.223 0.097 0.000 2.584 30 L HA 0.021 4.361 4.340 0.000 0.000 0.272 30 L C 0.150 176.950 176.870 -0.117 0.000 1.195 30 L CA 0.792 55.565 54.840 -0.112 0.000 0.920 30 L CB -0.080 41.917 42.059 -0.103 0.000 1.173 30 L HN 0.384 nan 8.230 nan 0.000 0.489 31 T N 3.321 117.762 114.554 -0.188 0.000 2.977 31 T HA 0.119 4.469 4.350 0.000 0.000 0.346 31 T C 0.111 174.692 174.700 -0.199 0.000 1.140 31 T CA -0.478 61.514 62.100 -0.180 0.000 1.040 31 T CB 0.133 68.855 68.868 -0.242 0.000 1.046 31 T HN 0.522 nan 8.240 nan 0.000 0.494 32 N N 3.981 122.594 118.700 -0.144 0.000 2.399 32 N HA 0.127 4.867 4.740 0.000 0.000 0.259 32 N C 1.267 176.701 175.510 -0.127 0.000 1.160 32 N CA -0.404 52.571 53.050 -0.126 0.000 0.946 32 N CB 0.415 38.855 38.487 -0.079 0.000 1.156 32 N HN 0.525 nan 8.380 nan 0.000 0.489 33 L N 3.116 124.205 121.223 -0.222 0.000 2.141 33 L HA -0.155 4.185 4.340 0.000 0.000 0.209 33 L C 2.083 178.849 176.870 -0.173 0.000 1.094 33 L CA 0.738 55.368 54.840 -0.351 0.000 0.763 33 L CB -0.246 41.477 42.059 -0.560 0.000 0.908 33 L HN 0.724 nan 8.230 nan 0.000 0.437 34 M N -0.456 119.058 119.600 -0.143 0.000 2.460 34 M HA -0.042 4.438 4.480 0.000 0.000 0.263 34 M C 1.954 178.227 176.300 -0.044 0.000 1.071 34 M CA 1.046 56.291 55.300 -0.093 0.000 1.096 34 M CB -1.023 31.541 32.600 -0.060 0.000 1.408 34 M HN 0.259 nan 8.290 nan 0.000 0.463 35 A N -0.860 121.940 122.820 -0.033 0.000 2.390 35 A HA 0.510 4.830 4.320 0.000 0.000 0.232 35 A C 1.519 179.097 177.584 -0.009 0.000 1.233 35 A CA 0.525 52.548 52.037 -0.022 0.000 0.907 35 A CB -0.413 18.570 19.000 -0.028 0.000 0.967 35 A HN 0.555 nan 8.150 nan 0.000 0.512 36 G N 0.357 109.183 108.800 0.043 0.000 2.198 36 G HA2 -0.292 3.668 3.960 0.000 0.000 0.260 36 G HA3 -0.292 3.668 3.960 0.000 0.000 0.260 36 G C 0.419 175.310 174.900 -0.016 0.000 1.025 36 G CA 0.659 45.786 45.100 0.045 0.000 0.769 36 G HN 0.663 nan 8.290 nan 0.000 0.507 37 E N -0.279 119.950 120.200 0.048 0.000 2.347 37 E HA -0.095 4.255 4.350 0.000 0.000 0.196 37 E C 1.926 178.456 176.600 -0.116 0.000 1.008 37 E CA 0.855 57.227 56.400 -0.047 0.000 0.852 37 E CB -0.164 29.495 29.700 -0.069 0.000 0.783 37 E HN 0.920 nan 8.360 nan 0.000 0.505 38 H N -0.483 118.432 119.070 -0.259 0.000 2.556 38 H HA 0.137 4.693 4.556 0.000 0.000 0.268 38 H C 1.248 176.595 175.328 0.030 0.000 0.996 38 H CA 0.363 56.239 56.048 -0.286 0.000 1.157 38 H CB -0.143 29.509 29.762 -0.182 0.000 1.355 38 H HN 0.147 nan 8.280 nan 0.000 0.597 39 M N 0.612 119.977 119.600 -0.392 0.000 2.412 39 M HA 0.181 4.661 4.480 0.000 0.000 0.315 39 M C -0.070 176.146 176.300 -0.140 0.000 1.092 39 M CA -0.145 54.962 55.300 -0.320 0.000 0.974 39 M CB 0.841 33.119 32.600 -0.536 0.000 1.437 39 M HN -0.065 nan 8.290 nan 0.000 0.524 40 K N 1.093 121.454 120.400 -0.065 0.000 2.436 40 K HA 0.040 4.360 4.320 0.000 0.000 0.275 40 K C -1.817 174.785 176.600 0.002 0.000 0.999 40 K CA -1.143 55.129 56.287 -0.025 0.000 0.980 40 K CB 0.349 32.851 32.500 0.003 0.000 0.919 40 K HN -0.162 nan 8.250 nan 0.000 0.484 41 P HA -0.235 nan 4.420 nan 0.000 0.214 41 P C 0.416 177.709 177.300 -0.013 0.000 1.169 41 P CA 1.462 64.550 63.100 -0.020 0.000 0.908 41 P CB 0.229 31.918 31.700 -0.018 0.000 0.791 42 E N -1.874 118.334 120.200 0.013 0.000 2.171 42 E HA -0.198 4.152 4.350 0.000 0.000 0.197 42 E C 1.728 178.331 176.600 0.005 0.000 0.997 42 E CA 1.035 57.447 56.400 0.020 0.000 0.810 42 E CB -1.023 28.711 29.700 0.056 0.000 0.738 42 E HN 0.281 nan 8.360 nan 0.000 0.467 43 F N 0.051 119.912 119.950 -0.149 0.000 2.270 43 F HA 0.089 4.616 4.527 0.000 0.000 0.295 43 F C 1.609 177.263 175.800 -0.243 0.000 1.087 43 F CA 0.714 58.561 58.000 -0.255 0.000 1.365 43 F CB 0.059 38.904 39.000 -0.257 0.000 1.056 43 F HN -0.057 nan 8.300 nan 0.000 0.506 44 L N -0.004 121.113 121.223 -0.177 0.000 2.201 44 L HA -0.175 4.165 4.340 0.000 0.000 0.212 44 L C 2.232 178.940 176.870 -0.270 0.000 1.105 44 L CA 0.725 55.421 54.840 -0.240 0.000 0.775 44 L CB -0.570 41.426 42.059 -0.105 0.000 0.913 44 L HN -0.043 nan 8.230 nan 0.000 0.440 45 K N 0.247 120.525 120.400 -0.204 0.000 2.148 45 K HA -0.020 4.300 4.320 0.000 0.000 0.204 45 K C 1.932 178.410 176.600 -0.204 0.000 1.050 45 K CA 1.287 57.481 56.287 -0.155 0.000 0.942 45 K CB -0.167 32.281 32.500 -0.088 0.000 0.724 45 K HN 0.364 nan 8.250 nan 0.000 0.446 46 I N 0.077 120.448 120.570 -0.331 0.000 2.494 46 I HA -0.084 4.086 4.170 0.000 0.000 0.250 46 I C 0.716 176.517 176.117 -0.526 0.000 1.112 46 I CA 0.413 61.499 61.300 -0.357 0.000 1.438 46 I CB 0.095 37.848 38.000 -0.411 0.000 1.111 46 I HN 0.118 nan 8.210 nan 0.000 0.431 47 N N 1.549 119.706 118.700 -0.905 0.000 2.609 47 N HA 0.191 4.931 4.740 0.000 0.000 0.268 47 N C -2.148 172.775 175.510 -0.977 0.000 1.106 47 N CA -1.451 50.819 53.050 -1.301 0.000 0.823 47 N CB 1.700 39.254 38.487 -1.555 0.000 1.263 47 N HN -0.166 nan 8.380 nan 0.000 0.533 48 P HA -0.151 nan 4.420 nan 0.000 0.226 48 P C 0.696 177.739 177.300 -0.430 0.000 1.153 48 P CA 0.983 63.846 63.100 -0.395 0.000 0.777 48 P CB 0.341 31.915 31.700 -0.210 0.000 0.794 49 Q N 0.198 119.587 119.800 -0.685 0.000 2.403 49 Q HA -0.046 4.294 4.340 0.000 0.000 0.203 49 Q C -0.122 175.326 176.000 -0.920 0.000 0.932 49 Q CA -0.049 55.339 55.803 -0.691 0.000 0.945 49 Q CB -0.937 27.534 28.738 -0.445 0.000 1.045 49 Q HN 0.396 nan 8.270 nan 0.000 0.511 50 H N -2.551 116.322 119.070 -0.329 0.000 2.415 50 H HA -0.216 4.340 4.556 0.000 0.000 0.323 50 H C -1.142 174.275 175.328 0.148 0.000 1.035 50 H CA 0.490 56.518 56.048 -0.034 0.000 1.098 50 H CB -2.982 26.789 29.762 0.016 0.000 1.575 50 H HN 0.309 nan 8.280 nan 0.000 0.387 51 C N -0.372 118.987 119.300 0.099 0.000 2.889 51 C HA 0.910 5.370 4.460 0.000 0.000 0.307 51 C C -0.036 175.062 174.990 0.179 0.000 1.251 51 C CA -1.338 57.759 59.018 0.133 0.000 1.593 51 C CB 1.640 29.407 27.740 0.045 0.000 2.104 51 C HN 0.588 nan 8.230 nan 0.000 0.476 52 I N 2.453 123.088 120.570 0.109 0.000 2.603 52 I HA 0.594 4.764 4.170 0.000 0.000 0.300 52 I C -1.982 174.187 176.117 0.086 0.000 1.017 52 I CA -2.281 59.070 61.300 0.085 0.000 1.098 52 I CB 1.650 39.631 38.000 -0.032 0.000 1.279 52 I HN 0.635 nan 8.210 nan 0.000 0.437 53 P HA 0.282 nan 4.420 nan 0.000 0.277 53 P C -0.728 176.699 177.300 0.213 0.000 1.240 53 P CA -0.116 63.029 63.100 0.075 0.000 0.798 53 P CB 1.093 32.895 31.700 0.169 0.000 0.979 54 T N 2.232 116.933 114.554 0.245 0.000 2.881 54 T HA 0.453 4.804 4.350 0.000 0.000 0.290 54 T C -0.611 174.332 174.700 0.404 0.000 1.000 54 T CA -0.343 61.956 62.100 0.333 0.000 0.978 54 T CB 1.000 70.037 68.868 0.283 0.000 0.997 54 T HN 0.275 nan 8.240 nan 0.000 0.443 55 L N 4.066 125.480 121.223 0.318 0.000 2.334 55 L HA 0.862 5.202 4.340 0.000 0.000 0.276 55 L C -1.286 175.693 176.870 0.181 0.000 1.014 55 L CA -0.550 54.478 54.840 0.313 0.000 0.815 55 L CB 1.623 43.842 42.059 0.266 0.000 1.268 55 L HN 0.450 nan 8.230 nan 0.000 0.428 56 V N 3.482 123.533 119.914 0.228 0.000 2.447 56 V HA 0.376 4.496 4.120 0.000 0.000 0.292 56 V C -1.301 174.910 176.094 0.196 0.000 1.021 56 V CA -0.519 61.884 62.300 0.171 0.000 0.850 56 V CB 1.468 33.436 31.823 0.241 0.000 1.005 56 V HN 0.725 nan 8.190 nan 0.000 0.426 57 D N 4.885 125.423 120.400 0.230 0.000 2.461 57 D HA 0.292 4.932 4.640 0.000 0.000 0.240 57 D C 0.503 176.980 176.300 0.295 0.000 1.094 57 D CA -0.187 53.998 54.000 0.309 0.000 0.868 57 D CB 0.296 41.398 40.800 0.503 0.000 1.062 57 D HN 0.474 nan 8.370 nan 0.000 0.530 58 N N 3.394 122.221 118.700 0.211 0.000 2.705 58 N HA -0.219 4.521 4.740 0.000 0.000 0.255 58 N C 0.942 176.560 175.510 0.180 0.000 1.008 58 N CA 1.376 54.530 53.050 0.174 0.000 0.742 58 N CB -0.851 37.736 38.487 0.168 0.000 0.906 58 N HN 0.879 nan 8.380 nan 0.000 0.541 59 G N -0.686 108.218 108.800 0.174 0.000 2.258 59 G HA2 -0.337 3.623 3.960 0.000 0.000 0.233 59 G HA3 -0.337 3.623 3.960 0.000 0.000 0.233 59 G C -0.085 174.940 174.900 0.208 0.000 1.006 59 G CA 0.265 45.462 45.100 0.163 0.000 0.620 59 G HN 0.486 nan 8.290 nan 0.000 0.511 60 F N 3.087 123.081 119.950 0.073 0.000 2.421 60 F HA 0.732 5.259 4.527 0.000 0.000 0.358 60 F C 0.367 176.192 175.800 0.042 0.000 1.115 60 F CA -1.022 56.999 58.000 0.035 0.000 1.160 60 F CB 0.677 39.682 39.000 0.009 0.000 1.123 60 F HN 0.512 nan 8.300 nan 0.000 0.508 61 A N 7.990 130.570 122.820 -0.401 0.000 2.301 61 A HA 0.692 5.012 4.320 0.000 0.000 0.312 61 A C -1.431 175.757 177.584 -0.660 0.000 1.182 61 A CA -0.705 51.123 52.037 -0.349 0.000 0.826 61 A CB 0.749 19.715 19.000 -0.056 0.000 1.134 61 A HN 0.946 nan 8.150 nan 0.000 0.501 62 L N 2.799 123.764 121.223 -0.430 0.000 2.482 62 L HA 0.791 5.131 4.340 0.000 0.000 0.263 62 L C -1.493 175.398 176.870 0.035 0.000 0.957 62 L CA -0.734 53.832 54.840 -0.456 0.000 0.836 62 L CB 1.793 43.423 42.059 -0.715 0.000 1.324 62 L HN 1.061 nan 8.230 nan 0.000 0.406 63 W N 2.920 124.130 121.300 -0.149 0.000 3.055 63 W HA 0.800 5.460 4.660 0.000 0.000 0.340 63 W C -1.123 175.379 176.519 -0.027 0.000 1.180 63 W CA -0.705 56.605 57.345 -0.058 0.000 1.077 63 W CB 0.743 30.165 29.460 -0.064 0.000 1.479 63 W HN 0.491 nan 8.180 nan 0.000 0.593 64 E N 0.589 120.910 120.200 0.202 0.000 7.248 64 E HA -0.185 4.165 4.350 0.000 0.000 0.196 64 E C 1.144 177.779 176.600 0.059 0.000 0.968 64 E CA 0.728 57.179 56.400 0.085 0.000 1.630 64 E CB -1.069 28.609 29.700 -0.037 0.000 0.910 64 E HN 0.783 nan 8.360 nan 0.000 0.277 65 S N 2.978 118.727 115.700 0.081 0.000 2.378 65 S HA -0.309 4.161 4.470 0.000 0.000 0.229 65 S C 1.576 176.192 174.600 0.027 0.000 1.052 65 S CA 1.738 59.984 58.200 0.077 0.000 1.084 65 S CB -0.149 63.080 63.200 0.048 0.000 0.950 65 S HN 0.581 nan 8.310 nan 0.000 0.440 66 R N 1.565 122.050 120.500 -0.025 0.000 2.148 66 R HA 0.198 4.538 4.340 0.000 0.000 0.227 66 R C 2.700 178.954 176.300 -0.077 0.000 1.103 66 R CA 1.036 57.093 56.100 -0.072 0.000 0.983 66 R CB -0.636 29.590 30.300 -0.123 0.000 0.874 66 R HN 0.618 nan 8.270 nan 0.000 0.451 67 A N 1.071 123.860 122.820 -0.051 0.000 1.970 67 A HA -0.039 4.281 4.320 0.000 0.000 0.216 67 A C 2.073 179.677 177.584 0.032 0.000 1.170 67 A CA 0.825 52.842 52.037 -0.034 0.000 0.645 67 A CB -0.242 18.715 19.000 -0.072 0.000 0.816 67 A HN 0.136 nan 8.150 nan 0.000 0.447 68 I N -0.717 119.885 120.570 0.052 0.000 2.202 68 I HA -0.292 3.879 4.170 0.000 0.000 0.242 68 I C 2.466 178.669 176.117 0.145 0.000 1.091 68 I CA 0.938 62.324 61.300 0.142 0.000 1.368 68 I CB -0.534 37.564 38.000 0.163 0.000 1.058 68 I HN 0.351 nan 8.210 nan 0.000 0.410 69 C N 0.799 120.125 119.300 0.042 0.000 2.413 69 C HA -0.200 4.260 4.460 0.000 0.000 0.276 69 C C 3.198 178.121 174.990 -0.111 0.000 1.236 69 C CA 1.942 60.942 59.018 -0.030 0.000 1.735 69 C CB -1.348 26.349 27.740 -0.071 0.000 2.031 69 C HN 0.633 nan 8.230 nan 0.000 0.474 70 T N -1.518 112.930 114.554 -0.176 0.000 2.867 70 T HA -0.229 4.121 4.350 0.000 0.000 0.268 70 T C 1.649 176.308 174.700 -0.069 0.000 1.057 70 T CA 1.657 63.551 62.100 -0.344 0.000 1.136 70 T CB -0.705 67.958 68.868 -0.342 0.000 0.874 70 T HN 0.606 nan 8.240 nan 0.000 0.466 71 Y N 2.171 122.443 120.300 -0.047 0.000 2.145 71 Y HA 0.072 4.622 4.550 0.000 0.000 0.286 71 Y C 2.052 177.978 175.900 0.043 0.000 1.145 71 Y CA 0.914 59.030 58.100 0.028 0.000 1.148 71 Y CB -0.562 37.967 38.460 0.114 0.000 0.981 71 Y HN 0.154 nan 8.280 nan 0.000 0.507 72 L N -0.248 120.991 121.223 0.027 0.000 2.083 72 L HA -0.204 4.136 4.340 0.000 0.000 0.209 72 L C 2.769 179.629 176.870 -0.017 0.000 1.083 72 L CA 1.143 55.997 54.840 0.024 0.000 0.752 72 L CB -0.930 41.188 42.059 0.098 0.000 0.899 72 L HN 0.378 nan 8.230 nan 0.000 0.433 73 A N -0.094 122.693 122.820 -0.055 0.000 1.873 73 A HA -0.189 4.131 4.320 0.000 0.000 0.215 73 A C 2.163 179.743 177.584 -0.006 0.000 1.186 73 A CA 1.444 53.463 52.037 -0.030 0.000 0.616 73 A CB -0.370 18.574 19.000 -0.094 0.000 0.823 73 A HN 0.423 nan 8.150 nan 0.000 0.442 74 E N -0.560 119.629 120.200 -0.018 0.000 2.072 74 E HA -0.188 4.162 4.350 0.000 0.000 0.191 74 E C 2.096 178.593 176.600 -0.171 0.000 0.985 74 E CA 1.390 57.780 56.400 -0.017 0.000 0.801 74 E CB -0.110 29.612 29.700 0.038 0.000 0.750 74 E HN 0.650 nan 8.360 nan 0.000 0.452 75 K N -0.085 120.083 120.400 -0.387 0.000 2.098 75 K HA -0.080 4.240 4.320 0.000 0.000 0.203 75 K C 1.219 177.417 176.600 -0.669 0.000 1.051 75 K CA 0.970 56.867 56.287 -0.651 0.000 0.957 75 K CB 0.192 32.001 32.500 -1.151 0.000 0.738 75 K HN 0.089 nan 8.250 nan 0.000 0.447 76 Y N -0.243 119.954 120.300 -0.172 0.000 2.442 76 Y HA 0.311 4.861 4.550 0.000 0.000 0.250 76 Y C 1.056 176.912 175.900 -0.073 0.000 1.113 76 Y CA -0.229 57.804 58.100 -0.112 0.000 1.273 76 Y CB 0.294 38.683 38.460 -0.117 0.000 1.138 76 Y HN -0.008 nan 8.280 nan 0.000 0.522 77 G N 0.363 109.191 108.800 0.047 0.000 2.527 77 G HA2 0.319 4.279 3.960 0.000 0.000 0.248 77 G HA3 0.319 4.279 3.960 0.000 0.000 0.248 77 G C 0.401 175.313 174.900 0.019 0.000 1.231 77 G CA -0.187 44.935 45.100 0.037 0.000 0.838 77 G HN 0.097 nan 8.290 nan 0.000 0.570 78 K N -0.739 119.672 120.400 0.018 0.000 2.517 78 K HA 0.163 4.483 4.320 0.000 0.000 0.210 78 K C -0.153 176.450 176.600 0.005 0.000 1.166 78 K CA -0.218 56.074 56.287 0.008 0.000 1.030 78 K CB 0.886 33.390 32.500 0.007 0.000 0.974 78 K HN 0.448 nan 8.250 nan 0.000 0.585 79 D N 0.975 121.380 120.400 0.009 0.000 2.485 79 D HA 0.021 4.661 4.640 0.000 0.000 0.229 79 D C 0.478 176.784 176.300 0.010 0.000 1.101 79 D CA -0.066 53.937 54.000 0.004 0.000 0.906 79 D CB 0.624 41.425 40.800 0.002 0.000 1.019 79 D HN 0.095 nan 8.370 nan 0.000 0.516 80 D N 2.992 123.393 120.400 0.001 0.000 2.254 80 D HA -0.238 4.402 4.640 0.000 0.000 0.201 80 D C 1.110 177.408 176.300 -0.003 0.000 0.998 80 D CA 0.971 54.968 54.000 -0.004 0.000 0.885 80 D CB 0.520 41.307 40.800 -0.022 0.000 0.915 80 D HN 0.442 nan 8.370 nan 0.000 0.460 81 K N 0.004 120.398 120.400 -0.010 0.000 2.097 81 K HA -0.102 4.218 4.320 0.000 0.000 0.206 81 K C 2.434 179.034 176.600 -0.001 0.000 1.049 81 K CA 0.449 56.721 56.287 -0.024 0.000 0.933 81 K CB -0.081 32.391 32.500 -0.046 0.000 0.717 81 K HN 0.254 nan 8.250 nan 0.000 0.442 82 L N -0.513 120.727 121.223 0.028 0.000 2.127 82 L HA -0.170 4.170 4.340 0.000 0.000 0.211 82 L C 0.427 177.399 176.870 0.169 0.000 1.089 82 L CA 0.922 55.800 54.840 0.065 0.000 0.757 82 L CB 0.178 42.270 42.059 0.055 0.000 0.899 82 L HN 0.216 nan 8.230 nan 0.000 0.434 83 Y N 0.489 120.778 120.300 -0.020 0.000 2.477 83 Y HA 0.281 4.831 4.550 0.000 0.000 0.332 83 Y C -2.440 173.449 175.900 -0.018 0.000 1.151 83 Y CA -3.365 54.727 58.100 -0.014 0.000 1.349 83 Y CB 0.425 38.880 38.460 -0.009 0.000 1.108 83 Y HN -0.122 nan 8.280 nan 0.000 0.567 84 P HA 0.016 nan 4.420 nan 0.000 0.262 84 P C 0.088 177.236 177.300 -0.253 0.000 1.182 84 P CA 0.371 63.379 63.100 -0.155 0.000 0.761 84 P CB 1.322 32.959 31.700 -0.106 0.000 0.795 85 K N 1.229 121.528 120.400 -0.168 0.000 2.228 85 K HA -0.083 4.237 4.320 0.000 0.000 0.202 85 K C 0.620 177.141 176.600 -0.131 0.000 1.051 85 K CA 0.527 56.719 56.287 -0.158 0.000 0.960 85 K CB -0.219 32.223 32.500 -0.096 0.000 0.743 85 K HN 0.551 nan 8.250 nan 0.000 0.458 86 D N 1.224 121.560 120.400 -0.107 0.000 2.472 86 D HA -0.032 4.608 4.640 0.000 0.000 0.248 86 D C -1.811 174.434 176.300 -0.092 0.000 1.174 86 D CA -1.308 52.643 54.000 -0.082 0.000 0.883 86 D CB 1.113 41.874 40.800 -0.065 0.000 1.149 86 D HN -0.168 nan 8.370 nan 0.000 0.488 87 P HA -0.251 nan 4.420 nan 0.000 0.216 87 P C 1.105 178.368 177.300 -0.062 0.000 1.157 87 P CA 1.475 64.535 63.100 -0.067 0.000 0.880 87 P CB 0.075 31.746 31.700 -0.048 0.000 0.791 88 Q N -0.079 119.690 119.800 -0.053 0.000 2.016 88 Q HA -0.182 4.158 4.340 0.000 0.000 0.200 88 Q C 2.028 177.996 176.000 -0.052 0.000 0.978 88 Q CA 1.685 57.460 55.803 -0.047 0.000 0.833 88 Q CB -0.290 28.426 28.738 -0.037 0.000 0.895 88 Q HN 0.107 nan 8.270 nan 0.000 0.427 89 K N 0.148 120.514 120.400 -0.057 0.000 2.057 89 K HA -0.205 4.115 4.320 0.000 0.000 0.207 89 K C 2.303 178.854 176.600 -0.082 0.000 1.049 89 K CA 1.491 57.744 56.287 -0.057 0.000 0.931 89 K CB -0.204 32.260 32.500 -0.059 0.000 0.714 89 K HN 0.175 nan 8.250 nan 0.000 0.440 90 R N 1.014 121.438 120.500 -0.128 0.000 2.096 90 R HA -0.118 4.222 4.340 0.000 0.000 0.235 90 R C 2.161 178.409 176.300 -0.086 0.000 1.127 90 R CA 1.424 57.407 56.100 -0.195 0.000 0.968 90 R CB -0.243 29.896 30.300 -0.268 0.000 0.861 90 R HN 0.169 nan 8.270 nan 0.000 0.440 91 A N 0.289 123.076 122.820 -0.055 0.000 1.933 91 A HA -0.094 4.226 4.320 0.000 0.000 0.218 91 A C 2.251 179.827 177.584 -0.014 0.000 1.175 91 A CA 1.658 53.685 52.037 -0.017 0.000 0.628 91 A CB -0.520 18.463 19.000 -0.028 0.000 0.814 91 A HN 0.231 nan 8.150 nan 0.000 0.444 92 V N -0.467 119.422 119.914 -0.042 0.000 2.358 92 V HA -0.217 3.903 4.120 0.000 0.000 0.246 92 V C 2.555 178.625 176.094 -0.041 0.000 1.047 92 V CA 1.918 64.175 62.300 -0.071 0.000 1.035 92 V CB -0.806 30.967 31.823 -0.084 0.000 0.658 92 V HN 0.368 nan 8.190 nan 0.000 0.452 93 V N 0.645 120.564 119.914 0.009 0.000 2.295 93 V HA -0.237 3.883 4.120 0.000 0.000 0.246 93 V C 2.366 178.524 176.094 0.107 0.000 1.049 93 V CA 2.131 64.476 62.300 0.076 0.000 1.024 93 V CB -0.852 31.067 31.823 0.161 0.000 0.648 93 V HN 0.553 nan 8.190 nan 0.000 0.447 94 N N -0.012 118.766 118.700 0.130 0.000 2.166 94 N HA -0.189 4.551 4.740 0.000 0.000 0.186 94 N C 1.923 177.563 175.510 0.217 0.000 1.019 94 N CA 1.320 54.469 53.050 0.165 0.000 0.856 94 N CB -0.429 38.188 38.487 0.217 0.000 0.993 94 N HN 0.510 nan 8.380 nan 0.000 0.426 95 Q N 1.027 120.922 119.800 0.159 0.000 2.170 95 Q HA -0.081 4.259 4.340 0.000 0.000 0.203 95 Q C 1.389 177.475 176.000 0.143 0.000 0.976 95 Q CA 1.023 56.923 55.803 0.162 0.000 0.858 95 Q CB 0.123 28.858 28.738 -0.004 0.000 0.907 95 Q HN 0.198 nan 8.270 nan 0.000 0.433 96 R N 0.257 120.788 120.500 0.051 0.000 2.115 96 R HA 0.016 4.356 4.340 0.000 0.000 0.226 96 R C 2.451 178.855 176.300 0.173 0.000 1.100 96 R CA 0.499 56.645 56.100 0.078 0.000 0.980 96 R CB -0.659 29.635 30.300 -0.010 0.000 0.875 96 R HN 0.344 nan 8.270 nan 0.000 0.445 97 L N -0.731 120.537 121.223 0.076 0.000 2.027 97 L HA -0.162 4.178 4.340 0.000 0.000 0.206 97 L C 2.193 179.031 176.870 -0.052 0.000 1.074 97 L CA 1.457 56.276 54.840 -0.035 0.000 0.745 97 L CB -0.587 41.366 42.059 -0.178 0.000 0.898 97 L HN 0.108 nan 8.230 nan 0.000 0.433 98 Y N -1.368 118.997 120.300 0.108 0.000 2.293 98 Y HA -0.274 4.276 4.550 0.000 0.000 0.291 98 Y C 2.367 178.344 175.900 0.128 0.000 1.137 98 Y CA 1.340 59.498 58.100 0.097 0.000 1.202 98 Y CB -0.339 38.169 38.460 0.079 0.000 0.990 98 Y HN 0.081 nan 8.280 nan 0.000 0.537 99 F N 1.264 121.319 119.950 0.175 0.000 2.075 99 F HA -0.211 4.316 4.527 0.000 0.000 0.297 99 F C 2.148 178.032 175.800 0.140 0.000 1.113 99 F CA 1.972 60.064 58.000 0.153 0.000 1.218 99 F CB -0.657 38.443 39.000 0.167 0.000 0.984 99 F HN 0.054 nan 8.300 nan 0.000 0.472 100 D N -0.003 120.455 120.400 0.097 0.000 2.133 100 D HA -0.289 4.351 4.640 0.000 0.000 0.195 100 D C 2.345 178.633 176.300 -0.020 0.000 0.997 100 D CA 2.116 56.106 54.000 -0.015 0.000 0.840 100 D CB -0.272 40.578 40.800 0.083 0.000 0.947 100 D HN 0.461 nan 8.370 nan 0.000 0.452 101 M N -0.828 118.789 119.600 0.028 0.000 2.102 101 M HA 0.050 4.531 4.480 0.000 0.000 0.259 101 M C 2.130 178.492 176.300 0.103 0.000 1.083 101 M CA 2.025 57.375 55.300 0.082 0.000 1.141 101 M CB -0.254 32.387 32.600 0.068 0.000 1.318 101 M HN 0.101 nan 8.290 nan 0.000 0.421 102 G N -1.338 107.514 108.800 0.086 0.000 2.534 102 G HA2 -0.057 3.903 3.960 0.000 0.000 0.217 102 G HA3 -0.057 3.903 3.960 0.000 0.000 0.217 102 G C 1.055 175.958 174.900 0.004 0.000 1.128 102 G CA 1.244 46.390 45.100 0.076 0.000 0.784 102 G HN 0.494 nan 8.290 nan 0.000 0.542 103 T N -0.204 114.269 114.554 -0.134 0.000 3.238 103 T HA 0.125 4.475 4.350 0.000 0.000 0.242 103 T C 1.964 176.497 174.700 -0.279 0.000 0.980 103 T CA 0.147 62.115 62.100 -0.219 0.000 1.235 103 T CB -0.291 68.373 68.868 -0.340 0.000 1.069 103 T HN 0.030 nan 8.240 nan 0.000 0.407 104 L N 0.637 121.521 121.223 -0.566 0.000 1.976 104 L HA 0.030 4.370 4.340 0.000 0.000 0.209 104 L C 2.218 179.126 176.870 0.065 0.000 1.071 104 L CA 1.900 56.562 54.840 -0.297 0.000 0.746 104 L CB -0.683 41.136 42.059 -0.399 0.000 0.890 104 L HN 0.350 nan 8.230 nan 0.000 0.432 105 Y N -0.567 119.715 120.300 -0.029 0.000 2.220 105 Y HA -0.225 4.325 4.550 0.000 0.000 0.291 105 Y C 2.737 178.694 175.900 0.095 0.000 1.129 105 Y CA 1.833 59.976 58.100 0.072 0.000 1.161 105 Y CB -0.276 38.204 38.460 0.032 0.000 0.997 105 Y HN 0.378 nan 8.280 nan 0.000 0.522 106 Q N 0.880 120.729 119.800 0.082 0.000 2.096 106 Q HA -0.242 4.098 4.340 0.000 0.000 0.208 106 Q C 2.191 178.138 176.000 -0.088 0.000 0.993 106 Q CA 2.356 58.163 55.803 0.007 0.000 0.862 106 Q CB -0.252 28.521 28.738 0.057 0.000 0.915 106 Q HN 0.456 nan 8.270 nan 0.000 0.416 107 R N -1.169 119.301 120.500 -0.051 0.000 2.115 107 R HA -0.069 4.271 4.340 0.000 0.000 0.226 107 R C 2.171 178.403 176.300 -0.113 0.000 1.100 107 R CA 1.065 57.131 56.100 -0.058 0.000 0.980 107 R CB -0.413 29.876 30.300 -0.019 0.000 0.875 107 R HN 0.342 nan 8.270 nan 0.000 0.445 108 F N 1.470 121.235 119.950 -0.307 0.000 2.113 108 F HA -0.113 4.414 4.527 0.000 0.000 0.297 108 F C 2.265 177.772 175.800 -0.489 0.000 1.103 108 F CA 1.422 59.148 58.000 -0.456 0.000 1.248 108 F CB -0.343 38.223 39.000 -0.724 0.000 0.999 108 F HN -0.051 nan 8.300 nan 0.000 0.475 109 A N 0.226 122.609 122.820 -0.728 0.000 1.877 109 A HA -0.194 4.126 4.320 0.000 0.000 0.216 109 A C 1.937 179.175 177.584 -0.576 0.000 1.186 109 A CA 1.973 53.369 52.037 -1.069 0.000 0.620 109 A CB -1.097 17.429 19.000 -0.789 0.000 0.822 109 A HN 0.486 nan 8.150 nan 0.000 0.443 110 D N -2.037 118.182 120.400 -0.302 0.000 2.218 110 D HA -0.128 4.512 4.640 0.000 0.000 0.204 110 D C 1.545 177.750 176.300 -0.158 0.000 0.976 110 D CA 1.347 55.259 54.000 -0.147 0.000 0.853 110 D CB -0.233 40.524 40.800 -0.072 0.000 0.939 110 D HN 0.646 nan 8.370 nan 0.000 0.481 111 Y N -0.457 119.612 120.300 -0.385 0.000 2.262 111 Y HA -0.087 4.463 4.550 -0.000 0.000 0.295 111 Y C 1.741 177.318 175.900 -0.537 0.000 1.121 111 Y CA 1.164 58.989 58.100 -0.457 0.000 1.144 111 Y CB -0.291 37.823 38.460 -0.577 0.000 1.043 111 Y HN -0.103 nan 8.280 nan 0.000 0.528 112 Y N -2.185 117.738 120.300 -0.628 0.000 2.347 112 Y HA -0.129 4.422 4.550 0.000 0.000 0.294 112 Y C 2.083 177.784 175.900 -0.332 0.000 1.117 112 Y CA 0.911 58.653 58.100 -0.596 0.000 1.184 112 Y CB -0.555 37.508 38.460 -0.662 0.000 1.047 112 Y HN 0.028 nan 8.280 nan 0.000 0.546 113 Y N -0.158 120.020 120.300 -0.203 0.000 2.165 113 Y HA -0.129 4.421 4.550 0.000 0.000 0.286 113 Y C -0.602 175.236 175.900 -0.105 0.000 1.155 113 Y CA 0.216 58.259 58.100 -0.095 0.000 1.164 113 Y CB -2.355 36.183 38.460 0.130 0.000 0.978 113 Y HN 0.149 nan 8.280 nan 0.000 0.513 114 P HA -0.125 nan 4.420 nan 0.000 0.222 114 P C 1.245 178.479 177.300 -0.111 0.000 1.147 114 P CA 1.724 64.807 63.100 -0.028 0.000 0.790 114 P CB -0.047 31.612 31.700 -0.069 0.000 0.780 115 Q N -1.129 118.547 119.800 -0.206 0.000 2.134 115 Q HA 0.029 4.369 4.340 0.000 0.000 0.195 115 Q C 2.153 177.986 176.000 -0.279 0.000 0.958 115 Q CA 0.938 56.595 55.803 -0.243 0.000 0.840 115 Q CB -0.419 28.129 28.738 -0.317 0.000 0.918 115 Q HN 0.263 nan 8.270 nan 0.000 0.467 116 I N -0.139 120.179 120.570 -0.420 0.000 2.202 116 I HA -0.227 3.943 4.170 0.000 0.000 0.242 116 I C 1.707 177.450 176.117 -0.624 0.000 1.091 116 I CA 1.519 62.411 61.300 -0.681 0.000 1.368 116 I CB -0.091 37.224 38.000 -1.141 0.000 1.058 116 I HN 0.119 nan 8.210 nan 0.000 0.410 117 F N -0.000 119.832 119.950 -0.197 0.000 2.383 117 F HA 0.190 4.717 4.527 0.000 0.000 0.287 117 F C 2.395 178.120 175.800 -0.125 0.000 1.069 117 F CA 0.490 58.378 58.000 -0.187 0.000 1.402 117 F CB -0.306 38.557 39.000 -0.228 0.000 1.116 117 F HN -0.127 nan 8.300 nan 0.000 0.549 118 A N -0.512 122.346 122.820 0.064 0.000 2.251 118 A HA 0.112 4.432 4.320 0.000 0.000 0.209 118 A C 0.781 178.347 177.584 -0.031 0.000 1.187 118 A CA 0.028 52.075 52.037 0.016 0.000 0.823 118 A CB -0.303 18.706 19.000 0.016 0.000 0.846 118 A HN 0.157 nan 8.150 nan 0.000 0.486 119 K N 0.215 120.574 120.400 -0.068 0.000 3.077 119 K HA -0.148 4.172 4.320 0.000 0.000 0.264 119 K C -0.596 175.957 176.600 -0.078 0.000 1.008 119 K CA 0.817 57.053 56.287 -0.085 0.000 0.740 119 K CB -1.741 30.723 32.500 -0.060 0.000 1.273 119 K HN 0.642 nan 8.250 nan 0.000 0.477 120 Q N -0.434 119.310 119.800 -0.093 0.000 2.205 120 Q HA 0.461 4.801 4.340 0.000 0.000 0.249 120 Q C -2.114 173.819 176.000 -0.112 0.000 0.948 120 Q CA -2.233 53.519 55.803 -0.086 0.000 0.895 120 Q CB 0.688 29.379 28.738 -0.078 0.000 1.249 120 Q HN -0.031 nan 8.270 nan 0.000 0.458 121 P HA 0.079 nan 4.420 nan 0.000 0.269 121 P C -0.935 176.289 177.300 -0.128 0.000 1.215 121 P CA 0.005 63.051 63.100 -0.090 0.000 0.780 121 P CB 0.471 32.139 31.700 -0.055 0.000 0.898 122 A N 2.531 125.266 122.820 -0.141 0.000 2.483 122 A HA 0.096 4.416 4.320 0.000 0.000 0.238 122 A C 0.497 178.054 177.584 -0.046 0.000 1.070 122 A CA 0.044 51.964 52.037 -0.194 0.000 0.770 122 A CB -0.357 18.578 19.000 -0.109 0.000 1.008 122 A HN 0.586 nan 8.150 nan 0.000 0.497 123 N N 1.900 120.608 118.700 0.013 0.000 2.485 123 N HA 0.345 5.085 4.740 0.000 0.000 0.243 123 N C 0.961 176.567 175.510 0.160 0.000 0.987 123 N CA 0.343 53.439 53.050 0.076 0.000 0.940 123 N CB 1.397 39.910 38.487 0.044 0.000 1.122 123 N HN 0.609 nan 8.380 nan 0.000 0.509 124 A N 3.557 126.428 122.820 0.084 0.000 1.917 124 A HA -0.232 4.088 4.320 0.000 0.000 0.219 124 A C 1.874 179.458 177.584 -0.001 0.000 1.182 124 A CA 1.933 53.995 52.037 0.042 0.000 0.633 124 A CB -0.434 18.579 19.000 0.021 0.000 0.819 124 A HN 0.766 nan 8.150 nan 0.000 0.448 125 E N 0.522 120.727 120.200 0.008 0.000 2.106 125 E HA -0.158 4.193 4.350 0.000 0.000 0.192 125 E C 1.648 178.235 176.600 -0.022 0.000 0.984 125 E CA 1.655 58.051 56.400 -0.006 0.000 0.806 125 E CB -0.319 29.384 29.700 0.005 0.000 0.750 125 E HN 0.556 nan 8.360 nan 0.000 0.458 126 N N 0.671 119.373 118.700 0.003 0.000 2.309 126 N HA -0.148 4.592 4.740 0.000 0.000 0.182 126 N C 1.543 176.951 175.510 -0.170 0.000 1.018 126 N CA 1.144 54.189 53.050 -0.008 0.000 0.876 126 N CB -0.225 38.318 38.487 0.093 0.000 0.972 126 N HN 0.439 nan 8.380 nan 0.000 0.434 127 E N 1.251 121.256 120.200 -0.326 0.000 2.072 127 E HA -0.181 4.169 4.350 0.000 0.000 0.191 127 E C 1.845 178.276 176.600 -0.281 0.000 0.985 127 E CA 0.894 56.871 56.400 -0.705 0.000 0.801 127 E CB 0.106 29.412 29.700 -0.658 0.000 0.750 127 E HN 0.274 nan 8.360 nan 0.000 0.452 128 K N 0.936 121.250 120.400 -0.144 0.000 2.026 128 K HA -0.193 4.127 4.320 0.000 0.000 0.208 128 K C 2.016 178.584 176.600 -0.053 0.000 1.048 128 K CA 1.608 57.856 56.287 -0.065 0.000 0.929 128 K CB 0.010 32.486 32.500 -0.039 0.000 0.713 128 K HN -0.037 nan 8.250 nan 0.000 0.439 129 K N 0.420 120.787 120.400 -0.055 0.000 2.097 129 K HA -0.154 4.166 4.320 0.000 0.000 0.206 129 K C 2.223 178.799 176.600 -0.040 0.000 1.049 129 K CA 1.748 58.018 56.287 -0.029 0.000 0.933 129 K CB -0.162 32.333 32.500 -0.009 0.000 0.717 129 K HN 0.299 nan 8.250 nan 0.000 0.442 130 M N 1.352 120.905 119.600 -0.078 0.000 2.117 130 M HA -0.207 4.273 4.480 0.000 0.000 0.262 130 M C 1.689 177.962 176.300 -0.044 0.000 1.065 130 M CA 1.719 56.979 55.300 -0.067 0.000 1.114 130 M CB 0.087 32.592 32.600 -0.157 0.000 1.361 130 M HN -0.054 nan 8.290 nan 0.000 0.408 131 K N 0.105 120.529 120.400 0.039 0.000 2.057 131 K HA -0.162 4.158 4.320 0.000 0.000 0.207 131 K C 1.488 178.072 176.600 -0.027 0.000 1.049 131 K CA 1.627 58.009 56.287 0.159 0.000 0.931 131 K CB -0.251 32.379 32.500 0.217 0.000 0.714 131 K HN 0.382 nan 8.250 nan 0.000 0.440 132 D N 0.661 120.996 120.400 -0.109 0.000 2.144 132 D HA -0.129 4.511 4.640 0.000 0.000 0.199 132 D C 1.778 177.813 176.300 -0.442 0.000 0.984 132 D CA 1.199 55.006 54.000 -0.322 0.000 0.834 132 D CB -0.129 40.518 40.800 -0.256 0.000 0.955 132 D HN 0.217 nan 8.370 nan 0.000 0.465 133 A N 0.386 123.123 122.820 -0.139 0.000 1.898 133 A HA -0.114 4.206 4.320 0.000 0.000 0.216 133 A C 2.467 180.017 177.584 -0.056 0.000 1.181 133 A CA 1.125 53.188 52.037 0.043 0.000 0.620 133 A CB -0.627 18.364 19.000 -0.015 0.000 0.819 133 A HN 0.153 nan 8.150 nan 0.000 0.442 134 V N 0.521 120.247 119.914 -0.313 0.000 2.515 134 V HA -0.224 3.896 4.120 0.000 0.000 0.250 134 V C 2.250 178.068 176.094 -0.461 0.000 1.058 134 V CA 2.296 64.274 62.300 -0.537 0.000 1.064 134 V CB -0.841 30.415 31.823 -0.945 0.000 0.675 134 V HN 0.700 nan 8.190 nan 0.000 0.461 135 D N 0.064 120.257 120.400 -0.344 0.000 2.117 135 D HA -0.189 4.451 4.640 0.000 0.000 0.197 135 D C 1.970 178.139 176.300 -0.219 0.000 0.987 135 D CA 1.591 55.508 54.000 -0.138 0.000 0.829 135 D CB -0.222 40.476 40.800 -0.171 0.000 0.961 135 D HN 0.452 nan 8.370 nan 0.000 0.460 136 F N -0.300 119.502 119.950 -0.246 0.000 2.095 136 F HA -0.137 4.390 4.527 0.000 0.000 0.298 136 F C 2.242 177.338 175.800 -1.175 0.000 1.104 136 F CA 0.220 57.853 58.000 -0.611 0.000 1.232 136 F CB -0.291 38.451 39.000 -0.431 0.000 0.987 136 F HN 0.072 nan 8.300 nan 0.000 0.475 137 L N 0.939 121.838 121.223 -0.540 0.000 2.083 137 L HA -0.249 4.091 4.340 0.000 0.000 0.209 137 L C 1.889 178.588 176.870 -0.286 0.000 1.083 137 L CA 1.820 56.371 54.840 -0.481 0.000 0.752 137 L CB -1.087 40.889 42.059 -0.140 0.000 0.899 137 L HN 0.053 nan 8.230 nan 0.000 0.433 138 N N -1.568 117.038 118.700 -0.157 0.000 2.120 138 N HA -0.188 4.552 4.740 0.000 0.000 0.188 138 N C 1.672 177.217 175.510 0.058 0.000 1.024 138 N CA 2.003 55.090 53.050 0.063 0.000 0.852 138 N CB -0.174 38.440 38.487 0.211 0.000 1.003 138 N HN 0.389 nan 8.380 nan 0.000 0.424 139 T N -0.352 114.164 114.554 -0.063 0.000 2.777 139 T HA -0.039 4.311 4.350 0.000 0.000 0.266 139 T C 1.534 176.245 174.700 0.018 0.000 1.040 139 T CA 1.086 63.168 62.100 -0.030 0.000 1.141 139 T CB -0.500 68.355 68.868 -0.022 0.000 0.868 139 T HN 0.262 nan 8.240 nan 0.000 0.444 140 F N 0.892 120.769 119.950 -0.122 0.000 2.126 140 F HA -0.050 4.477 4.527 0.000 0.000 0.299 140 F C 1.981 177.685 175.800 -0.161 0.000 1.096 140 F CA 0.514 58.392 58.000 -0.203 0.000 1.255 140 F CB -0.380 38.434 39.000 -0.309 0.000 0.997 140 F HN 0.088 nan 8.300 nan 0.000 0.479 141 L N -0.373 120.883 121.223 0.055 0.000 2.610 141 L HA -0.038 4.302 4.340 0.000 0.000 0.232 141 L C 0.196 177.000 176.870 -0.110 0.000 1.149 141 L CA -0.042 54.809 54.840 0.020 0.000 0.872 141 L CB -0.486 41.599 42.059 0.044 0.000 0.992 141 L HN -0.045 nan 8.230 nan 0.000 0.447 142 D N 0.207 120.446 120.400 -0.268 0.000 2.339 142 D HA 0.334 4.974 4.640 0.000 0.000 0.256 142 D C 1.006 177.208 176.300 -0.164 0.000 1.214 142 D CA 1.154 54.819 54.000 -0.558 0.000 0.877 142 D CB 1.058 41.602 40.800 -0.426 0.000 1.111 142 D HN 0.232 nan 8.370 nan 0.000 0.478 143 G N 4.065 112.799 108.800 -0.110 0.000 4.890 143 G HA2 -0.295 3.666 3.960 0.000 0.000 0.221 143 G HA3 -0.295 3.666 3.960 0.000 0.000 0.221 143 G C 0.228 175.164 174.900 0.060 0.000 1.472 143 G CA 0.098 45.205 45.100 0.012 0.000 0.962 143 G HN 0.684 nan 8.290 nan 0.000 0.671 144 H N 1.829 120.895 119.070 -0.007 0.000 3.034 144 H HA 0.415 4.971 4.556 0.000 0.000 0.324 144 H C 1.441 176.805 175.328 0.060 0.000 1.015 144 H CA 1.357 57.428 56.048 0.038 0.000 1.429 144 H CB 1.314 31.095 29.762 0.031 0.000 1.429 144 H HN 0.527 nan 8.280 nan 0.000 0.585 145 K N 2.997 123.473 120.400 0.127 0.000 2.243 145 K HA -0.002 4.318 4.320 0.000 0.000 0.201 145 K C -0.462 176.145 176.600 0.012 0.000 1.051 145 K CA 0.714 57.037 56.287 0.059 0.000 0.970 145 K CB 0.420 32.922 32.500 0.003 0.000 0.755 145 K HN 0.480 nan 8.250 nan 0.000 0.465 146 Y N -1.442 119.005 120.300 0.246 0.000 2.587 146 Y HA 0.142 4.693 4.550 0.000 0.000 0.337 146 Y C 1.169 177.163 175.900 0.156 0.000 1.065 146 Y CA -1.039 57.239 58.100 0.296 0.000 1.126 146 Y CB 1.537 40.145 38.460 0.245 0.000 1.279 146 Y HN -0.410 nan 8.280 nan 0.000 0.489 147 V N 0.704 120.754 119.914 0.226 0.000 2.392 147 V HA -0.173 3.947 4.120 0.000 0.000 0.249 147 V C 0.659 176.764 176.094 0.020 0.000 1.059 147 V CA 1.953 64.248 62.300 -0.010 0.000 1.051 147 V CB -0.717 31.073 31.823 -0.055 0.000 0.658 147 V HN 0.700 nan 8.190 nan 0.000 0.455 148 A N -1.021 121.877 122.820 0.130 0.000 2.457 148 A HA 0.671 4.991 4.320 0.000 0.000 0.283 148 A C 0.314 178.005 177.584 0.178 0.000 1.166 148 A CA 0.205 52.286 52.037 0.073 0.000 0.740 148 A CB 0.604 19.626 19.000 0.037 0.000 1.181 148 A HN 1.159 nan 8.150 nan 0.000 0.446 149 G N 1.627 110.624 108.800 0.328 0.000 2.584 149 G HA2 -0.152 3.808 3.960 0.000 0.000 0.229 149 G HA3 -0.152 3.808 3.960 0.000 0.000 0.229 149 G C -0.277 174.759 174.900 0.227 0.000 1.320 149 G CA 0.164 45.449 45.100 0.309 0.000 0.891 149 G HN 0.701 nan 8.290 nan 0.000 0.573 150 D N 0.616 121.052 120.400 0.059 0.000 2.559 150 D HA 0.458 5.098 4.640 0.000 0.000 0.234 150 D C 0.398 176.681 176.300 -0.028 0.000 1.226 150 D CA 0.979 55.033 54.000 0.090 0.000 0.830 150 D CB 0.863 41.658 40.800 -0.009 0.000 1.028 150 D HN 0.504 nan 8.370 nan 0.000 0.492 151 S N 0.379 115.856 115.700 -0.371 0.000 2.550 151 S HA 0.361 4.831 4.470 0.000 0.000 0.270 151 S C -1.282 172.635 174.600 -1.138 0.000 1.145 151 S CA -0.745 56.927 58.200 -0.879 0.000 0.852 151 S CB 1.527 64.519 63.200 -0.346 0.000 1.119 151 S HN 0.087 nan 8.310 nan 0.000 0.465 152 L N 4.360 124.872 121.223 -1.186 0.000 2.513 152 L HA 0.463 4.803 4.340 0.000 0.000 0.272 152 L C 0.505 177.310 176.870 -0.108 0.000 1.187 152 L CA 1.147 55.767 54.840 -0.365 0.000 0.895 152 L CB 0.313 42.355 42.059 -0.028 0.000 1.147 152 L HN 0.885 nan 8.230 nan 0.000 0.483 153 T N 1.419 116.000 114.554 0.044 0.000 2.742 153 T HA 0.394 4.744 4.350 0.000 0.000 0.282 153 T C 1.350 176.114 174.700 0.108 0.000 1.025 153 T CA -0.173 61.973 62.100 0.077 0.000 1.020 153 T CB 0.541 69.471 68.868 0.104 0.000 1.317 153 T HN 0.569 nan 8.240 nan 0.000 0.538 154 I N -0.856 119.765 120.570 0.084 0.000 2.700 154 I HA 0.150 4.320 4.170 0.000 0.000 0.261 154 I C 2.431 178.590 176.117 0.070 0.000 1.219 154 I CA 1.104 62.425 61.300 0.034 0.000 1.463 154 I CB -0.855 37.089 38.000 -0.095 0.000 1.092 154 I HN 0.649 nan 8.210 nan 0.000 0.452 155 A N 1.568 124.453 122.820 0.108 0.000 1.930 155 A HA -0.167 4.153 4.320 0.000 0.000 0.217 155 A C 2.026 179.722 177.584 0.187 0.000 1.175 155 A CA 1.773 53.882 52.037 0.119 0.000 0.627 155 A CB -0.569 18.497 19.000 0.110 0.000 0.815 155 A HN 0.485 nan 8.150 nan 0.000 0.443 156 D N 0.144 120.705 120.400 0.270 0.000 2.144 156 D HA -0.090 4.550 4.640 0.000 0.000 0.200 156 D C 1.983 178.533 176.300 0.416 0.000 0.978 156 D CA 1.093 55.380 54.000 0.478 0.000 0.833 156 D CB -0.153 40.986 40.800 0.565 0.000 0.961 156 D HN 0.457 nan 8.370 nan 0.000 0.470 157 L N 0.394 121.763 121.223 0.242 0.000 2.056 157 L HA -0.134 4.206 4.340 0.000 0.000 0.207 157 L C 2.714 179.676 176.870 0.154 0.000 1.078 157 L CA 1.129 56.070 54.840 0.169 0.000 0.749 157 L CB -0.697 41.418 42.059 0.093 0.000 0.901 157 L HN 0.038 nan 8.230 nan 0.000 0.433 158 T N -0.790 113.839 114.554 0.124 0.000 2.857 158 T HA -0.077 4.273 4.350 0.000 0.000 0.266 158 T C 1.828 176.601 174.700 0.121 0.000 1.048 158 T CA 0.854 63.005 62.100 0.083 0.000 1.139 158 T CB 0.039 68.927 68.868 0.033 0.000 0.874 158 T HN 0.061 nan 8.240 nan 0.000 0.455 159 V N 1.749 121.774 119.914 0.184 0.000 2.515 159 V HA -0.041 4.079 4.120 0.000 0.000 0.250 159 V C 2.459 178.767 176.094 0.357 0.000 1.058 159 V CA 1.323 63.736 62.300 0.188 0.000 1.064 159 V CB -0.587 31.271 31.823 0.059 0.000 0.675 159 V HN 0.423 nan 8.190 nan 0.000 0.461 160 L N 1.062 122.577 121.223 0.487 0.000 2.056 160 L HA 0.002 4.342 4.340 0.000 0.000 0.207 160 L C 2.468 179.471 176.870 0.223 0.000 1.078 160 L CA 2.268 57.361 54.840 0.421 0.000 0.749 160 L CB -0.984 41.224 42.059 0.249 0.000 0.901 160 L HN 0.202 nan 8.230 nan 0.000 0.433 161 A N -1.517 121.392 122.820 0.149 0.000 1.940 161 A HA -0.204 4.116 4.320 0.000 0.000 0.219 161 A C 2.245 179.845 177.584 0.027 0.000 1.176 161 A CA 2.379 54.460 52.037 0.073 0.000 0.631 161 A CB -1.146 17.877 19.000 0.040 0.000 0.814 161 A HN 0.523 nan 8.150 nan 0.000 0.446 162 T N -0.646 113.936 114.554 0.046 0.000 2.732 162 T HA -0.065 4.285 4.350 0.000 0.000 0.261 162 T C 1.896 176.596 174.700 -0.001 0.000 1.040 162 T CA 1.439 63.561 62.100 0.036 0.000 1.145 162 T CB -0.435 68.495 68.868 0.103 0.000 0.866 162 T HN 0.133 nan 8.240 nan 0.000 0.427 163 V N 2.670 122.588 119.914 0.005 0.000 2.407 163 V HA -0.180 3.940 4.120 0.000 0.000 0.248 163 V C 2.835 178.828 176.094 -0.168 0.000 1.055 163 V CA 1.994 64.220 62.300 -0.122 0.000 1.049 163 V CB -1.030 30.751 31.823 -0.070 0.000 0.662 163 V HN 0.663 nan 8.190 nan 0.000 0.455 164 S N -0.262 115.415 115.700 -0.038 0.000 2.419 164 S HA -0.211 4.259 4.470 0.000 0.000 0.233 164 S C 1.848 176.453 174.600 0.009 0.000 1.016 164 S CA 1.818 60.057 58.200 0.065 0.000 0.974 164 S CB -0.742 62.582 63.200 0.206 0.000 0.786 164 S HN 0.611 nan 8.310 nan 0.000 0.492 165 T N 0.589 115.077 114.554 -0.109 0.000 2.857 165 T HA 0.061 4.411 4.350 0.000 0.000 0.266 165 T C 1.351 175.935 174.700 -0.194 0.000 1.048 165 T CA 1.107 63.056 62.100 -0.252 0.000 1.139 165 T CB -0.511 68.004 68.868 -0.587 0.000 0.874 165 T HN 0.449 nan 8.240 nan 0.000 0.455 166 Y N 1.782 121.853 120.300 -0.381 0.000 2.224 166 Y HA -0.138 4.412 4.550 0.000 0.000 0.289 166 Y C 2.449 178.393 175.900 0.073 0.000 1.146 166 Y CA 1.139 59.184 58.100 -0.091 0.000 1.182 166 Y CB -0.447 37.918 38.460 -0.159 0.000 0.983 166 Y HN 0.177 nan 8.280 nan 0.000 0.524 167 D N -0.309 120.180 120.400 0.147 0.000 2.088 167 D HA -0.185 4.455 4.640 0.000 0.000 0.191 167 D C 2.246 178.606 176.300 0.101 0.000 0.992 167 D CA 2.154 56.234 54.000 0.134 0.000 0.831 167 D CB -0.449 40.423 40.800 0.119 0.000 0.973 167 D HN 0.156 nan 8.370 nan 0.000 0.447 168 V N -0.886 119.061 119.914 0.055 0.000 2.594 168 V HA -0.059 4.061 4.120 0.000 0.000 0.253 168 V C 2.236 178.117 176.094 -0.356 0.000 1.069 168 V CA 1.833 64.084 62.300 -0.082 0.000 1.082 168 V CB -1.356 30.469 31.823 0.004 0.000 0.680 168 V HN 0.248 nan 8.190 nan 0.000 0.469 169 A N 0.307 123.027 122.820 -0.165 0.000 2.168 169 A HA 0.377 4.697 4.320 0.000 0.000 0.215 169 A C 2.169 179.769 177.584 0.027 0.000 1.152 169 A CA 1.296 53.222 52.037 -0.185 0.000 0.716 169 A CB -0.911 17.964 19.000 -0.209 0.000 0.794 169 A HN 1.824 nan 8.150 nan 0.000 0.465 170 G N -2.207 106.645 108.800 0.086 0.000 2.141 170 G HA2 -0.250 3.710 3.960 0.000 0.000 0.231 170 G HA3 -0.250 3.710 3.960 0.000 0.000 0.231 170 G C 0.037 175.111 174.900 0.290 0.000 0.984 170 G CA 0.043 45.248 45.100 0.175 0.000 0.660 170 G HN 0.763 nan 8.290 nan 0.000 0.525 171 F N 1.879 121.983 119.950 0.255 0.000 2.484 171 F HA 0.490 5.017 4.527 0.000 0.000 0.360 171 F C 0.903 176.856 175.800 0.255 0.000 1.101 171 F CA -0.319 57.883 58.000 0.337 0.000 1.251 171 F CB 0.619 39.915 39.000 0.493 0.000 1.132 171 F HN 0.179 nan 8.300 nan 0.000 0.570 172 E N 6.988 126.897 120.200 -0.486 0.000 1.791 172 E HA 0.048 4.398 4.350 0.000 0.000 0.263 172 E C 0.906 177.482 176.600 -0.039 0.000 1.213 172 E CA -0.002 56.260 56.400 -0.230 0.000 0.991 172 E CB 0.177 29.727 29.700 -0.250 0.000 1.068 172 E HN 0.768 nan 8.360 nan 0.000 0.417 173 L N 1.589 122.968 121.223 0.261 0.000 2.217 173 L HA -0.124 4.217 4.340 0.000 0.000 0.211 173 L C 2.384 179.446 176.870 0.320 0.000 1.107 173 L CA 0.631 55.713 54.840 0.402 0.000 0.783 173 L CB -0.213 42.006 42.059 0.267 0.000 0.919 173 L HN 0.509 nan 8.230 nan 0.000 0.442 174 A N 1.375 124.302 122.820 0.178 0.000 1.986 174 A HA -0.248 4.072 4.320 0.000 0.000 0.220 174 A C 2.185 179.790 177.584 0.035 0.000 1.171 174 A CA 1.999 54.100 52.037 0.105 0.000 0.640 174 A CB -0.507 18.528 19.000 0.058 0.000 0.811 174 A HN 0.572 nan 8.150 nan 0.000 0.451 175 K N -1.686 118.689 120.400 -0.041 0.000 2.574 175 K HA -0.075 4.245 4.320 0.000 0.000 0.193 175 K C -0.766 175.553 176.600 -0.468 0.000 1.035 175 K CA 0.640 56.761 56.287 -0.276 0.000 0.982 175 K CB -0.305 31.944 32.500 -0.418 0.000 0.795 175 K HN 0.521 nan 8.250 nan 0.000 0.491 176 Y N 1.483 121.792 120.300 0.014 0.000 2.863 176 Y HA 0.239 4.789 4.550 0.000 0.000 0.348 176 Y C -1.726 174.169 175.900 -0.009 0.000 1.028 176 Y CA -2.778 55.330 58.100 0.012 0.000 1.213 176 Y CB 1.231 39.727 38.460 0.060 0.000 1.120 176 Y HN -0.055 nan 8.280 nan 0.000 0.598 177 P HA -0.287 nan 4.420 nan 0.000 0.218 177 P C 0.654 177.907 177.300 -0.077 0.000 1.154 177 P CA 2.106 65.136 63.100 -0.117 0.000 0.872 177 P CB 0.357 31.886 31.700 -0.286 0.000 0.790 178 H N -1.127 118.027 119.070 0.141 0.000 2.395 178 H HA -0.015 4.541 4.556 0.000 0.000 0.299 178 H C 2.126 177.574 175.328 0.199 0.000 1.070 178 H CA 0.635 56.770 56.048 0.145 0.000 1.356 178 H CB -0.497 29.329 29.762 0.107 0.000 1.401 178 H HN -0.078 nan 8.280 nan 0.000 0.524 179 V N 0.836 120.921 119.914 0.287 0.000 2.358 179 V HA -0.227 3.893 4.120 0.000 0.000 0.246 179 V C 2.583 178.909 176.094 0.386 0.000 1.047 179 V CA 1.597 64.060 62.300 0.272 0.000 1.035 179 V CB -0.822 31.084 31.823 0.138 0.000 0.658 179 V HN 0.560 nan 8.190 nan 0.000 0.452 180 A N 0.053 123.054 122.820 0.301 0.000 1.902 180 A HA -0.095 4.225 4.320 0.000 0.000 0.217 180 A C 2.417 180.168 177.584 0.279 0.000 1.181 180 A CA 2.073 54.291 52.037 0.301 0.000 0.623 180 A CB -0.762 18.364 19.000 0.210 0.000 0.818 180 A HN 0.551 nan 8.150 nan 0.000 0.443 181 A N -1.388 121.569 122.820 0.227 0.000 1.873 181 A HA -0.151 4.169 4.320 0.000 0.000 0.215 181 A C 2.019 179.714 177.584 0.184 0.000 1.186 181 A CA 1.564 53.702 52.037 0.169 0.000 0.616 181 A CB -0.997 18.095 19.000 0.154 0.000 0.823 181 A HN 0.911 nan 8.150 nan 0.000 0.442 182 W N -0.649 120.708 121.300 0.096 0.000 2.363 182 W HA -0.243 4.417 4.660 0.000 0.000 0.296 182 W C 1.915 178.505 176.519 0.117 0.000 1.212 182 W CA 1.970 59.353 57.345 0.064 0.000 1.260 182 W CB -0.429 29.079 29.460 0.080 0.000 1.131 182 W HN 0.458 nan 8.180 nan 0.000 0.530 183 Y N 1.671 121.981 120.300 0.016 0.000 2.200 183 Y HA -0.174 4.376 4.550 0.000 0.000 0.290 183 Y C 2.573 178.326 175.900 -0.244 0.000 1.137 183 Y CA 2.420 60.378 58.100 -0.237 0.000 1.163 183 Y CB -1.021 37.506 38.460 0.112 0.000 0.988 183 Y HN 0.075 nan 8.280 nan 0.000 0.518 184 E N 0.795 120.906 120.200 -0.148 0.000 2.085 184 E HA -0.240 4.110 4.350 0.000 0.000 0.194 184 E C 2.172 178.616 176.600 -0.260 0.000 0.994 184 E CA 1.630 57.891 56.400 -0.232 0.000 0.801 184 E CB -0.088 29.566 29.700 -0.076 0.000 0.743 184 E HN 0.563 nan 8.360 nan 0.000 0.453 185 R N -0.546 119.809 120.500 -0.241 0.000 2.062 185 R HA -0.018 4.322 4.340 0.000 0.000 0.229 185 R C 2.559 178.670 176.300 -0.316 0.000 1.128 185 R CA 1.752 57.707 56.100 -0.241 0.000 0.960 185 R CB -0.501 29.669 30.300 -0.217 0.000 0.855 185 R HN 0.126 nan 8.270 nan 0.000 0.432 186 T N 1.836 116.080 114.554 -0.517 0.000 2.857 186 T HA -0.099 4.251 4.350 0.000 0.000 0.266 186 T C 1.693 176.179 174.700 -0.357 0.000 1.048 186 T CA 1.344 63.138 62.100 -0.510 0.000 1.139 186 T CB -0.173 68.109 68.868 -0.977 0.000 0.874 186 T HN 0.411 nan 8.240 nan 0.000 0.455 187 R N 1.506 121.759 120.500 -0.412 0.000 2.293 187 R HA 0.020 4.360 4.340 0.000 0.000 0.219 187 R C 1.748 177.921 176.300 -0.212 0.000 1.091 187 R CA 1.134 57.047 56.100 -0.312 0.000 1.004 187 R CB -0.211 29.775 30.300 -0.524 0.000 0.865 187 R HN 0.300 nan 8.270 nan 0.000 0.469 188 K N 0.570 120.849 120.400 -0.201 0.000 2.306 188 K HA 0.071 4.391 4.320 0.000 0.000 0.200 188 K C 1.692 178.237 176.600 -0.092 0.000 1.083 188 K CA 0.625 56.833 56.287 -0.132 0.000 0.959 188 K CB 0.309 32.734 32.500 -0.126 0.000 0.994 188 K HN 0.202 nan 8.250 nan 0.000 0.492 189 E N 1.505 121.648 120.200 -0.095 0.000 2.152 189 E HA 0.011 4.362 4.350 0.000 0.000 0.192 189 E C 0.410 176.996 176.600 -0.023 0.000 0.983 189 E CA 0.082 56.455 56.400 -0.046 0.000 0.818 189 E CB 0.081 29.766 29.700 -0.025 0.000 0.758 189 E HN 0.200 nan 8.360 nan 0.000 0.467 190 A N 2.887 125.685 122.820 -0.038 0.000 2.565 190 A HA 0.080 4.400 4.320 0.000 0.000 0.237 190 A C -2.267 175.313 177.584 -0.006 0.000 1.053 190 A CA -0.925 51.108 52.037 -0.006 0.000 0.755 190 A CB -0.235 18.757 19.000 -0.012 0.000 0.980 190 A HN -0.097 nan 8.150 nan 0.000 0.506 191 P HA 0.327 nan 4.420 nan 0.000 0.271 191 P C 0.943 178.236 177.300 -0.011 0.000 1.216 191 P CA 1.546 64.642 63.100 -0.007 0.000 0.771 191 P CB 0.806 32.502 31.700 -0.006 0.000 0.864 192 G N 2.586 111.376 108.800 -0.017 0.000 2.143 192 G HA2 -0.308 3.652 3.960 0.000 0.000 0.248 192 G HA3 -0.308 3.652 3.960 0.000 0.000 0.248 192 G C 1.157 176.054 174.900 -0.005 0.000 0.991 192 G CA 0.371 45.462 45.100 -0.016 0.000 0.689 192 G HN 0.647 nan 8.290 nan 0.000 0.522 193 A N 0.150 122.963 122.820 -0.011 0.000 1.917 193 A HA 0.229 4.549 4.320 0.000 0.000 0.219 193 A C 2.860 180.440 177.584 -0.006 0.000 1.182 193 A CA 2.877 54.905 52.037 -0.015 0.000 0.633 193 A CB -0.886 18.091 19.000 -0.039 0.000 0.819 193 A HN 1.878 nan 8.150 nan 0.000 0.448 194 A N -0.229 122.587 122.820 -0.007 0.000 1.972 194 A HA -0.053 4.267 4.320 0.000 0.000 0.219 194 A C 2.100 179.696 177.584 0.020 0.000 1.169 194 A CA 1.448 53.486 52.037 0.002 0.000 0.635 194 A CB -0.592 18.406 19.000 -0.002 0.000 0.810 194 A HN 0.537 nan 8.150 nan 0.000 0.446 195 I N -0.197 120.385 120.570 0.021 0.000 2.179 195 I HA -0.272 3.898 4.170 0.000 0.000 0.242 195 I C 2.546 178.702 176.117 0.065 0.000 1.088 195 I CA 1.583 62.907 61.300 0.040 0.000 1.357 195 I CB -0.556 37.459 38.000 0.024 0.000 1.051 195 I HN 0.501 nan 8.210 nan 0.000 0.409 196 N N 0.862 119.596 118.700 0.057 0.000 2.104 196 N HA -0.215 4.525 4.740 0.000 0.000 0.190 196 N C 1.760 177.319 175.510 0.080 0.000 1.024 196 N CA 1.357 54.452 53.050 0.075 0.000 0.853 196 N CB 0.110 38.637 38.487 0.066 0.000 1.008 196 N HN 0.291 nan 8.380 nan 0.000 0.424 197 E N 0.801 121.036 120.200 0.058 0.000 2.077 197 E HA -0.121 4.229 4.350 0.000 0.000 0.193 197 E C 1.896 178.537 176.600 0.069 0.000 0.989 197 E CA 0.893 57.327 56.400 0.057 0.000 0.800 197 E CB -0.411 29.304 29.700 0.025 0.000 0.746 197 E HN 0.467 nan 8.360 nan 0.000 0.452 198 A N 1.015 123.875 122.820 0.066 0.000 1.930 198 A HA -0.031 4.289 4.320 0.000 0.000 0.217 198 A C 2.478 180.123 177.584 0.102 0.000 1.175 198 A CA 1.740 53.821 52.037 0.073 0.000 0.627 198 A CB -0.933 18.107 19.000 0.067 0.000 0.815 198 A HN 0.329 nan 8.150 nan 0.000 0.443 199 G N 0.982 109.856 108.800 0.123 0.000 2.418 199 G HA2 -0.202 3.758 3.960 0.000 0.000 0.217 199 G HA3 -0.202 3.758 3.960 0.000 0.000 0.217 199 G C 1.532 176.545 174.900 0.188 0.000 1.158 199 G CA 1.186 46.383 45.100 0.161 0.000 0.771 199 G HN 0.830 nan 8.290 nan 0.000 0.545 200 I N -1.859 118.812 120.570 0.168 0.000 2.454 200 I HA -0.028 4.143 4.170 0.000 0.000 0.254 200 I C 2.088 178.339 176.117 0.223 0.000 1.156 200 I CA 1.414 62.843 61.300 0.215 0.000 1.433 200 I CB -0.195 37.901 38.000 0.160 0.000 1.082 200 I HN -0.052 nan 8.210 nan 0.000 0.432 201 E N 1.475 121.759 120.200 0.142 0.000 2.204 201 E HA -0.141 4.209 4.350 0.000 0.000 0.194 201 E C 2.072 178.719 176.600 0.079 0.000 0.989 201 E CA 0.890 57.346 56.400 0.092 0.000 0.824 201 E CB -0.175 29.561 29.700 0.060 0.000 0.756 201 E HN 0.630 nan 8.360 nan 0.000 0.477 202 E N -0.156 120.110 120.200 0.110 0.000 2.216 202 E HA -0.094 4.257 4.350 0.000 0.000 0.192 202 E C 1.811 178.450 176.600 0.065 0.000 0.988 202 E CA 0.238 56.674 56.400 0.059 0.000 0.834 202 E CB -0.286 29.469 29.700 0.090 0.000 0.772 202 E HN 0.228 nan 8.360 nan 0.000 0.479 203 F N 2.049 122.060 119.950 0.102 0.000 2.206 203 F HA -0.023 4.504 4.527 0.000 0.000 0.298 203 F C 2.397 178.369 175.800 0.287 0.000 1.090 203 F CA 1.015 59.191 58.000 0.293 0.000 1.323 203 F CB -0.014 39.199 39.000 0.355 0.000 1.028 203 F HN -0.150 nan 8.300 nan 0.000 0.492 204 R N 1.118 121.697 120.500 0.131 0.000 2.170 204 R HA -0.182 4.159 4.340 0.000 0.000 0.242 204 R C 1.655 177.969 176.300 0.023 0.000 1.145 204 R CA 1.433 57.543 56.100 0.018 0.000 0.984 204 R CB -0.349 29.945 30.300 -0.010 0.000 0.869 204 R HN 0.247 nan 8.270 nan 0.000 0.455 205 K N -0.088 120.210 120.400 -0.170 0.000 2.664 205 K HA -0.147 4.173 4.320 0.000 0.000 0.193 205 K C 0.001 176.364 176.600 -0.395 0.000 1.028 205 K CA 0.625 56.739 56.287 -0.288 0.000 1.005 205 K CB 0.080 32.348 32.500 -0.387 0.000 0.815 205 K HN 0.335 nan 8.250 nan 0.000 0.496 206 Y N -1.457 118.831 120.300 -0.021 0.000 2.612 206 Y HA 0.250 4.800 4.550 0.000 0.000 0.250 206 Y C -0.023 175.637 175.900 -0.401 0.000 1.175 206 Y CA -0.686 57.267 58.100 -0.245 0.000 1.205 206 Y CB 0.358 38.514 38.460 -0.508 0.000 1.201 206 Y HN -0.141 nan 8.280 nan 0.000 0.532 207 F N 0.000 119.887 119.950 -0.105 0.000 2.286 207 F HA 0.000 4.527 4.527 0.000 0.000 0.279 207 F CA 0.000 57.954 58.000 -0.076 0.000 1.383 207 F CB 0.000 38.963 39.000 -0.062 0.000 1.145 207 F HN 0.000 nan 8.300 nan 0.000 0.574