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 2c7i_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEGRLLLLET PGNTRMSLAY DEAIYRSFQY GDKPILRFYR HDRSVIIGYF DATA SEQUENCE QVAEEEVDLD YMKKNGIMLA RRYTGGGAVY HDLGDLNFSV VRSSDDMDIT DATA SEQUENCE SMFRTMNEAV VNSLRILGLD ARPGELNDVS IPVNKKTDIM AGEKKIMGAA DATA SEQUENCE GAMRKGAKLW HAAMLVHTDL DMLSAVLKXX XXXXXXXXXX XXRERVANVT DATA SEQUENCE DFVDVSIDEV RNALIRGFSE TLHIDFREDT ITEKEESLAR ELFDKKYSTE DATA SEQUENCE EWNMGLLR 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 0.000 176.240 176.300 -0.099 0.000 1.140 1 M CA 0.000 55.263 55.300 -0.061 0.000 0.988 1 M CB 0.000 32.563 32.600 -0.061 0.000 1.302 2 E N 1.983 122.130 120.200 -0.090 0.000 2.191 2 E HA 0.731 5.104 4.350 0.039 0.000 0.278 2 E C -0.637 175.884 176.600 -0.132 0.000 0.972 2 E CA -0.396 55.944 56.400 -0.101 0.000 0.804 2 E CB 1.791 31.464 29.700 -0.045 0.000 1.110 2 E HN 0.786 nan 8.360 nan 0.000 0.394 3 G N 2.989 111.663 108.800 -0.211 0.000 2.644 3 G HA2 0.467 4.451 3.960 0.039 0.000 0.307 3 G HA3 0.467 4.451 3.960 0.039 0.000 0.307 3 G C -0.989 174.007 174.900 0.160 0.000 1.250 3 G CA -0.883 44.144 45.100 -0.122 0.000 0.996 3 G HN 0.517 nan 8.290 nan 0.000 0.489 4 R N -0.182 120.497 120.500 0.299 0.000 2.255 4 R HA 0.350 4.714 4.340 0.039 0.000 0.326 4 R C -1.103 175.381 176.300 0.306 0.000 0.986 4 R CA -0.698 55.551 56.100 0.248 0.000 0.847 4 R CB 1.785 32.186 30.300 0.169 0.000 1.111 4 R HN 0.281 nan 8.270 nan 0.000 0.452 5 L N 5.422 126.789 121.223 0.239 0.000 2.259 5 L HA 0.338 4.702 4.340 0.039 0.000 0.288 5 L C -1.153 175.772 176.870 0.091 0.000 1.051 5 L CA -0.094 54.831 54.840 0.142 0.000 0.824 5 L CB 0.692 42.852 42.059 0.168 0.000 1.206 5 L HN 0.536 nan 8.230 nan 0.000 0.429 6 L N 6.691 127.946 121.223 0.053 0.000 2.265 6 L HA 0.346 4.710 4.340 0.039 0.000 0.289 6 L C 0.033 176.933 176.870 0.051 0.000 1.033 6 L CA -0.436 54.418 54.840 0.024 0.000 0.814 6 L CB 1.204 43.248 42.059 -0.025 0.000 1.203 6 L HN 0.580 nan 8.230 nan 0.000 0.423 7 L N 5.459 126.709 121.223 0.045 0.000 2.796 7 L HA 0.234 4.598 4.340 0.039 0.000 0.235 7 L C -0.306 176.569 176.870 0.007 0.000 1.344 7 L CA -0.164 54.714 54.840 0.063 0.000 1.245 7 L CB 0.101 42.182 42.059 0.037 0.000 1.556 7 L HN 0.453 nan 8.230 nan 0.000 0.423 8 L N 2.239 123.442 121.223 -0.034 0.000 2.276 8 L HA 0.411 4.774 4.340 0.039 0.000 0.286 8 L C -0.100 176.700 176.870 -0.118 0.000 1.024 8 L CA 0.101 54.847 54.840 -0.156 0.000 0.826 8 L CB 0.995 42.864 42.059 -0.317 0.000 1.211 8 L HN 0.402 nan 8.230 nan 0.000 0.422 9 E N 1.715 121.878 120.200 -0.061 0.000 2.331 9 E HA 0.618 4.992 4.350 0.039 0.000 0.275 9 E C -1.311 175.315 176.600 0.042 0.000 0.895 9 E CA -0.784 55.639 56.400 0.038 0.000 0.753 9 E CB 1.687 31.452 29.700 0.109 0.000 1.216 9 E HN 0.427 nan 8.360 nan 0.000 0.434 10 T N -0.164 114.453 114.554 0.105 0.000 3.327 10 T HA 0.312 4.686 4.350 0.039 0.000 0.373 10 T C -2.132 172.644 174.700 0.127 0.000 1.589 10 T CA -1.736 60.420 62.100 0.094 0.000 1.497 10 T CB 0.785 69.705 68.868 0.086 0.000 1.032 10 T HN 0.241 nan 8.240 nan 0.000 0.640 11 P HA 0.011 nan 4.420 nan 0.000 0.220 11 P C 1.732 179.101 177.300 0.114 0.000 1.148 11 P CA 0.847 64.037 63.100 0.149 0.000 0.803 11 P CB -0.265 31.493 31.700 0.097 0.000 0.782 12 G N -1.225 107.619 108.800 0.074 0.000 2.848 12 G HA2 -0.113 3.871 3.960 0.039 0.000 0.208 12 G HA3 -0.113 3.871 3.960 0.039 0.000 0.208 12 G C 0.632 175.559 174.900 0.045 0.000 1.152 12 G CA 0.138 45.271 45.100 0.054 0.000 0.789 12 G HN 0.250 nan 8.290 nan 0.000 0.531 13 N N -0.399 118.326 118.700 0.041 0.000 2.707 13 N HA 0.157 4.921 4.740 0.039 0.000 0.249 13 N C 1.047 176.562 175.510 0.007 0.000 1.299 13 N CA -0.309 52.749 53.050 0.013 0.000 0.769 13 N CB 0.647 39.089 38.487 -0.076 0.000 1.236 13 N HN -0.164 nan 8.380 nan 0.000 0.524 14 T N 1.114 115.665 114.554 -0.004 0.000 2.788 14 T HA -0.074 4.300 4.350 0.039 0.000 0.268 14 T C 1.711 176.346 174.700 -0.108 0.000 1.044 14 T CA 1.257 63.265 62.100 -0.153 0.000 1.139 14 T CB 0.158 68.900 68.868 -0.212 0.000 0.867 14 T HN 0.430 nan 8.240 nan 0.000 0.454 15 R N 0.254 120.786 120.500 0.054 0.000 2.120 15 R HA 0.021 4.385 4.340 0.039 0.000 0.234 15 R C 2.348 178.707 176.300 0.098 0.000 1.123 15 R CA 1.305 57.517 56.100 0.188 0.000 0.975 15 R CB -0.305 30.231 30.300 0.393 0.000 0.866 15 R HN 0.289 nan 8.270 nan 0.000 0.446 16 M N 0.103 119.678 119.600 -0.041 0.000 2.200 16 M HA -0.035 4.469 4.480 0.039 0.000 0.265 16 M C 2.168 178.288 176.300 -0.300 0.000 1.066 16 M CA 1.474 56.564 55.300 -0.350 0.000 1.127 16 M CB -0.106 32.114 32.600 -0.633 0.000 1.379 16 M HN -0.042 nan 8.290 nan 0.000 0.420 17 S N 0.011 115.654 115.700 -0.094 0.000 2.370 17 S HA -0.111 4.383 4.470 0.039 0.000 0.226 17 S C 1.801 176.327 174.600 -0.125 0.000 1.033 17 S CA 1.541 59.761 58.200 0.033 0.000 1.011 17 S CB -0.458 62.865 63.200 0.204 0.000 0.852 17 S HN 0.604 nan 8.310 nan 0.000 0.457 18 L N 0.868 121.948 121.223 -0.238 0.000 2.093 18 L HA -0.014 4.350 4.340 0.039 0.000 0.208 18 L C 2.910 179.365 176.870 -0.691 0.000 1.085 18 L CA 1.019 55.644 54.840 -0.358 0.000 0.755 18 L CB -0.804 41.097 42.059 -0.262 0.000 0.904 18 L HN 0.363 nan 8.230 nan 0.000 0.435 19 A N -0.165 122.067 122.820 -0.981 0.000 1.883 19 A HA -0.267 4.076 4.320 0.039 0.000 0.217 19 A C 2.077 179.411 177.584 -0.416 0.000 1.186 19 A CA 1.675 53.211 52.037 -0.837 0.000 0.624 19 A CB -0.943 17.733 19.000 -0.541 0.000 0.822 19 A HN 0.328 nan 8.150 nan 0.000 0.444 20 Y N 0.480 120.608 120.300 -0.287 0.000 2.114 20 Y HA -0.257 4.313 4.550 0.033 0.000 0.282 20 Y C 2.398 178.181 175.900 -0.196 0.000 1.165 20 Y CA 1.724 59.694 58.100 -0.217 0.000 1.148 20 Y CB -0.691 37.628 38.460 -0.235 0.000 0.972 20 Y HN 0.337 nan 8.280 nan 0.000 0.504 21 D N -0.402 119.943 120.400 -0.092 0.000 2.084 21 D HA -0.177 4.487 4.640 0.039 0.000 0.194 21 D C 2.179 178.476 176.300 -0.006 0.000 0.990 21 D CA 1.471 55.413 54.000 -0.096 0.000 0.826 21 D CB -0.354 40.335 40.800 -0.185 0.000 0.971 21 D HN 0.461 nan 8.370 nan 0.000 0.453 22 E N 0.114 120.293 120.200 -0.034 0.000 2.118 22 E HA -0.184 4.189 4.350 0.039 0.000 0.195 22 E C 1.919 178.521 176.600 0.002 0.000 0.992 22 E CA 1.080 57.484 56.400 0.007 0.000 0.804 22 E CB 0.004 29.707 29.700 0.005 0.000 0.741 22 E HN 0.189 nan 8.360 nan 0.000 0.458 23 A N 0.860 123.670 122.820 -0.017 0.000 1.877 23 A HA -0.157 4.187 4.320 0.039 0.000 0.216 23 A C 2.136 179.750 177.584 0.051 0.000 1.186 23 A CA 1.342 53.379 52.037 -0.000 0.000 0.620 23 A CB -0.582 18.418 19.000 -0.000 0.000 0.822 23 A HN 0.316 nan 8.150 nan 0.000 0.443 24 I N -1.824 118.800 120.570 0.089 0.000 2.286 24 I HA -0.238 3.956 4.170 0.039 0.000 0.248 24 I C 2.438 178.678 176.117 0.205 0.000 1.115 24 I CA 1.477 62.857 61.300 0.134 0.000 1.392 24 I CB -0.301 37.764 38.000 0.109 0.000 1.065 24 I HN 0.556 nan 8.210 nan 0.000 0.418 25 Y N 1.616 121.934 120.300 0.030 0.000 2.263 25 Y HA -0.102 4.471 4.550 0.039 0.000 0.292 25 Y C 2.436 178.371 175.900 0.059 0.000 1.130 25 Y CA 1.408 59.522 58.100 0.023 0.000 1.179 25 Y CB -0.234 38.217 38.460 -0.016 0.000 0.998 25 Y HN -0.043 nan 8.280 nan 0.000 0.532 26 R N -0.521 119.883 120.500 -0.160 0.000 2.223 26 R HA 0.014 4.378 4.340 0.039 0.000 0.198 26 R C 2.244 178.481 176.300 -0.105 0.000 0.984 26 R CA 0.909 56.842 56.100 -0.280 0.000 1.018 26 R CB -0.037 30.106 30.300 -0.262 0.000 0.945 26 R HN 0.420 nan 8.270 nan 0.000 0.479 27 S N -0.436 115.260 115.700 -0.007 0.000 2.528 27 S HA 0.036 4.530 4.470 0.039 0.000 0.219 27 S C 0.467 175.098 174.600 0.053 0.000 0.985 27 S CA -0.445 57.763 58.200 0.012 0.000 0.914 27 S CB -0.176 63.031 63.200 0.012 0.000 0.776 27 S HN 0.137 nan 8.310 nan 0.000 0.526 28 F N 3.294 123.225 119.950 -0.031 0.000 2.608 28 F HA 0.196 4.746 4.527 0.038 0.000 0.380 28 F C 0.540 176.344 175.800 0.008 0.000 1.083 28 F CA 0.313 58.317 58.000 0.008 0.000 1.266 28 F CB 0.398 39.428 39.000 0.050 0.000 1.076 28 F HN 0.218 nan 8.300 nan 0.000 0.574 29 Q N 5.355 124.937 119.800 -0.364 0.000 2.333 29 Q HA 0.160 4.523 4.340 0.039 0.000 0.267 29 Q C -1.246 174.661 176.000 -0.154 0.000 1.012 29 Q CA -1.149 54.568 55.803 -0.144 0.000 0.824 29 Q CB 1.838 30.498 28.738 -0.131 0.000 1.290 29 Q HN 0.651 nan 8.270 nan 0.000 0.449 30 Y N 1.280 121.599 120.300 0.031 0.000 2.944 30 Y HA 0.005 4.579 4.550 0.039 0.000 0.340 30 Y C 1.267 177.168 175.900 0.001 0.000 1.275 30 Y CA 2.423 60.589 58.100 0.109 0.000 1.590 30 Y CB 0.044 38.561 38.460 0.095 0.000 1.218 30 Y HN 0.924 nan 8.280 nan 0.000 0.576 31 G N 3.384 111.924 108.800 -0.434 0.000 2.232 31 G HA2 -0.265 3.719 3.960 0.039 0.000 0.226 31 G HA3 -0.265 3.719 3.960 0.039 0.000 0.226 31 G C 0.063 174.815 174.900 -0.246 0.000 0.996 31 G CA -0.045 44.844 45.100 -0.350 0.000 0.626 31 G HN 0.635 nan 8.290 nan 0.000 0.509 32 D N 1.329 121.485 120.400 -0.407 0.000 2.346 32 D HA 0.345 5.009 4.640 0.039 0.000 0.236 32 D C 1.002 177.232 176.300 -0.116 0.000 1.259 32 D CA 0.274 54.002 54.000 -0.453 0.000 0.898 32 D CB 0.387 40.522 40.800 -1.109 0.000 1.178 32 D HN 0.394 nan 8.370 nan 0.000 0.457 33 K N 1.666 122.052 120.400 -0.024 0.000 2.382 33 K HA 0.158 4.501 4.320 0.039 0.000 0.275 33 K C -2.058 174.721 176.600 0.299 0.000 1.009 33 K CA -1.075 55.269 56.287 0.095 0.000 0.970 33 K CB 0.207 32.743 32.500 0.060 0.000 0.934 33 K HN 0.278 nan 8.250 nan 0.000 0.479 34 P HA 0.072 nan 4.420 nan 0.000 0.269 34 P C -0.586 176.932 177.300 0.363 0.000 1.209 34 P CA 0.290 63.562 63.100 0.286 0.000 0.776 34 P CB 0.567 32.374 31.700 0.177 0.000 0.876 35 I N 2.483 123.244 120.570 0.320 0.000 2.436 35 I HA 0.277 4.470 4.170 0.039 0.000 0.289 35 I C -0.213 175.984 176.117 0.134 0.000 1.010 35 I CA -0.999 60.456 61.300 0.258 0.000 1.098 35 I CB 1.859 39.971 38.000 0.186 0.000 1.266 35 I HN 0.143 nan 8.210 nan 0.000 0.434 36 L N 7.589 128.790 121.223 -0.038 0.000 2.294 36 L HA 0.511 4.875 4.340 0.039 0.000 0.283 36 L C -0.408 176.266 176.870 -0.327 0.000 1.015 36 L CA -0.131 54.468 54.840 -0.401 0.000 0.831 36 L CB 0.916 42.344 42.059 -1.052 0.000 1.217 36 L HN 0.559 nan 8.230 nan 0.000 0.420 37 R N 4.263 124.596 120.500 -0.278 0.000 2.460 37 R HA 0.520 4.884 4.340 0.039 0.000 0.303 37 R C -1.645 174.547 176.300 -0.181 0.000 0.968 37 R CA -0.524 55.492 56.100 -0.139 0.000 0.889 37 R CB 0.914 31.172 30.300 -0.071 0.000 1.123 37 R HN 0.519 nan 8.270 nan 0.000 0.455 38 F N 4.780 124.807 119.950 0.128 0.000 2.469 38 F HA 0.463 5.006 4.527 0.026 0.000 0.332 38 F C -0.512 175.425 175.800 0.229 0.000 1.103 38 F CA -0.313 57.756 58.000 0.116 0.000 0.979 38 F CB 1.430 40.402 39.000 -0.047 0.000 1.137 38 F HN 0.464 nan 8.300 nan 0.000 0.463 39 Y N -0.340 120.003 120.300 0.072 0.000 2.656 39 Y HA 0.779 5.336 4.550 0.011 0.000 0.334 39 Y C -1.307 174.508 175.900 -0.142 0.000 1.179 39 Y CA -1.730 56.344 58.100 -0.044 0.000 1.050 39 Y CB 1.414 39.827 38.460 -0.078 0.000 1.308 39 Y HN 0.448 nan 8.280 nan 0.000 0.456 40 R N 0.497 120.938 120.500 -0.099 0.000 2.854 40 R HA 0.534 4.898 4.340 0.039 0.000 0.271 40 R C -1.500 174.707 176.300 -0.154 0.000 0.996 40 R CA -1.209 54.740 56.100 -0.251 0.000 0.961 40 R CB 2.077 32.295 30.300 -0.137 0.000 1.182 40 R HN 0.828 nan 8.270 nan 0.000 0.479 41 H N -0.735 118.351 119.070 0.027 0.000 2.533 41 H HA 0.204 4.777 4.556 0.029 0.000 0.343 41 H C -0.589 174.748 175.328 0.016 0.000 1.160 41 H CA -0.962 55.130 56.048 0.074 0.000 1.218 41 H CB 1.486 31.340 29.762 0.154 0.000 1.566 41 H HN 0.386 nan 8.280 nan 0.000 0.522 42 D N 0.461 120.955 120.400 0.157 0.000 2.411 42 D HA 0.087 4.750 4.640 0.039 0.000 0.251 42 D C -0.100 176.229 176.300 0.047 0.000 1.201 42 D CA -0.665 53.383 54.000 0.079 0.000 0.996 42 D CB 0.800 41.645 40.800 0.076 0.000 1.101 42 D HN 0.428 nan 8.370 nan 0.000 0.504 43 R N 0.475 120.991 120.500 0.026 0.000 2.730 43 R HA 0.082 4.446 4.340 0.039 0.000 0.327 43 R C -0.429 175.874 176.300 0.004 0.000 0.825 43 R CA 0.707 56.806 56.100 -0.003 0.000 1.130 43 R CB -0.215 30.184 30.300 0.164 0.000 0.883 43 R HN 0.169 nan 8.270 nan 0.000 0.407 44 S N 1.213 116.833 115.700 -0.133 0.000 2.537 44 S HA 0.339 4.833 4.470 0.039 0.000 0.270 44 S C -0.951 173.620 174.600 -0.049 0.000 1.142 44 S CA -0.869 57.309 58.200 -0.038 0.000 0.870 44 S CB 2.405 65.577 63.200 -0.046 0.000 1.112 44 S HN 0.215 nan 8.310 nan 0.000 0.466 45 V N 3.083 123.025 119.914 0.047 0.000 2.398 45 V HA 0.534 4.677 4.120 0.039 0.000 0.286 45 V C -0.676 175.392 176.094 -0.044 0.000 1.026 45 V CA -0.478 61.848 62.300 0.043 0.000 0.868 45 V CB 1.213 33.104 31.823 0.113 0.000 0.982 45 V HN 0.755 nan 8.190 nan 0.000 0.443 46 I N 6.395 126.895 120.570 -0.117 0.000 2.355 46 I HA 0.490 4.684 4.170 0.039 0.000 0.288 46 I C 0.005 176.099 176.117 -0.038 0.000 0.999 46 I CA -0.439 60.809 61.300 -0.086 0.000 1.163 46 I CB 1.429 39.343 38.000 -0.145 0.000 1.316 46 I HN 0.587 nan 8.210 nan 0.000 0.454 47 I N 2.539 123.095 120.570 -0.024 0.000 2.566 47 I HA 0.758 4.952 4.170 0.039 0.000 0.303 47 I C 0.759 176.871 176.117 -0.009 0.000 0.983 47 I CA -0.546 60.738 61.300 -0.027 0.000 1.235 47 I CB 1.192 39.153 38.000 -0.065 0.000 1.386 47 I HN 0.529 nan 8.210 nan 0.000 0.494 48 G N 2.090 110.899 108.800 0.015 0.000 2.594 48 G HA2 0.033 4.016 3.960 0.039 0.000 0.243 48 G HA3 0.033 4.016 3.960 0.039 0.000 0.243 48 G C 0.093 174.979 174.900 -0.023 0.000 1.229 48 G CA -0.297 44.841 45.100 0.063 0.000 0.843 48 G HN 0.871 nan 8.290 nan 0.000 0.578 49 Y N 0.671 120.851 120.300 -0.199 0.000 2.139 49 Y HA -0.218 4.354 4.550 0.037 0.000 0.282 49 Y C 1.863 177.428 175.900 -0.558 0.000 1.179 49 Y CA 1.971 59.777 58.100 -0.491 0.000 1.161 49 Y CB -0.129 37.881 38.460 -0.750 0.000 0.970 49 Y HN 0.395 nan 8.280 nan 0.000 0.511 50 F N 0.025 119.953 119.950 -0.037 0.000 2.693 50 F HA 0.197 4.748 4.527 0.040 0.000 0.303 50 F C 0.707 176.427 175.800 -0.133 0.000 1.097 50 F CA -0.243 57.699 58.000 -0.096 0.000 1.330 50 F CB -0.278 38.741 39.000 0.032 0.000 1.067 50 F HN -0.081 nan 8.300 nan 0.000 0.565 51 Q N 0.784 120.567 119.800 -0.028 0.000 2.259 51 Q HA 0.384 4.748 4.340 0.039 0.000 0.246 51 Q C -0.360 175.580 176.000 -0.101 0.000 0.920 51 Q CA -0.630 55.150 55.803 -0.038 0.000 0.895 51 Q CB 2.599 31.318 28.738 -0.031 0.000 1.220 51 Q HN -0.062 nan 8.270 nan 0.000 0.439 52 V N 2.470 122.343 119.914 -0.068 0.000 2.408 52 V HA 0.084 4.228 4.120 0.039 0.000 0.267 52 V C 0.971 177.023 176.094 -0.071 0.000 1.047 52 V CA 0.202 62.455 62.300 -0.078 0.000 0.937 52 V CB 0.540 32.331 31.823 -0.054 0.000 0.999 52 V HN 1.018 nan 8.190 nan 0.000 0.472 53 A N 4.486 127.254 122.820 -0.085 0.000 1.865 53 A HA -0.169 4.175 4.320 0.039 0.000 0.217 53 A C 2.226 179.784 177.584 -0.043 0.000 1.191 53 A CA 2.147 54.144 52.037 -0.067 0.000 0.623 53 A CB -0.622 18.334 19.000 -0.074 0.000 0.826 53 A HN 1.042 nan 8.150 nan 0.000 0.444 54 E N -0.049 120.128 120.200 -0.040 0.000 2.268 54 E HA -0.161 4.212 4.350 0.039 0.000 0.195 54 E C 1.669 178.253 176.600 -0.027 0.000 0.995 54 E CA 1.340 57.723 56.400 -0.028 0.000 0.836 54 E CB -0.710 28.974 29.700 -0.026 0.000 0.763 54 E HN 0.860 nan 8.360 nan 0.000 0.491 55 E N -0.656 119.526 120.200 -0.031 0.000 2.285 55 E HA -0.078 4.295 4.350 0.039 0.000 0.194 55 E C 1.705 178.289 176.600 -0.028 0.000 0.997 55 E CA 0.876 57.259 56.400 -0.028 0.000 0.845 55 E CB 0.297 29.980 29.700 -0.028 0.000 0.782 55 E HN 0.448 nan 8.360 nan 0.000 0.491 56 E N -0.027 120.156 120.200 -0.029 0.000 2.290 56 E HA 0.037 4.411 4.350 0.039 0.000 0.197 56 E C 0.771 177.355 176.600 -0.027 0.000 0.948 56 E CA 0.365 56.750 56.400 -0.026 0.000 0.895 56 E CB 1.086 30.771 29.700 -0.024 0.000 0.865 56 E HN 0.104 nan 8.360 nan 0.000 0.486 57 V N -0.867 119.032 119.914 -0.025 0.000 3.007 57 V HA 0.461 4.604 4.120 0.039 0.000 0.311 57 V C -0.724 175.357 176.094 -0.021 0.000 1.120 57 V CA -1.199 61.087 62.300 -0.023 0.000 0.980 57 V CB 2.547 34.371 31.823 0.002 0.000 1.033 57 V HN -0.212 nan 8.190 nan 0.000 0.429 58 D N 2.483 122.861 120.400 -0.037 0.000 2.359 58 D HA 0.286 4.950 4.640 0.039 0.000 0.250 58 D C 0.944 177.278 176.300 0.056 0.000 1.264 58 D CA 0.222 54.213 54.000 -0.014 0.000 0.911 58 D CB 1.069 41.818 40.800 -0.085 0.000 1.056 58 D HN 0.665 nan 8.370 nan 0.000 0.499 59 L N 2.843 124.095 121.223 0.047 0.000 2.179 59 L HA -0.066 4.297 4.340 0.039 0.000 0.208 59 L C 1.940 178.857 176.870 0.078 0.000 1.096 59 L CA 0.503 55.378 54.840 0.058 0.000 0.779 59 L CB -0.116 41.960 42.059 0.028 0.000 0.922 59 L HN 0.349 nan 8.230 nan 0.000 0.443 60 D N -0.048 120.399 120.400 0.078 0.000 2.097 60 D HA -0.307 4.357 4.640 0.039 0.000 0.195 60 D C 2.089 178.456 176.300 0.112 0.000 0.989 60 D CA 1.414 55.461 54.000 0.077 0.000 0.827 60 D CB -0.148 40.691 40.800 0.065 0.000 0.966 60 D HN 0.386 nan 8.370 nan 0.000 0.456 61 Y N -0.081 120.219 120.300 -0.000 0.000 2.509 61 Y HA -0.020 4.552 4.550 0.037 0.000 0.293 61 Y C 2.125 178.029 175.900 0.007 0.000 1.133 61 Y CA 0.821 58.920 58.100 -0.002 0.000 1.283 61 Y CB -0.013 38.440 38.460 -0.012 0.000 1.001 61 Y HN -0.027 nan 8.280 nan 0.000 0.555 62 M N 0.693 120.455 119.600 0.271 0.000 2.081 62 M HA -0.143 4.360 4.480 0.039 0.000 0.261 62 M C 2.673 179.011 176.300 0.062 0.000 1.075 62 M CA 2.076 57.484 55.300 0.181 0.000 1.133 62 M CB -0.512 32.183 32.600 0.159 0.000 1.330 62 M HN 0.241 nan 8.290 nan 0.000 0.414 63 K N 1.182 121.611 120.400 0.048 0.000 2.001 63 K HA -0.257 4.087 4.320 0.039 0.000 0.223 63 K C 2.144 178.733 176.600 -0.019 0.000 1.055 63 K CA 3.042 59.341 56.287 0.019 0.000 0.965 63 K CB -2.055 30.456 32.500 0.019 0.000 0.730 63 K HN 0.481 nan 8.250 nan 0.000 0.449 64 K N 0.971 121.341 120.400 -0.050 0.000 2.173 64 K HA -0.208 4.136 4.320 0.039 0.000 0.207 64 K C 2.005 178.518 176.600 -0.145 0.000 1.046 64 K CA 2.319 58.548 56.287 -0.097 0.000 0.929 64 K CB -1.011 31.415 32.500 -0.123 0.000 0.720 64 K HN 0.785 nan 8.250 nan 0.000 0.453 65 N N -1.294 117.287 118.700 -0.198 0.000 2.235 65 N HA 0.316 5.080 4.740 0.039 0.000 0.209 65 N C 0.721 176.205 175.510 -0.042 0.000 1.122 65 N CA 0.464 53.404 53.050 -0.183 0.000 0.845 65 N CB 0.808 39.083 38.487 -0.353 0.000 1.004 65 N HN 0.583 nan 8.380 nan 0.000 0.499 66 G N 1.267 110.059 108.800 -0.013 0.000 2.305 66 G HA2 -0.284 3.699 3.960 0.039 0.000 0.287 66 G HA3 -0.284 3.699 3.960 0.039 0.000 0.287 66 G C -0.113 174.830 174.900 0.070 0.000 1.036 66 G CA -0.002 45.116 45.100 0.030 0.000 0.887 66 G HN 0.334 nan 8.290 nan 0.000 0.505 67 I N 0.311 120.938 120.570 0.094 0.000 2.325 67 I HA 0.307 4.500 4.170 0.039 0.000 0.291 67 I C 0.974 177.159 176.117 0.114 0.000 1.019 67 I CA -0.622 60.770 61.300 0.153 0.000 1.302 67 I CB 1.438 39.585 38.000 0.246 0.000 1.401 67 I HN 0.255 nan 8.210 nan 0.000 0.485 68 M N 7.074 126.730 119.600 0.094 0.000 2.219 68 M HA 0.211 4.715 4.480 0.039 0.000 0.353 68 M C -0.809 175.529 176.300 0.063 0.000 1.304 68 M CA -0.480 54.862 55.300 0.070 0.000 1.115 68 M CB 0.911 33.546 32.600 0.058 0.000 1.664 68 M HN 0.480 nan 8.290 nan 0.000 0.459 69 L N 6.112 127.368 121.223 0.056 0.000 2.292 69 L HA 0.740 5.104 4.340 0.039 0.000 0.284 69 L C -1.023 175.873 176.870 0.043 0.000 1.065 69 L CA 0.231 55.094 54.840 0.039 0.000 0.806 69 L CB 1.007 43.081 42.059 0.025 0.000 1.175 69 L HN 0.774 nan 8.230 nan 0.000 0.431 70 A N 5.662 128.502 122.820 0.034 0.000 2.449 70 A HA 0.709 5.052 4.320 0.039 0.000 0.302 70 A C -0.926 176.696 177.584 0.063 0.000 1.048 70 A CA -0.828 51.263 52.037 0.090 0.000 0.708 70 A CB 1.181 20.238 19.000 0.094 0.000 1.274 70 A HN 0.780 nan 8.150 nan 0.000 0.410 71 R N 1.317 121.864 120.500 0.079 0.000 2.368 71 R HA 0.540 4.904 4.340 0.039 0.000 0.302 71 R C 0.169 176.682 176.300 0.355 0.000 1.002 71 R CA -0.512 55.559 56.100 -0.048 0.000 0.929 71 R CB 0.835 30.730 30.300 -0.675 0.000 1.073 71 R HN 0.934 nan 8.270 nan 0.000 0.464 72 R N 2.272 122.959 120.500 0.312 0.000 2.700 72 R HA 0.147 4.510 4.340 0.039 0.000 0.253 72 R C 0.343 177.010 176.300 0.610 0.000 1.091 72 R CA -0.741 55.669 56.100 0.517 0.000 1.104 72 R CB 0.135 30.617 30.300 0.304 0.000 1.202 72 R HN 0.649 nan 8.270 nan 0.000 0.532 73 Y N 0.765 121.368 120.300 0.506 0.000 2.337 73 Y HA -0.016 4.557 4.550 0.037 0.000 0.293 73 Y C 0.514 176.532 175.900 0.197 0.000 1.123 73 Y CA 1.257 59.605 58.100 0.414 0.000 1.201 73 Y CB 0.097 38.751 38.460 0.324 0.000 1.011 73 Y HN 0.758 nan 8.280 nan 0.000 0.545 74 T N -0.962 113.661 114.554 0.115 0.000 2.788 74 T HA 0.528 4.902 4.350 0.039 0.000 0.287 74 T C 0.905 175.651 174.700 0.078 0.000 1.007 74 T CA -0.378 61.736 62.100 0.023 0.000 1.005 74 T CB 1.123 70.144 68.868 0.256 0.000 1.012 74 T HN 0.353 nan 8.240 nan 0.000 0.530 75 G N -1.037 107.857 108.800 0.157 0.000 2.494 75 G HA2 0.608 4.592 3.960 0.039 0.000 0.270 75 G HA3 0.608 4.592 3.960 0.039 0.000 0.270 75 G C 0.492 175.507 174.900 0.191 0.000 1.423 75 G CA -0.337 44.956 45.100 0.322 0.000 1.055 75 G HN 1.712 nan 8.290 nan 0.000 0.536 76 G N -2.575 106.323 108.800 0.162 0.000 2.549 76 G HA2 0.458 4.442 3.960 0.039 0.000 0.404 76 G HA3 0.458 4.442 3.960 0.039 0.000 0.404 76 G C 0.236 175.179 174.900 0.072 0.000 1.292 76 G CA 0.005 45.148 45.100 0.072 0.000 0.935 76 G HN 1.685 nan 8.290 nan 0.000 0.512 77 G N -0.878 107.944 108.800 0.037 0.000 2.642 77 G HA2 0.882 4.866 3.960 0.039 0.000 0.291 77 G HA3 0.882 4.866 3.960 0.039 0.000 0.291 77 G C 0.411 175.328 174.900 0.027 0.000 1.345 77 G CA 0.543 45.660 45.100 0.029 0.000 1.043 77 G HN 2.101 nan 8.290 nan 0.000 0.528 78 A N -1.124 121.706 122.820 0.016 0.000 2.327 78 A HA 0.652 4.995 4.320 0.039 0.000 0.283 78 A C -0.028 177.568 177.584 0.020 0.000 1.127 78 A CA -0.079 51.964 52.037 0.011 0.000 0.810 78 A CB 0.696 19.699 19.000 0.004 0.000 1.066 78 A HN 1.933 nan 8.150 nan 0.000 0.492 79 V N -0.237 119.679 119.914 0.004 0.000 2.888 79 V HA 0.661 4.805 4.120 0.039 0.000 0.309 79 V C -1.071 175.035 176.094 0.020 0.000 1.114 79 V CA -0.895 61.422 62.300 0.028 0.000 0.940 79 V CB 1.200 33.040 31.823 0.028 0.000 1.021 79 V HN 0.930 nan 8.190 nan 0.000 0.426 80 Y N 3.558 123.865 120.300 0.011 0.000 2.320 80 Y HA 0.793 5.375 4.550 0.054 0.000 0.334 80 Y C -0.316 175.710 175.900 0.210 0.000 1.055 80 Y CA -0.031 58.098 58.100 0.048 0.000 1.143 80 Y CB 1.089 39.592 38.460 0.071 0.000 1.193 80 Y HN 0.910 nan 8.280 nan 0.000 0.477 81 H N 3.942 122.699 119.070 -0.522 0.000 2.569 81 H HA 0.431 5.010 4.556 0.038 0.000 0.357 81 H C -0.794 174.130 175.328 -0.673 0.000 1.153 81 H CA -1.019 54.797 56.048 -0.387 0.000 1.193 81 H CB 1.706 31.427 29.762 -0.067 0.000 1.602 81 H HN 0.797 nan 8.280 nan 0.000 0.523 82 D N -0.059 120.201 120.400 -0.234 0.000 2.812 82 D HA 0.109 4.773 4.640 0.039 0.000 0.318 82 D C 0.503 176.750 176.300 -0.089 0.000 1.234 82 D CA -0.772 53.145 54.000 -0.139 0.000 0.989 82 D CB 0.574 41.360 40.800 -0.023 0.000 1.442 82 D HN 0.345 nan 8.370 nan 0.000 0.537 83 L N -0.122 121.076 121.223 -0.042 0.000 2.551 83 L HA 0.188 4.551 4.340 0.039 0.000 0.228 83 L C 2.028 178.786 176.870 -0.186 0.000 1.153 83 L CA 1.184 55.989 54.840 -0.060 0.000 0.851 83 L CB -0.363 41.709 42.059 0.021 0.000 0.959 83 L HN 0.677 nan 8.230 nan 0.000 0.451 84 G N -1.543 107.086 108.800 -0.286 0.000 2.920 84 G HA2 -0.065 3.918 3.960 0.039 0.000 0.208 84 G HA3 -0.065 3.918 3.960 0.039 0.000 0.208 84 G C 0.301 174.942 174.900 -0.433 0.000 1.159 84 G CA -0.096 44.573 45.100 -0.719 0.000 0.784 84 G HN 0.193 nan 8.290 nan 0.000 0.535 85 D N 0.275 120.507 120.400 -0.281 0.000 2.233 85 D HA 0.286 4.950 4.640 0.039 0.000 0.240 85 D C -0.861 175.265 176.300 -0.290 0.000 1.074 85 D CA -0.411 53.434 54.000 -0.259 0.000 0.838 85 D CB 2.635 43.228 40.800 -0.344 0.000 1.124 85 D HN -0.035 nan 8.370 nan 0.000 0.475 86 L N 3.850 124.952 121.223 -0.202 0.000 2.257 86 L HA 0.241 4.604 4.340 0.039 0.000 0.290 86 L C -0.128 176.639 176.870 -0.171 0.000 1.044 86 L CA -0.365 54.381 54.840 -0.157 0.000 0.810 86 L CB 0.436 42.472 42.059 -0.038 0.000 1.193 86 L HN 0.203 nan 8.230 nan 0.000 0.425 87 N N 5.630 124.034 118.700 -0.493 0.000 2.509 87 N HA 0.587 5.351 4.740 0.039 0.000 0.287 87 N C -1.279 173.926 175.510 -0.508 0.000 1.121 87 N CA -0.217 52.364 53.050 -0.782 0.000 0.977 87 N CB 1.349 38.827 38.487 -1.681 0.000 1.167 87 N HN 0.521 nan 8.380 nan 0.000 0.476 88 F N -1.515 118.099 119.950 -0.560 0.000 2.641 88 F HA 0.565 5.110 4.527 0.029 0.000 0.308 88 F C -0.628 175.050 175.800 -0.204 0.000 1.105 88 F CA -1.143 56.588 58.000 -0.448 0.000 0.964 88 F CB 1.314 39.849 39.000 -0.777 0.000 1.294 88 F HN 0.293 nan 8.300 nan 0.000 0.442 89 S N 0.995 116.679 115.700 -0.026 0.000 2.548 89 S HA 0.896 5.390 4.470 0.039 0.000 0.286 89 S C -1.591 173.015 174.600 0.010 0.000 1.098 89 S CA -0.829 57.376 58.200 0.008 0.000 0.930 89 S CB 1.931 65.166 63.200 0.060 0.000 1.070 89 S HN 0.759 nan 8.310 nan 0.000 0.480 90 V N 1.879 121.868 119.914 0.126 0.000 2.531 90 V HA 0.591 4.734 4.120 0.039 0.000 0.301 90 V C -0.870 175.259 176.094 0.059 0.000 1.034 90 V CA -0.630 61.737 62.300 0.111 0.000 0.865 90 V CB 1.676 33.633 31.823 0.224 0.000 0.995 90 V HN 0.856 nan 8.190 nan 0.000 0.424 91 V N 6.090 125.998 119.914 -0.010 0.000 2.448 91 V HA 0.662 4.805 4.120 0.039 0.000 0.295 91 V C -0.049 175.830 176.094 -0.359 0.000 1.025 91 V CA -0.608 61.592 62.300 -0.166 0.000 0.859 91 V CB 1.789 33.522 31.823 -0.150 0.000 0.988 91 V HN 0.882 nan 8.190 nan 0.000 0.431 92 R N 2.080 122.333 120.500 -0.413 0.000 2.836 92 R HA 0.575 4.938 4.340 0.039 0.000 0.269 92 R C -0.586 175.547 176.300 -0.278 0.000 1.010 92 R CA -0.873 55.038 56.100 -0.315 0.000 0.930 92 R CB 2.168 32.446 30.300 -0.036 0.000 1.218 92 R HN 0.629 nan 8.270 nan 0.000 0.473 93 S N 0.729 116.477 115.700 0.079 0.000 2.563 93 S HA 0.071 4.565 4.470 0.039 0.000 0.284 93 S C -0.030 174.712 174.600 0.235 0.000 1.331 93 S CA 0.151 58.516 58.200 0.275 0.000 1.047 93 S CB 0.783 64.018 63.200 0.059 0.000 0.859 93 S HN 0.467 nan 8.310 nan 0.000 0.514 94 S N 0.385 116.299 115.700 0.356 0.000 2.557 94 S HA 0.355 4.849 4.470 0.039 0.000 0.291 94 S C -0.455 174.293 174.600 0.246 0.000 1.116 94 S CA -0.777 57.568 58.200 0.241 0.000 0.992 94 S CB 1.038 64.342 63.200 0.173 0.000 1.028 94 S HN 0.646 nan 8.310 nan 0.000 0.484 95 D N 2.433 122.940 120.400 0.179 0.000 2.398 95 D HA 0.200 4.863 4.640 0.039 0.000 0.210 95 D C -0.297 176.036 176.300 0.056 0.000 1.094 95 D CA 0.451 54.515 54.000 0.107 0.000 0.839 95 D CB 0.551 41.428 40.800 0.128 0.000 0.963 95 D HN 0.809 nan 8.370 nan 0.000 0.506 96 D N -1.801 118.640 120.400 0.068 0.000 2.677 96 D HA 0.211 4.874 4.640 0.039 0.000 0.298 96 D C 0.014 176.354 176.300 0.066 0.000 1.250 96 D CA -0.590 53.443 54.000 0.055 0.000 0.888 96 D CB 0.792 41.622 40.800 0.051 0.000 1.397 96 D HN -0.368 nan 8.370 nan 0.000 0.461 97 M N 0.429 120.066 119.600 0.061 0.000 2.771 97 M HA 0.221 4.725 4.480 0.039 0.000 0.341 97 M C -0.522 175.823 176.300 0.075 0.000 1.226 97 M CA -0.331 55.013 55.300 0.073 0.000 0.955 97 M CB -0.532 32.108 32.600 0.066 0.000 1.318 97 M HN 0.429 nan 8.290 nan 0.000 0.514 98 D N 1.504 121.946 120.400 0.071 0.000 2.483 98 D HA 0.145 4.809 4.640 0.039 0.000 0.220 98 D C 1.030 177.387 176.300 0.095 0.000 1.173 98 D CA 0.070 54.113 54.000 0.071 0.000 0.964 98 D CB 0.257 41.090 40.800 0.055 0.000 1.046 98 D HN 0.339 nan 8.370 nan 0.000 0.517 99 I N 1.910 122.557 120.570 0.128 0.000 2.439 99 I HA -0.216 3.978 4.170 0.039 0.000 0.251 99 I C 1.633 177.925 176.117 0.292 0.000 1.139 99 I CA 0.760 62.185 61.300 0.208 0.000 1.438 99 I CB 0.299 38.447 38.000 0.246 0.000 1.085 99 I HN 0.250 nan 8.210 nan 0.000 0.427 100 T N 0.102 114.769 114.554 0.188 0.000 2.720 100 T HA -0.173 4.201 4.350 0.039 0.000 0.268 100 T C 1.951 176.742 174.700 0.151 0.000 1.037 100 T CA 1.966 64.163 62.100 0.162 0.000 1.144 100 T CB -0.141 68.774 68.868 0.079 0.000 0.864 100 T HN 0.334 nan 8.240 nan 0.000 0.444 101 S N 0.623 116.381 115.700 0.096 0.000 2.436 101 S HA 0.120 4.614 4.470 0.039 0.000 0.228 101 S C 1.939 176.545 174.600 0.010 0.000 1.014 101 S CA 0.567 58.795 58.200 0.047 0.000 0.950 101 S CB -0.273 62.944 63.200 0.028 0.000 0.784 101 S HN 0.467 nan 8.310 nan 0.000 0.504 102 M N 0.480 120.089 119.600 0.015 0.000 2.067 102 M HA -0.121 4.383 4.480 0.039 0.000 0.260 102 M C 1.493 177.654 176.300 -0.232 0.000 1.069 102 M CA 1.779 57.009 55.300 -0.117 0.000 1.117 102 M CB -0.296 32.226 32.600 -0.129 0.000 1.334 102 M HN 0.263 nan 8.290 nan 0.000 0.407 103 F N 0.312 120.233 119.950 -0.047 0.000 2.126 103 F HA -0.208 4.342 4.527 0.039 0.000 0.299 103 F C 2.758 178.494 175.800 -0.106 0.000 1.096 103 F CA 2.173 60.152 58.000 -0.034 0.000 1.255 103 F CB -0.700 38.361 39.000 0.103 0.000 0.997 103 F HN 0.235 nan 8.300 nan 0.000 0.479 104 R N -0.032 120.528 120.500 0.099 0.000 2.081 104 R HA -0.151 4.212 4.340 0.039 0.000 0.235 104 R C 1.953 178.200 176.300 -0.089 0.000 1.131 104 R CA 2.066 58.177 56.100 0.017 0.000 0.960 104 R CB -0.697 29.616 30.300 0.022 0.000 0.856 104 R HN 0.170 nan 8.270 nan 0.000 0.436 105 T N 1.212 115.681 114.554 -0.143 0.000 2.777 105 T HA -0.075 4.299 4.350 0.039 0.000 0.266 105 T C 1.798 176.281 174.700 -0.363 0.000 1.040 105 T CA 1.356 63.332 62.100 -0.208 0.000 1.141 105 T CB -0.017 68.745 68.868 -0.176 0.000 0.868 105 T HN 0.174 nan 8.240 nan 0.000 0.444 106 M N 1.550 120.825 119.600 -0.542 0.000 2.175 106 M HA 0.020 4.524 4.480 0.039 0.000 0.264 106 M C 1.964 177.914 176.300 -0.583 0.000 1.063 106 M CA 1.072 55.847 55.300 -0.874 0.000 1.119 106 M CB -1.277 30.147 32.600 -1.960 0.000 1.377 106 M HN 0.158 nan 8.290 nan 0.000 0.415 107 N N 0.640 119.164 118.700 -0.293 0.000 2.166 107 N HA -0.170 4.593 4.740 0.039 0.000 0.186 107 N C 1.654 177.105 175.510 -0.099 0.000 1.019 107 N CA 1.149 54.169 53.050 -0.050 0.000 0.856 107 N CB -0.300 38.221 38.487 0.057 0.000 0.993 107 N HN 0.501 nan 8.380 nan 0.000 0.426 108 E N 0.587 120.690 120.200 -0.162 0.000 2.058 108 E HA -0.150 4.224 4.350 0.039 0.000 0.194 108 E C 1.772 178.230 176.600 -0.237 0.000 0.997 108 E CA 1.279 57.582 56.400 -0.161 0.000 0.801 108 E CB -0.045 29.562 29.700 -0.155 0.000 0.746 108 E HN 0.332 nan 8.360 nan 0.000 0.450 109 A N 0.360 122.917 122.820 -0.438 0.000 1.902 109 A HA -0.133 4.211 4.320 0.039 0.000 0.217 109 A C 2.401 179.716 177.584 -0.448 0.000 1.181 109 A CA 1.453 53.075 52.037 -0.691 0.000 0.623 109 A CB -0.620 17.435 19.000 -1.574 0.000 0.818 109 A HN 0.231 nan 8.150 nan 0.000 0.443 110 V N -0.492 119.298 119.914 -0.206 0.000 2.295 110 V HA -0.234 3.909 4.120 0.039 0.000 0.246 110 V C 2.554 178.688 176.094 0.067 0.000 1.049 110 V CA 1.981 64.379 62.300 0.163 0.000 1.024 110 V CB -0.857 31.177 31.823 0.352 0.000 0.648 110 V HN 0.359 nan 8.190 nan 0.000 0.447 111 V N 0.658 120.575 119.914 0.006 0.000 2.332 111 V HA -0.264 3.880 4.120 0.039 0.000 0.248 111 V C 2.367 178.447 176.094 -0.023 0.000 1.055 111 V CA 2.234 64.531 62.300 -0.006 0.000 1.038 111 V CB -0.824 30.985 31.823 -0.023 0.000 0.651 111 V HN 0.568 nan 8.190 nan 0.000 0.450 112 N N 0.009 118.678 118.700 -0.052 0.000 2.142 112 N HA -0.107 4.657 4.740 0.039 0.000 0.186 112 N C 2.100 177.597 175.510 -0.022 0.000 1.023 112 N CA 1.669 54.689 53.050 -0.051 0.000 0.852 112 N CB -0.371 38.063 38.487 -0.089 0.000 0.998 112 N HN 0.413 nan 8.380 nan 0.000 0.424 113 S N 1.084 116.785 115.700 0.002 0.000 2.368 113 S HA -0.002 4.492 4.470 0.039 0.000 0.225 113 S C 2.104 176.716 174.600 0.020 0.000 1.030 113 S CA 0.706 58.929 58.200 0.038 0.000 0.999 113 S CB -0.263 63.005 63.200 0.112 0.000 0.844 113 S HN 0.261 nan 8.310 nan 0.000 0.459 114 L N 0.891 122.127 121.223 0.021 0.000 2.093 114 L HA -0.033 4.330 4.340 0.039 0.000 0.208 114 L C 2.711 179.575 176.870 -0.009 0.000 1.085 114 L CA 0.999 55.842 54.840 0.005 0.000 0.755 114 L CB -0.437 41.621 42.059 -0.000 0.000 0.904 114 L HN 0.235 nan 8.230 nan 0.000 0.435 115 R N 0.754 121.246 120.500 -0.013 0.000 2.117 115 R HA -0.200 4.164 4.340 0.039 0.000 0.243 115 R C 2.249 178.544 176.300 -0.009 0.000 1.143 115 R CA 1.529 57.620 56.100 -0.015 0.000 0.968 115 R CB -0.256 30.034 30.300 -0.017 0.000 0.863 115 R HN 0.334 nan 8.270 nan 0.000 0.444 116 I N 0.583 121.149 120.570 -0.006 0.000 2.286 116 I HA -0.286 3.907 4.170 0.039 0.000 0.248 116 I C 1.752 177.866 176.117 -0.004 0.000 1.115 116 I CA 1.151 62.449 61.300 -0.005 0.000 1.392 116 I CB -0.133 37.865 38.000 -0.004 0.000 1.065 116 I HN 0.256 nan 8.210 nan 0.000 0.418 117 L N 0.333 121.554 121.223 -0.003 0.000 2.554 117 L HA 0.139 4.502 4.340 0.039 0.000 0.226 117 L C 1.504 178.379 176.870 0.009 0.000 1.137 117 L CA 0.596 55.437 54.840 0.002 0.000 0.863 117 L CB -0.419 41.643 42.059 0.005 0.000 0.985 117 L HN 0.506 nan 8.230 nan 0.000 0.451 118 G N 1.035 109.837 108.800 0.004 0.000 2.132 118 G HA2 -0.268 3.715 3.960 0.039 0.000 0.234 118 G HA3 -0.268 3.715 3.960 0.039 0.000 0.234 118 G C -0.343 174.559 174.900 0.003 0.000 0.989 118 G CA 0.028 45.133 45.100 0.007 0.000 0.676 118 G HN 0.172 nan 8.290 nan 0.000 0.522 119 L N 1.329 122.541 121.223 -0.018 0.000 2.305 119 L HA 0.692 5.056 4.340 0.039 0.000 0.284 119 L C -0.362 176.453 176.870 -0.092 0.000 1.013 119 L CA -1.330 53.469 54.840 -0.068 0.000 0.819 119 L CB 1.578 43.585 42.059 -0.086 0.000 1.227 119 L HN 0.164 nan 8.230 nan 0.000 0.417 120 D N 4.747 125.077 120.400 -0.117 0.000 2.280 120 D HA 0.618 5.282 4.640 0.039 0.000 0.243 120 D C -1.135 175.083 176.300 -0.137 0.000 1.129 120 D CA 0.126 54.069 54.000 -0.095 0.000 0.848 120 D CB 1.637 42.400 40.800 -0.063 0.000 1.107 120 D HN 0.776 nan 8.370 nan 0.000 0.471 121 A N 4.260 127.025 122.820 -0.091 0.000 2.594 121 A HA 0.800 5.144 4.320 0.039 0.000 0.291 121 A C -0.848 176.716 177.584 -0.034 0.000 1.105 121 A CA -0.800 51.187 52.037 -0.082 0.000 0.694 121 A CB 1.691 20.640 19.000 -0.084 0.000 1.291 121 A HN 0.597 nan 8.150 nan 0.000 0.410 122 R N 0.505 120.996 120.500 -0.016 0.000 2.740 122 R HA 0.554 4.917 4.340 0.039 0.000 0.273 122 R C -3.018 173.296 176.300 0.024 0.000 0.998 122 R CA -1.957 54.145 56.100 0.002 0.000 0.900 122 R CB 2.401 32.700 30.300 -0.002 0.000 1.223 122 R HN 0.536 nan 8.270 nan 0.000 0.466 123 P HA -0.006 nan 4.420 nan 0.000 0.268 123 P C 0.145 177.466 177.300 0.035 0.000 1.205 123 P CA 0.075 63.208 63.100 0.055 0.000 0.771 123 P CB 0.560 32.299 31.700 0.064 0.000 0.858 124 G N 2.472 111.293 108.800 0.035 0.000 2.750 124 G HA2 0.034 4.018 3.960 0.039 0.000 0.250 124 G HA3 0.034 4.018 3.960 0.039 0.000 0.250 124 G C 0.607 175.513 174.900 0.010 0.000 1.230 124 G CA -0.283 44.828 45.100 0.019 0.000 0.883 124 G HN 0.649 nan 8.290 nan 0.000 0.573 125 E N -1.295 118.906 120.200 0.003 0.000 2.514 125 E HA 0.199 4.572 4.350 0.039 0.000 0.215 125 E C 0.370 176.965 176.600 -0.008 0.000 0.946 125 E CA -0.324 56.076 56.400 -0.001 0.000 1.038 125 E CB 0.198 29.898 29.700 0.001 0.000 1.069 125 E HN 0.285 nan 8.360 nan 0.000 0.503 126 L N 1.878 123.093 121.223 -0.013 0.000 2.325 126 L HA 0.339 4.702 4.340 0.039 0.000 0.279 126 L C 0.869 177.720 176.870 -0.031 0.000 1.054 126 L CA -0.770 54.059 54.840 -0.018 0.000 0.804 126 L CB 0.933 42.983 42.059 -0.016 0.000 1.200 126 L HN 0.046 nan 8.230 nan 0.000 0.436 127 N N 0.249 118.930 118.700 -0.032 0.000 2.412 127 N HA -0.063 4.701 4.740 0.039 0.000 0.184 127 N C -0.025 175.457 175.510 -0.048 0.000 1.101 127 N CA 0.301 53.325 53.050 -0.043 0.000 0.881 127 N CB 0.194 38.660 38.487 -0.035 0.000 0.969 127 N HN 0.595 nan 8.380 nan 0.000 0.459 128 D N 1.348 121.725 120.400 -0.039 0.000 2.348 128 D HA 0.047 4.711 4.640 0.039 0.000 0.259 128 D C 1.306 177.579 176.300 -0.045 0.000 1.296 128 D CA -0.047 53.930 54.000 -0.038 0.000 0.931 128 D CB 0.775 41.558 40.800 -0.028 0.000 1.067 128 D HN 0.102 nan 8.370 nan 0.000 0.503 129 V N 3.146 123.027 119.914 -0.054 0.000 3.078 129 V HA -0.187 3.957 4.120 0.039 0.000 0.265 129 V C 1.919 177.986 176.094 -0.046 0.000 1.122 129 V CA 2.242 64.505 62.300 -0.062 0.000 1.141 129 V CB -0.436 31.343 31.823 -0.072 0.000 0.735 129 V HN 0.590 nan 8.190 nan 0.000 0.498 130 S N -0.528 115.150 115.700 -0.037 0.000 2.540 130 S HA 0.346 4.840 4.470 0.039 0.000 0.218 130 S C 0.757 175.345 174.600 -0.021 0.000 0.977 130 S CA 0.176 58.359 58.200 -0.028 0.000 0.918 130 S CB -0.475 62.709 63.200 -0.027 0.000 0.806 130 S HN 0.849 nan 8.310 nan 0.000 0.496 131 I N -1.041 119.517 120.570 -0.021 0.000 2.612 131 I HA 0.450 4.643 4.170 0.039 0.000 0.295 131 I C -1.491 174.621 176.117 -0.008 0.000 1.011 131 I CA -2.432 58.860 61.300 -0.013 0.000 1.326 131 I CB 0.761 38.753 38.000 -0.013 0.000 1.427 131 I HN -0.178 nan 8.210 nan 0.000 0.537 132 P HA -0.074 nan 4.420 nan 0.000 0.216 132 P C 0.469 177.776 177.300 0.012 0.000 1.153 132 P CA 1.215 64.318 63.100 0.005 0.000 0.848 132 P CB -0.045 31.659 31.700 0.007 0.000 0.787 133 V N -6.054 113.867 119.914 0.012 0.000 3.167 133 V HA 0.648 4.792 4.120 0.039 0.000 0.310 133 V C 0.218 176.319 176.094 0.012 0.000 1.207 133 V CA -0.734 61.577 62.300 0.019 0.000 1.059 133 V CB 1.029 32.870 31.823 0.030 0.000 1.079 133 V HN 0.005 nan 8.190 nan 0.000 0.446 134 N N -0.064 118.646 118.700 0.017 0.000 2.782 134 N HA -0.178 4.586 4.740 0.039 0.000 0.251 134 N C -0.061 175.449 175.510 -0.000 0.000 1.101 134 N CA 1.509 54.566 53.050 0.011 0.000 0.764 134 N CB -1.117 37.376 38.487 0.010 0.000 1.122 134 N HN 0.957 nan 8.380 nan 0.000 0.561 135 K N 0.388 120.784 120.400 -0.006 0.000 2.090 135 K HA 0.214 4.557 4.320 0.039 0.000 0.250 135 K C 1.231 177.816 176.600 -0.025 0.000 1.004 135 K CA -0.539 55.731 56.287 -0.029 0.000 0.919 135 K CB 0.693 33.165 32.500 -0.048 0.000 1.045 135 K HN 0.069 nan 8.250 nan 0.000 0.471 136 K N 0.476 120.844 120.400 -0.054 0.000 2.442 136 K HA -0.096 4.248 4.320 0.039 0.000 0.198 136 K C 1.538 178.122 176.600 -0.027 0.000 1.042 136 K CA 1.471 57.734 56.287 -0.040 0.000 0.958 136 K CB -0.038 32.424 32.500 -0.064 0.000 0.766 136 K HN 0.698 nan 8.250 nan 0.000 0.474 137 T N -1.746 112.755 114.554 -0.089 0.000 3.065 137 T HA 0.038 4.411 4.350 0.039 0.000 0.252 137 T C 0.437 175.210 174.700 0.122 0.000 1.099 137 T CA -0.189 61.913 62.100 0.004 0.000 1.063 137 T CB 0.125 68.869 68.868 -0.207 0.000 0.948 137 T HN -0.117 nan 8.240 nan 0.000 0.506 138 D N 1.300 121.740 120.400 0.066 0.000 2.283 138 D HA 0.393 5.056 4.640 0.039 0.000 0.248 138 D C -0.234 176.128 176.300 0.103 0.000 1.072 138 D CA -0.505 53.541 54.000 0.077 0.000 0.929 138 D CB 1.215 42.042 40.800 0.045 0.000 1.182 138 D HN 0.160 nan 8.370 nan 0.000 0.433 139 I N 2.073 122.709 120.570 0.111 0.000 2.404 139 I HA 0.254 4.448 4.170 0.039 0.000 0.293 139 I C -0.223 175.931 176.117 0.062 0.000 0.992 139 I CA -0.509 60.851 61.300 0.099 0.000 1.149 139 I CB 1.383 39.466 38.000 0.140 0.000 1.315 139 I HN 0.133 nan 8.210 nan 0.000 0.446 140 M N 5.285 124.904 119.600 0.032 0.000 2.253 140 M HA 0.413 4.917 4.480 0.039 0.000 0.314 140 M C -0.121 176.157 176.300 -0.037 0.000 1.019 140 M CA -0.681 54.629 55.300 0.016 0.000 0.932 140 M CB 1.680 34.292 32.600 0.021 0.000 1.606 140 M HN 0.567 nan 8.290 nan 0.000 0.430 141 A N 2.855 125.625 122.820 -0.083 0.000 2.650 141 A HA 0.621 4.965 4.320 0.039 0.000 0.320 141 A C 1.111 178.649 177.584 -0.076 0.000 1.466 141 A CA 0.477 52.367 52.037 -0.244 0.000 1.099 141 A CB -0.729 17.822 19.000 -0.748 0.000 1.136 141 A HN 1.170 nan 8.150 nan 0.000 0.532 142 G N 2.535 111.311 108.800 -0.040 0.000 2.629 142 G HA2 -0.418 3.565 3.960 0.039 0.000 0.313 142 G HA3 -0.418 3.565 3.960 0.039 0.000 0.313 142 G C 0.989 175.915 174.900 0.042 0.000 1.217 142 G CA 0.800 45.912 45.100 0.020 0.000 0.994 142 G HN 1.218 nan 8.290 nan 0.000 0.549 143 E N 0.685 120.927 120.200 0.070 0.000 2.482 143 E HA 0.121 4.494 4.350 0.039 0.000 0.196 143 E C 0.332 176.980 176.600 0.081 0.000 1.047 143 E CA 0.584 57.023 56.400 0.065 0.000 0.869 143 E CB 0.071 29.808 29.700 0.062 0.000 0.836 143 E HN 0.275 nan 8.360 nan 0.000 0.520 144 K N 2.241 122.713 120.400 0.119 0.000 2.213 144 K HA 0.228 4.571 4.320 0.039 0.000 0.270 144 K C -0.504 176.165 176.600 0.115 0.000 1.002 144 K CA -0.545 55.830 56.287 0.145 0.000 0.868 144 K CB 1.893 34.557 32.500 0.273 0.000 1.093 144 K HN -0.001 nan 8.250 nan 0.000 0.454 145 K N 3.773 124.230 120.400 0.095 0.000 2.379 145 K HA 0.101 4.444 4.320 0.039 0.000 0.284 145 K C 0.848 177.514 176.600 0.109 0.000 1.044 145 K CA 0.024 56.361 56.287 0.085 0.000 0.974 145 K CB 0.251 32.792 32.500 0.068 0.000 0.962 145 K HN 0.656 nan 8.250 nan 0.000 0.474 146 I N 1.456 122.086 120.570 0.101 0.000 4.154 146 I HA 0.308 4.502 4.170 0.039 0.000 0.334 146 I C -0.034 176.146 176.117 0.105 0.000 1.371 146 I CA -0.482 60.888 61.300 0.117 0.000 1.110 146 I CB 0.504 38.569 38.000 0.107 0.000 1.085 146 I HN 0.485 nan 8.210 nan 0.000 0.398 147 M N 1.445 121.103 119.600 0.097 0.000 2.373 147 M HA 0.598 5.101 4.480 0.039 0.000 0.290 147 M C -1.616 174.725 176.300 0.068 0.000 1.143 147 M CA -0.316 55.040 55.300 0.092 0.000 0.949 147 M CB 2.251 34.941 32.600 0.150 0.000 1.756 147 M HN 0.158 nan 8.290 nan 0.000 0.494 148 G N 1.952 110.765 108.800 0.021 0.000 2.600 148 G HA2 0.958 4.942 3.960 0.039 0.000 0.303 148 G HA3 0.958 4.942 3.960 0.039 0.000 0.303 148 G C -1.869 172.961 174.900 -0.118 0.000 1.253 148 G CA -0.355 44.742 45.100 -0.004 0.000 0.974 148 G HN 0.969 nan 8.290 nan 0.000 0.483 149 A N -1.179 121.565 122.820 -0.127 0.000 2.606 149 A HA 1.002 5.346 4.320 0.039 0.000 0.293 149 A C -0.474 176.984 177.584 -0.210 0.000 1.082 149 A CA 0.077 51.894 52.037 -0.366 0.000 0.685 149 A CB 1.410 20.177 19.000 -0.389 0.000 1.284 149 A HN 2.279 nan 8.150 nan 0.000 0.408 150 A N -0.489 122.012 122.820 -0.531 0.000 2.564 150 A HA 1.032 5.376 4.320 0.039 0.000 0.288 150 A C -0.084 177.365 177.584 -0.225 0.000 1.164 150 A CA -0.271 51.664 52.037 -0.171 0.000 0.712 150 A CB 1.485 20.386 19.000 -0.164 0.000 1.303 150 A HN 2.522 nan 8.150 nan 0.000 0.418 151 G N -1.821 107.054 108.800 0.124 0.000 2.677 151 G HA2 0.832 4.815 3.960 0.039 0.000 0.291 151 G HA3 0.832 4.815 3.960 0.039 0.000 0.291 151 G C -1.023 173.938 174.900 0.101 0.000 1.435 151 G CA 0.273 45.407 45.100 0.057 0.000 0.826 151 G HN 2.041 nan 8.290 nan 0.000 0.491 152 A N 0.207 123.034 122.820 0.011 0.000 2.587 152 A HA 0.905 5.248 4.320 0.039 0.000 0.293 152 A C -0.842 176.795 177.584 0.088 0.000 1.087 152 A CA -0.620 51.453 52.037 0.062 0.000 0.692 152 A CB 1.630 20.689 19.000 0.098 0.000 1.291 152 A HN 0.772 nan 8.150 nan 0.000 0.407 153 M N 1.174 120.900 119.600 0.211 0.000 2.501 153 M HA 0.606 5.110 4.480 0.039 0.000 0.293 153 M C -0.320 176.151 176.300 0.285 0.000 1.192 153 M CA -0.512 54.934 55.300 0.243 0.000 0.886 153 M CB 2.879 35.577 32.600 0.163 0.000 1.710 153 M HN 0.960 nan 8.290 nan 0.000 0.457 154 R N -0.829 119.836 120.500 0.276 0.000 2.795 154 R HA 0.773 5.136 4.340 0.039 0.000 0.268 154 R C -0.747 175.631 176.300 0.129 0.000 1.041 154 R CA -1.122 55.087 56.100 0.182 0.000 0.927 154 R CB 0.835 31.225 30.300 0.151 0.000 1.235 154 R HN 0.493 nan 8.270 nan 0.000 0.463 155 K N 0.514 120.962 120.400 0.080 0.000 2.437 155 K HA 0.319 4.663 4.320 0.039 0.000 0.277 155 K C 1.172 177.813 176.600 0.068 0.000 1.073 155 K CA 0.702 57.018 56.287 0.048 0.000 1.105 155 K CB -1.167 31.344 32.500 0.017 0.000 0.881 155 K HN 1.225 nan 8.250 nan 0.000 0.475 156 G N -0.397 108.448 108.800 0.076 0.000 2.268 156 G HA2 0.187 4.171 3.960 0.039 0.000 0.240 156 G HA3 0.187 4.171 3.960 0.039 0.000 0.240 156 G C 0.404 175.517 174.900 0.356 0.000 1.010 156 G CA 0.609 45.821 45.100 0.186 0.000 0.618 156 G HN 2.210 nan 8.290 nan 0.000 0.516 157 A N -0.349 122.624 122.820 0.255 0.000 2.572 157 A HA 0.840 5.184 4.320 0.039 0.000 0.295 157 A C -0.569 177.180 177.584 0.274 0.000 1.072 157 A CA 0.225 52.406 52.037 0.240 0.000 0.691 157 A CB 1.416 20.551 19.000 0.225 0.000 1.291 157 A HN 1.211 nan 8.150 nan 0.000 0.404 158 K N 0.635 121.143 120.400 0.181 0.000 2.464 158 K HA 0.781 5.125 4.320 0.039 0.000 0.253 158 K C -1.775 174.823 176.600 -0.004 0.000 0.933 158 K CA -0.740 55.631 56.287 0.139 0.000 0.801 158 K CB 2.176 34.716 32.500 0.067 0.000 1.271 158 K HN 0.639 nan 8.250 nan 0.000 0.430 159 L N 2.424 123.525 121.223 -0.203 0.000 2.362 159 L HA 0.637 5.001 4.340 0.039 0.000 0.275 159 L C -1.915 174.915 176.870 -0.067 0.000 0.998 159 L CA -0.137 54.542 54.840 -0.270 0.000 0.820 159 L CB 1.419 43.023 42.059 -0.759 0.000 1.270 159 L HN 0.886 nan 8.230 nan 0.000 0.415 160 W N 5.721 126.898 121.300 -0.205 0.000 2.785 160 W HA 0.663 5.349 4.660 0.043 0.000 0.333 160 W C -1.359 175.083 176.519 -0.128 0.000 1.062 160 W CA -0.313 56.875 57.345 -0.261 0.000 1.233 160 W CB 1.091 30.340 29.460 -0.352 0.000 1.413 160 W HN 0.837 nan 8.180 nan 0.000 0.489 161 H N 3.012 121.606 119.070 -0.794 0.000 2.930 161 H HA 0.915 5.495 4.556 0.040 0.000 0.371 161 H C -1.428 173.164 175.328 -1.226 0.000 1.169 161 H CA -1.057 54.478 56.048 -0.855 0.000 1.157 161 H CB 1.638 31.205 29.762 -0.325 0.000 1.789 161 H HN 0.586 nan 8.280 nan 0.000 0.547 162 A N 1.625 123.692 122.820 -1.254 0.000 2.515 162 A HA 0.882 5.226 4.320 0.039 0.000 0.296 162 A C -1.190 175.941 177.584 -0.755 0.000 1.094 162 A CA -0.586 50.763 52.037 -1.146 0.000 0.718 162 A CB 1.459 19.553 19.000 -1.510 0.000 1.307 162 A HN 1.287 nan 8.150 nan 0.000 0.408 163 A N 1.440 124.019 122.820 -0.401 0.000 2.332 163 A HA 0.659 5.003 4.320 0.039 0.000 0.300 163 A C -0.510 177.016 177.584 -0.096 0.000 1.153 163 A CA -0.238 51.632 52.037 -0.278 0.000 0.764 163 A CB 0.559 19.423 19.000 -0.227 0.000 1.174 163 A HN 1.045 nan 8.150 nan 0.000 0.467 164 M N 3.713 123.327 119.600 0.024 0.000 2.209 164 M HA 0.467 4.971 4.480 0.039 0.000 0.355 164 M C -1.246 175.068 176.300 0.023 0.000 1.171 164 M CA -0.616 54.746 55.300 0.104 0.000 1.069 164 M CB 0.586 33.328 32.600 0.237 0.000 1.622 164 M HN 0.627 nan 8.290 nan 0.000 0.459 165 L N 6.249 127.501 121.223 0.047 0.000 2.342 165 L HA 0.153 4.517 4.340 0.039 0.000 0.285 165 L C 0.452 177.350 176.870 0.047 0.000 1.095 165 L CA -0.606 54.256 54.840 0.037 0.000 0.843 165 L CB 0.302 42.410 42.059 0.081 0.000 1.201 165 L HN 0.714 nan 8.230 nan 0.000 0.445 166 V N 1.709 121.615 119.914 -0.014 0.000 2.627 166 V HA -0.048 4.096 4.120 0.039 0.000 0.239 166 V C 0.632 176.783 176.094 0.095 0.000 1.077 166 V CA 0.721 63.038 62.300 0.029 0.000 1.103 166 V CB -0.231 31.590 31.823 -0.004 0.000 0.802 166 V HN 1.050 nan 8.190 nan 0.000 0.482 167 H N -1.772 117.321 119.070 0.038 0.000 2.901 167 H HA 0.507 5.083 4.556 0.033 0.000 0.227 167 H C -0.194 175.167 175.328 0.054 0.000 1.390 167 H CA -0.336 55.736 56.048 0.041 0.000 1.120 167 H CB -0.817 28.961 29.762 0.027 0.000 2.131 167 H HN 0.089 nan 8.280 nan 0.000 0.549 168 T N 0.582 115.150 114.554 0.025 0.000 2.868 168 T HA -0.001 4.373 4.350 0.039 0.000 0.292 168 T C 0.133 174.915 174.700 0.136 0.000 1.028 168 T CA -0.244 61.894 62.100 0.064 0.000 1.059 168 T CB 0.795 69.709 68.868 0.078 0.000 0.991 168 T HN 0.496 nan 8.240 nan 0.000 0.531 169 D N 1.973 122.484 120.400 0.185 0.000 2.383 169 D HA 0.090 4.753 4.640 0.039 0.000 0.245 169 D C 1.079 177.455 176.300 0.126 0.000 1.263 169 D CA -0.060 54.033 54.000 0.155 0.000 0.936 169 D CB 0.138 41.040 40.800 0.169 0.000 1.053 169 D HN 0.405 nan 8.370 nan 0.000 0.507 170 L N 2.511 123.786 121.223 0.088 0.000 2.291 170 L HA -0.060 4.304 4.340 0.039 0.000 0.214 170 L C 1.644 178.526 176.870 0.019 0.000 1.120 170 L CA 0.492 55.371 54.840 0.065 0.000 0.799 170 L CB -0.027 42.066 42.059 0.057 0.000 0.925 170 L HN 0.272 nan 8.230 nan 0.000 0.446 171 D N 0.040 120.446 120.400 0.010 0.000 2.149 171 D HA -0.182 4.481 4.640 0.039 0.000 0.201 171 D C 2.168 178.433 176.300 -0.059 0.000 0.972 171 D CA 1.176 55.168 54.000 -0.014 0.000 0.835 171 D CB 0.061 40.864 40.800 0.005 0.000 0.966 171 D HN 0.325 nan 8.370 nan 0.000 0.476 172 M N 0.693 120.238 119.600 -0.091 0.000 2.200 172 M HA -0.071 4.433 4.480 0.039 0.000 0.265 172 M C 2.191 178.218 176.300 -0.454 0.000 1.066 172 M CA 0.772 55.933 55.300 -0.232 0.000 1.127 172 M CB 0.130 32.553 32.600 -0.294 0.000 1.379 172 M HN -0.014 nan 8.290 nan 0.000 0.420 173 L N -0.415 120.598 121.223 -0.351 0.000 2.013 173 L HA -0.235 4.129 4.340 0.039 0.000 0.212 173 L C 2.123 178.915 176.870 -0.129 0.000 1.073 173 L CA 1.934 56.660 54.840 -0.188 0.000 0.753 173 L CB -0.358 41.762 42.059 0.102 0.000 0.890 173 L HN 0.282 nan 8.230 nan 0.000 0.432 174 S N -0.041 115.598 115.700 -0.103 0.000 2.383 174 S HA -0.048 4.445 4.470 0.039 0.000 0.227 174 S C 2.058 176.562 174.600 -0.159 0.000 1.026 174 S CA 0.984 59.129 58.200 -0.092 0.000 0.981 174 S CB -0.332 62.833 63.200 -0.059 0.000 0.818 174 S HN 0.684 nan 8.310 nan 0.000 0.472 175 A N 1.014 123.700 122.820 -0.222 0.000 1.930 175 A HA 0.003 4.347 4.320 0.039 0.000 0.217 175 A C 2.262 179.497 177.584 -0.581 0.000 1.175 175 A CA 1.199 53.011 52.037 -0.374 0.000 0.627 175 A CB -0.688 18.101 19.000 -0.353 0.000 0.815 175 A HN 0.346 nan 8.150 nan 0.000 0.443 176 V N -0.052 119.585 119.914 -0.461 0.000 2.548 176 V HA -0.034 4.109 4.120 0.039 0.000 0.249 176 V C 0.987 176.965 176.094 -0.194 0.000 1.055 176 V CA 0.843 62.936 62.300 -0.345 0.000 1.065 176 V CB -0.589 31.151 31.823 -0.139 0.000 0.681 176 V HN 0.439 nan 8.190 nan 0.000 0.462 177 L N 1.413 122.549 121.223 -0.145 0.000 2.259 177 L HA 0.468 4.831 4.340 0.039 0.000 0.288 177 L C 0.401 177.219 176.870 -0.087 0.000 1.051 177 L CA -0.122 54.673 54.840 -0.075 0.000 0.824 177 L CB 0.472 42.512 42.059 -0.031 0.000 1.206 177 L HN 0.203 nan 8.230 nan 0.000 0.429 194 E N 0.656 120.863 120.200 0.011 0.000 2.418 194 E HA 0.075 4.448 4.350 0.039 0.000 0.197 194 E C 0.806 177.422 176.600 0.026 0.000 1.026 194 E CA 0.731 57.140 56.400 0.014 0.000 0.862 194 E CB 0.224 29.930 29.700 0.010 0.000 0.799 194 E HN 0.079 nan 8.360 nan 0.000 0.518 195 R N 0.289 120.808 120.500 0.032 0.000 2.437 195 R HA 0.155 4.519 4.340 0.039 0.000 0.257 195 R C 0.096 176.433 176.300 0.062 0.000 0.927 195 R CA 0.083 56.209 56.100 0.044 0.000 1.078 195 R CB 0.414 30.735 30.300 0.035 0.000 1.161 195 R HN 0.074 nan 8.270 nan 0.000 0.529 196 V N -2.247 117.705 119.914 0.063 0.000 2.769 196 V HA 0.989 5.133 4.120 0.039 0.000 0.312 196 V C -0.109 176.043 176.094 0.097 0.000 1.058 196 V CA -1.234 61.116 62.300 0.084 0.000 0.952 196 V CB 1.940 33.808 31.823 0.076 0.000 1.019 196 V HN 0.079 nan 8.190 nan 0.000 0.445 197 A N 2.619 125.522 122.820 0.138 0.000 2.593 197 A HA 0.743 5.087 4.320 0.039 0.000 0.290 197 A C -0.890 176.801 177.584 0.179 0.000 1.126 197 A CA -0.963 51.160 52.037 0.142 0.000 0.695 197 A CB 1.276 20.378 19.000 0.170 0.000 1.290 197 A HN 0.933 nan 8.150 nan 0.000 0.414 198 N N -0.690 118.097 118.700 0.144 0.000 2.487 198 N HA 0.410 5.174 4.740 0.039 0.000 0.292 198 N C 1.115 176.780 175.510 0.258 0.000 1.108 198 N CA -0.662 52.482 53.050 0.157 0.000 0.956 198 N CB 1.778 40.331 38.487 0.110 0.000 1.176 198 N HN 0.300 nan 8.380 nan 0.000 0.484 199 V N 0.884 120.939 119.914 0.235 0.000 2.317 199 V HA -0.298 3.846 4.120 0.039 0.000 0.251 199 V C 2.284 178.537 176.094 0.265 0.000 1.065 199 V CA 2.346 64.807 62.300 0.269 0.000 1.049 199 V CB -0.962 30.950 31.823 0.148 0.000 0.651 199 V HN 0.946 nan 8.190 nan 0.000 0.450 200 T N -3.063 111.592 114.554 0.168 0.000 3.051 200 T HA -0.149 4.225 4.350 0.039 0.000 0.269 200 T C 1.328 176.057 174.700 0.048 0.000 1.127 200 T CA 1.145 63.311 62.100 0.110 0.000 1.107 200 T CB -0.421 68.503 68.868 0.094 0.000 0.898 200 T HN 0.414 nan 8.240 nan 0.000 0.517 201 D N 0.294 120.690 120.400 -0.007 0.000 2.310 201 D HA 0.069 4.733 4.640 0.039 0.000 0.212 201 D C 0.950 177.027 176.300 -0.371 0.000 0.965 201 D CA 0.754 54.611 54.000 -0.239 0.000 0.879 201 D CB -0.133 40.411 40.800 -0.427 0.000 0.921 201 D HN 0.512 nan 8.370 nan 0.000 0.510 202 F N -0.589 119.378 119.950 0.028 0.000 2.532 202 F HA 0.105 4.654 4.527 0.037 0.000 0.278 202 F C 0.910 176.722 175.800 0.019 0.000 0.975 202 F CA -0.142 57.872 58.000 0.024 0.000 1.292 202 F CB 0.303 39.319 39.000 0.027 0.000 1.112 202 F HN -0.266 nan 8.300 nan 0.000 0.703 203 V N -2.076 117.969 119.914 0.220 0.000 2.962 203 V HA 0.528 4.671 4.120 0.039 0.000 0.313 203 V C -1.316 174.827 176.094 0.081 0.000 1.099 203 V CA -0.957 61.416 62.300 0.122 0.000 0.971 203 V CB 1.958 33.845 31.823 0.106 0.000 1.028 203 V HN 0.029 nan 8.190 nan 0.000 0.430 204 D N 2.738 123.167 120.400 0.050 0.000 2.494 204 D HA 0.474 5.138 4.640 0.039 0.000 0.217 204 D C -0.142 176.172 176.300 0.024 0.000 1.153 204 D CA 0.156 54.173 54.000 0.030 0.000 0.954 204 D CB 0.413 41.223 40.800 0.015 0.000 1.034 204 D HN 0.983 nan 8.370 nan 0.000 0.518 205 V N 0.556 120.489 119.914 0.032 0.000 3.001 205 V HA 0.796 4.939 4.120 0.039 0.000 0.314 205 V C 0.123 176.230 176.094 0.022 0.000 1.099 205 V CA -0.928 61.384 62.300 0.021 0.000 0.989 205 V CB 1.431 33.268 31.823 0.023 0.000 1.040 205 V HN 0.385 nan 8.190 nan 0.000 0.434 206 S N 1.680 117.384 115.700 0.006 0.000 2.687 206 S HA 0.529 5.022 4.470 0.039 0.000 0.283 206 S C 0.973 175.585 174.600 0.020 0.000 1.170 206 S CA -0.699 57.508 58.200 0.012 0.000 1.008 206 S CB 1.282 64.474 63.200 -0.013 0.000 1.026 206 S HN 0.784 nan 8.310 nan 0.000 0.541 207 I N 0.690 121.292 120.570 0.054 0.000 2.264 207 I HA -0.185 4.008 4.170 0.039 0.000 0.248 207 I C 1.565 177.635 176.117 -0.077 0.000 1.111 207 I CA 1.550 62.855 61.300 0.008 0.000 1.382 207 I CB -0.442 37.579 38.000 0.035 0.000 1.060 207 I HN 0.719 nan 8.210 nan 0.000 0.418 208 D N 0.518 120.873 120.400 -0.074 0.000 2.178 208 D HA -0.153 4.511 4.640 0.039 0.000 0.202 208 D C 2.039 178.259 176.300 -0.134 0.000 0.974 208 D CA 1.028 54.955 54.000 -0.122 0.000 0.841 208 D CB -0.033 40.713 40.800 -0.089 0.000 0.953 208 D HN 0.449 nan 8.370 nan 0.000 0.478 209 E N 0.086 120.232 120.200 -0.089 0.000 2.107 209 E HA -0.078 4.295 4.350 0.039 0.000 0.191 209 E C 2.256 178.796 176.600 -0.098 0.000 0.982 209 E CA 0.365 56.717 56.400 -0.080 0.000 0.809 209 E CB 0.294 29.968 29.700 -0.044 0.000 0.756 209 E HN 0.081 nan 8.360 nan 0.000 0.459 210 V N 1.364 121.218 119.914 -0.100 0.000 2.270 210 V HA -0.257 3.886 4.120 0.039 0.000 0.245 210 V C 2.459 178.418 176.094 -0.225 0.000 1.043 210 V CA 1.855 64.085 62.300 -0.117 0.000 1.014 210 V CB -0.529 31.247 31.823 -0.079 0.000 0.645 210 V HN 0.212 nan 8.190 nan 0.000 0.447 211 R N 0.427 120.722 120.500 -0.341 0.000 2.113 211 R HA -0.244 4.120 4.340 0.039 0.000 0.244 211 R C 2.203 178.152 176.300 -0.584 0.000 1.142 211 R CA 2.324 58.010 56.100 -0.690 0.000 0.953 211 R CB -0.352 29.483 30.300 -0.774 0.000 0.860 211 R HN 0.527 nan 8.270 nan 0.000 0.438 212 N N 0.267 118.761 118.700 -0.345 0.000 2.188 212 N HA -0.125 4.638 4.740 0.039 0.000 0.184 212 N C 1.587 177.020 175.510 -0.128 0.000 1.018 212 N CA 1.441 54.361 53.050 -0.216 0.000 0.858 212 N CB -0.410 37.990 38.487 -0.145 0.000 0.989 212 N HN 0.349 nan 8.380 nan 0.000 0.426 213 A N 1.207 123.961 122.820 -0.109 0.000 1.877 213 A HA -0.066 4.278 4.320 0.039 0.000 0.216 213 A C 2.367 179.946 177.584 -0.008 0.000 1.186 213 A CA 1.001 53.009 52.037 -0.048 0.000 0.620 213 A CB -0.783 18.191 19.000 -0.042 0.000 0.822 213 A HN 0.220 nan 8.150 nan 0.000 0.443 214 L N -0.589 120.606 121.223 -0.047 0.000 2.093 214 L HA -0.154 4.209 4.340 0.039 0.000 0.208 214 L C 2.435 179.407 176.870 0.169 0.000 1.085 214 L CA 1.023 55.901 54.840 0.063 0.000 0.755 214 L CB -0.495 41.474 42.059 -0.148 0.000 0.904 214 L HN 0.379 nan 8.230 nan 0.000 0.435 215 I N -0.506 120.098 120.570 0.057 0.000 2.179 215 I HA -0.318 3.875 4.170 0.039 0.000 0.242 215 I C 2.860 179.081 176.117 0.173 0.000 1.088 215 I CA 1.306 62.673 61.300 0.112 0.000 1.357 215 I CB -0.331 37.681 38.000 0.021 0.000 1.051 215 I HN 0.230 nan 8.210 nan 0.000 0.409 216 R N 1.017 121.580 120.500 0.105 0.000 2.073 216 R HA -0.135 4.229 4.340 0.039 0.000 0.234 216 R C 2.376 178.742 176.300 0.111 0.000 1.134 216 R CA 1.724 57.882 56.100 0.097 0.000 0.952 216 R CB -0.598 29.728 30.300 0.043 0.000 0.850 216 R HN 0.410 nan 8.270 nan 0.000 0.433 217 G N -0.101 108.771 108.800 0.121 0.000 2.418 217 G HA2 -0.251 3.733 3.960 0.039 0.000 0.217 217 G HA3 -0.251 3.733 3.960 0.039 0.000 0.217 217 G C 1.148 176.086 174.900 0.063 0.000 1.158 217 G CA 0.594 45.740 45.100 0.075 0.000 0.771 217 G HN 0.264 nan 8.290 nan 0.000 0.545 218 F N 1.680 121.655 119.950 0.041 0.000 2.146 218 F HA -0.001 4.555 4.527 0.047 0.000 0.298 218 F C 3.098 179.011 175.800 0.189 0.000 1.096 218 F CA 1.299 59.354 58.000 0.092 0.000 1.275 218 F CB -0.421 38.624 39.000 0.076 0.000 1.008 218 F HN 0.075 nan 8.300 nan 0.000 0.480 219 S N -0.048 115.901 115.700 0.415 0.000 2.351 219 S HA -0.230 4.263 4.470 0.039 0.000 0.220 219 S C 1.934 176.560 174.600 0.044 0.000 1.035 219 S CA 1.755 60.127 58.200 0.286 0.000 1.031 219 S CB -0.480 62.877 63.200 0.262 0.000 0.928 219 S HN 0.443 nan 8.310 nan 0.000 0.433 220 E N 0.296 120.488 120.200 -0.013 0.000 2.077 220 E HA -0.104 4.270 4.350 0.039 0.000 0.193 220 E C 2.184 178.564 176.600 -0.366 0.000 0.989 220 E CA 1.489 57.800 56.400 -0.148 0.000 0.800 220 E CB -0.301 29.350 29.700 -0.080 0.000 0.746 220 E HN 0.412 nan 8.360 nan 0.000 0.452 221 T N 1.315 115.707 114.554 -0.269 0.000 2.812 221 T HA -0.005 4.369 4.350 0.039 0.000 0.264 221 T C 1.807 176.304 174.700 -0.339 0.000 1.042 221 T CA 0.684 62.593 62.100 -0.318 0.000 1.140 221 T CB 0.010 68.703 68.868 -0.292 0.000 0.870 221 T HN 0.075 nan 8.240 nan 0.000 0.445 222 L N 0.252 121.352 121.223 -0.206 0.000 2.558 222 L HA 0.154 4.518 4.340 0.039 0.000 0.225 222 L C 0.022 176.891 176.870 -0.001 0.000 1.128 222 L CA 0.178 54.980 54.840 -0.062 0.000 0.868 222 L CB -0.530 41.569 42.059 0.066 0.000 1.006 222 L HN 0.455 nan 8.230 nan 0.000 0.454 223 H N 0.380 119.445 119.070 -0.008 0.000 2.750 223 H HA -0.094 4.487 4.556 0.040 0.000 0.327 223 H C -0.239 175.044 175.328 -0.074 0.000 1.199 223 H CA 0.564 56.594 56.048 -0.029 0.000 1.149 223 H CB -1.812 27.932 29.762 -0.030 0.000 1.543 223 H HN 0.325 nan 8.280 nan 0.000 0.427 224 I N 1.211 121.738 120.570 -0.073 0.000 2.533 224 I HA 0.130 4.324 4.170 0.039 0.000 0.290 224 I C 0.092 176.038 176.117 -0.285 0.000 1.056 224 I CA -0.653 60.479 61.300 -0.279 0.000 1.057 224 I CB 2.200 39.812 38.000 -0.647 0.000 1.240 224 I HN -0.025 nan 8.210 nan 0.000 0.423 225 D N 6.842 127.109 120.400 -0.221 0.000 2.453 225 D HA 0.215 4.879 4.640 0.039 0.000 0.223 225 D C -0.544 175.676 176.300 -0.133 0.000 1.183 225 D CA 0.045 53.982 54.000 -0.104 0.000 0.933 225 D CB 0.410 41.185 40.800 -0.042 0.000 1.038 225 D HN 0.108 nan 8.370 nan 0.000 0.513 226 F N 2.016 122.005 119.950 0.065 0.000 2.467 226 F HA 0.188 4.742 4.527 0.046 0.000 0.362 226 F C 1.460 177.294 175.800 0.057 0.000 1.090 226 F CA -0.062 57.979 58.000 0.069 0.000 1.202 226 F CB 0.733 39.788 39.000 0.091 0.000 1.113 226 F HN -0.127 nan 8.300 nan 0.000 0.541 227 R N 2.193 122.824 120.500 0.219 0.000 2.670 227 R HA 0.246 4.610 4.340 0.039 0.000 0.289 227 R C -0.507 175.871 176.300 0.130 0.000 0.965 227 R CA -1.107 55.074 56.100 0.134 0.000 0.899 227 R CB 2.006 32.353 30.300 0.078 0.000 1.173 227 R HN 0.612 nan 8.270 nan 0.000 0.456 228 E N 1.709 121.965 120.200 0.094 0.000 2.465 228 E HA -0.082 4.292 4.350 0.039 0.000 0.260 228 E C -0.845 175.791 176.600 0.060 0.000 0.980 228 E CA 0.772 57.216 56.400 0.074 0.000 0.927 228 E CB 0.607 30.336 29.700 0.047 0.000 0.934 228 E HN 0.338 nan 8.360 nan 0.000 0.459 229 D N 1.272 121.706 120.400 0.056 0.000 2.626 229 D HA 0.354 5.018 4.640 0.039 0.000 0.278 229 D C -1.251 175.060 176.300 0.019 0.000 1.211 229 D CA -0.304 53.719 54.000 0.040 0.000 0.903 229 D CB 1.734 42.567 40.800 0.054 0.000 1.408 229 D HN 0.419 nan 8.370 nan 0.000 0.454 230 T N -1.694 112.864 114.554 0.006 0.000 2.926 230 T HA 0.667 5.040 4.350 0.039 0.000 0.289 230 T C 0.812 175.502 174.700 -0.016 0.000 1.054 230 T CA -0.911 61.178 62.100 -0.018 0.000 1.015 230 T CB 0.614 69.468 68.868 -0.023 0.000 1.167 230 T HN 0.453 nan 8.240 nan 0.000 0.526 231 I N 0.218 120.764 120.570 -0.039 0.000 2.882 231 I HA 0.452 4.646 4.170 0.039 0.000 0.286 231 I C 0.812 176.930 176.117 0.002 0.000 1.139 231 I CA -0.903 60.387 61.300 -0.017 0.000 1.379 231 I CB 0.329 38.309 38.000 -0.034 0.000 1.410 231 I HN 0.891 nan 8.210 nan 0.000 0.594 232 T N 0.251 114.814 114.554 0.015 0.000 2.824 232 T HA 0.259 4.632 4.350 0.039 0.000 0.277 232 T C 0.728 175.440 174.700 0.019 0.000 0.975 232 T CA -0.422 61.685 62.100 0.012 0.000 0.966 232 T CB 1.427 70.300 68.868 0.008 0.000 1.054 232 T HN 0.755 nan 8.240 nan 0.000 0.533 233 E N 0.495 120.703 120.200 0.013 0.000 2.150 233 E HA -0.085 4.289 4.350 0.039 0.000 0.193 233 E C 2.677 179.286 176.600 0.016 0.000 0.985 233 E CA 1.289 57.698 56.400 0.016 0.000 0.814 233 E CB -0.302 29.402 29.700 0.008 0.000 0.752 233 E HN 0.795 nan 8.360 nan 0.000 0.466 234 K N 1.436 121.842 120.400 0.011 0.000 2.057 234 K HA -0.196 4.148 4.320 0.039 0.000 0.206 234 K C 1.731 178.341 176.600 0.017 0.000 1.050 234 K CA 1.657 57.948 56.287 0.007 0.000 0.935 234 K CB -0.731 31.768 32.500 -0.002 0.000 0.715 234 K HN 0.151 nan 8.250 nan 0.000 0.439 235 E N -0.282 119.937 120.200 0.031 0.000 2.047 235 E HA -0.174 4.200 4.350 0.039 0.000 0.191 235 E C 2.303 178.952 176.600 0.081 0.000 0.987 235 E CA 1.100 57.533 56.400 0.055 0.000 0.799 235 E CB -0.031 29.709 29.700 0.067 0.000 0.752 235 E HN 0.642 nan 8.360 nan 0.000 0.449 236 E N 0.870 121.126 120.200 0.092 0.000 2.033 236 E HA -0.237 4.136 4.350 0.039 0.000 0.199 236 E C 2.083 178.710 176.600 0.044 0.000 1.011 236 E CA 2.183 58.655 56.400 0.121 0.000 0.815 236 E CB -0.314 29.442 29.700 0.093 0.000 0.755 236 E HN 0.205 nan 8.360 nan 0.000 0.451 237 S N 0.011 115.725 115.700 0.023 0.000 2.370 237 S HA -0.199 4.295 4.470 0.039 0.000 0.226 237 S C 2.065 176.658 174.600 -0.012 0.000 1.033 237 S CA 1.293 59.494 58.200 0.003 0.000 1.011 237 S CB -0.715 62.486 63.200 0.002 0.000 0.852 237 S HN 0.314 nan 8.310 nan 0.000 0.457 238 L N 2.365 123.581 121.223 -0.011 0.000 2.017 238 L HA 0.117 4.480 4.340 0.039 0.000 0.208 238 L C 2.741 179.583 176.870 -0.048 0.000 1.073 238 L CA 1.756 56.580 54.840 -0.025 0.000 0.745 238 L CB -1.446 40.600 42.059 -0.022 0.000 0.894 238 L HN 0.365 nan 8.230 nan 0.000 0.432 239 A N -0.269 122.510 122.820 -0.068 0.000 1.892 239 A HA -0.267 4.076 4.320 0.039 0.000 0.218 239 A C 2.425 179.897 177.584 -0.186 0.000 1.188 239 A CA 2.125 54.045 52.037 -0.194 0.000 0.631 239 A CB -0.621 18.173 19.000 -0.344 0.000 0.822 239 A HN 0.528 nan 8.150 nan 0.000 0.447 240 R N -0.817 119.607 120.500 -0.127 0.000 2.081 240 R HA -0.157 4.206 4.340 0.039 0.000 0.235 240 R C 2.353 178.670 176.300 0.027 0.000 1.131 240 R CA 1.526 57.597 56.100 -0.050 0.000 0.960 240 R CB -0.333 29.949 30.300 -0.030 0.000 0.856 240 R HN 0.822 nan 8.270 nan 0.000 0.436 241 E N 1.103 121.299 120.200 -0.005 0.000 2.077 241 E HA -0.181 4.193 4.350 0.039 0.000 0.193 241 E C 1.960 178.548 176.600 -0.018 0.000 0.989 241 E CA 0.936 57.330 56.400 -0.010 0.000 0.800 241 E CB 0.008 29.693 29.700 -0.024 0.000 0.746 241 E HN 0.278 nan 8.360 nan 0.000 0.452 242 L N 0.049 121.265 121.223 -0.012 0.000 2.046 242 L HA -0.140 4.224 4.340 0.039 0.000 0.208 242 L C 2.467 179.386 176.870 0.082 0.000 1.077 242 L CA 1.047 55.892 54.840 0.009 0.000 0.747 242 L CB -0.478 41.618 42.059 0.061 0.000 0.896 242 L HN 0.235 nan 8.230 nan 0.000 0.432 243 F N 1.339 121.260 119.950 -0.049 0.000 2.075 243 F HA -0.258 4.299 4.527 0.050 0.000 0.297 243 F C 2.234 178.011 175.800 -0.038 0.000 1.113 243 F CA 1.879 59.856 58.000 -0.039 0.000 1.218 243 F CB -0.255 38.666 39.000 -0.133 0.000 0.984 243 F HN 0.088 nan 8.300 nan 0.000 0.472 244 D N 0.453 120.838 120.400 -0.025 0.000 2.104 244 D HA -0.163 4.500 4.640 0.039 0.000 0.194 244 D C 2.335 178.530 176.300 -0.175 0.000 0.994 244 D CA 2.402 56.338 54.000 -0.107 0.000 0.830 244 D CB -0.439 40.362 40.800 0.002 0.000 0.959 244 D HN 0.425 nan 8.370 nan 0.000 0.452 245 K N 0.374 120.689 120.400 -0.142 0.000 2.356 245 K HA 0.085 4.429 4.320 0.039 0.000 0.195 245 K C 1.848 178.327 176.600 -0.202 0.000 1.037 245 K CA 0.912 57.113 56.287 -0.143 0.000 1.014 245 K CB 0.335 32.771 32.500 -0.106 0.000 0.815 245 K HN 0.131 nan 8.250 nan 0.000 0.507 246 K N -2.366 117.856 120.400 -0.296 0.000 2.642 246 K HA 0.227 4.571 4.320 0.039 0.000 0.214 246 K C 1.614 177.887 176.600 -0.545 0.000 1.451 246 K CA 0.051 56.046 56.287 -0.487 0.000 0.917 246 K CB 0.284 32.284 32.500 -0.832 0.000 1.779 246 K HN 0.135 nan 8.250 nan 0.000 0.447 247 Y N 1.791 121.772 120.300 -0.532 0.000 2.333 247 Y HA -0.147 4.431 4.550 0.047 0.000 0.290 247 Y C 2.336 178.085 175.900 -0.251 0.000 1.144 247 Y CA 1.705 59.608 58.100 -0.327 0.000 1.228 247 Y CB 0.064 38.443 38.460 -0.135 0.000 0.985 247 Y HN 0.236 nan 8.280 nan 0.000 0.542 248 S N -1.054 114.326 115.700 -0.534 0.000 2.562 248 S HA -0.011 4.482 4.470 0.039 0.000 0.221 248 S C 0.943 175.395 174.600 -0.247 0.000 0.975 248 S CA 0.201 58.015 58.200 -0.643 0.000 0.918 248 S CB -1.069 61.420 63.200 -1.186 0.000 0.772 248 S HN 0.339 nan 8.310 nan 0.000 0.531 249 T N -1.061 113.412 114.554 -0.136 0.000 2.918 249 T HA 0.505 4.878 4.350 0.039 0.000 0.283 249 T C 0.557 175.273 174.700 0.026 0.000 1.001 249 T CA -0.654 61.417 62.100 -0.049 0.000 1.041 249 T CB 1.224 70.067 68.868 -0.043 0.000 1.028 249 T HN -0.110 nan 8.240 nan 0.000 0.511 250 E N 0.725 120.928 120.200 0.006 0.000 2.170 250 E HA 0.028 4.402 4.350 0.039 0.000 0.191 250 E C 2.004 178.602 176.600 -0.004 0.000 0.981 250 E CA 0.778 57.180 56.400 0.003 0.000 0.830 250 E CB -0.308 29.388 29.700 -0.006 0.000 0.775 250 E HN 0.816 nan 8.360 nan 0.000 0.470 251 E N 0.512 120.716 120.200 0.006 0.000 2.070 251 E HA -0.183 4.190 4.350 0.039 0.000 0.197 251 E C 1.742 178.353 176.600 0.018 0.000 1.004 251 E CA 1.251 57.653 56.400 0.003 0.000 0.805 251 E CB -0.412 29.296 29.700 0.012 0.000 0.744 251 E HN 0.398 nan 8.360 nan 0.000 0.451 252 W N 1.451 122.671 121.300 -0.134 0.000 2.378 252 W HA -0.177 4.504 4.660 0.035 0.000 0.313 252 W C 1.332 177.758 176.519 -0.156 0.000 1.197 252 W CA 1.705 58.946 57.345 -0.174 0.000 1.304 252 W CB -0.376 28.945 29.460 -0.231 0.000 1.148 252 W HN 0.073 nan 8.180 nan 0.000 0.494 253 N N -0.362 118.262 118.700 -0.126 0.000 2.250 253 N HA -0.138 4.626 4.740 0.039 0.000 0.181 253 N C 1.723 177.093 175.510 -0.233 0.000 1.017 253 N CA 1.805 54.720 53.050 -0.224 0.000 0.866 253 N CB -0.300 38.191 38.487 0.007 0.000 0.985 253 N HN -0.039 nan 8.380 nan 0.000 0.429 254 M N -1.203 118.305 119.600 -0.154 0.000 2.414 254 M HA 0.307 4.811 4.480 0.039 0.000 0.251 254 M C 0.938 177.147 176.300 -0.151 0.000 1.116 254 M CA 0.344 55.567 55.300 -0.128 0.000 1.056 254 M CB -0.073 32.484 32.600 -0.070 0.000 1.388 254 M HN 0.217 nan 8.290 nan 0.000 0.487 255 G N 1.319 110.009 108.800 -0.183 0.000 2.147 255 G HA2 -0.202 3.781 3.960 0.039 0.000 0.244 255 G HA3 -0.202 3.781 3.960 0.039 0.000 0.244 255 G C 0.159 174.997 174.900 -0.104 0.000 1.005 255 G CA 0.331 45.325 45.100 -0.178 0.000 0.713 255 G HN 0.635 nan 8.290 nan 0.000 0.515 256 L N -0.303 120.875 121.223 -0.074 0.000 2.397 256 L HA 0.848 5.211 4.340 0.039 0.000 0.271 256 L C 1.731 178.579 176.870 -0.036 0.000 1.148 256 L CA 0.283 55.095 54.840 -0.048 0.000 0.825 256 L CB 0.102 42.139 42.059 -0.036 0.000 1.117 256 L HN 0.228 nan 8.230 nan 0.000 0.456 257 L N 1.984 123.189 121.223 -0.029 0.000 2.187 257 L HA 0.587 4.951 4.340 0.039 0.000 0.197 257 L C 1.429 178.290 176.870 -0.015 0.000 1.090 257 L CA 1.372 56.199 54.840 -0.021 0.000 0.781 257 L CB -0.432 41.615 42.059 -0.020 0.000 0.956 257 L HN 1.230 nan 8.230 nan 0.000 0.463 258 R N 0.000 120.492 120.500 -0.014 0.000 2.786 258 R HA 0.000 4.364 4.340 0.039 0.000 0.208 258 R CA 0.000 56.093 56.100 -0.011 0.000 0.921 258 R CB 0.000 30.294 30.300 -0.010 0.000 0.687 258 R HN 0.000 nan 8.270 nan 0.000 0.535