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 3eh7_1_A DATA FIRST_RESID 0 DATA SEQUENCE AXKDVLAEYA SRIVSAEEAV KHIKNGERVA LSHAAGVPQS CVDALVQQAD DATA SEQUENCE LFXXVEIYHX LcLGEGXXXX XXXXXXXXXX XXXXXXXXXX XXXXXRADFI DATA SEQUENCE PVFFYEVPSX IRKDILHIDV AIVQLSXPDE NGYCSFGVSC DYSKPAAESA DATA SEQUENCE HLVIGEINRQ XPYVHGDNLI HISKLDYIVX ADYPIYSLAK PKIGEVEEAI DATA SEQUENCE GRNCAELIED GATLQLGIGA IPDAALLFLK DKKDLGIHTE XFSDGVVELV DATA SEQUENCE RSGVITGKKK TLHPGKXVAT FLXGSEDVYH FIDKNPDVEL YPVDYVNDPR DATA SEQUENCE VIAQNDNXVS INSCIEIDLX GQVVSEcIGS KQFSGTGGQV DYVRGAAWSK DATA SEQUENCE NGKSIXAIPS TAKNGTASRI VPIIAEGAAV TTLRNEVDYV VTEYGIAQLK DATA SEQUENCE GKSLRQRAEA LIAIAHPDFR EELTKHLRKR FG 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.578 177.584 -0.010 0.000 1.274 0 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 0 A CB 0.000 18.994 19.000 -0.009 0.000 0.831 3 D N 2.841 123.226 120.400 -0.024 0.000 2.398 3 D HA 0.079 4.720 4.640 0.003 0.000 0.250 3 D C 1.495 177.780 176.300 -0.026 0.000 1.287 3 D CA 0.412 54.399 54.000 -0.021 0.000 0.992 3 D CB 0.756 41.541 40.800 -0.025 0.000 1.071 3 D HN 0.832 nan 8.370 nan 0.000 0.514 4 V N 2.058 121.970 119.914 -0.003 0.000 3.026 4 V HA -0.159 3.963 4.120 0.003 0.000 0.265 4 V C 1.599 177.740 176.094 0.078 0.000 1.121 4 V CA 0.858 63.171 62.300 0.022 0.000 1.142 4 V CB -0.506 31.341 31.823 0.040 0.000 0.730 4 V HN 0.336 nan 8.190 nan 0.000 0.503 5 L N 0.520 121.782 121.223 0.064 0.000 2.416 5 L HA 0.455 4.797 4.340 0.003 0.000 0.216 5 L C 2.733 179.598 176.870 -0.008 0.000 1.098 5 L CA 1.178 56.104 54.840 0.144 0.000 0.840 5 L CB -1.254 40.868 42.059 0.105 0.000 0.981 5 L HN 0.305 nan 8.230 nan 0.000 0.462 6 A N -0.188 122.577 122.820 -0.092 0.000 1.906 6 A HA -0.362 3.959 4.320 0.003 0.000 0.222 6 A C 2.322 179.772 177.584 -0.223 0.000 1.282 6 A CA 2.492 54.451 52.037 -0.129 0.000 0.675 6 A CB -0.792 18.135 19.000 -0.120 0.000 0.838 6 A HN 0.481 nan 8.150 nan 0.000 0.469 7 E N -1.604 118.321 120.200 -0.458 0.000 2.204 7 E HA -0.197 4.155 4.350 0.003 0.000 0.195 7 E C 1.280 177.644 176.600 -0.394 0.000 0.990 7 E CA 1.376 57.476 56.400 -0.500 0.000 0.821 7 E CB -0.105 29.186 29.700 -0.681 0.000 0.750 7 E HN 0.854 nan 8.360 nan 0.000 0.477 8 Y N -1.182 119.096 120.300 -0.036 0.000 2.457 8 Y HA 0.327 4.879 4.550 0.003 0.000 0.263 8 Y C 1.898 177.782 175.900 -0.027 0.000 1.164 8 Y CA 0.203 58.279 58.100 -0.041 0.000 1.274 8 Y CB -0.417 38.010 38.460 -0.055 0.000 1.097 8 Y HN 0.026 nan 8.280 nan 0.000 0.523 9 A N 0.610 123.463 122.820 0.054 0.000 1.997 9 A HA -0.279 4.043 4.320 0.003 0.000 0.221 9 A C 2.405 180.018 177.584 0.048 0.000 1.172 9 A CA 2.301 54.366 52.037 0.046 0.000 0.645 9 A CB -1.004 18.001 19.000 0.009 0.000 0.813 9 A HN 0.513 nan 8.150 nan 0.000 0.454 10 S N -0.510 115.211 115.700 0.034 0.000 2.399 10 S HA -0.140 4.332 4.470 0.003 0.000 0.231 10 S C 1.732 176.355 174.600 0.037 0.000 1.022 10 S CA 1.309 59.526 58.200 0.027 0.000 0.983 10 S CB -0.281 62.924 63.200 0.007 0.000 0.803 10 S HN 0.662 nan 8.310 nan 0.000 0.480 11 R N -0.010 120.516 120.500 0.044 0.000 2.362 11 R HA 0.441 4.782 4.340 0.003 0.000 0.227 11 R C -0.277 176.081 176.300 0.097 0.000 0.905 11 R CA -0.135 55.985 56.100 0.032 0.000 1.067 11 R CB 0.159 30.441 30.300 -0.031 0.000 1.078 11 R HN 0.405 nan 8.270 nan 0.000 0.516 12 I N 2.390 123.017 120.570 0.096 0.000 2.416 12 I HA 0.086 4.258 4.170 0.003 0.000 0.288 12 I C 0.201 176.383 176.117 0.109 0.000 1.051 12 I CA -0.305 61.053 61.300 0.096 0.000 1.375 12 I CB 1.067 39.114 38.000 0.079 0.000 1.407 12 I HN -0.171 nan 8.210 nan 0.000 0.516 13 V N 2.496 122.480 119.914 0.117 0.000 3.182 13 V HA 0.642 4.763 4.120 0.003 0.000 0.308 13 V C -0.047 176.090 176.094 0.071 0.000 1.240 13 V CA -0.841 61.521 62.300 0.104 0.000 1.063 13 V CB 1.635 33.540 31.823 0.137 0.000 1.076 13 V HN 0.726 nan 8.190 nan 0.000 0.446 14 S N 1.083 116.813 115.700 0.051 0.000 2.593 14 S HA 0.606 5.078 4.470 0.003 0.000 0.269 14 S C 1.436 176.056 174.600 0.033 0.000 1.334 14 S CA 0.162 58.385 58.200 0.038 0.000 1.015 14 S CB 1.153 64.369 63.200 0.028 0.000 0.912 14 S HN 2.144 nan 8.310 nan 0.000 0.541 15 A N 1.053 123.893 122.820 0.034 0.000 1.917 15 A HA -0.179 4.142 4.320 0.003 0.000 0.219 15 A C 2.165 179.761 177.584 0.021 0.000 1.182 15 A CA 2.018 54.075 52.037 0.033 0.000 0.633 15 A CB -1.325 17.698 19.000 0.037 0.000 0.819 15 A HN 1.052 nan 8.150 nan 0.000 0.448 16 E N -0.470 119.739 120.200 0.015 0.000 2.051 16 E HA -0.265 4.087 4.350 0.003 0.000 0.192 16 E C 1.968 178.553 176.600 -0.025 0.000 0.991 16 E CA 1.500 57.904 56.400 0.006 0.000 0.799 16 E CB -0.190 29.511 29.700 0.002 0.000 0.748 16 E HN 0.555 nan 8.360 nan 0.000 0.449 17 E N 0.774 120.956 120.200 -0.030 0.000 2.051 17 E HA -0.176 4.176 4.350 0.003 0.000 0.192 17 E C 1.765 178.295 176.600 -0.117 0.000 0.991 17 E CA 1.740 58.103 56.400 -0.061 0.000 0.799 17 E CB -0.501 29.199 29.700 -0.001 0.000 0.748 17 E HN 0.368 nan 8.360 nan 0.000 0.449 18 A N 0.462 123.228 122.820 -0.091 0.000 1.858 18 A HA -0.162 4.159 4.320 0.003 0.000 0.216 18 A C 2.521 180.054 177.584 -0.085 0.000 1.190 18 A CA 2.537 54.477 52.037 -0.161 0.000 0.617 18 A CB -1.243 17.737 19.000 -0.034 0.000 0.827 18 A HN 0.458 nan 8.150 nan 0.000 0.443 19 V N -1.839 118.066 119.914 -0.015 0.000 2.970 19 V HA -0.125 3.996 4.120 0.003 0.000 0.260 19 V C 2.032 178.198 176.094 0.120 0.000 1.100 19 V CA 2.296 64.623 62.300 0.044 0.000 1.122 19 V CB -0.951 30.912 31.823 0.068 0.000 0.721 19 V HN 0.547 nan 8.190 nan 0.000 0.483 20 K N -0.141 120.248 120.400 -0.018 0.000 2.160 20 K HA -0.233 4.089 4.320 0.003 0.000 0.206 20 K C 1.908 178.398 176.600 -0.183 0.000 1.047 20 K CA 1.967 58.172 56.287 -0.136 0.000 0.930 20 K CB -0.288 31.992 32.500 -0.367 0.000 0.720 20 K HN 0.714 nan 8.250 nan 0.000 0.450 21 H N -0.245 118.834 119.070 0.015 0.000 2.539 21 H HA 0.108 4.666 4.556 0.003 0.000 0.267 21 H C 0.373 175.767 175.328 0.111 0.000 0.982 21 H CA 0.229 56.303 56.048 0.043 0.000 1.146 21 H CB -0.019 29.728 29.762 -0.026 0.000 1.382 21 H HN 0.140 nan 8.280 nan 0.000 0.577 22 I N 1.892 122.586 120.570 0.207 0.000 2.575 22 I HA 0.050 4.222 4.170 0.003 0.000 0.285 22 I C 0.358 176.642 176.117 0.278 0.000 1.085 22 I CA 0.199 61.596 61.300 0.161 0.000 1.403 22 I CB 0.827 38.789 38.000 -0.064 0.000 1.409 22 I HN -0.116 nan 8.210 nan 0.000 0.557 23 K N 4.138 124.658 120.400 0.200 0.000 2.267 23 K HA 0.343 4.665 4.320 0.003 0.000 0.246 23 K C -0.475 176.240 176.600 0.191 0.000 0.954 23 K CA -1.042 55.366 56.287 0.202 0.000 0.824 23 K CB 1.243 33.827 32.500 0.140 0.000 1.167 23 K HN 0.443 nan 8.250 nan 0.000 0.431 24 N N 0.606 119.422 118.700 0.193 0.000 2.407 24 N HA -0.053 4.689 4.740 0.003 0.000 0.250 24 N C 0.934 176.504 175.510 0.100 0.000 1.236 24 N CA 1.860 55.008 53.050 0.164 0.000 0.879 24 N CB 0.873 39.433 38.487 0.122 0.000 1.088 24 N HN 0.900 nan 8.380 nan 0.000 0.450 25 G N 1.305 110.155 108.800 0.083 0.000 2.179 25 G HA2 -0.266 3.695 3.960 0.003 0.000 0.260 25 G HA3 -0.266 3.695 3.960 0.003 0.000 0.260 25 G C 0.069 174.998 174.900 0.048 0.000 0.977 25 G CA 0.213 45.346 45.100 0.054 0.000 0.641 25 G HN 0.645 nan 8.290 nan 0.000 0.533 26 E N -0.118 120.115 120.200 0.055 0.000 2.318 26 E HA 0.477 4.829 4.350 0.003 0.000 0.265 26 E C 0.484 177.108 176.600 0.041 0.000 1.069 26 E CA -0.736 55.698 56.400 0.056 0.000 0.893 26 E CB 0.893 30.629 29.700 0.061 0.000 1.076 26 E HN 0.281 nan 8.360 nan 0.000 0.414 27 R N 1.674 122.207 120.500 0.054 0.000 2.294 27 R HA 0.330 4.672 4.340 0.003 0.000 0.319 27 R C -1.397 174.919 176.300 0.026 0.000 0.984 27 R CA -0.428 55.695 56.100 0.038 0.000 0.861 27 R CB 0.837 31.156 30.300 0.032 0.000 1.104 27 R HN 0.234 nan 8.270 nan 0.000 0.451 28 V N 3.845 123.782 119.914 0.037 0.000 2.409 28 V HA 0.516 4.638 4.120 0.003 0.000 0.291 28 V C -0.092 176.068 176.094 0.111 0.000 1.020 28 V CA -0.852 61.474 62.300 0.043 0.000 0.848 28 V CB 1.414 33.232 31.823 -0.008 0.000 0.990 28 V HN 0.923 nan 8.190 nan 0.000 0.430 29 A N 6.215 129.120 122.820 0.141 0.000 2.306 29 A HA 0.901 5.223 4.320 0.003 0.000 0.314 29 A C -0.703 177.012 177.584 0.219 0.000 1.164 29 A CA -0.466 51.727 52.037 0.260 0.000 0.822 29 A CB 0.673 19.853 19.000 0.300 0.000 1.130 29 A HN 0.803 nan 8.150 nan 0.000 0.496 30 L N 1.292 122.668 121.223 0.255 0.000 2.342 30 L HA 0.396 4.738 4.340 0.003 0.000 0.271 30 L C 0.496 177.449 176.870 0.139 0.000 1.008 30 L CA -0.804 54.138 54.840 0.169 0.000 0.818 30 L CB 2.033 44.177 42.059 0.142 0.000 1.296 30 L HN 0.699 nan 8.230 nan 0.000 0.427 31 S N 0.093 115.839 115.700 0.077 0.000 2.573 31 S HA -0.048 4.423 4.470 0.003 0.000 0.297 31 S C -0.190 174.430 174.600 0.033 0.000 1.280 31 S CA -0.003 58.207 58.200 0.015 0.000 1.061 31 S CB -0.176 63.061 63.200 0.061 0.000 0.812 31 S HN 0.422 nan 8.310 nan 0.000 0.500 32 H N 2.181 121.136 119.070 -0.192 0.000 2.707 32 H HA 0.501 5.058 4.556 0.003 0.000 0.359 32 H C 0.934 176.182 175.328 -0.133 0.000 1.113 32 H CA 0.895 56.829 56.048 -0.190 0.000 1.422 32 H CB 0.167 29.730 29.762 -0.330 0.000 1.443 32 H HN 0.826 nan 8.280 nan 0.000 0.591 33 A N 3.315 125.698 122.820 -0.729 0.000 5.236 33 A HA -0.349 3.973 4.320 0.003 0.000 0.326 33 A C 2.070 179.696 177.584 0.072 0.000 1.825 33 A CA 2.758 54.436 52.037 -0.597 0.000 0.710 33 A CB -2.256 16.246 19.000 -0.830 0.000 1.383 33 A HN 1.475 nan 8.150 nan 0.000 0.386 34 A N -0.959 121.986 122.820 0.207 0.000 2.119 34 A HA 0.377 4.699 4.320 0.003 0.000 0.217 34 A C 2.211 179.920 177.584 0.208 0.000 1.153 34 A CA 2.137 54.377 52.037 0.339 0.000 0.692 34 A CB -1.018 18.175 19.000 0.322 0.000 0.799 34 A HN 2.302 nan 8.150 nan 0.000 0.458 35 G N -0.692 108.181 108.800 0.120 0.000 3.371 35 G HA2 0.374 4.336 3.960 0.003 0.000 0.248 35 G HA3 0.374 4.336 3.960 0.003 0.000 0.248 35 G C 0.219 175.180 174.900 0.101 0.000 1.161 35 G CA -0.112 45.028 45.100 0.066 0.000 0.796 35 G HN 0.173 nan 8.290 nan 0.000 0.539 36 V N 2.919 122.936 119.914 0.172 0.000 2.617 36 V HA 0.077 4.199 4.120 0.003 0.000 0.304 36 V C -1.470 174.710 176.094 0.143 0.000 1.040 36 V CA -0.785 61.621 62.300 0.178 0.000 1.149 36 V CB 1.250 33.248 31.823 0.291 0.000 0.914 36 V HN 0.207 nan 8.190 nan 0.000 0.487 37 P HA 0.130 nan 4.420 nan 0.000 0.268 37 P C 0.234 177.581 177.300 0.079 0.000 1.485 37 P CA -0.012 63.163 63.100 0.125 0.000 1.102 37 P CB 0.572 32.329 31.700 0.096 0.000 1.501 38 Q N 1.250 121.045 119.800 -0.008 0.000 2.084 38 Q HA -0.116 4.226 4.340 0.003 0.000 0.202 38 Q C 2.004 177.899 176.000 -0.175 0.000 0.978 38 Q CA 1.792 57.451 55.803 -0.239 0.000 0.844 38 Q CB -0.309 27.959 28.738 -0.783 0.000 0.898 38 Q HN 0.451 nan 8.270 nan 0.000 0.426 39 S N 0.180 115.827 115.700 -0.090 0.000 2.368 39 S HA -0.149 4.323 4.470 0.003 0.000 0.225 39 S C 2.094 176.703 174.600 0.015 0.000 1.030 39 S CA 1.059 59.251 58.200 -0.012 0.000 0.999 39 S CB -0.286 62.968 63.200 0.090 0.000 0.844 39 S HN 0.456 nan 8.310 nan 0.000 0.459 40 C N 0.948 120.271 119.300 0.038 0.000 2.457 40 C HA 0.073 4.534 4.460 0.003 0.000 0.278 40 C C 2.656 177.662 174.990 0.028 0.000 1.309 40 C CA 0.098 59.139 59.018 0.037 0.000 1.735 40 C CB -1.215 26.553 27.740 0.046 0.000 1.992 40 C HN 0.392 nan 8.230 nan 0.000 0.493 41 V N 1.376 121.305 119.914 0.025 0.000 2.343 41 V HA -0.206 3.916 4.120 0.003 0.000 0.247 41 V C 2.099 178.206 176.094 0.022 0.000 1.051 41 V CA 2.256 64.572 62.300 0.026 0.000 1.036 41 V CB -0.659 31.188 31.823 0.041 0.000 0.654 41 V HN 0.465 nan 8.190 nan 0.000 0.451 42 D N 0.447 120.850 120.400 0.006 0.000 2.123 42 D HA -0.137 4.505 4.640 0.003 0.000 0.196 42 D C 2.223 178.538 176.300 0.025 0.000 0.992 42 D CA 1.680 55.684 54.000 0.006 0.000 0.833 42 D CB -0.416 40.373 40.800 -0.018 0.000 0.954 42 D HN 0.437 nan 8.370 nan 0.000 0.455 43 A N 0.604 123.442 122.820 0.031 0.000 1.902 43 A HA -0.131 4.191 4.320 0.003 0.000 0.217 43 A C 2.376 180.015 177.584 0.092 0.000 1.181 43 A CA 0.863 52.930 52.037 0.050 0.000 0.623 43 A CB -0.786 18.242 19.000 0.046 0.000 0.818 43 A HN 0.212 nan 8.150 nan 0.000 0.443 44 L N -0.076 121.196 121.223 0.083 0.000 1.989 44 L HA -0.210 4.132 4.340 0.003 0.000 0.211 44 L C 2.781 179.738 176.870 0.145 0.000 1.071 44 L CA 1.963 56.869 54.840 0.109 0.000 0.749 44 L CB -0.602 41.462 42.059 0.008 0.000 0.890 44 L HN 0.494 nan 8.230 nan 0.000 0.431 45 V N -2.671 117.295 119.914 0.086 0.000 2.594 45 V HA -0.263 3.859 4.120 0.003 0.000 0.253 45 V C 2.299 178.439 176.094 0.075 0.000 1.069 45 V CA 1.693 64.039 62.300 0.077 0.000 1.082 45 V CB -0.545 31.306 31.823 0.046 0.000 0.680 45 V HN 0.409 nan 8.190 nan 0.000 0.469 46 Q N 0.653 120.494 119.800 0.068 0.000 2.079 46 Q HA -0.145 4.197 4.340 0.003 0.000 0.200 46 Q C 2.168 178.192 176.000 0.041 0.000 0.974 46 Q CA 2.078 57.908 55.803 0.044 0.000 0.840 46 Q CB -0.415 28.343 28.738 0.033 0.000 0.898 46 Q HN 0.754 nan 8.270 nan 0.000 0.430 47 Q N -1.164 118.685 119.800 0.081 0.000 2.360 47 Q HA 0.315 4.657 4.340 0.003 0.000 0.202 47 Q C 1.385 177.410 176.000 0.040 0.000 0.915 47 Q CA 0.538 56.347 55.803 0.010 0.000 0.943 47 Q CB 0.075 28.810 28.738 -0.005 0.000 1.064 47 Q HN 0.440 nan 8.270 nan 0.000 0.511 48 A N 1.658 124.576 122.820 0.164 0.000 1.971 48 A HA -0.341 3.981 4.320 0.003 0.000 0.222 48 A C 1.680 179.318 177.584 0.091 0.000 1.182 48 A CA 2.045 54.201 52.037 0.198 0.000 0.649 48 A CB -0.693 18.382 19.000 0.125 0.000 0.818 48 A HN 0.640 nan 8.150 nan 0.000 0.458 49 D N 1.107 121.513 120.400 0.009 0.000 2.137 49 D HA -0.270 4.372 4.640 0.003 0.000 0.189 49 D C 1.783 178.040 176.300 -0.071 0.000 0.998 49 D CA 2.171 56.154 54.000 -0.028 0.000 0.839 49 D CB -1.173 39.601 40.800 -0.044 0.000 0.962 49 D HN 0.555 nan 8.370 nan 0.000 0.446 50 L N -0.937 120.169 121.223 -0.194 0.000 1.976 50 L HA 0.048 4.390 4.340 0.003 0.000 0.209 50 L C 1.497 178.242 176.870 -0.208 0.000 1.071 50 L CA 0.905 55.579 54.840 -0.276 0.000 0.746 50 L CB -1.752 40.032 42.059 -0.458 0.000 0.890 50 L HN -0.144 nan 8.230 nan 0.000 0.432 55 E N 4.450 124.662 120.200 0.019 0.000 2.145 55 E HA 0.573 4.924 4.350 0.003 0.000 0.270 55 E C -1.094 175.534 176.600 0.046 0.000 0.906 55 E CA -0.745 55.676 56.400 0.035 0.000 0.761 55 E CB 1.177 30.901 29.700 0.039 0.000 1.116 55 E HN 0.549 nan 8.360 nan 0.000 0.408 56 I N 5.062 125.671 120.570 0.064 0.000 2.325 56 I HA 0.092 4.264 4.170 0.003 0.000 0.291 56 I C -0.409 175.773 176.117 0.110 0.000 1.019 56 I CA -0.436 60.925 61.300 0.101 0.000 1.302 56 I CB 0.223 38.300 38.000 0.128 0.000 1.401 56 I HN 0.610 nan 8.210 nan 0.000 0.485 57 Y N 8.424 128.719 120.300 -0.008 0.000 2.350 57 Y HA 0.406 4.958 4.550 0.003 0.000 0.340 57 Y C 0.043 175.919 175.900 -0.041 0.000 1.006 57 Y CA -0.056 57.973 58.100 -0.118 0.000 1.166 57 Y CB 0.317 38.691 38.460 -0.143 0.000 1.168 57 Y HN 0.743 nan 8.280 nan 0.000 0.502 61 c N 2.972 121.540 118.600 -0.054 0.000 2.158 61 c HA 0.427 4.999 4.570 0.003 0.000 0.350 61 c C 0.530 174.639 174.090 0.032 0.000 1.064 61 c CA -0.606 55.734 56.329 0.018 0.000 1.507 61 c CB -1.393 41.143 42.510 0.043 0.000 1.934 61 c HN 0.365 nan 8.230 nan 0.000 0.479 62 L N 3.243 124.468 121.223 0.004 0.000 2.410 62 L HA 0.417 4.759 4.340 0.003 0.000 0.273 62 L C 1.344 178.226 176.870 0.021 0.000 1.144 62 L CA 0.774 55.615 54.840 0.001 0.000 0.863 62 L CB 0.144 42.175 42.059 -0.047 0.000 1.140 62 L HN 0.964 nan 8.230 nan 0.000 0.463 63 G N 1.757 110.574 108.800 0.028 0.000 2.143 63 G HA2 -0.186 3.776 3.960 0.003 0.000 0.249 63 G HA3 -0.186 3.776 3.960 0.003 0.000 0.249 63 G C 0.013 174.926 174.900 0.022 0.000 0.981 63 G CA -0.320 44.789 45.100 0.016 0.000 0.665 63 G HN 0.600 nan 8.290 nan 0.000 0.528 64 E N -0.322 119.906 120.200 0.048 0.000 2.317 64 E HA 0.579 4.931 4.350 0.003 0.000 0.270 64 E C 0.779 177.431 176.600 0.086 0.000 0.885 64 E CA 0.015 56.446 56.400 0.053 0.000 0.760 64 E CB 1.581 31.313 29.700 0.053 0.000 1.227 64 E HN 1.468 nan 8.360 nan 0.000 0.434 96 A N 1.650 124.497 122.820 0.045 0.000 1.908 96 A HA -0.123 4.199 4.320 0.003 0.000 0.218 96 A C 1.329 178.948 177.584 0.059 0.000 1.181 96 A CA 1.987 54.051 52.037 0.045 0.000 0.627 96 A CB -0.243 18.774 19.000 0.027 0.000 0.818 96 A HN 0.519 nan 8.150 nan 0.000 0.445 97 D N -1.926 118.511 120.400 0.062 0.000 2.339 97 D HA 0.149 4.791 4.640 0.003 0.000 0.217 97 D C 0.166 176.492 176.300 0.043 0.000 1.050 97 D CA -0.239 53.786 54.000 0.040 0.000 0.856 97 D CB -0.255 40.561 40.800 0.025 0.000 0.922 97 D HN 0.405 nan 8.370 nan 0.000 0.518 98 F N 1.479 121.389 119.950 -0.066 0.000 2.572 98 F HA 0.130 4.661 4.527 0.006 0.000 0.370 98 F C 0.165 175.925 175.800 -0.068 0.000 1.103 98 F CA -0.016 57.928 58.000 -0.093 0.000 1.286 98 F CB 0.359 39.307 39.000 -0.087 0.000 1.105 98 F HN -0.220 nan 8.300 nan 0.000 0.583 99 I N 8.270 128.363 120.570 -0.795 0.000 2.405 99 I HA 0.255 4.427 4.170 0.003 0.000 0.280 99 I C -2.202 173.472 176.117 -0.738 0.000 1.027 99 I CA -2.067 58.918 61.300 -0.525 0.000 1.161 99 I CB 0.918 38.745 38.000 -0.287 0.000 1.300 99 I HN 0.448 nan 8.210 nan 0.000 0.463 100 P HA 0.177 nan 4.420 nan 0.000 0.267 100 P C -0.642 176.510 177.300 -0.246 0.000 1.209 100 P CA 0.025 62.994 63.100 -0.219 0.000 0.763 100 P CB 1.245 32.952 31.700 0.011 0.000 0.816 101 V N 4.760 124.535 119.914 -0.232 0.000 3.167 101 V HA 0.421 4.543 4.120 0.003 0.000 0.293 101 V C -1.450 174.578 176.094 -0.109 0.000 1.379 101 V CA -0.892 61.271 62.300 -0.229 0.000 1.019 101 V CB 1.596 33.311 31.823 -0.180 0.000 1.115 101 V HN 0.134 nan 8.190 nan 0.000 0.442 102 F N 5.127 125.043 119.950 -0.057 0.000 2.484 102 F HA 0.356 4.885 4.527 0.003 0.000 0.360 102 F C 0.970 176.797 175.800 0.045 0.000 1.101 102 F CA -0.374 57.629 58.000 0.005 0.000 1.251 102 F CB 0.488 39.450 39.000 -0.063 0.000 1.132 102 F HN 0.656 nan 8.300 nan 0.000 0.570 103 F N 3.960 124.041 119.950 0.217 0.000 2.095 103 F HA -0.296 4.233 4.527 0.004 0.000 0.298 103 F C 2.348 178.220 175.800 0.120 0.000 1.104 103 F CA 1.812 59.894 58.000 0.138 0.000 1.232 103 F CB -1.184 37.934 39.000 0.195 0.000 0.987 103 F HN 0.566 nan 8.300 nan 0.000 0.475 104 Y N 0.090 120.477 120.300 0.145 0.000 2.384 104 Y HA -0.091 4.461 4.550 0.002 0.000 0.289 104 Y C 1.905 177.845 175.900 0.067 0.000 1.152 104 Y CA 1.569 59.667 58.100 -0.003 0.000 1.258 104 Y CB -1.343 37.085 38.460 -0.053 0.000 0.979 104 Y HN 0.251 nan 8.280 nan 0.000 0.549 105 E N 0.104 119.968 120.200 -0.560 0.000 2.442 105 E HA -0.021 4.331 4.350 0.003 0.000 0.195 105 E C 2.074 178.591 176.600 -0.140 0.000 1.030 105 E CA 0.479 56.631 56.400 -0.414 0.000 0.869 105 E CB 0.152 29.593 29.700 -0.432 0.000 0.857 105 E HN 0.439 nan 8.360 nan 0.000 0.505 106 V N 1.695 121.586 119.914 -0.039 0.000 2.287 106 V HA -0.219 3.903 4.120 0.003 0.000 0.248 106 V C -0.818 175.266 176.094 -0.017 0.000 1.053 106 V CA 2.017 64.310 62.300 -0.011 0.000 1.027 106 V CB -1.311 30.572 31.823 0.101 0.000 0.646 106 V HN 0.232 nan 8.190 nan 0.000 0.447 107 P HA -0.088 nan 4.420 nan 0.000 0.215 107 P C 1.192 178.492 177.300 -0.001 0.000 1.153 107 P CA 1.582 64.696 63.100 0.024 0.000 0.853 107 P CB -0.202 31.524 31.700 0.043 0.000 0.788 111 R N 1.947 122.432 120.500 -0.025 0.000 2.120 111 R HA -0.044 4.298 4.340 0.003 0.000 0.234 111 R C 1.158 177.459 176.300 0.002 0.000 1.123 111 R CA 1.130 57.227 56.100 -0.005 0.000 0.975 111 R CB -0.067 30.237 30.300 0.007 0.000 0.866 111 R HN 0.281 nan 8.270 nan 0.000 0.446 112 K N 0.404 120.801 120.400 -0.006 0.000 2.476 112 K HA -0.004 4.318 4.320 0.003 0.000 0.196 112 K C -0.306 176.296 176.600 0.004 0.000 1.025 112 K CA 0.044 56.331 56.287 -0.001 0.000 1.138 112 K CB 0.366 32.861 32.500 -0.008 0.000 0.860 112 K HN -0.012 nan 8.250 nan 0.000 0.515 113 D N -0.019 120.389 120.400 0.012 0.000 3.018 113 D HA -0.224 4.418 4.640 0.003 0.000 0.224 113 D C 0.592 176.901 176.300 0.015 0.000 1.185 113 D CA 0.728 54.756 54.000 0.047 0.000 0.858 113 D CB -1.096 39.756 40.800 0.087 0.000 1.112 113 D HN 0.325 nan 8.370 nan 0.000 0.415 114 I N -0.845 119.711 120.570 -0.023 0.000 2.353 114 I HA -0.149 4.023 4.170 0.003 0.000 0.248 114 I C 1.268 177.343 176.117 -0.070 0.000 1.119 114 I CA 0.580 61.853 61.300 -0.046 0.000 1.417 114 I CB 0.061 38.027 38.000 -0.057 0.000 1.078 114 I HN 0.051 nan 8.210 nan 0.000 0.421 115 L N 0.590 121.751 121.223 -0.103 0.000 2.301 115 L HA 0.353 4.695 4.340 0.003 0.000 0.278 115 L C -0.391 176.397 176.870 -0.136 0.000 1.022 115 L CA -0.488 54.251 54.840 -0.169 0.000 0.854 115 L CB 0.269 42.142 42.059 -0.311 0.000 1.226 115 L HN 0.050 nan 8.230 nan 0.000 0.429 116 H N 4.546 123.524 119.070 -0.154 0.000 2.580 116 H HA 0.574 5.131 4.556 0.003 0.000 0.322 116 H C -0.940 174.320 175.328 -0.114 0.000 1.082 116 H CA -0.009 55.972 56.048 -0.111 0.000 1.383 116 H CB 0.809 30.520 29.762 -0.084 0.000 1.450 116 H HN 0.655 nan 8.280 nan 0.000 0.505 117 I N 5.677 125.893 120.570 -0.590 0.000 2.382 117 I HA 0.082 4.254 4.170 0.003 0.000 0.286 117 I C 0.315 176.162 176.117 -0.450 0.000 1.002 117 I CA -0.365 60.714 61.300 -0.370 0.000 1.135 117 I CB 1.809 39.687 38.000 -0.205 0.000 1.288 117 I HN 0.783 nan 8.210 nan 0.000 0.448 118 D N 4.597 124.873 120.400 -0.206 0.000 2.213 118 D HA 0.048 4.690 4.640 0.003 0.000 0.205 118 D C 0.210 176.533 176.300 0.039 0.000 0.961 118 D CA 1.366 55.338 54.000 -0.047 0.000 0.853 118 D CB 0.850 41.701 40.800 0.084 0.000 0.967 118 D HN 0.155 nan 8.370 nan 0.000 0.496 119 V N 0.658 120.589 119.914 0.028 0.000 2.686 119 V HA 0.549 4.671 4.120 0.003 0.000 0.306 119 V C -0.720 175.410 176.094 0.059 0.000 1.065 119 V CA -1.015 61.322 62.300 0.062 0.000 0.894 119 V CB 1.962 33.822 31.823 0.062 0.000 1.004 119 V HN 0.057 nan 8.190 nan 0.000 0.424 120 A N 5.977 128.843 122.820 0.077 0.000 2.287 120 A HA 0.871 5.193 4.320 0.003 0.000 0.317 120 A C -0.664 176.979 177.584 0.099 0.000 1.220 120 A CA -0.430 51.664 52.037 0.095 0.000 0.835 120 A CB 0.498 19.559 19.000 0.101 0.000 1.180 120 A HN 0.783 nan 8.150 nan 0.000 0.500 121 I N 4.253 124.882 120.570 0.097 0.000 2.330 121 I HA 0.366 4.538 4.170 0.003 0.000 0.286 121 I C -0.270 175.904 176.117 0.095 0.000 1.025 121 I CA -0.788 60.565 61.300 0.087 0.000 1.197 121 I CB 1.297 39.340 38.000 0.071 0.000 1.358 121 I HN 0.464 nan 8.210 nan 0.000 0.467 122 V N 2.828 122.797 119.914 0.092 0.000 2.555 122 V HA 0.482 4.604 4.120 0.003 0.000 0.302 122 V C -0.316 175.800 176.094 0.037 0.000 1.038 122 V CA -0.755 61.607 62.300 0.103 0.000 0.887 122 V CB 1.661 33.614 31.823 0.217 0.000 0.991 122 V HN 0.805 nan 8.190 nan 0.000 0.434 123 Q N 3.111 122.934 119.800 0.037 0.000 2.286 123 Q HA 0.675 5.017 4.340 0.003 0.000 0.257 123 Q C -1.395 174.550 176.000 -0.091 0.000 0.941 123 Q CA -0.403 55.389 55.803 -0.018 0.000 0.912 123 Q CB 1.260 30.001 28.738 0.005 0.000 1.192 123 Q HN 0.864 nan 8.270 nan 0.000 0.410 124 L N 1.614 122.741 121.223 -0.159 0.000 2.350 124 L HA 0.487 4.829 4.340 0.003 0.000 0.260 124 L C 0.037 176.792 176.870 -0.192 0.000 1.015 124 L CA -0.963 53.735 54.840 -0.238 0.000 0.821 124 L CB 2.183 44.042 42.059 -0.333 0.000 1.370 124 L HN 0.748 nan 8.230 nan 0.000 0.416 128 D N -0.367 120.031 120.400 -0.004 0.000 2.398 128 D HA 0.046 4.688 4.640 0.003 0.000 0.264 128 D C 0.883 177.192 176.300 0.016 0.000 1.263 128 D CA -0.139 53.844 54.000 -0.029 0.000 1.037 128 D CB 0.603 41.380 40.800 -0.037 0.000 1.101 128 D HN 0.428 nan 8.370 nan 0.000 0.551 129 E N -1.084 119.125 120.200 0.015 0.000 2.204 129 E HA -0.122 4.230 4.350 0.003 0.000 0.194 129 E C 0.911 177.558 176.600 0.078 0.000 0.989 129 E CA 0.678 57.101 56.400 0.038 0.000 0.824 129 E CB -0.204 29.507 29.700 0.019 0.000 0.756 129 E HN 0.363 nan 8.360 nan 0.000 0.477 130 N N -0.197 118.577 118.700 0.122 0.000 2.398 130 N HA 0.007 4.749 4.740 0.003 0.000 0.188 130 N C 0.969 176.569 175.510 0.150 0.000 1.122 130 N CA 0.892 54.064 53.050 0.203 0.000 0.866 130 N CB 1.080 39.762 38.487 0.324 0.000 0.970 130 N HN 0.282 nan 8.380 nan 0.000 0.462 131 G N -0.075 108.725 108.800 0.000 0.000 2.141 131 G HA2 -0.278 3.684 3.960 0.003 0.000 0.242 131 G HA3 -0.278 3.684 3.960 0.003 0.000 0.242 131 G C -0.562 173.966 174.900 -0.620 0.000 0.982 131 G CA -0.289 44.616 45.100 -0.326 0.000 0.662 131 G HN 0.339 nan 8.290 nan 0.000 0.527 132 Y N 0.130 120.324 120.300 -0.177 0.000 2.326 132 Y HA 0.554 5.105 4.550 0.003 0.000 0.337 132 Y C 1.175 177.011 175.900 -0.106 0.000 1.023 132 Y CA -0.745 57.282 58.100 -0.122 0.000 1.143 132 Y CB 1.086 39.559 38.460 0.021 0.000 1.183 132 Y HN 0.241 nan 8.280 nan 0.000 0.485 133 C N 2.059 121.316 119.300 -0.072 0.000 2.366 133 C HA 0.533 4.995 4.460 0.003 0.000 0.345 133 C C 0.567 175.437 174.990 -0.200 0.000 1.209 133 C CA -0.826 58.106 59.018 -0.144 0.000 2.050 133 C CB 1.045 28.606 27.740 -0.298 0.000 2.359 133 C HN 0.865 nan 8.230 nan 0.000 0.527 134 S N 0.313 115.865 115.700 -0.246 0.000 2.586 134 S HA 0.448 4.920 4.470 0.003 0.000 0.274 134 S C 0.253 174.642 174.600 -0.351 0.000 1.281 134 S CA -0.458 57.520 58.200 -0.371 0.000 1.035 134 S CB 0.222 63.022 63.200 -0.666 0.000 0.962 134 S HN 0.531 nan 8.310 nan 0.000 0.512 135 F N 3.362 123.203 119.950 -0.180 0.000 2.816 135 F HA 0.222 4.751 4.527 0.003 0.000 0.302 135 F C 2.012 177.732 175.800 -0.133 0.000 1.178 135 F CA 0.603 58.526 58.000 -0.128 0.000 1.421 135 F CB -0.813 38.127 39.000 -0.100 0.000 1.114 135 F HN 0.971 nan 8.300 nan 0.000 0.573 136 G N 1.049 109.810 108.800 -0.065 0.000 2.651 136 G HA2 -0.422 3.540 3.960 0.003 0.000 0.315 136 G HA3 -0.422 3.540 3.960 0.003 0.000 0.315 136 G C 1.109 175.992 174.900 -0.029 0.000 1.258 136 G CA 1.154 46.204 45.100 -0.084 0.000 1.002 136 G HN 0.597 nan 8.290 nan 0.000 0.551 137 V N -2.585 117.315 119.914 -0.024 0.000 3.573 137 V HA 0.536 4.658 4.120 0.003 0.000 0.270 137 V C 0.937 177.102 176.094 0.119 0.000 1.221 137 V CA 1.796 64.112 62.300 0.026 0.000 1.163 137 V CB 0.277 32.093 31.823 -0.011 0.000 0.847 137 V HN 0.973 nan 8.190 nan 0.000 0.468 138 S N -0.615 115.151 115.700 0.111 0.000 2.539 138 S HA 0.396 4.868 4.470 0.003 0.000 0.235 138 S C 0.243 174.881 174.600 0.064 0.000 1.326 138 S CA -0.072 58.206 58.200 0.130 0.000 1.183 138 S CB 0.929 64.179 63.200 0.084 0.000 1.073 138 S HN 0.586 nan 8.310 nan 0.000 0.480 139 C N 2.991 122.316 119.300 0.041 0.000 3.082 139 C HA 0.114 4.575 4.460 0.003 0.000 0.281 139 C C 1.535 176.443 174.990 -0.137 0.000 1.450 139 C CA 1.499 60.451 59.018 -0.110 0.000 1.688 139 C CB -1.127 26.576 27.740 -0.061 0.000 2.049 139 C HN 1.043 nan 8.230 nan 0.000 0.641 140 D N 0.707 121.115 120.400 0.013 0.000 3.945 140 D HA -0.419 4.223 4.640 0.003 0.000 0.166 140 D C 0.695 177.004 176.300 0.015 0.000 0.775 140 D CA 2.714 56.746 54.000 0.054 0.000 0.954 140 D CB -1.544 39.383 40.800 0.212 0.000 0.433 140 D HN 0.716 nan 8.370 nan 0.000 0.385 141 Y N -2.429 117.922 120.300 0.084 0.000 2.449 141 Y HA 0.580 5.132 4.550 0.004 0.000 0.254 141 Y C 2.082 177.979 175.900 -0.005 0.000 1.140 141 Y CA 0.224 58.357 58.100 0.055 0.000 1.272 141 Y CB -0.106 38.452 38.460 0.164 0.000 1.114 141 Y HN 0.183 nan 8.280 nan 0.000 0.525 142 S N 1.269 116.599 115.700 -0.617 0.000 2.368 142 S HA -0.217 4.255 4.470 0.003 0.000 0.225 142 S C 1.916 176.309 174.600 -0.344 0.000 1.030 142 S CA 1.851 59.786 58.200 -0.441 0.000 0.999 142 S CB -0.238 62.765 63.200 -0.328 0.000 0.844 142 S HN 0.593 nan 8.310 nan 0.000 0.459 143 K N 1.543 121.540 120.400 -0.672 0.000 2.001 143 K HA -0.055 4.267 4.320 0.003 0.000 0.208 143 K C -1.136 175.240 176.600 -0.373 0.000 1.048 143 K CA 1.261 56.907 56.287 -1.068 0.000 0.932 143 K CB -0.947 30.776 32.500 -1.295 0.000 0.715 143 K HN 0.188 nan 8.250 nan 0.000 0.437 144 P HA -0.177 nan 4.420 nan 0.000 0.216 144 P C 0.909 178.203 177.300 -0.009 0.000 1.150 144 P CA 2.001 65.067 63.100 -0.057 0.000 0.843 144 P CB -0.108 31.592 31.700 -0.001 0.000 0.787 145 A N 0.075 122.909 122.820 0.023 0.000 1.877 145 A HA -0.127 4.195 4.320 0.003 0.000 0.216 145 A C 2.360 179.976 177.584 0.054 0.000 1.186 145 A CA 2.237 54.309 52.037 0.059 0.000 0.620 145 A CB -1.630 17.458 19.000 0.146 0.000 0.822 145 A HN 0.197 nan 8.150 nan 0.000 0.443 146 A N -0.278 122.590 122.820 0.080 0.000 1.978 146 A HA -0.177 4.145 4.320 0.003 0.000 0.220 146 A C 1.838 179.488 177.584 0.110 0.000 1.170 146 A CA 1.706 53.830 52.037 0.145 0.000 0.636 146 A CB -0.486 18.715 19.000 0.334 0.000 0.810 146 A HN 0.661 nan 8.150 nan 0.000 0.448 147 E N -0.781 119.465 120.200 0.077 0.000 2.435 147 E HA 0.026 4.378 4.350 0.003 0.000 0.195 147 E C 1.467 178.091 176.600 0.040 0.000 1.029 147 E CA 0.754 57.194 56.400 0.065 0.000 0.865 147 E CB 0.131 29.860 29.700 0.049 0.000 0.833 147 E HN 0.524 nan 8.360 nan 0.000 0.510 148 S N -0.087 115.629 115.700 0.027 0.000 2.524 148 S HA 0.239 4.711 4.470 0.003 0.000 0.222 148 S C 0.544 175.148 174.600 0.007 0.000 1.040 148 S CA -0.224 57.983 58.200 0.012 0.000 0.915 148 S CB 0.762 63.957 63.200 -0.009 0.000 0.831 148 S HN 0.246 nan 8.310 nan 0.000 0.492 149 A N 0.807 123.633 122.820 0.010 0.000 2.407 149 A HA 0.326 4.648 4.320 0.003 0.000 0.248 149 A C 0.770 178.396 177.584 0.070 0.000 1.082 149 A CA 0.053 52.096 52.037 0.010 0.000 0.785 149 A CB -0.061 18.953 19.000 0.023 0.000 1.020 149 A HN 0.443 nan 8.150 nan 0.000 0.489 150 H N 0.540 119.596 119.070 -0.023 0.000 2.387 150 H HA 0.026 4.584 4.556 0.003 0.000 0.299 150 H C 0.191 175.540 175.328 0.034 0.000 1.099 150 H CA 2.347 58.408 56.048 0.022 0.000 1.315 150 H CB 0.013 29.807 29.762 0.053 0.000 1.380 150 H HN 0.437 nan 8.280 nan 0.000 0.513 151 L N 0.404 121.707 121.223 0.134 0.000 2.410 151 L HA 0.480 4.821 4.340 0.003 0.000 0.270 151 L C -1.547 175.383 176.870 0.099 0.000 0.983 151 L CA -0.739 54.163 54.840 0.104 0.000 0.822 151 L CB 2.099 44.262 42.059 0.172 0.000 1.285 151 L HN -0.174 nan 8.230 nan 0.000 0.409 152 V N 6.371 126.333 119.914 0.081 0.000 2.483 152 V HA 0.503 4.625 4.120 0.003 0.000 0.297 152 V C -0.213 175.945 176.094 0.106 0.000 1.027 152 V CA -0.400 61.948 62.300 0.080 0.000 0.855 152 V CB 1.624 33.477 31.823 0.049 0.000 0.995 152 V HN 0.592 nan 8.190 nan 0.000 0.424 153 I N 3.965 124.607 120.570 0.121 0.000 2.339 153 I HA 0.600 4.772 4.170 0.003 0.000 0.290 153 I C 0.808 176.966 176.117 0.068 0.000 0.994 153 I CA -0.213 61.166 61.300 0.132 0.000 1.191 153 I CB 1.730 39.811 38.000 0.134 0.000 1.343 153 I HN 0.714 nan 8.210 nan 0.000 0.458 154 G N 4.497 113.316 108.800 0.031 0.000 2.335 154 G HA2 0.346 4.307 3.960 0.003 0.000 0.314 154 G HA3 0.346 4.307 3.960 0.003 0.000 0.314 154 G C -0.630 174.255 174.900 -0.025 0.000 1.129 154 G CA -0.342 44.739 45.100 -0.032 0.000 0.912 154 G HN 0.679 nan 8.290 nan 0.000 0.443 155 E N 3.353 123.539 120.200 -0.023 0.000 2.014 155 E HA 0.251 4.603 4.350 0.003 0.000 0.275 155 E C -0.024 176.535 176.600 -0.069 0.000 0.997 155 E CA -0.502 55.891 56.400 -0.012 0.000 0.804 155 E CB 0.426 30.149 29.700 0.039 0.000 1.090 155 E HN 0.379 nan 8.360 nan 0.000 0.401 156 I N 4.557 125.075 120.570 -0.087 0.000 2.308 156 I HA 0.118 4.290 4.170 0.003 0.000 0.293 156 I C 0.125 176.157 176.117 -0.142 0.000 1.078 156 I CA -0.482 60.741 61.300 -0.128 0.000 1.292 156 I CB 0.318 38.237 38.000 -0.135 0.000 1.423 156 I HN 0.414 nan 8.210 nan 0.000 0.493 157 N N 6.200 124.780 118.700 -0.199 0.000 2.419 157 N HA 0.215 4.957 4.740 0.003 0.000 0.277 157 N C 0.965 176.341 175.510 -0.223 0.000 1.006 157 N CA -0.546 52.327 53.050 -0.295 0.000 0.923 157 N CB 1.183 39.363 38.487 -0.512 0.000 1.140 157 N HN 0.264 nan 8.380 nan 0.000 0.488 158 R N 1.664 122.053 120.500 -0.185 0.000 2.200 158 R HA -0.053 4.289 4.340 0.003 0.000 0.234 158 R C 0.362 176.591 176.300 -0.120 0.000 1.127 158 R CA 1.090 57.118 56.100 -0.121 0.000 0.989 158 R CB -0.395 29.854 30.300 -0.085 0.000 0.869 158 R HN 0.694 nan 8.270 nan 0.000 0.459 162 Y N 1.324 121.560 120.300 -0.108 0.000 2.452 162 Y HA 0.493 5.045 4.550 0.003 0.000 0.348 162 Y C -0.605 175.177 175.900 -0.197 0.000 0.985 162 Y CA -0.114 57.890 58.100 -0.160 0.000 1.214 162 Y CB 0.672 39.027 38.460 -0.175 0.000 1.136 162 Y HN 0.161 nan 8.280 nan 0.000 0.523 163 V N 6.664 126.293 119.914 -0.474 0.000 2.459 163 V HA 0.252 4.374 4.120 0.003 0.000 0.295 163 V C 0.194 175.994 176.094 -0.490 0.000 1.029 163 V CA -0.978 61.127 62.300 -0.324 0.000 0.874 163 V CB 1.050 32.781 31.823 -0.154 0.000 0.985 163 V HN 0.761 nan 8.190 nan 0.000 0.438 164 H N 2.052 121.006 119.070 -0.194 0.000 2.598 164 H HA 0.575 5.133 4.556 0.003 0.000 0.371 164 H C 0.786 175.954 175.328 -0.266 0.000 1.468 164 H CA 1.147 57.084 56.048 -0.184 0.000 1.454 164 H CB 1.231 30.948 29.762 -0.074 0.000 1.579 164 H HN 1.011 nan 8.280 nan 0.000 0.611 165 G N 0.126 108.833 108.800 -0.154 0.000 2.500 165 G HA2 -0.239 3.723 3.960 0.003 0.000 0.209 165 G HA3 -0.239 3.723 3.960 0.003 0.000 0.209 165 G C -0.655 173.980 174.900 -0.443 0.000 1.283 165 G CA -0.131 44.659 45.100 -0.516 0.000 0.960 165 G HN 0.650 nan 8.290 nan 0.000 0.528 166 D N 0.516 120.540 120.400 -0.626 0.000 2.551 166 D HA 0.422 5.064 4.640 0.003 0.000 0.223 166 D C 0.706 176.898 176.300 -0.180 0.000 1.144 166 D CA -0.020 53.825 54.000 -0.258 0.000 1.025 166 D CB -0.433 40.314 40.800 -0.089 0.000 1.085 166 D HN 0.521 nan 8.370 nan 0.000 0.506 167 N N 2.723 121.349 118.700 -0.125 0.000 2.471 167 N HA 0.190 4.931 4.740 0.003 0.000 0.270 167 N C -1.461 174.130 175.510 0.136 0.000 1.490 167 N CA -0.206 52.833 53.050 -0.019 0.000 0.850 167 N CB 0.120 38.521 38.487 -0.144 0.000 1.411 167 N HN 0.253 nan 8.380 nan 0.000 0.488 168 L N 0.282 121.598 121.223 0.154 0.000 2.323 168 L HA 0.681 5.023 4.340 0.003 0.000 0.265 168 L C -0.730 176.335 176.870 0.325 0.000 1.012 168 L CA -1.062 53.866 54.840 0.148 0.000 0.820 168 L CB 2.599 44.690 42.059 0.053 0.000 1.334 168 L HN -0.012 nan 8.230 nan 0.000 0.427 169 I N -0.059 120.638 120.570 0.213 0.000 2.692 169 I HA 0.291 4.462 4.170 0.003 0.000 0.293 169 I C -0.837 175.315 176.117 0.057 0.000 1.200 169 I CA -0.479 60.943 61.300 0.203 0.000 1.036 169 I CB 2.238 40.287 38.000 0.081 0.000 1.258 169 I HN 0.635 nan 8.210 nan 0.000 0.421 170 H N 6.695 125.681 119.070 -0.140 0.000 2.732 170 H HA 0.169 4.727 4.556 0.003 0.000 0.351 170 H C 0.763 175.912 175.328 -0.298 0.000 1.090 170 H CA 0.682 56.428 56.048 -0.503 0.000 1.431 170 H CB 1.803 31.220 29.762 -0.576 0.000 1.447 170 H HN 0.784 nan 8.280 nan 0.000 0.582 171 I N 3.445 123.613 120.570 -0.669 0.000 2.567 171 I HA -0.259 3.913 4.170 0.003 0.000 0.257 171 I C 2.094 178.091 176.117 -0.201 0.000 1.184 171 I CA 1.312 62.338 61.300 -0.456 0.000 1.451 171 I CB -0.017 37.573 38.000 -0.683 0.000 1.089 171 I HN 0.592 nan 8.210 nan 0.000 0.441 172 S N 0.167 115.892 115.700 0.042 0.000 2.474 172 S HA -0.090 4.382 4.470 0.003 0.000 0.235 172 S C 1.767 176.378 174.600 0.018 0.000 0.997 172 S CA 0.417 58.680 58.200 0.104 0.000 0.949 172 S CB -0.276 63.045 63.200 0.202 0.000 0.766 172 S HN 0.352 nan 8.310 nan 0.000 0.517 173 K N 1.127 121.532 120.400 0.010 0.000 2.486 173 K HA 0.264 4.586 4.320 0.003 0.000 0.194 173 K C 0.330 176.904 176.600 -0.043 0.000 1.033 173 K CA 0.092 56.371 56.287 -0.012 0.000 1.004 173 K CB -0.437 32.074 32.500 0.018 0.000 0.798 173 K HN 0.497 nan 8.250 nan 0.000 0.495 174 L N 2.079 123.257 121.223 -0.074 0.000 2.281 174 L HA 0.108 4.450 4.340 0.003 0.000 0.285 174 L C 1.014 177.806 176.870 -0.129 0.000 1.074 174 L CA -0.372 54.418 54.840 -0.083 0.000 0.817 174 L CB 0.830 42.827 42.059 -0.105 0.000 1.168 174 L HN -0.044 nan 8.230 nan 0.000 0.434 175 D N 2.101 122.409 120.400 -0.154 0.000 2.123 175 D HA -0.064 4.578 4.640 0.003 0.000 0.200 175 D C -0.204 175.674 176.300 -0.704 0.000 0.976 175 D CA 1.737 55.504 54.000 -0.388 0.000 0.831 175 D CB 0.228 40.834 40.800 -0.324 0.000 0.974 175 D HN 0.328 nan 8.370 nan 0.000 0.469 176 Y N -0.659 119.624 120.300 -0.028 0.000 2.512 176 Y HA 0.494 5.045 4.550 0.003 0.000 0.348 176 Y C -0.146 175.744 175.900 -0.017 0.000 0.990 176 Y CA -0.866 57.226 58.100 -0.013 0.000 1.033 176 Y CB 2.017 40.487 38.460 0.016 0.000 1.259 176 Y HN -0.323 nan 8.280 nan 0.000 0.461 177 I N 2.954 123.610 120.570 0.144 0.000 2.406 177 I HA 0.524 4.696 4.170 0.003 0.000 0.290 177 I C -0.726 175.436 176.117 0.075 0.000 0.999 177 I CA -0.711 60.623 61.300 0.056 0.000 1.124 177 I CB 1.360 39.355 38.000 -0.007 0.000 1.289 177 I HN 0.330 nan 8.210 nan 0.000 0.441 181 D N -0.127 120.231 120.400 -0.070 0.000 2.337 181 D HA 0.540 5.181 4.640 0.003 0.000 0.238 181 D C -1.584 174.705 176.300 -0.019 0.000 1.331 181 D CA 0.248 54.182 54.000 -0.110 0.000 0.967 181 D CB 0.535 41.313 40.800 -0.037 0.000 1.382 181 D HN 1.013 nan 8.370 nan 0.000 0.549 182 Y N 0.252 120.523 120.300 -0.049 0.000 2.592 182 Y HA 0.681 5.233 4.550 0.003 0.000 0.334 182 Y C -3.090 172.767 175.900 -0.071 0.000 1.136 182 Y CA -2.391 55.674 58.100 -0.058 0.000 1.042 182 Y CB 0.594 39.008 38.460 -0.077 0.000 1.325 182 Y HN -0.067 nan 8.280 nan 0.000 0.457 183 P HA 0.206 nan 4.420 nan 0.000 0.271 183 P C 0.163 177.552 177.300 0.148 0.000 1.220 183 P CA 0.074 63.240 63.100 0.110 0.000 0.768 183 P CB 1.296 33.061 31.700 0.108 0.000 0.848 184 I N 0.807 121.390 120.570 0.021 0.000 3.138 184 I HA 0.190 4.362 4.170 0.003 0.000 0.288 184 I C 0.033 176.164 176.117 0.023 0.000 1.148 184 I CA -0.736 60.537 61.300 -0.045 0.000 1.315 184 I CB -0.141 37.719 38.000 -0.233 0.000 1.426 184 I HN 0.145 nan 8.210 nan 0.000 0.615 185 Y N 2.677 123.056 120.300 0.131 0.000 2.620 185 Y HA 0.192 4.744 4.550 0.004 0.000 0.330 185 Y C 1.042 177.084 175.900 0.237 0.000 1.186 185 Y CA -0.003 58.175 58.100 0.130 0.000 1.467 185 Y CB 0.206 38.724 38.460 0.097 0.000 1.262 185 Y HN 0.690 nan 8.280 nan 0.000 0.550 186 S N 3.299 119.215 115.700 0.361 0.000 2.648 186 S HA 0.868 5.340 4.470 0.003 0.000 0.305 186 S C -1.087 173.584 174.600 0.119 0.000 1.094 186 S CA -1.091 57.275 58.200 0.276 0.000 0.983 186 S CB 1.720 65.043 63.200 0.205 0.000 1.101 186 S HN 0.531 nan 8.310 nan 0.000 0.514 187 L N 1.280 122.538 121.223 0.058 0.000 2.365 187 L HA 0.740 5.082 4.340 0.003 0.000 0.273 187 L C 0.177 177.040 176.870 -0.012 0.000 1.000 187 L CA -1.008 53.837 54.840 0.009 0.000 0.819 187 L CB 1.913 43.984 42.059 0.020 0.000 1.284 187 L HN 0.978 nan 8.230 nan 0.000 0.418 188 A N 3.268 126.078 122.820 -0.017 0.000 2.316 188 A HA 0.467 4.789 4.320 0.003 0.000 0.284 188 A C -0.300 177.272 177.584 -0.019 0.000 1.115 188 A CA -0.483 51.542 52.037 -0.020 0.000 0.812 188 A CB 0.433 19.422 19.000 -0.018 0.000 1.064 188 A HN 0.699 nan 8.150 nan 0.000 0.489 189 K N 2.155 122.542 120.400 -0.022 0.000 2.298 189 K HA 0.358 4.680 4.320 0.003 0.000 0.280 189 K C -2.068 174.523 176.600 -0.015 0.000 1.032 189 K CA -1.024 55.252 56.287 -0.018 0.000 0.958 189 K CB 0.393 32.878 32.500 -0.026 0.000 0.978 189 K HN 0.607 nan 8.250 nan 0.000 0.472 190 P HA 0.150 nan 4.420 nan 0.000 0.278 190 P C -0.962 176.333 177.300 -0.007 0.000 1.258 190 P CA -0.632 62.464 63.100 -0.006 0.000 0.811 190 P CB 0.522 32.222 31.700 0.001 0.000 1.063 191 K N 1.428 121.825 120.400 -0.005 0.000 2.401 191 K HA 0.218 4.540 4.320 0.003 0.000 0.278 191 K C 0.296 176.897 176.600 0.001 0.000 1.018 191 K CA -0.152 56.133 56.287 -0.004 0.000 0.981 191 K CB -0.728 31.771 32.500 -0.002 0.000 0.933 191 K HN 0.496 nan 8.250 nan 0.000 0.477 192 I N 3.008 123.578 120.570 -0.000 0.000 2.304 192 I HA 0.336 4.508 4.170 0.003 0.000 0.291 192 I C 1.198 177.324 176.117 0.015 0.000 1.018 192 I CA -0.630 60.675 61.300 0.009 0.000 1.260 192 I CB 1.508 39.510 38.000 0.004 0.000 1.390 192 I HN 0.814 nan 8.210 nan 0.000 0.475 193 G N 3.942 112.754 108.800 0.019 0.000 2.543 193 G HA2 0.166 4.128 3.960 0.003 0.000 0.290 193 G HA3 0.166 4.128 3.960 0.003 0.000 0.290 193 G C 0.750 175.664 174.900 0.023 0.000 1.310 193 G CA -0.332 44.779 45.100 0.019 0.000 1.025 193 G HN 0.809 nan 8.290 nan 0.000 0.502 194 E N -1.245 118.965 120.200 0.016 0.000 2.208 194 E HA -0.111 4.241 4.350 0.003 0.000 0.193 194 E C 2.025 178.615 176.600 -0.018 0.000 0.988 194 E CA 0.876 57.280 56.400 0.007 0.000 0.828 194 E CB -0.069 29.631 29.700 -0.000 0.000 0.763 194 E HN 0.149 nan 8.360 nan 0.000 0.478 195 V N 1.425 121.327 119.914 -0.020 0.000 2.261 195 V HA -0.259 3.863 4.120 0.003 0.000 0.246 195 V C 2.036 178.115 176.094 -0.024 0.000 1.047 195 V CA 2.407 64.680 62.300 -0.044 0.000 1.015 195 V CB -0.539 31.277 31.823 -0.012 0.000 0.642 195 V HN 0.263 nan 8.190 nan 0.000 0.446 196 E N -0.236 119.969 120.200 0.010 0.000 2.110 196 E HA -0.212 4.139 4.350 0.003 0.000 0.193 196 E C 2.207 178.843 176.600 0.060 0.000 0.988 196 E CA 1.264 57.682 56.400 0.030 0.000 0.804 196 E CB -0.220 29.501 29.700 0.036 0.000 0.745 196 E HN 0.668 nan 8.360 nan 0.000 0.458 197 E N 0.198 120.445 120.200 0.078 0.000 2.051 197 E HA -0.216 4.136 4.350 0.003 0.000 0.192 197 E C 1.999 178.634 176.600 0.059 0.000 0.991 197 E CA 1.030 57.533 56.400 0.172 0.000 0.799 197 E CB -0.099 29.704 29.700 0.171 0.000 0.748 197 E HN 0.260 nan 8.360 nan 0.000 0.449 198 A N 1.057 123.854 122.820 -0.038 0.000 1.908 198 A HA -0.188 4.134 4.320 0.003 0.000 0.218 198 A C 2.146 179.661 177.584 -0.115 0.000 1.181 198 A CA 1.461 53.424 52.037 -0.122 0.000 0.627 198 A CB -0.660 18.248 19.000 -0.154 0.000 0.818 198 A HN 0.315 nan 8.150 nan 0.000 0.445 199 I N -0.300 120.233 120.570 -0.061 0.000 2.179 199 I HA -0.207 3.965 4.170 0.003 0.000 0.242 199 I C 2.730 178.833 176.117 -0.022 0.000 1.088 199 I CA 1.196 62.475 61.300 -0.035 0.000 1.357 199 I CB -0.700 37.298 38.000 -0.004 0.000 1.051 199 I HN 0.386 nan 8.210 nan 0.000 0.409 200 G N 0.566 109.386 108.800 0.034 0.000 2.440 200 G HA2 -0.297 3.665 3.960 0.003 0.000 0.218 200 G HA3 -0.297 3.665 3.960 0.003 0.000 0.218 200 G C 1.781 176.697 174.900 0.026 0.000 1.154 200 G CA 0.860 46.032 45.100 0.119 0.000 0.767 200 G HN 0.300 nan 8.290 nan 0.000 0.552 201 R N 0.259 120.598 120.500 -0.269 0.000 2.081 201 R HA -0.072 4.269 4.340 0.003 0.000 0.235 201 R C 2.337 178.473 176.300 -0.273 0.000 1.131 201 R CA 1.480 57.221 56.100 -0.599 0.000 0.960 201 R CB -0.256 29.563 30.300 -0.801 0.000 0.856 201 R HN 0.241 nan 8.270 nan 0.000 0.436 202 N N 0.338 118.930 118.700 -0.180 0.000 2.142 202 N HA -0.146 4.596 4.740 0.003 0.000 0.186 202 N C 1.826 177.276 175.510 -0.100 0.000 1.023 202 N CA 1.437 54.416 53.050 -0.117 0.000 0.852 202 N CB -0.632 37.807 38.487 -0.080 0.000 0.998 202 N HN 0.287 nan 8.380 nan 0.000 0.424 203 C N 0.962 120.218 119.300 -0.074 0.000 2.413 203 C HA -0.026 4.436 4.460 0.003 0.000 0.276 203 C C 2.875 177.826 174.990 -0.065 0.000 1.236 203 C CA 0.725 59.703 59.018 -0.066 0.000 1.735 203 C CB -1.265 26.462 27.740 -0.023 0.000 2.031 203 C HN 0.487 nan 8.230 nan 0.000 0.474 204 A N 0.049 122.850 122.820 -0.032 0.000 1.940 204 A HA -0.259 4.063 4.320 0.003 0.000 0.219 204 A C 2.031 179.589 177.584 -0.044 0.000 1.176 204 A CA 1.980 54.012 52.037 -0.008 0.000 0.631 204 A CB -0.696 18.341 19.000 0.062 0.000 0.814 204 A HN 0.723 nan 8.150 nan 0.000 0.446 205 E N -0.520 119.635 120.200 -0.076 0.000 2.209 205 E HA -0.139 4.213 4.350 0.003 0.000 0.196 205 E C 1.439 177.984 176.600 -0.091 0.000 0.993 205 E CA 0.958 57.311 56.400 -0.078 0.000 0.819 205 E CB -0.148 29.498 29.700 -0.089 0.000 0.745 205 E HN 0.673 nan 8.360 nan 0.000 0.477 206 L N 0.440 121.584 121.223 -0.132 0.000 2.592 206 L HA 0.209 4.551 4.340 0.003 0.000 0.227 206 L C 0.315 177.106 176.870 -0.131 0.000 1.127 206 L CA -0.161 54.562 54.840 -0.194 0.000 0.884 206 L CB 0.426 42.259 42.059 -0.376 0.000 1.065 206 L HN 0.039 nan 8.230 nan 0.000 0.457 207 I N 0.336 120.858 120.570 -0.080 0.000 2.307 207 I HA 0.155 4.327 4.170 0.003 0.000 0.289 207 I C 0.050 176.150 176.117 -0.029 0.000 1.021 207 I CA -0.226 61.045 61.300 -0.047 0.000 1.224 207 I CB 1.261 39.242 38.000 -0.031 0.000 1.376 207 I HN 0.087 nan 8.210 nan 0.000 0.470 208 E N 4.424 124.611 120.200 -0.021 0.000 2.254 208 E HA 0.243 4.595 4.350 0.003 0.000 0.261 208 E C -0.898 175.699 176.600 -0.005 0.000 1.051 208 E CA -0.940 55.453 56.400 -0.011 0.000 0.902 208 E CB 1.014 30.710 29.700 -0.007 0.000 1.168 208 E HN 0.386 nan 8.360 nan 0.000 0.423 209 D N 0.259 120.658 120.400 -0.002 0.000 2.488 209 D HA 0.125 4.767 4.640 0.003 0.000 0.238 209 D C 0.991 177.291 176.300 0.001 0.000 1.138 209 D CA 1.398 55.398 54.000 -0.001 0.000 0.873 209 D CB 0.909 41.709 40.800 0.001 0.000 1.183 209 D HN 0.739 nan 8.370 nan 0.000 0.458 210 G N 0.923 109.724 108.800 0.002 0.000 2.176 210 G HA2 -0.197 3.765 3.960 0.003 0.000 0.253 210 G HA3 -0.197 3.765 3.960 0.003 0.000 0.253 210 G C 0.529 175.434 174.900 0.008 0.000 0.979 210 G CA 0.302 45.406 45.100 0.006 0.000 0.641 210 G HN 0.860 nan 8.290 nan 0.000 0.530 211 A N 0.124 122.947 122.820 0.005 0.000 2.445 211 A HA 0.614 4.936 4.320 0.003 0.000 0.242 211 A C 0.729 178.323 177.584 0.016 0.000 1.075 211 A CA 1.319 53.361 52.037 0.009 0.000 0.777 211 A CB 0.310 19.311 19.000 0.001 0.000 1.013 211 A HN 0.868 nan 8.150 nan 0.000 0.493 212 T N 2.999 117.570 114.554 0.028 0.000 2.767 212 T HA 0.532 4.883 4.350 0.003 0.000 0.284 212 T C -0.163 174.567 174.700 0.051 0.000 0.973 212 T CA -0.104 62.025 62.100 0.048 0.000 0.996 212 T CB 0.349 69.257 68.868 0.066 0.000 0.927 212 T HN 0.429 nan 8.240 nan 0.000 0.456 213 L N 2.975 124.224 121.223 0.044 0.000 2.331 213 L HA 0.600 4.942 4.340 0.003 0.000 0.275 213 L C 0.165 177.052 176.870 0.028 0.000 1.022 213 L CA -0.950 53.905 54.840 0.025 0.000 0.812 213 L CB 1.455 43.512 42.059 -0.004 0.000 1.257 213 L HN 0.431 nan 8.230 nan 0.000 0.435 214 Q N 5.257 125.048 119.800 -0.015 0.000 2.330 214 Q HA 0.734 5.076 4.340 0.003 0.000 0.269 214 Q C -1.654 174.271 176.000 -0.125 0.000 1.022 214 Q CA -0.556 55.165 55.803 -0.137 0.000 0.796 214 Q CB 2.475 30.976 28.738 -0.395 0.000 1.271 214 Q HN 0.736 nan 8.270 nan 0.000 0.450 215 L N -0.010 121.149 121.223 -0.107 0.000 2.838 215 L HA 0.928 5.270 4.340 0.003 0.000 0.266 215 L C -0.449 176.399 176.870 -0.037 0.000 1.040 215 L CA -0.913 53.892 54.840 -0.058 0.000 0.906 215 L CB 1.237 43.283 42.059 -0.021 0.000 1.501 215 L HN 0.592 nan 8.230 nan 0.000 0.407 216 G N 0.211 109.010 108.800 -0.003 0.000 2.849 216 G HA2 0.706 4.668 3.960 0.003 0.000 0.174 216 G HA3 0.706 4.668 3.960 0.003 0.000 0.174 216 G C -0.415 174.506 174.900 0.034 0.000 1.370 216 G CA -0.435 44.678 45.100 0.022 0.000 1.040 216 G HN 0.915 nan 8.290 nan 0.000 0.582 217 I N -3.296 117.307 120.570 0.055 0.000 2.910 217 I HA 0.900 5.072 4.170 0.003 0.000 0.310 217 I C 0.320 176.469 176.117 0.054 0.000 1.043 217 I CA -0.611 60.721 61.300 0.054 0.000 1.053 217 I CB 1.910 39.952 38.000 0.070 0.000 1.242 217 I HN 1.298 nan 8.210 nan 0.000 0.452 218 G N 1.445 110.269 108.800 0.040 0.000 2.479 218 G HA2 0.209 4.170 3.960 0.003 0.000 0.686 218 G HA3 0.209 4.170 3.960 0.003 0.000 0.686 218 G C 0.146 175.061 174.900 0.026 0.000 1.295 218 G CA -0.153 44.968 45.100 0.035 0.000 0.922 218 G HN 1.285 nan 8.290 nan 0.000 0.582 219 A N -0.523 122.312 122.820 0.024 0.000 1.933 219 A HA 0.124 4.446 4.320 0.003 0.000 0.218 219 A C 2.504 180.104 177.584 0.027 0.000 1.175 219 A CA 2.293 54.342 52.037 0.020 0.000 0.628 219 A CB -0.393 18.619 19.000 0.020 0.000 0.814 219 A HN 0.936 nan 8.150 nan 0.000 0.444 220 I N 0.193 120.782 120.570 0.032 0.000 2.133 220 I HA -0.129 4.043 4.170 0.003 0.000 0.238 220 I C -0.387 175.752 176.117 0.037 0.000 1.074 220 I CA 1.351 62.673 61.300 0.037 0.000 1.342 220 I CB -0.901 37.120 38.000 0.036 0.000 1.053 220 I HN 0.235 nan 8.210 nan 0.000 0.404 221 P HA -0.142 nan 4.420 nan 0.000 0.217 221 P C 0.788 178.098 177.300 0.017 0.000 1.150 221 P CA 1.560 64.675 63.100 0.024 0.000 0.832 221 P CB -0.130 31.583 31.700 0.022 0.000 0.787 222 D N 0.221 120.628 120.400 0.011 0.000 2.117 222 D HA -0.118 4.524 4.640 0.003 0.000 0.197 222 D C 2.139 178.430 176.300 -0.016 0.000 0.987 222 D CA 1.678 55.672 54.000 -0.009 0.000 0.829 222 D CB -0.818 39.974 40.800 -0.014 0.000 0.961 222 D HN 0.097 nan 8.370 nan 0.000 0.460 223 A N 0.932 123.762 122.820 0.017 0.000 1.930 223 A HA -0.012 4.310 4.320 0.003 0.000 0.217 223 A C 2.306 179.969 177.584 0.132 0.000 1.175 223 A CA 2.083 54.153 52.037 0.054 0.000 0.627 223 A CB -0.678 18.390 19.000 0.113 0.000 0.815 223 A HN 0.229 nan 8.150 nan 0.000 0.443 224 A N -0.132 122.754 122.820 0.111 0.000 1.883 224 A HA -0.080 4.241 4.320 0.003 0.000 0.217 224 A C 2.149 179.784 177.584 0.085 0.000 1.186 224 A CA 1.585 53.696 52.037 0.124 0.000 0.624 224 A CB -0.636 18.399 19.000 0.058 0.000 0.822 224 A HN 0.472 nan 8.150 nan 0.000 0.444 225 L N -0.604 120.628 121.223 0.015 0.000 2.141 225 L HA -0.124 4.218 4.340 0.003 0.000 0.209 225 L C 2.427 179.254 176.870 -0.071 0.000 1.094 225 L CA 0.673 55.498 54.840 -0.024 0.000 0.763 225 L CB -0.416 41.618 42.059 -0.040 0.000 0.908 225 L HN 0.365 nan 8.230 nan 0.000 0.437 226 L N -1.318 119.819 121.223 -0.143 0.000 2.191 226 L HA -0.187 4.155 4.340 0.003 0.000 0.212 226 L C 1.685 178.298 176.870 -0.428 0.000 1.103 226 L CA 1.169 55.822 54.840 -0.312 0.000 0.769 226 L CB -0.269 41.522 42.059 -0.447 0.000 0.908 226 L HN 0.226 nan 8.230 nan 0.000 0.438 227 F N -0.802 119.130 119.950 -0.030 0.000 2.692 227 F HA 0.115 4.643 4.527 0.003 0.000 0.303 227 F C 1.455 177.237 175.800 -0.030 0.000 1.114 227 F CA 0.253 58.236 58.000 -0.029 0.000 1.361 227 F CB -0.102 38.880 39.000 -0.030 0.000 1.063 227 F HN -0.058 nan 8.300 nan 0.000 0.550 228 L N -0.494 120.768 121.223 0.065 0.000 2.741 228 L HA 0.135 4.477 4.340 0.003 0.000 0.237 228 L C 1.613 178.483 176.870 0.002 0.000 1.178 228 L CA 0.117 54.977 54.840 0.033 0.000 0.973 228 L CB -0.195 41.870 42.059 0.010 0.000 1.255 228 L HN 0.035 nan 8.230 nan 0.000 0.498 229 K N 0.587 120.981 120.400 -0.011 0.000 2.283 229 K HA -0.123 4.198 4.320 0.003 0.000 0.202 229 K C 1.179 177.774 176.600 -0.008 0.000 1.048 229 K CA 1.219 57.491 56.287 -0.025 0.000 0.948 229 K CB 0.003 32.477 32.500 -0.044 0.000 0.742 229 K HN 0.365 nan 8.250 nan 0.000 0.458 230 D N 0.327 120.732 120.400 0.009 0.000 2.339 230 D HA -0.024 4.618 4.640 0.003 0.000 0.217 230 D C 0.174 176.478 176.300 0.007 0.000 1.050 230 D CA 0.177 54.183 54.000 0.010 0.000 0.856 230 D CB 0.216 41.029 40.800 0.021 0.000 0.922 230 D HN -0.163 nan 8.370 nan 0.000 0.518 231 K N 0.792 121.194 120.400 0.004 0.000 2.098 231 K HA 0.328 4.650 4.320 0.003 0.000 0.257 231 K C 0.354 176.952 176.600 -0.004 0.000 0.999 231 K CA -0.491 55.797 56.287 0.001 0.000 0.924 231 K CB 1.291 33.791 32.500 -0.000 0.000 1.028 231 K HN -0.078 nan 8.250 nan 0.000 0.466 232 K N 1.633 122.032 120.400 -0.003 0.000 2.324 232 K HA 0.161 4.483 4.320 0.003 0.000 0.253 232 K C -0.758 175.840 176.600 -0.002 0.000 0.932 232 K CA -0.538 55.748 56.287 -0.003 0.000 0.799 232 K CB 1.099 33.599 32.500 -0.000 0.000 1.154 232 K HN 0.539 nan 8.250 nan 0.000 0.425 233 D N 1.812 122.210 120.400 -0.002 0.000 2.704 233 D HA -0.216 4.425 4.640 0.003 0.000 0.232 233 D C -0.077 176.223 176.300 0.000 0.000 1.183 233 D CA 0.815 54.815 54.000 0.000 0.000 0.647 233 D CB -0.883 39.920 40.800 0.004 0.000 1.013 233 D HN 0.373 nan 8.370 nan 0.000 0.415 234 L N -0.242 120.978 121.223 -0.006 0.000 2.452 234 L HA 0.472 4.814 4.340 0.003 0.000 0.267 234 L C 1.592 178.459 176.870 -0.005 0.000 1.188 234 L CA 0.084 54.921 54.840 -0.006 0.000 0.821 234 L CB 0.844 42.894 42.059 -0.016 0.000 1.102 234 L HN 0.122 nan 8.230 nan 0.000 0.470 235 G N 1.678 110.482 108.800 0.006 0.000 2.630 235 G HA2 0.677 4.639 3.960 0.003 0.000 0.296 235 G HA3 0.677 4.639 3.960 0.003 0.000 0.296 235 G C -1.134 173.777 174.900 0.019 0.000 1.285 235 G CA -0.502 44.609 45.100 0.018 0.000 0.958 235 G HN 0.275 nan 8.290 nan 0.000 0.479 236 I N 0.798 121.384 120.570 0.027 0.000 2.418 236 I HA 0.341 4.513 4.170 0.003 0.000 0.287 236 I C -1.118 175.087 176.117 0.147 0.000 1.008 236 I CA -0.631 60.689 61.300 0.032 0.000 1.104 236 I CB 1.508 39.446 38.000 -0.102 0.000 1.264 236 I HN 0.719 nan 8.210 nan 0.000 0.438 237 H N 3.766 122.889 119.070 0.089 0.000 3.108 237 H HA 0.486 5.044 4.556 0.003 0.000 0.301 237 H C -1.110 174.317 175.328 0.164 0.000 1.139 237 H CA -0.007 56.131 56.048 0.150 0.000 1.552 237 H CB 1.112 30.965 29.762 0.151 0.000 1.663 237 H HN 0.620 nan 8.280 nan 0.000 0.517 238 T N 2.534 117.142 114.554 0.090 0.000 2.883 238 T HA 0.203 4.555 4.350 0.003 0.000 0.301 238 T C -0.423 174.284 174.700 0.012 0.000 1.158 238 T CA -0.757 61.337 62.100 -0.011 0.000 1.007 238 T CB 1.772 70.650 68.868 0.017 0.000 1.186 238 T HN 0.739 nan 8.240 nan 0.000 0.499 242 S N -0.642 115.218 115.700 0.265 0.000 3.287 242 S HA 0.329 4.801 4.470 0.003 0.000 0.324 242 S C -0.257 174.416 174.600 0.122 0.000 1.205 242 S CA 0.262 58.522 58.200 0.101 0.000 1.020 242 S CB 0.882 64.102 63.200 0.033 0.000 1.398 242 S HN 0.773 nan 8.310 nan 0.000 0.679 243 D N 0.846 121.253 120.400 0.011 0.000 2.117 243 D HA 0.056 4.698 4.640 0.003 0.000 0.197 243 D C 1.827 178.098 176.300 -0.048 0.000 0.987 243 D CA 1.574 55.551 54.000 -0.037 0.000 0.829 243 D CB -0.492 40.272 40.800 -0.059 0.000 0.961 243 D HN 0.531 nan 8.370 nan 0.000 0.460 244 G N 0.245 109.028 108.800 -0.028 0.000 2.442 244 G HA2 -0.230 3.732 3.960 0.003 0.000 0.219 244 G HA3 -0.230 3.732 3.960 0.003 0.000 0.219 244 G C 1.744 176.602 174.900 -0.069 0.000 1.141 244 G CA 0.562 45.634 45.100 -0.048 0.000 0.763 244 G HN 0.205 nan 8.290 nan 0.000 0.554 245 V N 0.347 120.232 119.914 -0.048 0.000 2.307 245 V HA -0.142 3.979 4.120 0.003 0.000 0.245 245 V C 3.041 179.010 176.094 -0.208 0.000 1.045 245 V CA 1.416 63.639 62.300 -0.129 0.000 1.024 245 V CB -0.191 31.522 31.823 -0.183 0.000 0.651 245 V HN 0.245 nan 8.190 nan 0.000 0.449 246 V N 0.092 119.883 119.914 -0.205 0.000 2.392 246 V HA -0.304 3.818 4.120 0.003 0.000 0.249 246 V C 2.432 178.307 176.094 -0.365 0.000 1.059 246 V CA 2.328 64.378 62.300 -0.416 0.000 1.051 246 V CB -0.622 30.893 31.823 -0.513 0.000 0.658 246 V HN 0.703 nan 8.190 nan 0.000 0.455 247 E N 0.052 120.116 120.200 -0.226 0.000 2.077 247 E HA -0.210 4.142 4.350 0.003 0.000 0.193 247 E C 2.166 178.680 176.600 -0.143 0.000 0.989 247 E CA 1.259 57.559 56.400 -0.168 0.000 0.800 247 E CB -0.100 29.527 29.700 -0.122 0.000 0.746 247 E HN 0.582 nan 8.360 nan 0.000 0.452 248 L N 0.270 121.411 121.223 -0.137 0.000 2.291 248 L HA -0.092 4.250 4.340 0.003 0.000 0.214 248 L C 2.318 179.125 176.870 -0.105 0.000 1.120 248 L CA 0.109 54.884 54.840 -0.107 0.000 0.799 248 L CB 0.072 42.074 42.059 -0.094 0.000 0.925 248 L HN 0.093 nan 8.230 nan 0.000 0.446 249 V N -0.217 119.610 119.914 -0.145 0.000 2.323 249 V HA -0.241 3.881 4.120 0.003 0.000 0.244 249 V C 2.511 178.567 176.094 -0.063 0.000 1.041 249 V CA 1.635 63.877 62.300 -0.097 0.000 1.025 249 V CB -0.506 31.261 31.823 -0.095 0.000 0.656 249 V HN 0.402 nan 8.190 nan 0.000 0.451 250 R N 0.953 121.385 120.500 -0.113 0.000 2.120 250 R HA -0.119 4.223 4.340 0.003 0.000 0.234 250 R C 2.248 178.527 176.300 -0.036 0.000 1.123 250 R CA 1.636 57.701 56.100 -0.058 0.000 0.975 250 R CB -0.408 29.835 30.300 -0.095 0.000 0.866 250 R HN 0.678 nan 8.270 nan 0.000 0.446 251 S N -1.172 114.496 115.700 -0.052 0.000 2.593 251 S HA 0.158 4.629 4.470 0.003 0.000 0.217 251 S C 1.319 175.903 174.600 -0.026 0.000 0.966 251 S CA 0.257 58.435 58.200 -0.037 0.000 0.914 251 S CB 0.840 64.011 63.200 -0.048 0.000 0.776 251 S HN 0.496 nan 8.310 nan 0.000 0.523 252 G N 0.358 109.145 108.800 -0.022 0.000 2.176 252 G HA2 -0.294 3.668 3.960 0.003 0.000 0.253 252 G HA3 -0.294 3.668 3.960 0.003 0.000 0.253 252 G C 0.661 175.551 174.900 -0.016 0.000 0.979 252 G CA 0.247 45.340 45.100 -0.012 0.000 0.641 252 G HN 0.534 nan 8.290 nan 0.000 0.530 253 V N 0.488 120.385 119.914 -0.027 0.000 2.346 253 V HA 0.217 4.339 4.120 0.003 0.000 0.244 253 V C 1.687 177.764 176.094 -0.027 0.000 1.037 253 V CA 1.618 63.902 62.300 -0.026 0.000 1.029 253 V CB -0.069 31.735 31.823 -0.032 0.000 0.663 253 V HN 0.441 nan 8.190 nan 0.000 0.454 254 I N 1.640 122.185 120.570 -0.040 0.000 2.281 254 I HA 0.119 4.291 4.170 0.003 0.000 0.293 254 I C 1.286 177.387 176.117 -0.026 0.000 1.085 254 I CA 0.200 61.473 61.300 -0.044 0.000 1.257 254 I CB 1.156 39.106 38.000 -0.084 0.000 1.430 254 I HN 0.295 nan 8.210 nan 0.000 0.489 255 T N 0.231 114.779 114.554 -0.009 0.000 2.990 255 T HA 0.169 4.520 4.350 0.003 0.000 0.249 255 T C 1.536 176.245 174.700 0.015 0.000 1.039 255 T CA 0.453 62.556 62.100 0.006 0.000 1.036 255 T CB 0.601 69.474 68.868 0.008 0.000 0.994 255 T HN 0.745 nan 8.240 nan 0.000 0.489 256 G N 1.970 110.780 108.800 0.015 0.000 2.166 256 G HA2 -0.335 3.627 3.960 0.003 0.000 0.260 256 G HA3 -0.335 3.627 3.960 0.003 0.000 0.260 256 G C 0.824 175.745 174.900 0.035 0.000 0.986 256 G CA 0.758 45.878 45.100 0.034 0.000 0.683 256 G HN 0.563 nan 8.290 nan 0.000 0.527 257 K N -0.500 119.914 120.400 0.024 0.000 2.296 257 K HA 0.052 4.374 4.320 0.003 0.000 0.200 257 K C 1.747 178.359 176.600 0.019 0.000 1.048 257 K CA 0.773 57.072 56.287 0.021 0.000 0.966 257 K CB -0.041 32.469 32.500 0.015 0.000 0.754 257 K HN 0.162 nan 8.250 nan 0.000 0.466 258 K N 1.116 121.527 120.400 0.019 0.000 2.397 258 K HA 0.117 4.439 4.320 0.003 0.000 0.202 258 K C -0.160 176.452 176.600 0.019 0.000 1.022 258 K CA 0.104 56.400 56.287 0.015 0.000 1.141 258 K CB 0.573 33.080 32.500 0.012 0.000 0.857 258 K HN 0.052 nan 8.250 nan 0.000 0.514 259 K N 1.016 121.434 120.400 0.029 0.000 2.270 259 K HA 0.050 4.371 4.320 0.003 0.000 0.276 259 K C 1.170 177.783 176.600 0.021 0.000 1.023 259 K CA 0.140 56.450 56.287 0.037 0.000 0.955 259 K CB 0.859 33.400 32.500 0.069 0.000 0.975 259 K HN 0.036 nan 8.250 nan 0.000 0.471 260 T N -0.476 114.082 114.554 0.007 0.000 3.060 260 T HA 0.151 4.503 4.350 0.003 0.000 0.249 260 T C 0.114 174.791 174.700 -0.038 0.000 1.079 260 T CA -0.231 61.860 62.100 -0.015 0.000 1.013 260 T CB 0.080 68.935 68.868 -0.021 0.000 0.975 260 T HN 0.246 nan 8.240 nan 0.000 0.518 261 L N 2.037 123.245 121.223 -0.025 0.000 2.408 261 L HA 0.463 4.804 4.340 0.003 0.000 0.268 261 L C -0.782 176.099 176.870 0.018 0.000 0.986 261 L CA -0.436 54.352 54.840 -0.087 0.000 0.820 261 L CB 1.055 43.072 42.059 -0.070 0.000 1.303 261 L HN 0.287 nan 8.230 nan 0.000 0.411 262 H N 2.426 121.554 119.070 0.097 0.000 2.592 262 H HA -0.115 4.443 4.556 0.003 0.000 0.323 262 H C -2.240 173.145 175.328 0.096 0.000 1.117 262 H CA 0.520 56.639 56.048 0.118 0.000 1.120 262 H CB -1.435 28.433 29.762 0.178 0.000 1.561 262 H HN 0.419 nan 8.280 nan 0.000 0.409 263 P HA 0.140 nan 4.420 nan 0.000 0.268 263 P C 1.267 178.622 177.300 0.092 0.000 1.205 263 P CA 1.338 64.490 63.100 0.087 0.000 0.771 263 P CB 0.842 32.570 31.700 0.047 0.000 0.858 264 G N 1.162 110.007 108.800 0.074 0.000 2.189 264 G HA2 -0.216 3.746 3.960 0.003 0.000 0.267 264 G HA3 -0.216 3.746 3.960 0.003 0.000 0.267 264 G C 0.237 175.179 174.900 0.070 0.000 0.975 264 G CA 0.325 45.461 45.100 0.060 0.000 0.644 264 G HN 0.576 nan 8.290 nan 0.000 0.537 268 A N 2.631 125.529 122.820 0.130 0.000 2.588 268 A HA 0.892 5.214 4.320 0.003 0.000 0.290 268 A C 0.123 177.766 177.584 0.098 0.000 1.136 268 A CA 0.396 52.487 52.037 0.089 0.000 0.681 268 A CB 2.021 21.064 19.000 0.071 0.000 1.282 268 A HN 0.854 nan 8.150 nan 0.000 0.421 269 T N -1.091 113.526 114.554 0.105 0.000 2.955 269 T HA 0.496 4.848 4.350 0.003 0.000 0.251 269 T C -0.268 174.599 174.700 0.279 0.000 1.002 269 T CA 1.230 63.436 62.100 0.177 0.000 0.970 269 T CB -0.382 68.589 68.868 0.171 0.000 1.091 269 T HN 1.183 nan 8.240 nan 0.000 0.495 270 F N 0.162 120.166 119.950 0.091 0.000 2.686 270 F HA 0.781 5.310 4.527 0.003 0.000 0.311 270 F C -2.008 173.786 175.800 -0.010 0.000 1.128 270 F CA -1.550 56.498 58.000 0.079 0.000 0.946 270 F CB 0.979 40.107 39.000 0.214 0.000 1.336 270 F HN -0.137 nan 8.300 nan 0.000 0.457 274 S N -0.483 115.016 115.700 -0.335 0.000 2.655 274 S HA 0.400 4.872 4.470 0.003 0.000 0.265 274 S C 1.091 175.440 174.600 -0.418 0.000 1.240 274 S CA 0.743 58.790 58.200 -0.255 0.000 0.986 274 S CB 1.750 64.874 63.200 -0.127 0.000 0.985 274 S HN 0.596 nan 8.310 nan 0.000 0.562 275 E N 0.610 120.737 120.200 -0.122 0.000 2.160 275 E HA -0.156 4.196 4.350 0.003 0.000 0.195 275 E C 1.406 178.024 176.600 0.030 0.000 0.991 275 E CA 1.611 58.034 56.400 0.038 0.000 0.810 275 E CB -0.547 29.211 29.700 0.097 0.000 0.742 275 E HN 0.816 nan 8.360 nan 0.000 0.466 276 D N -1.030 119.360 120.400 -0.017 0.000 2.117 276 D HA -0.120 4.521 4.640 0.003 0.000 0.197 276 D C 1.853 178.208 176.300 0.091 0.000 0.987 276 D CA 1.188 55.221 54.000 0.055 0.000 0.829 276 D CB -0.054 40.753 40.800 0.011 0.000 0.961 276 D HN 0.100 nan 8.370 nan 0.000 0.460 277 V N 0.143 120.013 119.914 -0.072 0.000 2.343 277 V HA -0.261 3.861 4.120 0.003 0.000 0.247 277 V C 2.051 178.246 176.094 0.167 0.000 1.051 277 V CA 1.540 63.839 62.300 -0.001 0.000 1.036 277 V CB -0.756 30.963 31.823 -0.173 0.000 0.654 277 V HN 0.268 nan 8.190 nan 0.000 0.451 278 Y N -0.496 119.903 120.300 0.166 0.000 2.293 278 Y HA -0.170 4.382 4.550 0.003 0.000 0.291 278 Y C 2.545 178.542 175.900 0.161 0.000 1.137 278 Y CA 1.293 59.474 58.100 0.134 0.000 1.202 278 Y CB -1.134 37.386 38.460 0.099 0.000 0.990 278 Y HN 0.423 nan 8.280 nan 0.000 0.537 279 H N -0.827 118.386 119.070 0.238 0.000 2.363 279 H HA -0.194 4.364 4.556 0.003 0.000 0.301 279 H C 2.099 177.541 175.328 0.190 0.000 1.074 279 H CA 1.500 57.653 56.048 0.175 0.000 1.354 279 H CB -0.516 29.328 29.762 0.137 0.000 1.397 279 H HN 0.345 nan 8.280 nan 0.000 0.516 280 F N 2.605 122.560 119.950 0.010 0.000 2.161 280 F HA -0.188 4.340 4.527 0.003 0.000 0.300 280 F C 2.438 178.239 175.800 0.001 0.000 1.089 280 F CA 1.786 59.767 58.000 -0.032 0.000 1.282 280 F CB -0.408 38.630 39.000 0.064 0.000 1.010 280 F HN 0.257 nan 8.300 nan 0.000 0.485 281 I N -2.094 118.500 120.570 0.040 0.000 3.226 281 I HA 0.047 4.219 4.170 0.003 0.000 0.277 281 I C 0.222 176.319 176.117 -0.032 0.000 1.243 281 I CA 0.197 61.488 61.300 -0.016 0.000 1.459 281 I CB -0.843 37.256 38.000 0.166 0.000 1.093 281 I HN -0.083 nan 8.210 nan 0.000 0.453 282 D N 3.187 123.568 120.400 -0.032 0.000 2.412 282 D HA 0.025 4.667 4.640 0.003 0.000 0.257 282 D C 0.340 176.641 176.300 0.002 0.000 1.217 282 D CA 0.414 54.415 54.000 0.003 0.000 0.897 282 D CB 0.345 41.151 40.800 0.010 0.000 1.132 282 D HN 0.272 nan 8.370 nan 0.000 0.493 283 K N 1.243 121.704 120.400 0.101 0.000 3.088 283 K HA -0.266 4.056 4.320 0.003 0.000 0.273 283 K C -0.287 176.443 176.600 0.217 0.000 1.111 283 K CA 0.427 56.832 56.287 0.196 0.000 0.803 283 K CB -1.354 31.188 32.500 0.070 0.000 1.226 283 K HN 0.398 nan 8.250 nan 0.000 0.485 284 N N 0.896 119.687 118.700 0.153 0.000 2.462 284 N HA 0.140 4.882 4.740 0.003 0.000 0.242 284 N C -1.722 173.780 175.510 -0.013 0.000 1.010 284 N CA -2.401 50.626 53.050 -0.039 0.000 0.939 284 N CB 1.076 39.393 38.487 -0.284 0.000 1.127 284 N HN -0.135 nan 8.380 nan 0.000 0.509 285 P HA 0.035 nan 4.420 nan 0.000 0.237 285 P C -0.056 177.138 177.300 -0.177 0.000 1.178 285 P CA 0.616 63.441 63.100 -0.457 0.000 0.766 285 P CB 0.537 31.954 31.700 -0.472 0.000 0.876 286 D N -0.472 119.868 120.400 -0.100 0.000 2.363 286 D HA 0.021 4.663 4.640 0.003 0.000 0.220 286 D C 0.432 176.752 176.300 0.034 0.000 0.994 286 D CA 0.512 54.496 54.000 -0.026 0.000 0.890 286 D CB 0.258 41.048 40.800 -0.017 0.000 0.906 286 D HN 0.084 nan 8.370 nan 0.000 0.530 287 V N 1.300 121.242 119.914 0.047 0.000 2.384 287 V HA 0.283 4.405 4.120 0.003 0.000 0.287 287 V C -0.023 176.131 176.094 0.099 0.000 1.020 287 V CA -0.587 61.797 62.300 0.141 0.000 0.850 287 V CB 1.977 33.919 31.823 0.198 0.000 0.987 287 V HN -0.127 nan 8.190 nan 0.000 0.436 288 E N 5.031 125.282 120.200 0.084 0.000 2.241 288 E HA 0.537 4.888 4.350 0.003 0.000 0.263 288 E C -1.309 175.234 176.600 -0.095 0.000 0.882 288 E CA -0.577 55.788 56.400 -0.059 0.000 0.769 288 E CB 2.416 32.072 29.700 -0.074 0.000 1.185 288 E HN 0.517 nan 8.360 nan 0.000 0.415 289 L N 3.459 124.552 121.223 -0.216 0.000 2.325 289 L HA 0.524 4.865 4.340 0.003 0.000 0.279 289 L C -0.824 175.807 176.870 -0.399 0.000 1.054 289 L CA -0.693 54.055 54.840 -0.153 0.000 0.804 289 L CB 0.430 42.443 42.059 -0.077 0.000 1.200 289 L HN 0.539 nan 8.230 nan 0.000 0.436 290 Y N 1.442 121.735 120.300 -0.012 0.000 2.576 290 Y HA 0.465 5.017 4.550 0.003 0.000 0.346 290 Y C -2.197 173.708 175.900 0.009 0.000 1.018 290 Y CA -2.612 55.477 58.100 -0.018 0.000 1.050 290 Y CB 1.356 39.831 38.460 0.025 0.000 1.280 290 Y HN 0.402 nan 8.280 nan 0.000 0.474 291 P HA -0.036 nan 4.420 nan 0.000 0.270 291 P C 0.879 178.238 177.300 0.099 0.000 1.223 291 P CA 0.064 63.202 63.100 0.063 0.000 0.785 291 P CB 1.405 33.115 31.700 0.017 0.000 0.923 292 V N 1.643 121.549 119.914 -0.013 0.000 2.594 292 V HA -0.202 3.919 4.120 0.003 0.000 0.253 292 V C 1.722 177.804 176.094 -0.021 0.000 1.069 292 V CA 2.520 64.734 62.300 -0.144 0.000 1.082 292 V CB -1.196 30.261 31.823 -0.610 0.000 0.680 292 V HN 0.623 nan 8.190 nan 0.000 0.469 293 D N -1.712 118.729 120.400 0.067 0.000 2.350 293 D HA -0.219 4.423 4.640 0.003 0.000 0.216 293 D C 1.818 178.225 176.300 0.178 0.000 0.968 293 D CA 1.228 55.318 54.000 0.150 0.000 0.894 293 D CB -0.295 40.585 40.800 0.134 0.000 0.909 293 D HN 0.621 nan 8.370 nan 0.000 0.520 294 Y N 1.357 121.685 120.300 0.047 0.000 2.239 294 Y HA 0.032 4.584 4.550 0.003 0.000 0.293 294 Y C 2.352 178.270 175.900 0.030 0.000 1.126 294 Y CA 0.777 58.893 58.100 0.027 0.000 1.128 294 Y CB -0.220 38.247 38.460 0.011 0.000 1.066 294 Y HN -0.174 nan 8.280 nan 0.000 0.516 295 V N 1.061 121.028 119.914 0.087 0.000 2.343 295 V HA -0.282 3.840 4.120 0.003 0.000 0.247 295 V C 1.252 177.373 176.094 0.046 0.000 1.051 295 V CA 2.307 64.638 62.300 0.051 0.000 1.036 295 V CB -0.725 31.156 31.823 0.096 0.000 0.654 295 V HN 0.386 nan 8.190 nan 0.000 0.451 296 N N -0.632 118.034 118.700 -0.056 0.000 2.280 296 N HA 0.033 4.775 4.740 0.003 0.000 0.192 296 N C 0.362 175.647 175.510 -0.376 0.000 1.109 296 N CA 0.043 52.965 53.050 -0.214 0.000 0.855 296 N CB -0.100 38.353 38.487 -0.056 0.000 0.974 296 N HN 0.386 nan 8.380 nan 0.000 0.482 297 D N 0.675 120.870 120.400 -0.342 0.000 2.401 297 D HA 0.038 4.680 4.640 0.003 0.000 0.254 297 D C -1.606 174.366 176.300 -0.547 0.000 1.192 297 D CA -1.796 51.866 54.000 -0.565 0.000 0.885 297 D CB 1.380 42.005 40.800 -0.292 0.000 1.147 297 D HN 0.049 nan 8.370 nan 0.000 0.478 298 P HA -0.140 nan 4.420 nan 0.000 0.217 298 P C 1.038 178.257 177.300 -0.135 0.000 1.148 298 P CA 1.316 64.169 63.100 -0.411 0.000 0.828 298 P CB 0.222 31.649 31.700 -0.455 0.000 0.783 299 R N -1.084 119.365 120.500 -0.085 0.000 2.148 299 R HA -0.028 4.314 4.340 0.003 0.000 0.227 299 R C 1.941 178.163 176.300 -0.131 0.000 1.103 299 R CA 0.867 56.951 56.100 -0.027 0.000 0.983 299 R CB -0.768 29.503 30.300 -0.048 0.000 0.874 299 R HN 0.161 nan 8.270 nan 0.000 0.451 300 V N 0.740 120.512 119.914 -0.236 0.000 2.426 300 V HA -0.113 4.009 4.120 0.003 0.000 0.242 300 V C 2.120 177.987 176.094 -0.377 0.000 1.036 300 V CA 1.201 63.304 62.300 -0.329 0.000 1.044 300 V CB -0.253 31.250 31.823 -0.534 0.000 0.688 300 V HN 0.188 nan 8.190 nan 0.000 0.462 301 I N 1.233 121.563 120.570 -0.400 0.000 2.151 301 I HA -0.315 3.857 4.170 0.003 0.000 0.243 301 I C 2.655 178.603 176.117 -0.282 0.000 1.080 301 I CA 1.826 62.854 61.300 -0.453 0.000 1.339 301 I CB -0.617 37.161 38.000 -0.371 0.000 1.039 301 I HN 0.298 nan 8.210 nan 0.000 0.409 302 A N -0.106 122.625 122.820 -0.148 0.000 2.076 302 A HA -0.254 4.068 4.320 0.003 0.000 0.220 302 A C 2.166 179.713 177.584 -0.063 0.000 1.160 302 A CA 1.515 53.536 52.037 -0.028 0.000 0.653 302 A CB -0.592 18.485 19.000 0.127 0.000 0.801 302 A HN 0.556 nan 8.150 nan 0.000 0.455 303 Q N -0.383 119.343 119.800 -0.123 0.000 2.472 303 Q HA -0.024 4.318 4.340 0.003 0.000 0.208 303 Q C -0.447 175.494 176.000 -0.099 0.000 0.958 303 Q CA 0.190 55.928 55.803 -0.108 0.000 0.932 303 Q CB -0.098 28.565 28.738 -0.125 0.000 1.007 303 Q HN 0.712 nan 8.270 nan 0.000 0.508 304 N N 1.761 120.387 118.700 -0.124 0.000 2.406 304 N HA 0.065 4.807 4.740 0.003 0.000 0.251 304 N C -1.240 174.248 175.510 -0.038 0.000 1.069 304 N CA -0.231 52.773 53.050 -0.077 0.000 0.947 304 N CB 0.844 39.270 38.487 -0.102 0.000 1.111 304 N HN -0.021 nan 8.380 nan 0.000 0.497 305 D N 2.313 122.703 120.400 -0.018 0.000 2.400 305 D HA 0.100 4.742 4.640 0.003 0.000 0.238 305 D C 0.570 176.874 176.300 0.008 0.000 1.157 305 D CA 0.451 54.450 54.000 -0.003 0.000 0.889 305 D CB 0.352 41.151 40.800 -0.001 0.000 1.199 305 D HN 0.411 nan 8.370 nan 0.000 0.436 309 S N 6.024 121.752 115.700 0.048 0.000 2.437 309 S HA 0.840 5.311 4.470 0.003 0.000 0.305 309 S C -0.722 173.896 174.600 0.028 0.000 1.109 309 S CA -0.427 57.801 58.200 0.046 0.000 1.099 309 S CB 0.665 63.937 63.200 0.120 0.000 1.004 309 S HN 0.556 nan 8.310 nan 0.000 0.475 310 I N 5.311 125.883 120.570 0.002 0.000 2.418 310 I HA 0.493 4.665 4.170 0.003 0.000 0.287 310 I C -0.280 175.847 176.117 0.017 0.000 1.008 310 I CA -0.689 60.618 61.300 0.012 0.000 1.104 310 I CB 1.593 39.595 38.000 0.002 0.000 1.264 310 I HN 0.590 nan 8.210 nan 0.000 0.438 311 N N 3.479 122.203 118.700 0.040 0.000 2.525 311 N HA 0.526 5.268 4.740 0.003 0.000 0.270 311 N C -1.263 174.280 175.510 0.055 0.000 1.321 311 N CA -0.658 52.423 53.050 0.052 0.000 0.797 311 N CB 2.439 40.970 38.487 0.074 0.000 1.529 311 N HN 0.399 nan 8.380 nan 0.000 0.491 312 S N -0.023 115.712 115.700 0.058 0.000 2.704 312 S HA 0.802 5.273 4.470 0.003 0.000 0.305 312 S C -0.091 174.542 174.600 0.055 0.000 1.107 312 S CA -0.588 57.644 58.200 0.053 0.000 0.993 312 S CB 1.283 64.513 63.200 0.050 0.000 1.110 312 S HN 0.803 nan 8.310 nan 0.000 0.534 313 C N -0.583 118.744 119.300 0.045 0.000 3.340 313 C HA 0.633 5.095 4.460 0.003 0.000 0.333 313 C C 1.063 176.067 174.990 0.025 0.000 1.464 313 C CA -0.760 58.281 59.018 0.039 0.000 1.337 313 C CB -0.629 27.135 27.740 0.040 0.000 1.740 313 C HN 0.674 nan 8.230 nan 0.000 0.450 314 I N 1.556 122.134 120.570 0.013 0.000 2.339 314 I HA 0.125 4.297 4.170 0.003 0.000 0.245 314 I C 1.126 177.236 176.117 -0.012 0.000 1.096 314 I CA 1.581 62.880 61.300 -0.001 0.000 1.408 314 I CB -0.997 36.996 38.000 -0.011 0.000 1.092 314 I HN 0.974 nan 8.210 nan 0.000 0.423 315 E N 0.465 120.658 120.200 -0.011 0.000 2.412 315 E HA 0.582 4.934 4.350 0.003 0.000 0.279 315 E C -1.198 175.396 176.600 -0.010 0.000 0.984 315 E CA -0.756 55.631 56.400 -0.022 0.000 0.788 315 E CB 2.686 32.360 29.700 -0.045 0.000 1.277 315 E HN 0.030 nan 8.360 nan 0.000 0.455 316 I N 1.944 122.507 120.570 -0.012 0.000 2.569 316 I HA 0.299 4.471 4.170 0.003 0.000 0.290 316 I C -1.469 174.641 176.117 -0.012 0.000 1.088 316 I CA -0.677 60.622 61.300 -0.001 0.000 1.047 316 I CB 1.567 39.575 38.000 0.015 0.000 1.237 316 I HN 0.756 nan 8.210 nan 0.000 0.421 317 D N 7.128 127.524 120.400 -0.008 0.000 2.423 317 D HA 0.315 4.957 4.640 0.003 0.000 0.255 317 D C 0.059 176.364 176.300 0.008 0.000 1.174 317 D CA -0.335 53.657 54.000 -0.013 0.000 1.008 317 D CB 0.903 41.693 40.800 -0.017 0.000 1.101 317 D HN 0.483 nan 8.370 nan 0.000 0.516 321 Q N 0.764 120.577 119.800 0.021 0.000 2.332 321 Q HA 0.476 4.818 4.340 0.003 0.000 0.263 321 Q C -0.529 175.482 176.000 0.020 0.000 0.979 321 Q CA 0.065 55.881 55.803 0.021 0.000 0.885 321 Q CB 2.558 31.307 28.738 0.019 0.000 1.218 321 Q HN 0.050 nan 8.270 nan 0.000 0.405 322 V N 3.307 123.237 119.914 0.027 0.000 2.417 322 V HA 0.279 4.401 4.120 0.003 0.000 0.291 322 V C -0.288 175.824 176.094 0.030 0.000 1.024 322 V CA -0.691 61.626 62.300 0.029 0.000 0.861 322 V CB 1.818 33.665 31.823 0.040 0.000 0.985 322 V HN 0.510 nan 8.190 nan 0.000 0.436 323 V N 4.052 123.977 119.914 0.019 0.000 2.384 323 V HA 0.550 4.672 4.120 0.003 0.000 0.287 323 V C 0.088 176.192 176.094 0.017 0.000 1.020 323 V CA -0.149 62.159 62.300 0.013 0.000 0.850 323 V CB 1.723 33.544 31.823 -0.004 0.000 0.987 323 V HN 0.840 nan 8.190 nan 0.000 0.436 324 S N 4.700 120.415 115.700 0.026 0.000 2.774 324 S HA 0.619 5.091 4.470 0.003 0.000 0.297 324 S C -0.721 173.889 174.600 0.016 0.000 1.143 324 S CA -0.559 57.659 58.200 0.030 0.000 1.090 324 S CB 0.738 63.972 63.200 0.058 0.000 1.019 324 S HN 0.835 nan 8.310 nan 0.000 0.482 325 E N 2.162 122.356 120.200 -0.010 0.000 2.393 325 E HA 0.409 4.761 4.350 0.003 0.000 0.265 325 E C 0.298 176.878 176.600 -0.034 0.000 0.941 325 E CA -0.995 55.376 56.400 -0.049 0.000 0.801 325 E CB 0.979 30.622 29.700 -0.095 0.000 1.313 325 E HN 0.546 nan 8.360 nan 0.000 0.435 326 c N 0.599 119.166 118.600 -0.056 0.000 2.436 326 c HA -0.031 4.540 4.570 0.003 0.000 0.277 326 c C 1.223 175.301 174.090 -0.020 0.000 1.241 326 c CA 0.279 56.593 56.329 -0.025 0.000 1.721 326 c CB -0.485 42.007 42.510 -0.031 0.000 2.043 326 c HN 0.508 nan 8.230 nan 0.000 0.472 327 I N 1.236 121.780 120.570 -0.043 0.000 2.662 327 I HA 0.251 4.423 4.170 0.003 0.000 0.285 327 I C 1.427 177.531 176.117 -0.022 0.000 1.161 327 I CA 1.528 62.809 61.300 -0.032 0.000 1.415 327 I CB -0.021 37.952 38.000 -0.046 0.000 1.385 327 I HN 0.664 nan 8.210 nan 0.000 0.552 328 G N 3.975 112.769 108.800 -0.010 0.000 2.217 328 G HA2 -0.351 3.611 3.960 0.003 0.000 0.246 328 G HA3 -0.351 3.611 3.960 0.003 0.000 0.246 328 G C 1.093 175.997 174.900 0.007 0.000 0.990 328 G CA 0.576 45.673 45.100 -0.004 0.000 0.627 328 G HN 0.700 nan 8.290 nan 0.000 0.522 329 S N 0.069 115.777 115.700 0.013 0.000 2.428 329 S HA 0.344 4.816 4.470 0.003 0.000 0.230 329 S C 1.735 176.357 174.600 0.037 0.000 1.014 329 S CA 1.928 60.145 58.200 0.028 0.000 0.957 329 S CB -0.425 62.796 63.200 0.036 0.000 0.784 329 S HN 2.362 nan 8.310 nan 0.000 0.499 330 K N -0.775 119.645 120.400 0.035 0.000 3.257 330 K HA -0.193 4.129 4.320 0.003 0.000 0.270 330 K C -0.194 176.442 176.600 0.060 0.000 0.984 330 K CA 1.677 57.987 56.287 0.039 0.000 0.739 330 K CB -2.789 29.728 32.500 0.029 0.000 1.351 330 K HN 0.872 nan 8.250 nan 0.000 0.463 331 Q N -1.656 118.194 119.800 0.083 0.000 2.359 331 Q HA 0.783 5.124 4.340 0.003 0.000 0.274 331 Q C 0.368 176.481 176.000 0.188 0.000 1.074 331 Q CA -0.751 55.127 55.803 0.125 0.000 0.810 331 Q CB 1.237 30.043 28.738 0.112 0.000 1.342 331 Q HN 0.469 nan 8.270 nan 0.000 0.427 332 F N 0.771 120.736 119.950 0.025 0.000 2.335 332 F HA 0.317 4.846 4.527 0.002 0.000 0.296 332 F C 0.587 176.397 175.800 0.015 0.000 1.091 332 F CA 0.698 58.695 58.000 -0.005 0.000 1.399 332 F CB 0.483 39.469 39.000 -0.024 0.000 1.067 332 F HN 0.431 nan 8.300 nan 0.000 0.520 333 S N -0.151 115.594 115.700 0.075 0.000 2.442 333 S HA 0.593 5.065 4.470 0.003 0.000 0.297 333 S C 0.166 174.809 174.600 0.072 0.000 1.131 333 S CA -0.251 57.963 58.200 0.023 0.000 1.092 333 S CB 0.770 64.087 63.200 0.194 0.000 0.998 333 S HN 0.356 nan 8.310 nan 0.000 0.478 334 G N 2.808 111.616 108.800 0.015 0.000 4.928 334 G HA2 0.280 4.242 3.960 0.003 0.000 0.321 334 G HA3 0.280 4.242 3.960 0.003 0.000 0.321 334 G C 0.858 175.720 174.900 -0.064 0.000 1.455 334 G CA -0.076 45.032 45.100 0.014 0.000 1.081 334 G HN 0.822 nan 8.290 nan 0.000 0.569 335 T N -2.801 111.673 114.554 -0.133 0.000 3.055 335 T HA 0.212 4.563 4.350 0.003 0.000 0.265 335 T C 2.121 176.714 174.700 -0.179 0.000 1.111 335 T CA 1.050 62.882 62.100 -0.446 0.000 1.118 335 T CB 0.011 68.454 68.868 -0.707 0.000 0.909 335 T HN 1.373 nan 8.240 nan 0.000 0.501 336 G N 0.774 109.598 108.800 0.039 0.000 2.187 336 G HA2 -0.217 3.744 3.960 0.003 0.000 0.261 336 G HA3 -0.217 3.744 3.960 0.003 0.000 0.261 336 G C 0.997 176.054 174.900 0.261 0.000 1.000 336 G CA 0.251 45.444 45.100 0.155 0.000 0.718 336 G HN 0.972 nan 8.290 nan 0.000 0.519 337 G N 0.119 109.117 108.800 0.331 0.000 2.559 337 G HA2 0.029 3.990 3.960 0.003 0.000 0.216 337 G HA3 0.029 3.990 3.960 0.003 0.000 0.216 337 G C 1.703 176.864 174.900 0.435 0.000 1.126 337 G CA 1.389 46.802 45.100 0.522 0.000 0.778 337 G HN 0.767 nan 8.290 nan 0.000 0.543 338 Q N 0.603 120.594 119.800 0.318 0.000 2.084 338 Q HA -0.068 4.274 4.340 0.003 0.000 0.202 338 Q C 2.451 178.581 176.000 0.218 0.000 0.978 338 Q CA 1.495 57.460 55.803 0.270 0.000 0.844 338 Q CB -1.331 27.514 28.738 0.178 0.000 0.898 338 Q HN 0.331 nan 8.270 nan 0.000 0.426 339 V N 2.547 122.557 119.914 0.160 0.000 2.490 339 V HA -0.230 3.891 4.120 0.003 0.000 0.250 339 V C 1.303 177.349 176.094 -0.080 0.000 1.061 339 V CA 2.322 64.652 62.300 0.049 0.000 1.064 339 V CB -0.518 31.349 31.823 0.074 0.000 0.670 339 V HN 0.209 nan 8.190 nan 0.000 0.461 340 D N -0.662 119.707 120.400 -0.052 0.000 2.123 340 D HA -0.192 4.450 4.640 0.003 0.000 0.196 340 D C 1.900 177.990 176.300 -0.349 0.000 0.992 340 D CA 1.937 55.789 54.000 -0.247 0.000 0.833 340 D CB -0.351 40.351 40.800 -0.164 0.000 0.954 340 D HN 0.654 nan 8.370 nan 0.000 0.455 341 Y N 0.386 120.655 120.300 -0.052 0.000 2.337 341 Y HA -0.055 4.496 4.550 0.002 0.000 0.293 341 Y C 2.461 178.313 175.900 -0.080 0.000 1.123 341 Y CA 0.210 58.283 58.100 -0.044 0.000 1.201 341 Y CB -0.257 38.219 38.460 0.028 0.000 1.011 341 Y HN -0.178 nan 8.280 nan 0.000 0.545 342 V N 0.182 120.116 119.914 0.033 0.000 2.343 342 V HA -0.308 3.813 4.120 0.003 0.000 0.247 342 V C 2.197 178.188 176.094 -0.173 0.000 1.051 342 V CA 1.974 64.252 62.300 -0.036 0.000 1.036 342 V CB -0.483 31.325 31.823 -0.026 0.000 0.654 342 V HN 0.334 nan 8.190 nan 0.000 0.451 343 R N 0.138 120.468 120.500 -0.284 0.000 2.075 343 R HA -0.052 4.290 4.340 0.003 0.000 0.232 343 R C 2.505 178.445 176.300 -0.600 0.000 1.126 343 R CA 1.380 57.177 56.100 -0.505 0.000 0.963 343 R CB -0.822 29.144 30.300 -0.558 0.000 0.858 343 R HN 0.577 nan 8.270 nan 0.000 0.435 344 G N 0.828 109.376 108.800 -0.419 0.000 2.418 344 G HA2 -0.255 3.707 3.960 0.003 0.000 0.217 344 G HA3 -0.255 3.707 3.960 0.003 0.000 0.217 344 G C 1.567 176.367 174.900 -0.167 0.000 1.158 344 G CA 0.733 45.654 45.100 -0.299 0.000 0.771 344 G HN 0.397 nan 8.290 nan 0.000 0.545 345 A N 1.202 123.954 122.820 -0.113 0.000 1.933 345 A HA 0.242 4.563 4.320 0.003 0.000 0.218 345 A C 2.777 180.330 177.584 -0.052 0.000 1.175 345 A CA 2.179 54.196 52.037 -0.032 0.000 0.628 345 A CB -0.709 18.304 19.000 0.021 0.000 0.814 345 A HN 0.810 nan 8.150 nan 0.000 0.444 346 A N -1.802 120.920 122.820 -0.163 0.000 2.019 346 A HA -0.122 4.199 4.320 0.003 0.000 0.219 346 A C 1.726 179.282 177.584 -0.048 0.000 1.164 346 A CA 1.285 53.217 52.037 -0.175 0.000 0.644 346 A CB -0.581 18.203 19.000 -0.359 0.000 0.805 346 A HN 0.762 nan 8.150 nan 0.000 0.449 347 W N -0.095 121.170 121.300 -0.058 0.000 3.278 347 W HA 0.360 5.023 4.660 0.004 0.000 0.308 347 W C 1.024 177.505 176.519 -0.062 0.000 1.253 347 W CA -0.484 56.823 57.345 -0.064 0.000 1.759 347 W CB -0.937 28.471 29.460 -0.086 0.000 1.093 347 W HN 0.257 nan 8.180 nan 0.000 0.648 348 S N 1.619 117.396 115.700 0.128 0.000 2.548 348 S HA 0.128 4.600 4.470 0.003 0.000 0.277 348 S C 0.316 174.951 174.600 0.058 0.000 1.315 348 S CA -0.412 57.825 58.200 0.061 0.000 1.050 348 S CB 0.618 63.834 63.200 0.028 0.000 0.918 348 S HN 0.106 nan 8.310 nan 0.000 0.497 349 K N 3.620 124.042 120.400 0.036 0.000 2.453 349 K HA -0.100 4.222 4.320 0.003 0.000 0.280 349 K C 0.609 177.228 176.600 0.032 0.000 1.045 349 K CA 0.546 56.851 56.287 0.030 0.000 1.059 349 K CB -0.150 32.359 32.500 0.014 0.000 0.901 349 K HN 0.836 nan 8.250 nan 0.000 0.475 350 N N 2.033 120.756 118.700 0.038 0.000 2.693 350 N HA -0.158 4.584 4.740 0.003 0.000 0.249 350 N C -0.346 175.195 175.510 0.051 0.000 1.119 350 N CA 1.109 54.185 53.050 0.043 0.000 0.717 350 N CB -1.116 37.390 38.487 0.033 0.000 1.071 350 N HN 0.753 nan 8.380 nan 0.000 0.555 351 G N 0.131 108.963 108.800 0.054 0.000 2.544 351 G HA2 0.440 4.402 3.960 0.003 0.000 0.242 351 G HA3 0.440 4.402 3.960 0.003 0.000 0.242 351 G C -0.438 174.513 174.900 0.085 0.000 1.247 351 G CA -0.236 44.898 45.100 0.056 0.000 0.840 351 G HN 0.388 nan 8.290 nan 0.000 0.578 352 K N 0.085 120.541 120.400 0.093 0.000 2.501 352 K HA 0.502 4.823 4.320 0.003 0.000 0.252 352 K C -0.789 175.888 176.600 0.129 0.000 0.934 352 K CA -0.708 55.678 56.287 0.165 0.000 0.797 352 K CB 2.290 34.863 32.500 0.121 0.000 1.270 352 K HN 0.646 nan 8.250 nan 0.000 0.431 353 S N 2.479 118.280 115.700 0.170 0.000 2.513 353 S HA 0.738 5.210 4.470 0.003 0.000 0.299 353 S C -0.290 174.422 174.600 0.186 0.000 1.087 353 S CA -0.721 57.557 58.200 0.130 0.000 1.012 353 S CB 0.954 64.205 63.200 0.086 0.000 1.044 353 S HN 0.532 nan 8.310 nan 0.000 0.485 357 I N -0.279 120.318 120.570 0.045 0.000 2.802 357 I HA 0.797 4.968 4.170 0.003 0.000 0.298 357 I C -3.005 173.143 176.117 0.052 0.000 1.176 357 I CA -2.911 58.416 61.300 0.046 0.000 1.025 357 I CB 2.450 40.477 38.000 0.045 0.000 1.243 357 I HN 0.240 nan 8.210 nan 0.000 0.424 358 P HA 0.084 nan 4.420 nan 0.000 0.268 358 P C 0.688 178.048 177.300 0.100 0.000 1.205 358 P CA -0.181 62.960 63.100 0.069 0.000 0.771 358 P CB 0.902 32.639 31.700 0.061 0.000 0.858 359 S N 0.590 116.391 115.700 0.168 0.000 2.481 359 S HA -0.014 4.458 4.470 0.003 0.000 0.231 359 S C 0.792 175.493 174.600 0.168 0.000 0.996 359 S CA 0.916 59.246 58.200 0.218 0.000 0.942 359 S CB -0.963 62.481 63.200 0.406 0.000 0.768 359 S HN 0.660 nan 8.310 nan 0.000 0.520 360 T N -1.962 112.684 114.554 0.153 0.000 2.887 360 T HA 0.867 5.218 4.350 0.003 0.000 0.292 360 T C -0.684 174.040 174.700 0.040 0.000 1.087 360 T CA -0.405 61.747 62.100 0.087 0.000 1.009 360 T CB 1.722 70.682 68.868 0.154 0.000 1.203 360 T HN 0.637 nan 8.240 nan 0.000 0.518 361 A N 0.389 123.211 122.820 0.004 0.000 2.593 361 A HA 0.812 5.133 4.320 0.003 0.000 0.290 361 A C -0.645 176.945 177.584 0.009 0.000 1.126 361 A CA -1.024 51.015 52.037 0.003 0.000 0.695 361 A CB 0.761 19.749 19.000 -0.020 0.000 1.290 361 A HN 1.011 nan 8.150 nan 0.000 0.414 362 K N 0.971 121.377 120.400 0.010 0.000 3.244 362 K HA -0.199 4.123 4.320 0.003 0.000 0.270 362 K C 0.135 176.750 176.600 0.024 0.000 1.016 362 K CA 0.931 57.225 56.287 0.012 0.000 0.754 362 K CB -1.585 30.918 32.500 0.005 0.000 1.326 362 K HN 0.999 nan 8.250 nan 0.000 0.465 363 N N -0.989 117.727 118.700 0.027 0.000 2.747 363 N HA -0.233 4.509 4.740 0.003 0.000 0.249 363 N C 0.561 176.093 175.510 0.036 0.000 1.107 363 N CA 0.902 53.970 53.050 0.030 0.000 0.707 363 N CB -0.842 37.658 38.487 0.022 0.000 1.054 363 N HN 0.927 nan 8.380 nan 0.000 0.555 364 G N -1.602 107.227 108.800 0.048 0.000 2.179 364 G HA2 -0.360 3.602 3.960 0.003 0.000 0.260 364 G HA3 -0.360 3.602 3.960 0.003 0.000 0.260 364 G C 0.711 175.667 174.900 0.092 0.000 0.977 364 G CA 1.424 46.554 45.100 0.050 0.000 0.641 364 G HN 0.881 nan 8.290 nan 0.000 0.533 365 T N -2.751 111.862 114.554 0.098 0.000 3.081 365 T HA 0.659 5.011 4.350 0.003 0.000 0.255 365 T C 0.957 175.796 174.700 0.232 0.000 1.113 365 T CA 1.512 63.697 62.100 0.141 0.000 1.082 365 T CB 0.552 69.463 68.868 0.071 0.000 0.939 365 T HN 1.747 nan 8.240 nan 0.000 0.506 366 A N 0.598 123.482 122.820 0.107 0.000 2.435 366 A HA 0.747 5.069 4.320 0.003 0.000 0.304 366 A C -0.292 177.023 177.584 -0.449 0.000 1.064 366 A CA -0.758 51.192 52.037 -0.145 0.000 0.727 366 A CB 1.911 20.850 19.000 -0.101 0.000 1.284 366 A HN 0.199 nan 8.150 nan 0.000 0.415 367 S N -0.082 115.065 115.700 -0.923 0.000 2.508 367 S HA 0.341 4.812 4.470 0.003 0.000 0.284 367 S C 0.886 175.283 174.600 -0.338 0.000 1.192 367 S CA -0.640 57.080 58.200 -0.799 0.000 1.070 367 S CB 0.508 63.025 63.200 -1.139 0.000 1.004 367 S HN 0.629 nan 8.310 nan 0.000 0.493 368 R N 3.113 123.512 120.500 -0.168 0.000 2.299 368 R HA 0.234 4.575 4.340 0.003 0.000 0.197 368 R C -0.110 176.147 176.300 -0.072 0.000 0.971 368 R CA 0.560 56.606 56.100 -0.089 0.000 1.030 368 R CB -0.102 30.183 30.300 -0.026 0.000 0.932 368 R HN 0.573 nan 8.270 nan 0.000 0.477 369 I N 2.406 122.925 120.570 -0.084 0.000 2.328 369 I HA 0.138 4.310 4.170 0.003 0.000 0.287 369 I C -0.156 175.902 176.117 -0.098 0.000 1.012 369 I CA -0.827 60.442 61.300 -0.052 0.000 1.195 369 I CB 1.559 39.559 38.000 0.000 0.000 1.350 369 I HN -0.216 nan 8.210 nan 0.000 0.464 370 V N 4.945 124.803 119.914 -0.093 0.000 2.715 370 V HA 0.557 4.679 4.120 0.003 0.000 0.310 370 V C -2.112 173.908 176.094 -0.124 0.000 1.054 370 V CA -1.678 60.544 62.300 -0.130 0.000 0.928 370 V CB 1.502 33.247 31.823 -0.130 0.000 1.007 370 V HN 0.390 nan 8.190 nan 0.000 0.437 371 P HA 0.069 nan 4.420 nan 0.000 0.217 371 P C 0.239 177.445 177.300 -0.156 0.000 1.150 371 P CA 1.219 64.174 63.100 -0.242 0.000 0.832 371 P CB 0.303 31.609 31.700 -0.658 0.000 0.787 372 I N -0.443 120.039 120.570 -0.147 0.000 2.656 372 I HA 0.241 4.413 4.170 0.003 0.000 0.292 372 I C 0.644 176.718 176.117 -0.071 0.000 1.144 372 I CA -1.652 59.597 61.300 -0.084 0.000 1.038 372 I CB 2.740 40.698 38.000 -0.070 0.000 1.244 372 I HN -0.197 nan 8.210 nan 0.000 0.420 373 I N 2.222 122.765 120.570 -0.046 0.000 3.112 373 I HA 0.419 4.591 4.170 0.003 0.000 0.284 373 I C 0.696 176.787 176.117 -0.042 0.000 1.227 373 I CA -0.287 60.989 61.300 -0.041 0.000 1.369 373 I CB 0.515 38.500 38.000 -0.025 0.000 1.376 373 I HN 0.652 nan 8.210 nan 0.000 0.608 374 A N 2.950 125.745 122.820 -0.042 0.000 2.445 374 A HA 0.107 4.429 4.320 0.003 0.000 0.242 374 A C 0.273 177.839 177.584 -0.031 0.000 1.075 374 A CA -0.262 51.751 52.037 -0.039 0.000 0.777 374 A CB 0.038 19.013 19.000 -0.041 0.000 1.013 374 A HN 0.842 nan 8.150 nan 0.000 0.493 375 E N 0.854 121.038 120.200 -0.027 0.000 2.585 375 E HA 0.308 4.660 4.350 0.003 0.000 0.252 375 E C 1.281 177.867 176.600 -0.023 0.000 0.981 375 E CA 1.622 58.009 56.400 -0.021 0.000 0.943 375 E CB -0.377 29.312 29.700 -0.018 0.000 0.923 375 E HN 1.650 nan 8.360 nan 0.000 0.486 376 G N 2.684 111.472 108.800 -0.020 0.000 2.184 376 G HA2 -0.317 3.645 3.960 0.003 0.000 0.264 376 G HA3 -0.317 3.645 3.960 0.003 0.000 0.264 376 G C 0.439 175.322 174.900 -0.029 0.000 0.975 376 G CA 0.182 45.269 45.100 -0.023 0.000 0.642 376 G HN 0.980 nan 8.290 nan 0.000 0.536 377 A N 0.002 122.805 122.820 -0.029 0.000 2.483 377 A HA 0.712 5.034 4.320 0.003 0.000 0.238 377 A C 0.886 178.455 177.584 -0.025 0.000 1.070 377 A CA 1.021 53.038 52.037 -0.033 0.000 0.770 377 A CB 0.496 19.478 19.000 -0.031 0.000 1.008 377 A HN 2.074 nan 8.150 nan 0.000 0.497 378 A N 2.541 125.344 122.820 -0.029 0.000 2.269 378 A HA 0.526 4.847 4.320 0.003 0.000 0.302 378 A C 0.109 177.696 177.584 0.006 0.000 1.266 378 A CA -0.445 51.584 52.037 -0.012 0.000 0.894 378 A CB -0.093 18.895 19.000 -0.020 0.000 1.147 378 A HN 0.988 nan 8.150 nan 0.000 0.537 379 V N 3.417 123.341 119.914 0.017 0.000 2.599 379 V HA 0.106 4.227 4.120 0.003 0.000 0.300 379 V C 1.623 177.752 176.094 0.057 0.000 1.034 379 V CA 1.442 63.761 62.300 0.032 0.000 1.115 379 V CB 0.687 32.529 31.823 0.033 0.000 0.934 379 V HN 1.104 nan 8.190 nan 0.000 0.485 380 T N -0.192 114.405 114.554 0.070 0.000 2.955 380 T HA 0.153 4.505 4.350 0.003 0.000 0.251 380 T C 0.593 175.370 174.700 0.128 0.000 1.002 380 T CA 0.084 62.250 62.100 0.111 0.000 0.970 380 T CB 0.451 69.384 68.868 0.109 0.000 1.091 380 T HN 0.564 nan 8.240 nan 0.000 0.495 381 T N 2.422 117.030 114.554 0.089 0.000 2.879 381 T HA 0.625 4.977 4.350 0.003 0.000 0.290 381 T C -0.502 174.230 174.700 0.053 0.000 0.993 381 T CA -0.670 61.474 62.100 0.073 0.000 0.975 381 T CB 1.763 70.666 68.868 0.057 0.000 0.981 381 T HN 0.203 nan 8.240 nan 0.000 0.439 382 L N 3.292 124.544 121.223 0.048 0.000 2.439 382 L HA 0.354 4.696 4.340 0.003 0.000 0.269 382 L C 2.300 179.184 176.870 0.023 0.000 1.179 382 L CA -0.565 54.299 54.840 0.039 0.000 0.828 382 L CB 0.635 42.718 42.059 0.040 0.000 1.106 382 L HN 0.744 nan 8.230 nan 0.000 0.467 383 R N 0.907 121.421 120.500 0.023 0.000 2.127 383 R HA -0.174 4.168 4.340 0.003 0.000 0.238 383 R C 1.021 177.325 176.300 0.005 0.000 1.134 383 R CA 1.777 57.887 56.100 0.016 0.000 0.975 383 R CB -0.372 29.940 30.300 0.021 0.000 0.865 383 R HN 0.588 nan 8.270 nan 0.000 0.447 384 N N 1.258 119.961 118.700 0.006 0.000 2.520 384 N HA -0.133 4.609 4.740 0.003 0.000 0.185 384 N C 0.935 176.436 175.510 -0.016 0.000 1.068 384 N CA 1.554 54.603 53.050 -0.002 0.000 0.911 384 N CB 0.101 38.592 38.487 0.006 0.000 0.961 384 N HN 0.738 nan 8.380 nan 0.000 0.446 385 E N -0.924 119.264 120.200 -0.019 0.000 2.511 385 E HA 0.097 4.449 4.350 0.003 0.000 0.209 385 E C 0.296 176.874 176.600 -0.037 0.000 0.986 385 E CA -0.212 56.162 56.400 -0.042 0.000 0.974 385 E CB 0.120 29.783 29.700 -0.062 0.000 1.030 385 E HN -0.091 nan 8.360 nan 0.000 0.490 386 V N 1.756 121.658 119.914 -0.019 0.000 2.763 386 V HA -0.033 4.089 4.120 0.003 0.000 0.306 386 V C 0.165 176.239 176.094 -0.033 0.000 1.059 386 V CA 0.944 63.238 62.300 -0.009 0.000 1.138 386 V CB 1.358 33.183 31.823 0.004 0.000 0.940 386 V HN 0.288 nan 8.190 nan 0.000 0.489 387 D N 3.488 123.874 120.400 -0.024 0.000 3.012 387 D HA 0.186 4.828 4.640 0.003 0.000 0.230 387 D C -0.515 175.695 176.300 -0.150 0.000 1.477 387 D CA 0.364 54.309 54.000 -0.092 0.000 1.329 387 D CB 0.071 40.865 40.800 -0.009 0.000 0.951 387 D HN 0.538 nan 8.370 nan 0.000 0.224 388 Y N 0.088 120.392 120.300 0.006 0.000 2.310 388 Y HA 0.504 5.056 4.550 0.003 0.000 0.326 388 Y C -0.004 175.905 175.900 0.015 0.000 1.151 388 Y CA -0.617 57.489 58.100 0.010 0.000 1.195 388 Y CB 1.786 40.252 38.460 0.010 0.000 1.210 388 Y HN -0.187 nan 8.280 nan 0.000 0.483 389 V N 3.839 123.864 119.914 0.184 0.000 2.540 389 V HA 0.547 4.669 4.120 0.003 0.000 0.302 389 V C -0.901 175.265 176.094 0.120 0.000 1.035 389 V CA -0.887 61.486 62.300 0.122 0.000 0.873 389 V CB 1.844 33.714 31.823 0.079 0.000 0.992 389 V HN 0.489 nan 8.190 nan 0.000 0.428 390 V N 3.834 123.802 119.914 0.090 0.000 2.577 390 V HA 0.724 4.846 4.120 0.003 0.000 0.303 390 V C 0.150 176.278 176.094 0.057 0.000 1.042 390 V CA -0.295 62.045 62.300 0.066 0.000 0.872 390 V CB 2.136 33.980 31.823 0.035 0.000 0.998 390 V HN 1.051 nan 8.190 nan 0.000 0.423 391 T N -0.072 114.520 114.554 0.063 0.000 2.883 391 T HA 0.397 4.749 4.350 0.003 0.000 0.284 391 T C 0.966 175.662 174.700 -0.006 0.000 1.041 391 T CA -0.140 61.997 62.100 0.061 0.000 1.007 391 T CB 1.795 70.749 68.868 0.143 0.000 1.220 391 T HN 0.691 nan 8.240 nan 0.000 0.552 392 E N 0.079 120.226 120.200 -0.089 0.000 2.331 392 E HA -0.188 4.163 4.350 0.003 0.000 0.199 392 E C 0.612 176.973 176.600 -0.398 0.000 1.008 392 E CA 1.416 57.652 56.400 -0.273 0.000 0.843 392 E CB -0.499 28.960 29.700 -0.401 0.000 0.761 392 E HN 0.825 nan 8.360 nan 0.000 0.507 393 Y N 0.583 120.879 120.300 -0.006 0.000 2.457 393 Y HA 0.375 4.927 4.550 0.003 0.000 0.263 393 Y C 1.421 177.315 175.900 -0.009 0.000 1.164 393 Y CA 0.404 58.494 58.100 -0.017 0.000 1.274 393 Y CB 1.166 39.614 38.460 -0.021 0.000 1.097 393 Y HN 0.277 nan 8.280 nan 0.000 0.523 394 G N -0.179 108.675 108.800 0.091 0.000 2.320 394 G HA2 0.119 4.081 3.960 0.003 0.000 0.274 394 G HA3 0.119 4.081 3.960 0.003 0.000 0.274 394 G C -1.730 173.209 174.900 0.064 0.000 1.324 394 G CA -1.045 44.090 45.100 0.059 0.000 0.957 394 G HN -0.077 nan 8.290 nan 0.000 0.481 395 I N 1.047 121.658 120.570 0.069 0.000 2.509 395 I HA 0.686 4.858 4.170 0.003 0.000 0.293 395 I C 0.357 176.542 176.117 0.113 0.000 1.020 395 I CA -0.802 60.557 61.300 0.098 0.000 1.088 395 I CB 2.091 40.149 38.000 0.096 0.000 1.267 395 I HN 0.972 nan 8.210 nan 0.000 0.430 396 A N 5.500 128.397 122.820 0.129 0.000 2.356 396 A HA 0.619 4.941 4.320 0.003 0.000 0.310 396 A C -0.937 176.681 177.584 0.057 0.000 1.075 396 A CA -0.531 51.556 52.037 0.083 0.000 0.746 396 A CB 1.574 20.607 19.000 0.055 0.000 1.221 396 A HN 0.703 nan 8.150 nan 0.000 0.443 397 Q N 2.515 122.285 119.800 -0.050 0.000 2.325 397 Q HA 0.553 4.894 4.340 0.003 0.000 0.262 397 Q C -0.475 175.420 176.000 -0.174 0.000 0.968 397 Q CA -0.482 55.156 55.803 -0.275 0.000 0.877 397 Q CB 0.935 29.369 28.738 -0.507 0.000 1.253 397 Q HN 0.812 nan 8.270 nan 0.000 0.448 398 L N 2.574 123.702 121.223 -0.158 0.000 2.416 398 L HA 0.202 4.544 4.340 0.003 0.000 0.216 398 L C 0.468 177.281 176.870 -0.095 0.000 1.098 398 L CA 0.137 54.922 54.840 -0.091 0.000 0.840 398 L CB 0.004 42.030 42.059 -0.054 0.000 0.981 398 L HN 0.479 nan 8.230 nan 0.000 0.462 399 K N 1.261 121.582 120.400 -0.131 0.000 2.447 399 K HA 0.183 4.505 4.320 0.003 0.000 0.281 399 K C 1.019 177.568 176.600 -0.085 0.000 1.031 399 K CA 0.806 57.032 56.287 -0.102 0.000 1.019 399 K CB 0.534 32.963 32.500 -0.118 0.000 0.918 399 K HN 0.275 nan 8.250 nan 0.000 0.476 400 G N 2.890 111.655 108.800 -0.059 0.000 2.195 400 G HA2 -0.278 3.684 3.960 0.003 0.000 0.246 400 G HA3 -0.278 3.684 3.960 0.003 0.000 0.246 400 G C -0.078 174.791 174.900 -0.050 0.000 0.984 400 G CA -0.094 44.977 45.100 -0.049 0.000 0.633 400 G HN 0.536 nan 8.290 nan 0.000 0.525 401 K N 1.538 121.904 120.400 -0.057 0.000 2.174 401 K HA 0.540 4.862 4.320 0.003 0.000 0.275 401 K C 1.128 177.690 176.600 -0.063 0.000 1.015 401 K CA 0.218 56.470 56.287 -0.058 0.000 0.933 401 K CB 1.248 33.714 32.500 -0.056 0.000 1.025 401 K HN 0.444 nan 8.250 nan 0.000 0.463 402 S N 1.938 117.589 115.700 -0.082 0.000 2.606 402 S HA 0.074 4.546 4.470 0.003 0.000 0.257 402 S C 1.459 175.974 174.600 -0.141 0.000 1.327 402 S CA -0.539 57.593 58.200 -0.113 0.000 0.984 402 S CB 0.329 63.442 63.200 -0.146 0.000 0.941 402 S HN 0.565 nan 8.310 nan 0.000 0.576 403 L N 0.323 121.431 121.223 -0.192 0.000 2.046 403 L HA -0.109 4.232 4.340 0.003 0.000 0.208 403 L C 3.093 179.749 176.870 -0.357 0.000 1.077 403 L CA 1.802 56.523 54.840 -0.199 0.000 0.747 403 L CB -0.594 41.384 42.059 -0.136 0.000 0.896 403 L HN 0.799 nan 8.230 nan 0.000 0.432 404 R N 0.249 120.347 120.500 -0.669 0.000 2.070 404 R HA -0.203 4.139 4.340 0.003 0.000 0.233 404 R C 2.321 178.520 176.300 -0.169 0.000 1.137 404 R CA 1.754 57.533 56.100 -0.534 0.000 0.945 404 R CB -0.168 29.840 30.300 -0.487 0.000 0.845 404 R HN 0.415 nan 8.270 nan 0.000 0.430 405 Q N -0.282 119.431 119.800 -0.145 0.000 2.135 405 Q HA -0.176 4.165 4.340 0.003 0.000 0.204 405 Q C 2.301 178.279 176.000 -0.038 0.000 0.981 405 Q CA 1.759 57.520 55.803 -0.072 0.000 0.856 405 Q CB -0.060 28.635 28.738 -0.071 0.000 0.902 405 Q HN 0.345 nan 8.270 nan 0.000 0.425 406 R N 0.158 120.633 120.500 -0.041 0.000 2.073 406 R HA -0.115 4.226 4.340 0.003 0.000 0.234 406 R C 2.365 178.682 176.300 0.029 0.000 1.134 406 R CA 1.159 57.254 56.100 -0.007 0.000 0.952 406 R CB -0.456 29.841 30.300 -0.004 0.000 0.850 406 R HN 0.226 nan 8.270 nan 0.000 0.433 407 A N 1.454 124.312 122.820 0.064 0.000 1.873 407 A HA -0.264 4.058 4.320 0.003 0.000 0.218 407 A C 1.967 179.599 177.584 0.081 0.000 1.193 407 A CA 1.815 53.920 52.037 0.113 0.000 0.629 407 A CB -0.553 18.590 19.000 0.239 0.000 0.826 407 A HN 0.370 nan 8.150 nan 0.000 0.447 408 E N -0.526 119.711 120.200 0.062 0.000 2.058 408 E HA -0.130 4.222 4.350 0.003 0.000 0.194 408 E C 2.345 178.966 176.600 0.035 0.000 0.997 408 E CA 1.026 57.454 56.400 0.046 0.000 0.801 408 E CB -0.321 29.397 29.700 0.029 0.000 0.746 408 E HN 0.631 nan 8.360 nan 0.000 0.450 409 A N 0.969 123.804 122.820 0.026 0.000 1.902 409 A HA -0.165 4.156 4.320 0.003 0.000 0.217 409 A C 2.164 179.770 177.584 0.037 0.000 1.181 409 A CA 1.148 53.200 52.037 0.025 0.000 0.623 409 A CB -0.548 18.459 19.000 0.012 0.000 0.818 409 A HN 0.138 nan 8.150 nan 0.000 0.443 410 L N -0.860 120.388 121.223 0.041 0.000 2.179 410 L HA -0.059 4.283 4.340 0.003 0.000 0.208 410 L C 2.387 179.287 176.870 0.050 0.000 1.096 410 L CA 0.714 55.582 54.840 0.047 0.000 0.779 410 L CB -0.393 41.692 42.059 0.044 0.000 0.922 410 L HN 0.349 nan 8.230 nan 0.000 0.443 411 I N 0.191 120.791 120.570 0.049 0.000 2.226 411 I HA -0.276 3.896 4.170 0.003 0.000 0.245 411 I C 2.695 178.828 176.117 0.028 0.000 1.100 411 I CA 1.194 62.522 61.300 0.047 0.000 1.374 411 I CB -0.360 37.672 38.000 0.053 0.000 1.057 411 I HN 0.194 nan 8.210 nan 0.000 0.413 412 A N 0.914 123.750 122.820 0.027 0.000 2.121 412 A HA -0.107 4.215 4.320 0.003 0.000 0.218 412 A C 2.064 179.664 177.584 0.026 0.000 1.154 412 A CA 1.372 53.419 52.037 0.016 0.000 0.679 412 A CB -0.755 18.260 19.000 0.025 0.000 0.795 412 A HN 0.675 nan 8.150 nan 0.000 0.458 413 I N -4.495 116.109 120.570 0.055 0.000 3.976 413 I HA 0.554 4.726 4.170 0.003 0.000 0.337 413 I C 0.783 176.975 176.117 0.125 0.000 1.359 413 I CA -0.237 61.132 61.300 0.115 0.000 1.098 413 I CB 0.050 38.125 38.000 0.125 0.000 1.027 413 I HN 0.107 nan 8.210 nan 0.000 0.394 414 A N 1.297 124.148 122.820 0.051 0.000 2.332 414 A HA 0.214 4.536 4.320 0.003 0.000 0.258 414 A C 0.008 177.553 177.584 -0.066 0.000 1.087 414 A CA -0.265 51.815 52.037 0.073 0.000 0.802 414 A CB -0.036 19.017 19.000 0.088 0.000 1.042 414 A HN 0.484 nan 8.150 nan 0.000 0.489 415 H N 1.323 120.390 119.070 -0.005 0.000 3.001 415 H HA 0.039 4.597 4.556 0.004 0.000 0.334 415 H C -1.620 173.600 175.328 -0.180 0.000 1.034 415 H CA -0.962 55.001 56.048 -0.142 0.000 1.420 415 H CB 0.936 30.839 29.762 0.234 0.000 1.405 415 H HN 0.250 nan 8.280 nan 0.000 0.593 416 P HA -0.154 nan 4.420 nan 0.000 0.217 416 P C 0.818 178.125 177.300 0.012 0.000 1.148 416 P CA 1.347 64.348 63.100 -0.164 0.000 0.828 416 P CB 0.327 31.882 31.700 -0.241 0.000 0.783 417 D N -2.216 118.288 120.400 0.174 0.000 2.310 417 D HA -0.069 4.572 4.640 0.003 0.000 0.212 417 D C 1.050 177.039 176.300 -0.518 0.000 0.965 417 D CA 0.939 54.797 54.000 -0.236 0.000 0.879 417 D CB -0.462 40.041 40.800 -0.495 0.000 0.921 417 D HN 0.263 nan 8.370 nan 0.000 0.510 418 F N -0.266 119.719 119.950 0.058 0.000 2.704 418 F HA 0.275 4.804 4.527 0.002 0.000 0.304 418 F C 2.009 177.823 175.800 0.023 0.000 1.094 418 F CA -0.337 57.679 58.000 0.027 0.000 1.275 418 F CB 0.227 39.240 39.000 0.022 0.000 1.073 418 F HN -0.220 nan 8.300 nan 0.000 0.586 419 R N 0.434 121.010 120.500 0.126 0.000 2.115 419 R HA -0.149 4.193 4.340 0.003 0.000 0.230 419 R C 1.975 178.317 176.300 0.070 0.000 1.111 419 R CA 1.430 57.578 56.100 0.080 0.000 0.976 419 R CB -0.255 30.055 30.300 0.018 0.000 0.870 419 R HN 0.359 nan 8.270 nan 0.000 0.445 420 E N 1.036 121.266 120.200 0.050 0.000 2.047 420 E HA -0.241 4.111 4.350 0.003 0.000 0.191 420 E C 1.895 178.540 176.600 0.074 0.000 0.987 420 E CA 1.309 57.734 56.400 0.042 0.000 0.799 420 E CB 0.145 29.853 29.700 0.014 0.000 0.752 420 E HN 0.287 nan 8.360 nan 0.000 0.449 421 E N 0.225 120.491 120.200 0.109 0.000 2.106 421 E HA -0.170 4.182 4.350 0.003 0.000 0.192 421 E C 2.184 178.931 176.600 0.245 0.000 0.984 421 E CA 0.785 57.286 56.400 0.169 0.000 0.806 421 E CB -0.052 29.768 29.700 0.201 0.000 0.750 421 E HN 0.274 nan 8.360 nan 0.000 0.458 422 L N 0.304 121.638 121.223 0.186 0.000 2.046 422 L HA -0.172 4.169 4.340 0.003 0.000 0.208 422 L C 2.575 179.535 176.870 0.149 0.000 1.077 422 L CA 1.633 56.564 54.840 0.152 0.000 0.747 422 L CB -0.520 41.601 42.059 0.103 0.000 0.896 422 L HN 0.217 nan 8.230 nan 0.000 0.432 423 T N -0.204 114.417 114.554 0.111 0.000 2.833 423 T HA -0.196 4.156 4.350 0.003 0.000 0.269 423 T C 1.794 176.534 174.700 0.067 0.000 1.054 423 T CA 1.658 63.808 62.100 0.084 0.000 1.135 423 T CB -0.126 68.777 68.868 0.059 0.000 0.869 423 T HN 0.458 nan 8.240 nan 0.000 0.466 424 K N 0.474 120.909 120.400 0.059 0.000 2.103 424 K HA -0.099 4.222 4.320 0.003 0.000 0.204 424 K C 1.866 178.421 176.600 -0.075 0.000 1.052 424 K CA 1.430 57.707 56.287 -0.018 0.000 0.945 424 K CB -0.411 32.058 32.500 -0.051 0.000 0.722 424 K HN 0.334 nan 8.250 nan 0.000 0.443 425 H N 0.893 119.950 119.070 -0.021 0.000 2.352 425 H HA -0.110 4.441 4.556 -0.008 0.000 0.299 425 H C 1.989 177.255 175.328 -0.103 0.000 1.097 425 H CA 1.757 57.770 56.048 -0.057 0.000 1.311 425 H CB -0.175 29.562 29.762 -0.041 0.000 1.377 425 H HN 0.174 nan 8.280 nan 0.000 0.504 426 L N 0.562 121.829 121.223 0.073 0.000 2.013 426 L HA -0.223 4.119 4.340 0.003 0.000 0.212 426 L C 2.291 179.151 176.870 -0.017 0.000 1.073 426 L CA 1.771 56.640 54.840 0.048 0.000 0.753 426 L CB -0.264 41.883 42.059 0.147 0.000 0.890 426 L HN -0.017 nan 8.230 nan 0.000 0.432 427 R N -0.191 120.308 120.500 -0.002 0.000 2.073 427 R HA -0.147 4.194 4.340 0.003 0.000 0.229 427 R C 2.325 178.588 176.300 -0.061 0.000 1.120 427 R CA 1.592 57.688 56.100 -0.006 0.000 0.967 427 R CB -0.402 29.897 30.300 -0.003 0.000 0.862 427 R HN 0.390 nan 8.270 nan 0.000 0.436 428 K N 0.121 120.457 120.400 -0.107 0.000 2.074 428 K HA -0.149 4.173 4.320 0.003 0.000 0.209 428 K C 1.986 178.484 176.600 -0.171 0.000 1.048 428 K CA 1.768 57.977 56.287 -0.130 0.000 0.926 428 K CB -0.060 32.342 32.500 -0.164 0.000 0.713 428 K HN 0.051 nan 8.250 nan 0.000 0.444 429 R N -1.573 118.742 120.500 -0.309 0.000 2.062 429 R HA 0.011 4.353 4.340 0.003 0.000 0.229 429 R C 0.945 176.937 176.300 -0.513 0.000 1.128 429 R CA 1.534 57.290 56.100 -0.573 0.000 0.960 429 R CB 0.028 29.649 30.300 -1.132 0.000 0.855 429 R HN 0.210 nan 8.270 nan 0.000 0.432 430 F N -0.538 119.421 119.950 0.016 0.000 2.724 430 F HA 0.401 4.934 4.527 0.010 0.000 0.310 430 F C 0.893 176.697 175.800 0.008 0.000 1.107 430 F CA -0.046 57.961 58.000 0.012 0.000 1.218 430 F CB 0.398 39.406 39.000 0.014 0.000 1.042 430 F HN 0.137 nan 8.300 nan 0.000 0.540 431 G N 0.000 108.865 108.800 0.108 0.000 5.446 431 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 431 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 431 G CA 0.000 45.143 45.100 0.072 0.000 0.502 431 G HN 0.000 nan 8.290 nan 0.000 0.925