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 3lq1_1_A DATA FIRST_RESID 2 DATA SEQUENCE TNHEQVLTDY LAAFIEELVQ AGVKEAIISP GSRSTPLALM MAEHPILKIY DATA SEQUENCE VDVDERSAGF FALGLAKASK RPVVLLCTSG TAAANYFPAV AEANLSQIPL DATA SEQUENCE IVLTADRPHE LRNVGAPQAM DQLHLYGSHV KDFTDMALPE NSEEMLRYAK DATA SEQUENCE WHGSRAVDIA MKTPRGPVHL NFPLREPLVP ILEPSPFXXX XXXXXXXXXY DATA SEQUENCE YTHEVLDDSS IQKMVTECTG KKGVFVVGPI DKKELEQPMV DLAKKLGWPI DATA SEQUENCE LADPLSGLRS YGALDEVVID QYDAFLKEAE IIDKLTPEVV IRFGSMPVSK DATA SEQUENCE PLKNWLEQLS DIRFYVVDPG AAWKDPIKAV TDMIHCDERF LLDIMQQNMP DATA SEQUENCE DDAKDAAWLN GWTSYNKVAR EIVLAEMANX XXXEEGKIVA ELRRLLPDKA DATA SEQUENCE GLFIGNSMPI RDVDTYFSQI DKKIKMLANR GANGIDGVVS SALGASVVFQ DATA SEQUENCE PMFLLIGDLS FYHDMNGLLM AKKYKMNLTI VIVNNDXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XELDFRFAAA FYDADYHEAK SVDELEEAID KASYHKGLDI DATA SEQUENCE IEVK 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.708 174.700 0.013 0.000 1.109 2 T CA 0.000 62.103 62.100 0.006 0.000 1.349 2 T CB 0.000 68.872 68.868 0.006 0.000 0.612 3 N N 1.018 119.730 118.700 0.020 0.000 2.524 3 N HA 0.144 4.890 4.740 0.010 0.000 0.283 3 N C 0.907 176.451 175.510 0.058 0.000 1.142 3 N CA -0.279 52.798 53.050 0.044 0.000 0.984 3 N CB 0.895 39.407 38.487 0.040 0.000 1.155 3 N HN 0.229 nan 8.380 nan 0.000 0.467 4 H N 2.823 121.891 119.070 -0.004 0.000 2.321 4 H HA -0.173 4.390 4.556 0.010 0.000 0.295 4 H C 0.750 176.080 175.328 0.003 0.000 1.102 4 H CA 2.155 58.200 56.048 -0.005 0.000 1.266 4 H CB 0.533 30.292 29.762 -0.006 0.000 1.363 4 H HN 0.703 nan 8.280 nan 0.000 0.492 5 E N -0.340 119.932 120.200 0.121 0.000 2.216 5 E HA -0.116 4.240 4.350 0.010 0.000 0.192 5 E C 2.425 179.033 176.600 0.012 0.000 0.988 5 E CA 0.126 56.570 56.400 0.073 0.000 0.834 5 E CB 0.148 29.903 29.700 0.092 0.000 0.772 5 E HN 0.439 nan 8.360 nan 0.000 0.479 6 Q N 0.591 120.396 119.800 0.008 0.000 2.079 6 Q HA -0.096 4.250 4.340 0.010 0.000 0.200 6 Q C 2.410 178.405 176.000 -0.009 0.000 0.974 6 Q CA 0.801 56.603 55.803 -0.001 0.000 0.840 6 Q CB -0.123 28.617 28.738 0.003 0.000 0.898 6 Q HN 0.183 nan 8.270 nan 0.000 0.430 7 V N 1.367 121.258 119.914 -0.039 0.000 2.255 7 V HA -0.279 3.847 4.120 0.010 0.000 0.247 7 V C 2.449 178.525 176.094 -0.031 0.000 1.051 7 V CA 1.757 64.024 62.300 -0.055 0.000 1.018 7 V CB -0.736 31.005 31.823 -0.137 0.000 0.641 7 V HN 0.280 nan 8.190 nan 0.000 0.445 8 L N -0.106 121.063 121.223 -0.089 0.000 2.079 8 L HA -0.168 4.179 4.340 0.010 0.000 0.210 8 L C 2.383 179.296 176.870 0.073 0.000 1.081 8 L CA 2.568 57.395 54.840 -0.021 0.000 0.752 8 L CB -0.858 41.165 42.059 -0.061 0.000 0.896 8 L HN 0.384 nan 8.230 nan 0.000 0.433 9 T N -0.882 113.694 114.554 0.037 0.000 2.770 9 T HA -0.112 4.244 4.350 0.010 0.000 0.263 9 T C 1.465 176.186 174.700 0.036 0.000 1.039 9 T CA 1.298 63.413 62.100 0.024 0.000 1.142 9 T CB -0.331 68.528 68.868 -0.016 0.000 0.868 9 T HN 0.349 nan 8.240 nan 0.000 0.435 10 D N 0.206 120.639 120.400 0.055 0.000 2.117 10 D HA -0.069 4.577 4.640 0.010 0.000 0.197 10 D C 1.662 178.057 176.300 0.159 0.000 0.987 10 D CA 0.959 55.004 54.000 0.076 0.000 0.829 10 D CB -0.428 40.418 40.800 0.076 0.000 0.961 10 D HN 0.451 nan 8.370 nan 0.000 0.460 11 Y N 1.046 121.386 120.300 0.068 0.000 2.114 11 Y HA -0.151 4.405 4.550 0.010 0.000 0.284 11 Y C 2.229 178.236 175.900 0.178 0.000 1.143 11 Y CA 1.369 59.544 58.100 0.125 0.000 1.135 11 Y CB -0.132 38.389 38.460 0.102 0.000 0.980 11 Y HN -0.096 nan 8.280 nan 0.000 0.499 12 L N -0.626 120.730 121.223 0.223 0.000 2.109 12 L HA -0.144 4.202 4.340 0.010 0.000 0.207 12 L C 2.750 179.750 176.870 0.216 0.000 1.086 12 L CA 0.879 55.815 54.840 0.160 0.000 0.760 12 L CB -0.914 41.225 42.059 0.134 0.000 0.910 12 L HN 0.308 nan 8.230 nan 0.000 0.437 13 A N 0.318 123.244 122.820 0.175 0.000 1.933 13 A HA -0.147 4.179 4.320 0.010 0.000 0.218 13 A C 2.555 180.313 177.584 0.290 0.000 1.175 13 A CA 1.656 53.829 52.037 0.227 0.000 0.628 13 A CB -0.584 18.342 19.000 -0.124 0.000 0.814 13 A HN 0.386 nan 8.150 nan 0.000 0.444 14 A N -1.120 121.809 122.820 0.182 0.000 1.902 14 A HA -0.036 4.291 4.320 0.010 0.000 0.217 14 A C 2.047 179.732 177.584 0.169 0.000 1.181 14 A CA 1.642 53.776 52.037 0.161 0.000 0.623 14 A CB -0.682 18.393 19.000 0.126 0.000 0.818 14 A HN 0.674 nan 8.150 nan 0.000 0.443 15 F N 0.528 120.484 119.950 0.011 0.000 2.084 15 F HA -0.095 4.438 4.527 0.010 0.000 0.296 15 F C 1.971 177.784 175.800 0.022 0.000 1.111 15 F CA 1.713 59.713 58.000 -0.000 0.000 1.224 15 F CB -0.318 38.667 39.000 -0.024 0.000 0.991 15 F HN 0.158 nan 8.300 nan 0.000 0.471 16 I N 0.250 120.851 120.570 0.052 0.000 2.226 16 I HA -0.253 3.923 4.170 0.010 0.000 0.245 16 I C 2.351 178.368 176.117 -0.167 0.000 1.100 16 I CA 1.627 62.872 61.300 -0.092 0.000 1.374 16 I CB -0.541 37.526 38.000 0.111 0.000 1.057 16 I HN 0.174 nan 8.210 nan 0.000 0.413 17 E N 1.159 121.395 120.200 0.059 0.000 2.085 17 E HA -0.250 4.107 4.350 0.010 0.000 0.194 17 E C 2.044 178.611 176.600 -0.054 0.000 0.994 17 E CA 1.472 57.920 56.400 0.079 0.000 0.801 17 E CB -0.068 29.794 29.700 0.271 0.000 0.743 17 E HN 0.272 nan 8.360 nan 0.000 0.453 18 E N 0.019 120.161 120.200 -0.097 0.000 2.150 18 E HA -0.099 4.257 4.350 0.010 0.000 0.193 18 E C 2.225 178.687 176.600 -0.231 0.000 0.985 18 E CA 0.603 56.918 56.400 -0.141 0.000 0.814 18 E CB -0.209 29.418 29.700 -0.122 0.000 0.752 18 E HN 0.376 nan 8.360 nan 0.000 0.466 19 L N 0.125 121.134 121.223 -0.356 0.000 2.012 19 L HA -0.189 4.157 4.340 0.010 0.000 0.210 19 L C 2.497 179.207 176.870 -0.267 0.000 1.073 19 L CA 1.000 55.628 54.840 -0.353 0.000 0.748 19 L CB -0.650 41.143 42.059 -0.442 0.000 0.891 19 L HN 0.006 nan 8.230 nan 0.000 0.431 20 V N -0.774 118.958 119.914 -0.304 0.000 2.427 20 V HA -0.285 3.841 4.120 0.010 0.000 0.248 20 V C 2.342 178.339 176.094 -0.162 0.000 1.051 20 V CA 1.584 63.715 62.300 -0.282 0.000 1.048 20 V CB -0.542 30.986 31.823 -0.491 0.000 0.666 20 V HN 0.470 nan 8.190 nan 0.000 0.456 21 Q N -0.517 119.206 119.800 -0.127 0.000 2.291 21 Q HA -0.022 4.324 4.340 0.010 0.000 0.205 21 Q C 1.987 177.931 176.000 -0.093 0.000 0.970 21 Q CA 1.213 56.969 55.803 -0.080 0.000 0.876 21 Q CB -0.105 28.604 28.738 -0.049 0.000 0.935 21 Q HN 0.681 nan 8.270 nan 0.000 0.455 22 A N -1.297 121.450 122.820 -0.122 0.000 2.308 22 A HA 0.381 4.707 4.320 0.010 0.000 0.217 22 A C 1.206 178.724 177.584 -0.110 0.000 1.216 22 A CA 0.704 52.669 52.037 -0.121 0.000 0.864 22 A CB 0.339 19.255 19.000 -0.140 0.000 0.902 22 A HN 0.419 nan 8.150 nan 0.000 0.499 23 G N -1.751 106.986 108.800 -0.105 0.000 2.205 23 G HA2 -0.128 3.838 3.960 0.010 0.000 0.180 23 G HA3 -0.128 3.838 3.960 0.010 0.000 0.180 23 G C 0.033 174.882 174.900 -0.085 0.000 1.004 23 G CA -0.100 44.952 45.100 -0.080 0.000 0.670 23 G HN 0.609 nan 8.290 nan 0.000 0.496 24 V N 2.194 122.037 119.914 -0.117 0.000 2.470 24 V HA 0.337 4.463 4.120 0.010 0.000 0.276 24 V C 1.206 177.226 176.094 -0.123 0.000 1.040 24 V CA 0.377 62.606 62.300 -0.119 0.000 1.008 24 V CB 1.398 33.133 31.823 -0.147 0.000 0.990 24 V HN 0.249 nan 8.190 nan 0.000 0.477 25 K N 2.794 123.144 120.400 -0.085 0.000 2.399 25 K HA 0.268 4.594 4.320 0.010 0.000 0.196 25 K C 0.162 176.740 176.600 -0.037 0.000 1.103 25 K CA 0.202 56.448 56.287 -0.068 0.000 0.986 25 K CB 1.037 33.511 32.500 -0.044 0.000 0.952 25 K HN 0.647 nan 8.250 nan 0.000 0.541 26 E N 0.115 120.305 120.200 -0.016 0.000 2.238 26 E HA 0.544 4.900 4.350 0.010 0.000 0.267 26 E C -1.462 175.162 176.600 0.039 0.000 0.887 26 E CA -0.531 55.903 56.400 0.057 0.000 0.769 26 E CB 2.242 32.001 29.700 0.099 0.000 1.187 26 E HN 0.140 nan 8.360 nan 0.000 0.416 27 A N 2.938 125.811 122.820 0.088 0.000 2.371 27 A HA 0.651 4.977 4.320 0.010 0.000 0.311 27 A C -1.160 176.509 177.584 0.142 0.000 1.068 27 A CA -0.712 51.368 52.037 0.073 0.000 0.744 27 A CB 0.806 19.825 19.000 0.033 0.000 1.239 27 A HN 0.494 nan 8.150 nan 0.000 0.435 28 I N 3.673 124.312 120.570 0.115 0.000 2.371 28 I HA 0.332 4.509 4.170 0.010 0.000 0.282 28 I C -0.415 175.779 176.117 0.129 0.000 1.031 28 I CA -0.187 61.194 61.300 0.135 0.000 1.180 28 I CB 0.316 38.391 38.000 0.126 0.000 1.336 28 I HN 0.484 nan 8.210 nan 0.000 0.467 29 I N 4.342 124.989 120.570 0.129 0.000 2.385 29 I HA 0.319 4.495 4.170 0.010 0.000 0.294 29 I C 0.394 176.589 176.117 0.129 0.000 0.988 29 I CA -0.181 61.196 61.300 0.129 0.000 1.265 29 I CB 1.628 39.690 38.000 0.104 0.000 1.388 29 I HN 0.453 nan 8.210 nan 0.000 0.480 30 S N 7.096 122.880 115.700 0.140 0.000 2.472 30 S HA 0.506 4.982 4.470 0.010 0.000 0.303 30 S C -2.355 172.291 174.600 0.077 0.000 1.099 30 S CA -1.168 57.095 58.200 0.106 0.000 1.077 30 S CB 1.773 65.037 63.200 0.106 0.000 1.031 30 S HN 0.426 nan 8.310 nan 0.000 0.487 31 P HA 0.641 nan 4.420 nan 0.000 0.276 31 P C -0.039 177.284 177.300 0.038 0.000 1.252 31 P CA -0.175 62.955 63.100 0.049 0.000 0.802 31 P CB 0.970 32.697 31.700 0.044 0.000 1.035 32 G N -0.866 107.955 108.800 0.036 0.000 2.321 32 G HA2 0.169 4.135 3.960 0.010 0.000 0.298 32 G HA3 0.169 4.135 3.960 0.010 0.000 0.298 32 G C 0.483 175.401 174.900 0.031 0.000 1.385 32 G CA -0.224 44.893 45.100 0.029 0.000 0.856 32 G HN 0.243 nan 8.290 nan 0.000 0.584 33 S N -0.525 115.191 115.700 0.027 0.000 2.348 33 S HA -0.109 4.367 4.470 0.010 0.000 0.221 33 S C 2.379 177.001 174.600 0.035 0.000 1.033 33 S CA 1.614 59.831 58.200 0.029 0.000 1.010 33 S CB -0.190 63.025 63.200 0.024 0.000 0.891 33 S HN 0.484 nan 8.310 nan 0.000 0.442 34 R N 1.461 121.983 120.500 0.037 0.000 2.200 34 R HA 0.135 4.481 4.340 0.010 0.000 0.208 34 R C 2.408 178.738 176.300 0.050 0.000 1.033 34 R CA 0.959 57.087 56.100 0.046 0.000 1.000 34 R CB -0.577 29.752 30.300 0.047 0.000 0.906 34 R HN 0.542 nan 8.270 nan 0.000 0.462 35 S N -1.566 114.163 115.700 0.048 0.000 2.527 35 S HA -0.016 4.460 4.470 0.010 0.000 0.222 35 S C 1.533 176.160 174.600 0.045 0.000 0.985 35 S CA 0.750 58.980 58.200 0.050 0.000 0.921 35 S CB -0.137 63.099 63.200 0.060 0.000 0.772 35 S HN 0.141 nan 8.310 nan 0.000 0.529 36 T N 3.830 118.411 114.554 0.045 0.000 2.665 36 T HA -0.058 4.298 4.350 0.010 0.000 0.268 36 T C -0.518 174.210 174.700 0.047 0.000 1.035 36 T CA 1.815 63.942 62.100 0.045 0.000 1.151 36 T CB -1.581 67.312 68.868 0.042 0.000 0.862 36 T HN 0.505 nan 8.240 nan 0.000 0.438 37 P HA 0.073 nan 4.420 nan 0.000 0.219 37 P C 1.579 178.908 177.300 0.048 0.000 1.150 37 P CA 0.817 63.947 63.100 0.049 0.000 0.814 37 P CB -0.194 31.537 31.700 0.052 0.000 0.787 38 L N -0.632 120.605 121.223 0.023 0.000 2.156 38 L HA -0.046 4.300 4.340 0.010 0.000 0.208 38 L C 2.717 179.614 176.870 0.045 0.000 1.095 38 L CA 1.376 56.219 54.840 0.006 0.000 0.770 38 L CB -0.921 41.096 42.059 -0.070 0.000 0.914 38 L HN -0.070 nan 8.230 nan 0.000 0.439 39 A N -0.319 122.532 122.820 0.051 0.000 1.897 39 A HA -0.088 4.239 4.320 0.010 0.000 0.215 39 A C 2.207 179.834 177.584 0.072 0.000 1.181 39 A CA 1.036 53.110 52.037 0.062 0.000 0.620 39 A CB -0.532 18.504 19.000 0.061 0.000 0.821 39 A HN 0.317 nan 8.150 nan 0.000 0.443 40 L N -1.454 119.812 121.223 0.072 0.000 2.056 40 L HA -0.121 4.225 4.340 0.010 0.000 0.207 40 L C 2.798 179.736 176.870 0.114 0.000 1.078 40 L CA 1.538 56.425 54.840 0.079 0.000 0.749 40 L CB -0.294 41.805 42.059 0.067 0.000 0.901 40 L HN 0.443 nan 8.230 nan 0.000 0.433 41 M N -1.335 118.349 119.600 0.139 0.000 2.349 41 M HA -0.123 4.363 4.480 0.010 0.000 0.266 41 M C 2.237 178.721 176.300 0.306 0.000 1.076 41 M CA 1.241 56.684 55.300 0.239 0.000 1.126 41 M CB 0.168 32.904 32.600 0.226 0.000 1.392 41 M HN 0.236 nan 8.290 nan 0.000 0.440 42 M N -0.833 118.868 119.600 0.168 0.000 2.175 42 M HA -0.108 4.378 4.480 0.010 0.000 0.264 42 M C 2.238 178.585 176.300 0.079 0.000 1.063 42 M CA 1.451 56.802 55.300 0.085 0.000 1.119 42 M CB -0.436 32.186 32.600 0.037 0.000 1.377 42 M HN 0.356 nan 8.290 nan 0.000 0.415 43 A N -0.146 122.730 122.820 0.094 0.000 1.972 43 A HA -0.133 4.193 4.320 0.010 0.000 0.219 43 A C 1.993 179.636 177.584 0.099 0.000 1.169 43 A CA 1.338 53.422 52.037 0.077 0.000 0.635 43 A CB -0.446 18.596 19.000 0.069 0.000 0.810 43 A HN 0.347 nan 8.150 nan 0.000 0.446 44 E N -0.290 120.009 120.200 0.164 0.000 2.347 44 E HA -0.087 4.269 4.350 0.010 0.000 0.196 44 E C 0.169 176.892 176.600 0.205 0.000 1.008 44 E CA 0.100 56.623 56.400 0.205 0.000 0.852 44 E CB -0.305 29.557 29.700 0.270 0.000 0.783 44 E HN 0.663 nan 8.360 nan 0.000 0.505 45 H N 1.982 121.039 119.070 -0.021 0.000 2.975 45 H HA 0.006 4.568 4.556 0.010 0.000 0.303 45 H C -1.445 173.786 175.328 -0.161 0.000 1.023 45 H CA -1.367 54.475 56.048 -0.342 0.000 1.473 45 H CB 1.310 30.680 29.762 -0.653 0.000 1.498 45 H HN -0.075 nan 8.280 nan 0.000 0.549 46 P HA -0.153 nan 4.420 nan 0.000 0.215 46 P C 1.520 178.839 177.300 0.032 0.000 1.153 46 P CA 1.251 64.319 63.100 -0.053 0.000 0.853 46 P CB 0.450 32.083 31.700 -0.110 0.000 0.788 47 I N -1.612 119.039 120.570 0.135 0.000 2.703 47 I HA -0.036 4.140 4.170 0.010 0.000 0.259 47 I C 1.290 177.427 176.117 0.032 0.000 1.151 47 I CA -0.139 61.211 61.300 0.083 0.000 1.470 47 I CB -0.396 37.654 38.000 0.083 0.000 1.112 47 I HN -0.109 nan 8.210 nan 0.000 0.437 48 L N 2.864 124.106 121.223 0.030 0.000 2.433 48 L HA 0.113 4.460 4.340 0.010 0.000 0.275 48 L C 0.381 177.226 176.870 -0.041 0.000 1.128 48 L CA 0.500 55.287 54.840 -0.087 0.000 0.875 48 L CB -0.110 41.808 42.059 -0.235 0.000 1.171 48 L HN 0.025 nan 8.230 nan 0.000 0.463 49 K N 4.651 125.028 120.400 -0.037 0.000 2.144 49 K HA 0.564 4.890 4.320 0.010 0.000 0.270 49 K C -0.993 175.575 176.600 -0.053 0.000 1.005 49 K CA -0.459 55.792 56.287 -0.059 0.000 0.932 49 K CB 0.757 33.228 32.500 -0.049 0.000 1.021 49 K HN 0.652 nan 8.250 nan 0.000 0.462 50 I N 3.425 123.904 120.570 -0.152 0.000 2.582 50 I HA 0.270 4.447 4.170 0.010 0.000 0.292 50 I C -1.433 174.511 176.117 -0.289 0.000 1.066 50 I CA -0.743 60.505 61.300 -0.086 0.000 1.053 50 I CB 1.552 39.546 38.000 -0.010 0.000 1.241 50 I HN 0.586 nan 8.210 nan 0.000 0.421 51 Y N 4.873 125.108 120.300 -0.107 0.000 2.376 51 Y HA 0.563 5.118 4.550 0.010 0.000 0.340 51 Y C -0.369 175.503 175.900 -0.047 0.000 0.965 51 Y CA -1.067 56.874 58.100 -0.265 0.000 1.078 51 Y CB 1.955 40.169 38.460 -0.411 0.000 1.193 51 Y HN 0.079 nan 8.280 nan 0.000 0.452 52 V N 3.498 123.566 119.914 0.257 0.000 2.350 52 V HA 0.234 4.360 4.120 0.010 0.000 0.276 52 V C -0.712 175.462 176.094 0.134 0.000 1.028 52 V CA -0.509 61.900 62.300 0.181 0.000 0.860 52 V CB 1.175 33.094 31.823 0.160 0.000 0.990 52 V HN 0.683 nan 8.190 nan 0.000 0.453 53 D N 3.560 123.999 120.400 0.066 0.000 2.481 53 D HA 0.291 4.937 4.640 0.010 0.000 0.246 53 D C 0.740 177.078 176.300 0.064 0.000 1.109 53 D CA -0.385 53.633 54.000 0.030 0.000 0.845 53 D CB 2.336 43.117 40.800 -0.033 0.000 1.160 53 D HN 0.345 nan 8.370 nan 0.000 0.534 54 V N 0.825 120.774 119.914 0.059 0.000 2.871 54 V HA 0.077 4.203 4.120 0.010 0.000 0.256 54 V C 0.774 176.903 176.094 0.059 0.000 1.082 54 V CA 0.458 62.793 62.300 0.058 0.000 1.105 54 V CB -0.217 31.637 31.823 0.052 0.000 0.713 54 V HN 0.373 nan 8.190 nan 0.000 0.473 55 D N 0.704 121.143 120.400 0.065 0.000 2.313 55 D HA 0.197 4.843 4.640 0.010 0.000 0.239 55 D C 0.879 177.243 176.300 0.106 0.000 1.142 55 D CA -0.098 53.946 54.000 0.073 0.000 0.847 55 D CB 1.868 42.710 40.800 0.070 0.000 1.082 55 D HN 0.285 nan 8.370 nan 0.000 0.480 56 E N 2.479 122.737 120.200 0.096 0.000 2.150 56 E HA -0.111 4.246 4.350 0.010 0.000 0.193 56 E C 1.806 178.561 176.600 0.260 0.000 0.985 56 E CA 0.697 57.182 56.400 0.142 0.000 0.814 56 E CB 0.136 29.784 29.700 -0.087 0.000 0.752 56 E HN 0.436 nan 8.360 nan 0.000 0.466 57 R N 0.192 120.816 120.500 0.207 0.000 2.073 57 R HA -0.124 4.222 4.340 0.010 0.000 0.234 57 R C 2.393 178.905 176.300 0.353 0.000 1.134 57 R CA 1.666 57.934 56.100 0.279 0.000 0.952 57 R CB -0.398 30.056 30.300 0.257 0.000 0.850 57 R HN 0.167 nan 8.270 nan 0.000 0.433 58 S N -0.260 115.594 115.700 0.256 0.000 2.382 58 S HA -0.117 4.359 4.470 0.010 0.000 0.228 58 S C 1.963 176.704 174.600 0.234 0.000 1.027 58 S CA 1.187 59.523 58.200 0.227 0.000 0.991 58 S CB -0.220 63.044 63.200 0.106 0.000 0.823 58 S HN 0.530 nan 8.310 nan 0.000 0.469 59 A N 0.851 123.793 122.820 0.203 0.000 1.902 59 A HA 0.138 4.464 4.320 0.010 0.000 0.217 59 A C 2.364 180.039 177.584 0.151 0.000 1.181 59 A CA 1.766 53.914 52.037 0.185 0.000 0.623 59 A CB -1.676 17.462 19.000 0.230 0.000 0.818 59 A HN 0.640 nan 8.150 nan 0.000 0.443 60 G N -1.293 107.573 108.800 0.109 0.000 2.421 60 G HA2 -0.168 3.798 3.960 0.010 0.000 0.216 60 G HA3 -0.168 3.798 3.960 0.010 0.000 0.216 60 G C 1.383 176.175 174.900 -0.179 0.000 1.171 60 G CA 1.071 46.075 45.100 -0.160 0.000 0.775 60 G HN 0.468 nan 8.290 nan 0.000 0.543 61 F N -0.656 119.315 119.950 0.034 0.000 2.325 61 F HA 0.175 4.709 4.527 0.011 0.000 0.299 61 F C 2.161 177.956 175.800 -0.008 0.000 1.090 61 F CA 0.399 58.399 58.000 0.001 0.000 1.392 61 F CB -0.197 38.799 39.000 -0.007 0.000 1.053 61 F HN 0.142 nan 8.300 nan 0.000 0.521 62 F N 0.727 120.710 119.950 0.056 0.000 2.102 62 F HA -0.186 4.347 4.527 0.010 0.000 0.298 62 F C 2.405 178.138 175.800 -0.113 0.000 1.105 62 F CA 1.421 59.387 58.000 -0.057 0.000 1.239 62 F CB -0.530 38.424 39.000 -0.077 0.000 0.991 62 F HN -0.088 nan 8.300 nan 0.000 0.474 63 A N 0.352 123.195 122.820 0.039 0.000 1.883 63 A HA -0.203 4.123 4.320 0.010 0.000 0.217 63 A C 2.113 179.615 177.584 -0.138 0.000 1.186 63 A CA 1.772 53.758 52.037 -0.086 0.000 0.624 63 A CB -1.338 17.610 19.000 -0.087 0.000 0.822 63 A HN 0.530 nan 8.150 nan 0.000 0.444 64 L N -0.007 121.151 121.223 -0.108 0.000 1.971 64 L HA -0.149 4.197 4.340 0.010 0.000 0.215 64 L C 2.478 179.322 176.870 -0.044 0.000 1.072 64 L CA 2.617 57.415 54.840 -0.071 0.000 0.758 64 L CB -0.910 41.126 42.059 -0.038 0.000 0.889 64 L HN 0.331 nan 8.230 nan 0.000 0.433 65 G N -0.736 108.025 108.800 -0.065 0.000 2.418 65 G HA2 -0.286 3.680 3.960 0.010 0.000 0.217 65 G HA3 -0.286 3.680 3.960 0.010 0.000 0.217 65 G C 1.547 176.363 174.900 -0.140 0.000 1.158 65 G CA 0.926 45.988 45.100 -0.063 0.000 0.771 65 G HN 0.412 nan 8.290 nan 0.000 0.545 66 L N 1.232 122.273 121.223 -0.304 0.000 2.093 66 L HA 0.232 4.578 4.340 0.010 0.000 0.208 66 L C 2.889 179.655 176.870 -0.173 0.000 1.085 66 L CA 2.125 56.775 54.840 -0.316 0.000 0.755 66 L CB -0.602 41.175 42.059 -0.471 0.000 0.904 66 L HN 0.208 nan 8.230 nan 0.000 0.435 67 A N -0.975 121.769 122.820 -0.128 0.000 2.016 67 A HA -0.129 4.197 4.320 0.010 0.000 0.217 67 A C 2.405 179.971 177.584 -0.031 0.000 1.162 67 A CA 1.282 53.273 52.037 -0.076 0.000 0.662 67 A CB -0.495 18.463 19.000 -0.070 0.000 0.812 67 A HN 0.457 nan 8.150 nan 0.000 0.450 68 K N -0.041 120.356 120.400 -0.006 0.000 2.057 68 K HA -0.032 4.294 4.320 0.010 0.000 0.206 68 K C 2.022 178.667 176.600 0.076 0.000 1.050 68 K CA 1.164 57.476 56.287 0.042 0.000 0.935 68 K CB -0.233 32.316 32.500 0.081 0.000 0.715 68 K HN 0.352 nan 8.250 nan 0.000 0.439 69 A N 0.626 123.496 122.820 0.082 0.000 1.970 69 A HA -0.064 4.262 4.320 0.010 0.000 0.216 69 A C 1.917 179.507 177.584 0.010 0.000 1.170 69 A CA 1.625 53.766 52.037 0.174 0.000 0.645 69 A CB -0.205 18.890 19.000 0.159 0.000 0.816 69 A HN 0.490 nan 8.150 nan 0.000 0.447 70 S N -1.874 113.785 115.700 -0.069 0.000 2.511 70 S HA 0.129 4.605 4.470 0.010 0.000 0.214 70 S C 0.604 175.172 174.600 -0.054 0.000 0.997 70 S CA 0.454 58.588 58.200 -0.111 0.000 0.908 70 S CB 0.134 63.253 63.200 -0.136 0.000 0.803 70 S HN 0.381 nan 8.310 nan 0.000 0.504 71 K N 0.395 120.783 120.400 -0.020 0.000 3.088 71 K HA -0.190 4.136 4.320 0.010 0.000 0.273 71 K C -0.145 176.450 176.600 -0.009 0.000 1.111 71 K CA 0.704 56.988 56.287 -0.004 0.000 0.803 71 K CB -1.975 30.528 32.500 0.005 0.000 1.226 71 K HN 0.600 nan 8.250 nan 0.000 0.485 72 R N 1.035 121.517 120.500 -0.030 0.000 2.604 72 R HA 0.293 4.639 4.340 0.010 0.000 0.287 72 R C -2.310 173.966 176.300 -0.039 0.000 0.970 72 R CA -1.979 54.101 56.100 -0.034 0.000 0.946 72 R CB 1.348 31.617 30.300 -0.052 0.000 1.127 72 R HN -0.176 nan 8.270 nan 0.000 0.473 73 P HA 0.086 nan 4.420 nan 0.000 0.276 73 P C -0.986 176.279 177.300 -0.059 0.000 1.235 73 P CA -0.147 62.925 63.100 -0.047 0.000 0.772 73 P CB 1.200 32.869 31.700 -0.051 0.000 0.871 74 V N 4.744 124.621 119.914 -0.060 0.000 2.487 74 V HA 0.192 4.318 4.120 0.010 0.000 0.298 74 V C 0.465 176.526 176.094 -0.054 0.000 1.028 74 V CA -0.917 61.346 62.300 -0.062 0.000 0.860 74 V CB 2.310 34.085 31.823 -0.079 0.000 0.991 74 V HN 0.272 nan 8.190 nan 0.000 0.427 75 V N 6.434 126.326 119.914 -0.037 0.000 2.583 75 V HA 0.346 4.473 4.120 0.010 0.000 0.287 75 V C 0.034 176.119 176.094 -0.014 0.000 1.051 75 V CA -0.051 62.240 62.300 -0.014 0.000 1.010 75 V CB 1.395 33.216 31.823 -0.004 0.000 0.988 75 V HN 0.601 nan 8.190 nan 0.000 0.478 76 L N 5.438 126.642 121.223 -0.032 0.000 2.334 76 L HA 0.684 5.030 4.340 0.010 0.000 0.276 76 L C -0.784 176.161 176.870 0.127 0.000 1.014 76 L CA -0.624 54.187 54.840 -0.050 0.000 0.815 76 L CB 1.843 43.646 42.059 -0.426 0.000 1.268 76 L HN 0.495 nan 8.230 nan 0.000 0.428 77 L N 3.996 125.357 121.223 0.231 0.000 2.476 77 L HA 0.675 5.021 4.340 0.010 0.000 0.269 77 L C -0.715 176.327 176.870 0.287 0.000 0.965 77 L CA -0.101 54.893 54.840 0.256 0.000 0.845 77 L CB 1.477 43.624 42.059 0.148 0.000 1.259 77 L HN 0.846 nan 8.230 nan 0.000 0.403 78 C N 0.527 119.980 119.300 0.255 0.000 3.213 78 C HA 0.877 5.343 4.460 0.010 0.000 0.319 78 C C 0.408 175.440 174.990 0.070 0.000 1.386 78 C CA -0.413 58.667 59.018 0.103 0.000 1.494 78 C CB 1.463 29.126 27.740 -0.127 0.000 1.905 78 C HN 0.933 nan 8.230 nan 0.000 0.456 79 T N 0.691 115.261 114.554 0.027 0.000 2.810 79 T HA 0.593 4.949 4.350 0.010 0.000 0.277 79 T C 0.566 175.277 174.700 0.019 0.000 0.973 79 T CA 0.423 62.542 62.100 0.032 0.000 0.949 79 T CB 0.541 69.424 68.868 0.025 0.000 1.075 79 T HN 1.517 nan 8.240 nan 0.000 0.537 80 S N 0.149 115.864 115.700 0.025 0.000 2.585 80 S HA 0.626 5.102 4.470 0.010 0.000 0.273 80 S C 0.766 175.362 174.600 -0.006 0.000 1.339 80 S CA 0.040 58.250 58.200 0.016 0.000 1.028 80 S CB 0.216 63.429 63.200 0.021 0.000 0.906 80 S HN 1.661 nan 8.310 nan 0.000 0.528 81 G N 1.324 110.115 108.800 -0.016 0.000 2.512 81 G HA2 -0.190 3.776 3.960 0.010 0.000 0.210 81 G HA3 -0.190 3.776 3.960 0.010 0.000 0.210 81 G C 0.638 175.512 174.900 -0.043 0.000 1.295 81 G CA 0.564 45.648 45.100 -0.027 0.000 0.934 81 G HN 1.880 nan 8.290 nan 0.000 0.554 82 T N -1.024 113.508 114.554 -0.037 0.000 2.918 82 T HA 0.123 4.479 4.350 0.010 0.000 0.271 82 T C 2.544 177.209 174.700 -0.058 0.000 1.104 82 T CA 2.717 64.794 62.100 -0.039 0.000 1.114 82 T CB -0.526 68.331 68.868 -0.018 0.000 0.855 82 T HN 2.137 nan 8.240 nan 0.000 0.518 83 A N 2.031 124.804 122.820 -0.078 0.000 1.917 83 A HA 0.179 4.505 4.320 0.010 0.000 0.219 83 A C 2.882 180.299 177.584 -0.279 0.000 1.182 83 A CA 2.085 54.036 52.037 -0.143 0.000 0.633 83 A CB -1.479 17.449 19.000 -0.120 0.000 0.819 83 A HN 0.818 nan 8.150 nan 0.000 0.448 84 A N -0.429 122.268 122.820 -0.205 0.000 1.972 84 A HA 0.193 4.519 4.320 0.010 0.000 0.219 84 A C 2.413 179.968 177.584 -0.049 0.000 1.169 84 A CA 1.924 53.857 52.037 -0.174 0.000 0.635 84 A CB -0.846 18.124 19.000 -0.050 0.000 0.810 84 A HN 1.115 nan 8.150 nan 0.000 0.446 85 A N -0.107 122.677 122.820 -0.060 0.000 2.066 85 A HA -0.104 4.222 4.320 0.010 0.000 0.218 85 A C 1.792 179.458 177.584 0.137 0.000 1.157 85 A CA 1.171 53.215 52.037 0.011 0.000 0.670 85 A CB -0.565 18.416 19.000 -0.032 0.000 0.804 85 A HN 0.628 nan 8.150 nan 0.000 0.453 86 N N -1.243 117.493 118.700 0.059 0.000 2.459 86 N HA -0.071 4.675 4.740 0.010 0.000 0.181 86 N C 0.992 176.639 175.510 0.229 0.000 1.046 86 N CA 0.777 53.895 53.050 0.113 0.000 0.904 86 N CB -0.204 38.306 38.487 0.039 0.000 0.964 86 N HN 0.750 nan 8.380 nan 0.000 0.444 87 Y N -0.574 119.813 120.300 0.146 0.000 2.509 87 Y HA -0.121 4.435 4.550 0.010 0.000 0.293 87 Y C 2.047 177.958 175.900 0.018 0.000 1.133 87 Y CA -0.326 57.794 58.100 0.034 0.000 1.283 87 Y CB -0.004 38.453 38.460 -0.004 0.000 1.001 87 Y HN -0.032 nan 8.280 nan 0.000 0.555 88 F N 1.906 121.955 119.950 0.165 0.000 2.095 88 F HA -0.134 4.399 4.527 0.010 0.000 0.298 88 F C -0.799 174.965 175.800 -0.059 0.000 1.104 88 F CA 0.671 58.721 58.000 0.082 0.000 1.232 88 F CB -1.723 37.372 39.000 0.158 0.000 0.987 88 F HN 0.001 nan 8.300 nan 0.000 0.475 89 P HA -0.115 nan 4.420 nan 0.000 0.216 89 P C 1.559 178.684 177.300 -0.292 0.000 1.153 89 P CA 2.304 65.335 63.100 -0.114 0.000 0.848 89 P CB -0.297 31.507 31.700 0.174 0.000 0.787 90 A N -0.759 121.685 122.820 -0.627 0.000 1.968 90 A HA -0.089 4.237 4.320 0.010 0.000 0.217 90 A C 2.315 179.658 177.584 -0.403 0.000 1.169 90 A CA 1.298 52.820 52.037 -0.858 0.000 0.638 90 A CB -1.562 16.784 19.000 -1.089 0.000 0.812 90 A HN 0.019 nan 8.150 nan 0.000 0.446 91 V N -0.164 119.568 119.914 -0.303 0.000 2.358 91 V HA -0.223 3.903 4.120 0.010 0.000 0.246 91 V C 3.052 179.091 176.094 -0.092 0.000 1.047 91 V CA 1.857 64.023 62.300 -0.223 0.000 1.035 91 V CB -1.036 30.575 31.823 -0.354 0.000 0.658 91 V HN 0.595 nan 8.190 nan 0.000 0.452 92 A N -0.171 122.569 122.820 -0.133 0.000 1.933 92 A HA -0.255 4.071 4.320 0.010 0.000 0.218 92 A C 2.170 179.758 177.584 0.007 0.000 1.175 92 A CA 2.097 54.101 52.037 -0.056 0.000 0.628 92 A CB -0.459 18.333 19.000 -0.347 0.000 0.814 92 A HN 0.564 nan 8.150 nan 0.000 0.444 93 E N 0.329 120.501 120.200 -0.047 0.000 2.047 93 E HA -0.023 4.334 4.350 0.010 0.000 0.191 93 E C 2.017 178.622 176.600 0.008 0.000 0.987 93 E CA 1.569 57.975 56.400 0.009 0.000 0.799 93 E CB -0.528 29.201 29.700 0.049 0.000 0.752 93 E HN 0.437 nan 8.360 nan 0.000 0.449 94 A N 0.604 123.402 122.820 -0.038 0.000 1.972 94 A HA -0.234 4.092 4.320 0.010 0.000 0.219 94 A C 2.140 179.729 177.584 0.009 0.000 1.169 94 A CA 1.850 53.871 52.037 -0.027 0.000 0.635 94 A CB -0.961 17.994 19.000 -0.074 0.000 0.810 94 A HN 0.386 nan 8.150 nan 0.000 0.446 95 N N 0.127 118.845 118.700 0.031 0.000 2.058 95 N HA -0.097 4.649 4.740 0.010 0.000 0.191 95 N C 1.488 177.029 175.510 0.052 0.000 1.037 95 N CA 1.918 55.003 53.050 0.059 0.000 0.848 95 N CB -0.384 38.169 38.487 0.109 0.000 1.021 95 N HN 0.457 nan 8.380 nan 0.000 0.422 96 L N -0.868 120.388 121.223 0.055 0.000 2.240 96 L HA 0.102 4.449 4.340 0.010 0.000 0.211 96 L C 1.529 178.427 176.870 0.047 0.000 1.106 96 L CA 0.587 55.458 54.840 0.052 0.000 0.793 96 L CB -0.084 42.010 42.059 0.057 0.000 0.927 96 L HN 0.084 nan 8.230 nan 0.000 0.446 97 S N -0.963 114.763 115.700 0.043 0.000 2.605 97 S HA 0.058 4.534 4.470 0.010 0.000 0.217 97 S C 0.192 174.813 174.600 0.035 0.000 0.958 97 S CA -0.199 58.025 58.200 0.040 0.000 0.919 97 S CB 0.073 63.299 63.200 0.044 0.000 0.780 97 S HN 0.356 nan 8.310 nan 0.000 0.507 98 Q N 0.429 120.249 119.800 0.034 0.000 2.460 98 Q HA -0.164 4.182 4.340 0.010 0.000 0.311 98 Q C -0.927 175.087 176.000 0.023 0.000 1.396 98 Q CA 0.536 56.358 55.803 0.031 0.000 0.838 98 Q CB -1.522 27.238 28.738 0.037 0.000 1.140 98 Q HN 0.536 nan 8.270 nan 0.000 0.415 99 I N 1.612 122.190 120.570 0.013 0.000 2.362 99 I HA 0.283 4.459 4.170 0.010 0.000 0.289 99 I C -1.856 174.254 176.117 -0.013 0.000 0.994 99 I CA -2.439 58.861 61.300 0.001 0.000 1.158 99 I CB 1.527 39.525 38.000 -0.003 0.000 1.315 99 I HN -0.089 nan 8.210 nan 0.000 0.451 100 P HA 0.183 nan 4.420 nan 0.000 0.244 100 P C -0.766 176.513 177.300 -0.035 0.000 1.769 100 P CA 0.072 63.162 63.100 -0.017 0.000 1.102 100 P CB -0.106 31.587 31.700 -0.011 0.000 1.937 101 L N 4.112 125.308 121.223 -0.046 0.000 2.275 101 L HA 0.394 4.740 4.340 0.010 0.000 0.288 101 L C 0.862 177.710 176.870 -0.037 0.000 1.046 101 L CA -0.957 53.840 54.840 -0.071 0.000 0.805 101 L CB 1.230 43.211 42.059 -0.130 0.000 1.193 101 L HN 0.123 nan 8.230 nan 0.000 0.426 102 I N 4.968 125.524 120.570 -0.023 0.000 2.269 102 I HA 0.102 4.278 4.170 0.010 0.000 0.293 102 I C 0.245 176.396 176.117 0.057 0.000 1.106 102 I CA -0.202 61.121 61.300 0.037 0.000 1.248 102 I CB 0.962 38.984 38.000 0.037 0.000 1.444 102 I HN 0.252 nan 8.210 nan 0.000 0.497 103 V N 8.553 128.520 119.914 0.089 0.000 2.368 103 V HA 0.375 4.501 4.120 0.010 0.000 0.266 103 V C -0.214 176.098 176.094 0.365 0.000 1.045 103 V CA -0.299 62.075 62.300 0.124 0.000 0.899 103 V CB 0.851 32.650 31.823 -0.040 0.000 1.006 103 V HN 0.515 nan 8.190 nan 0.000 0.470 104 L N 7.144 128.576 121.223 0.349 0.000 2.280 104 L HA 0.557 4.903 4.340 0.010 0.000 0.287 104 L C 0.317 177.441 176.870 0.423 0.000 1.023 104 L CA -0.429 54.653 54.840 0.404 0.000 0.819 104 L CB 1.788 44.029 42.059 0.304 0.000 1.212 104 L HN 0.779 nan 8.230 nan 0.000 0.420 105 T N 0.140 114.977 114.554 0.471 0.000 2.770 105 T HA 0.722 5.078 4.350 0.010 0.000 0.283 105 T C 0.123 174.999 174.700 0.294 0.000 0.988 105 T CA -0.708 61.622 62.100 0.383 0.000 0.957 105 T CB 1.743 70.883 68.868 0.454 0.000 0.930 105 T HN 0.592 nan 8.240 nan 0.000 0.443 106 A N 2.957 125.898 122.820 0.203 0.000 2.407 106 A HA 0.594 4.920 4.320 0.010 0.000 0.248 106 A C 0.123 177.782 177.584 0.125 0.000 1.082 106 A CA -0.322 51.812 52.037 0.161 0.000 0.785 106 A CB 0.180 19.241 19.000 0.102 0.000 1.020 106 A HN 0.948 nan 8.150 nan 0.000 0.489 107 D N -0.442 120.021 120.400 0.106 0.000 2.570 107 D HA 0.421 5.067 4.640 0.010 0.000 0.244 107 D C -0.427 175.893 176.300 0.034 0.000 1.178 107 D CA -0.616 53.417 54.000 0.055 0.000 0.881 107 D CB 1.107 41.926 40.800 0.032 0.000 1.453 107 D HN 0.340 nan 8.370 nan 0.000 0.447 108 R N 1.312 121.816 120.500 0.007 0.000 2.734 108 R HA 0.329 4.675 4.340 0.010 0.000 0.266 108 R C -1.897 174.390 176.300 -0.022 0.000 1.044 108 R CA -1.179 54.921 56.100 0.001 0.000 1.128 108 R CB -0.455 29.840 30.300 -0.007 0.000 1.010 108 R HN 0.415 nan 8.270 nan 0.000 0.461 109 P HA 0.088 nan 4.420 nan 0.000 0.275 109 P C 0.498 177.798 177.300 -0.001 0.000 1.266 109 P CA -0.256 62.858 63.100 0.023 0.000 0.793 109 P CB 0.448 32.196 31.700 0.079 0.000 1.074 110 H N 0.426 119.494 119.070 -0.003 0.000 2.387 110 H HA -0.142 4.420 4.556 0.010 0.000 0.299 110 H C 1.745 177.071 175.328 -0.003 0.000 1.099 110 H CA 1.718 57.763 56.048 -0.006 0.000 1.315 110 H CB -0.095 29.659 29.762 -0.014 0.000 1.380 110 H HN 0.594 nan 8.280 nan 0.000 0.513 111 E N 1.412 121.685 120.200 0.121 0.000 2.409 111 E HA -0.103 4.253 4.350 0.010 0.000 0.198 111 E C 1.495 178.116 176.600 0.035 0.000 1.024 111 E CA 0.609 57.046 56.400 0.062 0.000 0.861 111 E CB -0.245 29.482 29.700 0.045 0.000 0.788 111 E HN 0.470 nan 8.360 nan 0.000 0.521 112 L N 0.373 121.612 121.223 0.027 0.000 2.808 112 L HA 0.282 4.628 4.340 0.010 0.000 0.246 112 L C 0.729 177.597 176.870 -0.004 0.000 1.153 112 L CA -0.342 54.504 54.840 0.010 0.000 0.956 112 L CB 0.382 42.448 42.059 0.010 0.000 1.270 112 L HN -0.182 nan 8.230 nan 0.000 0.528 113 R N 1.655 122.148 120.500 -0.011 0.000 2.265 113 R HA 0.195 4.541 4.340 0.010 0.000 0.314 113 R C -0.039 176.253 176.300 -0.014 0.000 1.053 113 R CA -0.362 55.721 56.100 -0.029 0.000 0.931 113 R CB 0.407 30.668 30.300 -0.066 0.000 1.024 113 R HN 0.167 nan 8.270 nan 0.000 0.457 114 N N 1.484 120.175 118.700 -0.016 0.000 2.714 114 N HA -0.168 4.578 4.740 0.010 0.000 0.253 114 N C -0.182 175.326 175.510 -0.004 0.000 1.024 114 N CA 0.740 53.783 53.050 -0.011 0.000 0.726 114 N CB -0.503 37.977 38.487 -0.011 0.000 0.908 114 N HN 0.388 nan 8.380 nan 0.000 0.542 115 V N -1.373 118.539 119.914 -0.003 0.000 3.392 115 V HA 0.354 4.480 4.120 0.010 0.000 0.294 115 V C 1.278 177.371 176.094 -0.001 0.000 1.561 115 V CA 1.156 63.456 62.300 0.000 0.000 1.056 115 V CB 0.357 32.182 31.823 0.004 0.000 0.882 115 V HN 0.706 nan 8.190 nan 0.000 0.440 116 G N 1.106 109.905 108.800 -0.003 0.000 2.130 116 G HA2 -0.041 3.925 3.960 0.010 0.000 0.216 116 G HA3 -0.041 3.925 3.960 0.010 0.000 0.216 116 G C 0.238 175.137 174.900 -0.002 0.000 0.999 116 G CA 0.307 45.405 45.100 -0.003 0.000 0.686 116 G HN 1.421 nan 8.290 nan 0.000 0.515 117 A N 0.659 123.478 122.820 -0.002 0.000 2.371 117 A HA 0.756 5.082 4.320 0.010 0.000 0.257 117 A C -0.890 176.693 177.584 -0.002 0.000 1.089 117 A CA -0.681 51.356 52.037 -0.001 0.000 0.794 117 A CB 0.365 19.365 19.000 0.000 0.000 1.029 117 A HN 0.318 nan 8.150 nan 0.000 0.488 118 P HA 0.106 nan 4.420 nan 0.000 0.272 118 P C -0.471 176.829 177.300 0.000 0.000 1.223 118 P CA -0.030 63.070 63.100 0.000 0.000 0.784 118 P CB 0.514 32.215 31.700 0.002 0.000 0.923 119 Q N -1.182 118.617 119.800 -0.001 0.000 2.451 119 Q HA -0.169 4.177 4.340 0.010 0.000 0.305 119 Q C -0.776 175.221 176.000 -0.004 0.000 1.345 119 Q CA 0.798 56.600 55.803 -0.002 0.000 0.854 119 Q CB -1.638 27.102 28.738 0.002 0.000 1.162 119 Q HN 0.715 nan 8.270 nan 0.000 0.440 120 A N 0.962 123.777 122.820 -0.009 0.000 2.408 120 A HA 0.815 5.141 4.320 0.010 0.000 0.295 120 A C -0.356 177.216 177.584 -0.020 0.000 1.040 120 A CA -0.529 51.501 52.037 -0.012 0.000 0.707 120 A CB 1.258 20.252 19.000 -0.010 0.000 1.235 120 A HN 0.370 nan 8.150 nan 0.000 0.418 121 M N 0.476 120.059 119.600 -0.028 0.000 2.664 121 M HA 0.667 5.153 4.480 0.010 0.000 0.279 121 M C -1.346 174.926 176.300 -0.047 0.000 1.275 121 M CA -0.708 54.569 55.300 -0.038 0.000 0.829 121 M CB 1.601 34.173 32.600 -0.048 0.000 1.727 121 M HN 0.440 nan 8.290 nan 0.000 0.459 122 D N 1.393 121.760 120.400 -0.056 0.000 2.382 122 D HA 0.135 4.781 4.640 0.010 0.000 0.259 122 D C -0.184 176.061 176.300 -0.091 0.000 1.224 122 D CA 0.666 54.627 54.000 -0.065 0.000 0.894 122 D CB 0.768 41.530 40.800 -0.063 0.000 1.127 122 D HN 0.693 nan 8.370 nan 0.000 0.487 123 Q N 2.717 122.474 119.800 -0.071 0.000 2.194 123 Q HA 0.213 4.559 4.340 0.010 0.000 0.214 123 Q C -0.068 175.894 176.000 -0.063 0.000 0.838 123 Q CA -0.276 55.492 55.803 -0.059 0.000 0.972 123 Q CB 0.667 29.421 28.738 0.027 0.000 1.131 123 Q HN 0.463 nan 8.270 nan 0.000 0.498 124 L N 2.336 123.475 121.223 -0.140 0.000 2.410 124 L HA 0.115 4.461 4.340 0.010 0.000 0.273 124 L C 0.018 176.505 176.870 -0.638 0.000 1.144 124 L CA -0.204 54.411 54.840 -0.374 0.000 0.863 124 L CB 0.018 41.982 42.059 -0.159 0.000 1.140 124 L HN 0.402 nan 8.230 nan 0.000 0.463 125 H N 2.596 120.823 119.070 -1.405 0.000 2.626 125 H HA -0.201 4.361 4.556 0.010 0.000 0.317 125 H C 1.180 176.227 175.328 -0.468 0.000 1.140 125 H CA 0.345 55.860 56.048 -0.889 0.000 1.134 125 H CB -0.635 28.822 29.762 -0.508 0.000 1.486 125 H HN 0.642 nan 8.280 nan 0.000 0.417 126 L N -0.674 120.299 121.223 -0.417 0.000 2.079 126 L HA -0.228 4.118 4.340 0.010 0.000 0.210 126 L C 1.482 177.876 176.870 -0.795 0.000 1.081 126 L CA 2.010 56.468 54.840 -0.636 0.000 0.752 126 L CB -0.184 41.312 42.059 -0.938 0.000 0.896 126 L HN 0.350 nan 8.230 nan 0.000 0.433 127 Y N -1.075 119.087 120.300 -0.230 0.000 2.458 127 Y HA 0.313 4.869 4.550 0.010 0.000 0.256 127 Y C 1.647 177.629 175.900 0.135 0.000 1.159 127 Y CA 0.217 58.183 58.100 -0.224 0.000 1.261 127 Y CB -0.338 38.131 38.460 0.015 0.000 1.119 127 Y HN 0.283 nan 8.280 nan 0.000 0.524 128 G N 1.140 110.043 108.800 0.170 0.000 2.565 128 G HA2 -0.423 3.543 3.960 0.010 0.000 0.295 128 G HA3 -0.423 3.543 3.960 0.010 0.000 0.295 128 G C 1.440 176.477 174.900 0.229 0.000 1.165 128 G CA 1.029 46.243 45.100 0.189 0.000 0.977 128 G HN 0.596 nan 8.290 nan 0.000 0.546 129 S N -0.191 115.630 115.700 0.201 0.000 2.562 129 S HA 0.102 4.579 4.470 0.010 0.000 0.221 129 S C 1.422 176.051 174.600 0.048 0.000 0.975 129 S CA 1.275 59.514 58.200 0.066 0.000 0.918 129 S CB -0.286 62.883 63.200 -0.051 0.000 0.772 129 S HN 0.727 nan 8.310 nan 0.000 0.531 130 H N 1.338 120.540 119.070 0.220 0.000 2.543 130 H HA 0.290 4.852 4.556 0.010 0.000 0.269 130 H C 0.693 176.128 175.328 0.179 0.000 1.005 130 H CA 0.499 56.671 56.048 0.205 0.000 1.146 130 H CB 0.036 29.972 29.762 0.291 0.000 1.353 130 H HN 0.480 nan 8.280 nan 0.000 0.595 131 V N -2.503 117.585 119.914 0.290 0.000 2.960 131 V HA 0.254 4.381 4.120 0.010 0.000 0.315 131 V C 0.875 177.082 176.094 0.189 0.000 1.087 131 V CA -1.165 61.277 62.300 0.237 0.000 0.982 131 V CB 2.873 34.893 31.823 0.328 0.000 1.039 131 V HN -0.122 nan 8.190 nan 0.000 0.437 132 K N 0.489 120.979 120.400 0.150 0.000 2.103 132 K HA 0.078 4.405 4.320 0.010 0.000 0.204 132 K C -0.034 176.653 176.600 0.146 0.000 1.052 132 K CA 1.783 58.141 56.287 0.118 0.000 0.945 132 K CB 0.078 32.627 32.500 0.081 0.000 0.722 132 K HN 0.936 nan 8.250 nan 0.000 0.443 133 D N -1.458 119.057 120.400 0.192 0.000 2.837 133 D HA 0.215 4.861 4.640 0.010 0.000 0.220 133 D C -1.986 174.496 176.300 0.304 0.000 1.236 133 D CA -0.672 53.456 54.000 0.212 0.000 0.838 133 D CB 1.156 42.033 40.800 0.128 0.000 1.647 133 D HN -0.156 nan 8.370 nan 0.000 0.486 134 F N 2.224 122.266 119.950 0.154 0.000 2.495 134 F HA 0.700 5.233 4.527 0.010 0.000 0.327 134 F C -1.031 174.754 175.800 -0.025 0.000 1.103 134 F CA -0.165 57.872 58.000 0.062 0.000 0.949 134 F CB 2.164 41.190 39.000 0.043 0.000 1.142 134 F HN 0.204 nan 8.300 nan 0.000 0.457 135 T N 4.559 118.468 114.554 -1.075 0.000 2.881 135 T HA 0.167 4.523 4.350 0.010 0.000 0.291 135 T C -1.539 172.354 174.700 -1.345 0.000 0.990 135 T CA -0.555 60.992 62.100 -0.922 0.000 0.976 135 T CB 1.090 69.690 68.868 -0.446 0.000 0.970 135 T HN 0.490 nan 8.240 nan 0.000 0.438 136 D N 4.148 123.934 120.400 -1.023 0.000 2.411 136 D HA 0.231 4.877 4.640 0.010 0.000 0.225 136 D C 0.458 176.505 176.300 -0.422 0.000 1.156 136 D CA -0.447 53.194 54.000 -0.599 0.000 0.874 136 D CB 0.379 41.051 40.800 -0.213 0.000 1.034 136 D HN 0.229 nan 8.370 nan 0.000 0.502 137 M N 1.952 121.214 119.600 -0.563 0.000 2.240 137 M HA 0.227 4.713 4.480 0.010 0.000 0.317 137 M C 0.714 176.937 176.300 -0.129 0.000 1.087 137 M CA -0.426 54.597 55.300 -0.461 0.000 1.176 137 M CB 0.359 32.382 32.600 -0.961 0.000 1.439 137 M HN 0.393 nan 8.290 nan 0.000 0.452 138 A N 2.569 125.446 122.820 0.095 0.000 2.425 138 A HA 0.369 4.696 4.320 0.010 0.000 0.242 138 A C 0.075 177.640 177.584 -0.032 0.000 1.077 138 A CA -0.514 51.539 52.037 0.028 0.000 0.781 138 A CB 0.014 18.961 19.000 -0.089 0.000 1.020 138 A HN 0.835 nan 8.150 nan 0.000 0.494 139 L N 2.045 123.226 121.223 -0.069 0.000 2.525 139 L HA 0.108 4.455 4.340 0.010 0.000 0.278 139 L C -1.797 174.804 176.870 -0.448 0.000 1.218 139 L CA -1.215 53.535 54.840 -0.150 0.000 0.878 139 L CB 0.066 42.083 42.059 -0.072 0.000 1.127 139 L HN 0.469 nan 8.230 nan 0.000 0.492 140 P HA -0.036 nan 4.420 nan 0.000 0.257 140 P C -0.929 176.017 177.300 -0.591 0.000 1.162 140 P CA 0.729 63.184 63.100 -1.075 0.000 0.762 140 P CB 0.337 31.733 31.700 -0.506 0.000 0.753 141 E N 2.368 122.268 120.200 -0.500 0.000 2.367 141 E HA 0.250 4.606 4.350 0.010 0.000 0.273 141 E C 0.148 176.771 176.600 0.039 0.000 0.903 141 E CA -0.725 55.581 56.400 -0.156 0.000 0.764 141 E CB 1.339 30.966 29.700 -0.121 0.000 1.252 141 E HN 0.363 nan 8.360 nan 0.000 0.446 142 N N -0.172 118.549 118.700 0.035 0.000 2.291 142 N HA -0.001 4.746 4.740 0.010 0.000 0.244 142 N C -0.334 175.214 175.510 0.065 0.000 1.216 142 N CA -0.293 52.806 53.050 0.083 0.000 0.879 142 N CB 0.328 38.849 38.487 0.056 0.000 1.167 142 N HN 0.311 nan 8.380 nan 0.000 0.515 143 S N -0.430 115.300 115.700 0.049 0.000 2.608 143 S HA 0.145 4.621 4.470 0.010 0.000 0.261 143 S C 1.115 175.749 174.600 0.057 0.000 1.314 143 S CA -0.271 57.950 58.200 0.035 0.000 0.992 143 S CB 1.389 64.595 63.200 0.009 0.000 0.935 143 S HN 0.143 nan 8.310 nan 0.000 0.564 144 E N 0.384 120.609 120.200 0.042 0.000 2.077 144 E HA -0.135 4.221 4.350 0.010 0.000 0.193 144 E C 2.013 178.649 176.600 0.060 0.000 0.989 144 E CA 1.489 57.919 56.400 0.049 0.000 0.800 144 E CB -0.142 29.577 29.700 0.032 0.000 0.746 144 E HN 0.707 nan 8.360 nan 0.000 0.452 145 E N -0.533 119.692 120.200 0.041 0.000 2.051 145 E HA -0.189 4.167 4.350 0.010 0.000 0.192 145 E C 1.856 178.510 176.600 0.089 0.000 0.991 145 E CA 1.195 57.617 56.400 0.036 0.000 0.799 145 E CB -0.085 29.610 29.700 -0.009 0.000 0.748 145 E HN 0.248 nan 8.360 nan 0.000 0.449 146 M N -0.047 119.609 119.600 0.094 0.000 2.447 146 M HA -0.027 4.459 4.480 0.010 0.000 0.264 146 M C 1.815 178.318 176.300 0.338 0.000 1.095 146 M CA 0.408 55.812 55.300 0.173 0.000 1.125 146 M CB 0.023 32.678 32.600 0.090 0.000 1.389 146 M HN 0.010 nan 8.290 nan 0.000 0.459 147 L N -0.786 120.579 121.223 0.237 0.000 2.131 147 L HA -0.000 4.346 4.340 0.010 0.000 0.206 147 L C 2.386 179.378 176.870 0.203 0.000 1.087 147 L CA 1.595 56.565 54.840 0.217 0.000 0.767 147 L CB -0.539 41.612 42.059 0.154 0.000 0.917 147 L HN 0.213 nan 8.230 nan 0.000 0.441 148 R N -1.996 118.620 120.500 0.194 0.000 2.115 148 R HA -0.203 4.143 4.340 0.010 0.000 0.226 148 R C 2.312 178.774 176.300 0.270 0.000 1.100 148 R CA 1.332 57.546 56.100 0.190 0.000 0.980 148 R CB -0.342 30.038 30.300 0.133 0.000 0.875 148 R HN 0.412 nan 8.270 nan 0.000 0.445 149 Y N 0.506 120.897 120.300 0.153 0.000 2.165 149 Y HA -0.239 4.317 4.550 0.010 0.000 0.286 149 Y C 1.999 178.111 175.900 0.352 0.000 1.155 149 Y CA 1.653 59.891 58.100 0.230 0.000 1.164 149 Y CB -0.286 38.272 38.460 0.163 0.000 0.978 149 Y HN 0.074 nan 8.280 nan 0.000 0.513 150 A N 0.537 123.493 122.820 0.227 0.000 1.930 150 A HA -0.134 4.192 4.320 0.010 0.000 0.217 150 A C 2.254 179.960 177.584 0.202 0.000 1.175 150 A CA 1.682 53.741 52.037 0.037 0.000 0.627 150 A CB -0.535 18.365 19.000 -0.166 0.000 0.815 150 A HN 0.508 nan 8.150 nan 0.000 0.443 151 K N -1.844 118.671 120.400 0.193 0.000 2.025 151 K HA -0.202 4.124 4.320 0.010 0.000 0.207 151 K C 1.831 178.527 176.600 0.160 0.000 1.049 151 K CA 1.550 57.931 56.287 0.158 0.000 0.933 151 K CB -0.299 32.287 32.500 0.144 0.000 0.714 151 K HN 0.682 nan 8.250 nan 0.000 0.438 152 W N 1.427 122.730 121.300 0.004 0.000 2.338 152 W HA -0.230 4.436 4.660 0.010 0.000 0.304 152 W C 1.903 178.339 176.519 -0.138 0.000 1.212 152 W CA 1.928 59.230 57.345 -0.070 0.000 1.264 152 W CB -0.317 29.094 29.460 -0.081 0.000 1.142 152 W HN 0.248 nan 8.180 nan 0.000 0.512 153 H N -1.789 117.345 119.070 0.105 0.000 2.462 153 H HA 0.035 4.598 4.556 0.010 0.000 0.292 153 H C 2.393 177.763 175.328 0.071 0.000 1.049 153 H CA 1.738 57.787 56.048 0.002 0.000 1.334 153 H CB -0.666 29.052 29.762 -0.074 0.000 1.404 153 H HN 0.228 nan 8.280 nan 0.000 0.544 154 G N -0.824 108.072 108.800 0.160 0.000 2.408 154 G HA2 -0.218 3.749 3.960 0.010 0.000 0.217 154 G HA3 -0.218 3.749 3.960 0.010 0.000 0.217 154 G C 1.742 176.505 174.900 -0.229 0.000 1.150 154 G CA 0.962 45.919 45.100 -0.238 0.000 0.776 154 G HN 0.327 nan 8.290 nan 0.000 0.542 155 S N -0.159 115.414 115.700 -0.210 0.000 2.377 155 S HA 0.002 4.478 4.470 0.010 0.000 0.223 155 S C 2.185 176.608 174.600 -0.296 0.000 1.030 155 S CA 0.758 58.815 58.200 -0.239 0.000 0.970 155 S CB -0.098 62.962 63.200 -0.234 0.000 0.830 155 S HN 0.420 nan 8.310 nan 0.000 0.473 156 R N 1.453 121.695 120.500 -0.430 0.000 2.075 156 R HA -0.035 4.311 4.340 0.010 0.000 0.232 156 R C 2.393 178.550 176.300 -0.238 0.000 1.126 156 R CA 1.209 57.030 56.100 -0.465 0.000 0.963 156 R CB -0.498 29.326 30.300 -0.794 0.000 0.858 156 R HN 0.370 nan 8.270 nan 0.000 0.435 157 A N 0.328 123.065 122.820 -0.139 0.000 1.873 157 A HA -0.160 4.166 4.320 0.010 0.000 0.218 157 A C 2.246 179.794 177.584 -0.059 0.000 1.193 157 A CA 1.992 54.008 52.037 -0.036 0.000 0.629 157 A CB -0.766 18.271 19.000 0.060 0.000 0.826 157 A HN 0.235 nan 8.150 nan 0.000 0.447 158 V N 0.286 120.141 119.914 -0.099 0.000 2.358 158 V HA -0.227 3.899 4.120 0.010 0.000 0.246 158 V C 2.286 178.326 176.094 -0.089 0.000 1.047 158 V CA 2.401 64.645 62.300 -0.094 0.000 1.035 158 V CB -0.920 30.829 31.823 -0.122 0.000 0.658 158 V HN 0.744 nan 8.190 nan 0.000 0.452 159 D N 0.288 120.617 120.400 -0.118 0.000 2.084 159 D HA -0.171 4.475 4.640 0.010 0.000 0.194 159 D C 2.008 178.259 176.300 -0.080 0.000 0.990 159 D CA 1.573 55.507 54.000 -0.110 0.000 0.826 159 D CB -0.154 40.556 40.800 -0.149 0.000 0.971 159 D HN 0.399 nan 8.370 nan 0.000 0.453 160 I N 0.370 120.890 120.570 -0.083 0.000 2.286 160 I HA -0.237 3.939 4.170 0.010 0.000 0.248 160 I C 2.398 178.505 176.117 -0.018 0.000 1.115 160 I CA 1.029 62.300 61.300 -0.047 0.000 1.392 160 I CB -0.304 37.671 38.000 -0.041 0.000 1.065 160 I HN 0.096 nan 8.210 nan 0.000 0.418 161 A N 0.208 123.018 122.820 -0.018 0.000 1.969 161 A HA -0.133 4.193 4.320 0.010 0.000 0.218 161 A C 2.235 179.818 177.584 -0.002 0.000 1.169 161 A CA 1.285 53.321 52.037 -0.003 0.000 0.635 161 A CB -0.222 18.774 19.000 -0.006 0.000 0.810 161 A HN 0.301 nan 8.150 nan 0.000 0.445 162 M N -0.716 118.877 119.600 -0.011 0.000 2.465 162 M HA 0.147 4.633 4.480 0.010 0.000 0.249 162 M C 0.681 176.992 176.300 0.018 0.000 1.130 162 M CA 0.445 55.748 55.300 0.005 0.000 1.067 162 M CB -0.379 32.219 32.600 -0.003 0.000 1.394 162 M HN 0.136 nan 8.290 nan 0.000 0.483 163 K N 2.928 123.330 120.400 0.003 0.000 2.368 163 K HA 0.072 4.398 4.320 0.010 0.000 0.282 163 K C -0.136 176.476 176.600 0.020 0.000 1.035 163 K CA 0.213 56.506 56.287 0.009 0.000 0.973 163 K CB 0.791 33.284 32.500 -0.012 0.000 0.957 163 K HN 0.223 nan 8.250 nan 0.000 0.474 164 T N 3.302 117.876 114.554 0.033 0.000 2.851 164 T HA 0.266 4.623 4.350 0.010 0.000 0.298 164 T C -2.131 172.582 174.700 0.021 0.000 0.977 164 T CA -1.373 60.748 62.100 0.035 0.000 1.126 164 T CB 0.738 69.636 68.868 0.050 0.000 0.916 164 T HN 0.389 nan 8.240 nan 0.000 0.529 165 P HA 0.226 nan 4.420 nan 0.000 0.276 165 P C 0.024 177.343 177.300 0.031 0.000 1.253 165 P CA -0.431 62.688 63.100 0.031 0.000 0.766 165 P CB 0.569 32.289 31.700 0.034 0.000 0.845 166 R N 1.544 122.063 120.500 0.033 0.000 2.774 166 R HA 0.607 4.954 4.340 0.010 0.000 0.269 166 R C 0.893 177.210 176.300 0.028 0.000 1.068 166 R CA 0.408 56.524 56.100 0.028 0.000 1.180 166 R CB 0.299 30.616 30.300 0.027 0.000 1.077 166 R HN 0.768 nan 8.270 nan 0.000 0.513 167 G N 0.811 109.625 108.800 0.023 0.000 2.322 167 G HA2 0.185 4.152 3.960 0.010 0.000 0.295 167 G HA3 0.185 4.152 3.960 0.010 0.000 0.295 167 G C -3.060 171.854 174.900 0.023 0.000 1.369 167 G CA -0.968 44.147 45.100 0.026 0.000 0.821 167 G HN 0.349 nan 8.290 nan 0.000 0.536 168 P HA 0.507 nan 4.420 nan 0.000 0.275 168 P C -0.677 176.669 177.300 0.076 0.000 1.228 168 P CA -0.279 62.833 63.100 0.019 0.000 0.786 168 P CB 1.925 33.614 31.700 -0.019 0.000 0.927 169 V N 3.287 123.256 119.914 0.093 0.000 2.531 169 V HA 0.263 4.389 4.120 0.010 0.000 0.301 169 V C -0.169 176.071 176.094 0.244 0.000 1.034 169 V CA -0.549 61.842 62.300 0.153 0.000 0.865 169 V CB 1.443 33.325 31.823 0.100 0.000 0.995 169 V HN 0.657 nan 8.190 nan 0.000 0.424 170 H N 5.669 124.862 119.070 0.205 0.000 2.504 170 H HA 0.675 5.238 4.556 0.010 0.000 0.322 170 H C -1.706 173.715 175.328 0.154 0.000 1.055 170 H CA -0.817 55.402 56.048 0.284 0.000 1.231 170 H CB 1.457 31.536 29.762 0.529 0.000 1.417 170 H HN 0.449 nan 8.280 nan 0.000 0.472 171 L N 4.894 126.133 121.223 0.026 0.000 2.349 171 L HA 0.210 4.557 4.340 0.010 0.000 0.278 171 L C -0.169 176.554 176.870 -0.244 0.000 0.996 171 L CA -0.614 54.068 54.840 -0.263 0.000 0.825 171 L CB 1.594 43.625 42.059 -0.047 0.000 1.243 171 L HN 0.603 nan 8.230 nan 0.000 0.412 172 N N 2.183 120.559 118.700 -0.541 0.000 2.419 172 N HA 0.495 5.241 4.740 0.010 0.000 0.277 172 N C -1.544 173.772 175.510 -0.322 0.000 1.006 172 N CA -0.142 52.762 53.050 -0.243 0.000 0.923 172 N CB 0.687 39.066 38.487 -0.180 0.000 1.140 172 N HN 0.263 nan 8.380 nan 0.000 0.488 173 F N 4.762 124.665 119.950 -0.078 0.000 2.366 173 F HA 0.395 4.928 4.527 0.010 0.000 0.366 173 F C -1.827 173.957 175.800 -0.026 0.000 1.096 173 F CA -1.934 56.031 58.000 -0.059 0.000 1.060 173 F CB 1.823 40.796 39.000 -0.045 0.000 1.282 173 F HN 0.343 nan 8.300 nan 0.000 0.450 174 P HA 0.214 nan 4.420 nan 0.000 0.276 174 P C -0.891 176.466 177.300 0.095 0.000 1.253 174 P CA 0.085 63.207 63.100 0.037 0.000 0.766 174 P CB 1.162 32.828 31.700 -0.058 0.000 0.845 175 L N 3.706 124.984 121.223 0.091 0.000 2.381 175 L HA 0.519 4.865 4.340 0.010 0.000 0.274 175 L C 0.700 177.620 176.870 0.083 0.000 0.988 175 L CA -0.784 54.112 54.840 0.093 0.000 0.824 175 L CB 2.572 44.693 42.059 0.103 0.000 1.263 175 L HN 0.281 nan 8.230 nan 0.000 0.410 176 R N 2.426 122.985 120.500 0.099 0.000 2.368 176 R HA 0.319 4.665 4.340 0.010 0.000 0.302 176 R C -0.348 176.059 176.300 0.177 0.000 1.002 176 R CA -0.548 55.630 56.100 0.130 0.000 0.929 176 R CB 1.140 31.539 30.300 0.165 0.000 1.073 176 R HN 0.579 nan 8.270 nan 0.000 0.464 177 E N 4.016 124.274 120.200 0.098 0.000 2.398 177 E HA 0.106 4.462 4.350 0.010 0.000 0.263 177 E C -2.084 174.487 176.600 -0.048 0.000 1.046 177 E CA -1.531 54.904 56.400 0.058 0.000 0.908 177 E CB 0.679 30.388 29.700 0.016 0.000 0.963 177 E HN 0.437 nan 8.360 nan 0.000 0.431 178 P HA 0.099 nan 4.420 nan 0.000 0.278 178 P C -0.574 176.804 177.300 0.130 0.000 1.238 178 P CA -0.052 63.069 63.100 0.034 0.000 0.794 178 P CB 0.494 32.195 31.700 0.002 0.000 0.955 179 L N 1.761 123.037 121.223 0.089 0.000 3.064 179 L HA 0.256 4.602 4.340 0.010 0.000 0.233 179 L C -0.360 176.552 176.870 0.069 0.000 1.333 179 L CA -0.364 54.528 54.840 0.087 0.000 1.140 179 L CB 0.051 42.151 42.059 0.069 0.000 1.519 179 L HN 0.052 nan 8.230 nan 0.000 0.493 180 V N 1.245 121.203 119.914 0.074 0.000 2.311 180 V HA 0.361 4.488 4.120 0.010 0.000 0.275 180 V C -2.062 174.065 176.094 0.056 0.000 1.022 180 V CA -1.530 60.804 62.300 0.056 0.000 0.830 180 V CB 1.023 32.874 31.823 0.047 0.000 1.012 180 V HN 0.168 nan 8.190 nan 0.000 0.452 181 P HA 0.434 nan 4.420 nan 0.000 0.279 181 P C -0.415 176.898 177.300 0.023 0.000 1.252 181 P CA -0.538 62.583 63.100 0.035 0.000 0.811 181 P CB 1.019 32.741 31.700 0.037 0.000 1.035 182 I N 2.353 122.927 120.570 0.007 0.000 2.256 182 I HA 0.088 4.264 4.170 0.010 0.000 0.294 182 I C 0.776 176.881 176.117 -0.021 0.000 1.127 182 I CA -0.214 61.084 61.300 -0.003 0.000 1.247 182 I CB -0.005 37.991 38.000 -0.007 0.000 1.460 182 I HN 0.191 nan 8.210 nan 0.000 0.511 183 L N 3.796 125.015 121.223 -0.006 0.000 2.446 183 L HA 0.149 4.495 4.340 0.010 0.000 0.219 183 L C 0.804 177.668 176.870 -0.010 0.000 1.116 183 L CA 0.742 55.578 54.840 -0.007 0.000 0.844 183 L CB -0.328 41.745 42.059 0.023 0.000 0.970 183 L HN 0.443 nan 8.230 nan 0.000 0.457 184 E N 1.420 121.616 120.200 -0.007 0.000 2.145 184 E HA 0.354 4.711 4.350 0.010 0.000 0.262 184 E C -2.281 174.311 176.600 -0.012 0.000 0.883 184 E CA -2.220 54.176 56.400 -0.007 0.000 0.748 184 E CB 0.988 30.689 29.700 0.002 0.000 1.140 184 E HN -0.036 nan 8.360 nan 0.000 0.417 185 P HA 0.181 nan 4.420 nan 0.000 0.276 185 P C -0.375 176.900 177.300 -0.042 0.000 1.261 185 P CA -0.651 62.436 63.100 -0.022 0.000 0.800 185 P CB 1.117 32.804 31.700 -0.021 0.000 1.066 186 S N 1.201 116.879 115.700 -0.036 0.000 2.525 186 S HA 0.110 4.586 4.470 0.010 0.000 0.285 186 S C -0.975 173.536 174.600 -0.149 0.000 1.283 186 S CA -1.060 57.106 58.200 -0.058 0.000 1.072 186 S CB -0.304 62.899 63.200 0.005 0.000 0.867 186 S HN 0.319 nan 8.310 nan 0.000 0.492 187 P HA 0.053 nan 4.420 nan 0.000 0.226 187 P C -0.239 176.696 177.300 -0.607 0.000 1.153 187 P CA 0.822 63.604 63.100 -0.531 0.000 0.777 187 P CB 0.022 31.244 31.700 -0.797 0.000 0.794 202 Y N 1.752 122.127 120.300 0.124 0.000 2.331 202 Y HA 0.606 5.162 4.550 0.010 0.000 0.338 202 Y C 0.491 176.459 175.900 0.112 0.000 0.976 202 Y CA -1.013 57.144 58.100 0.094 0.000 1.137 202 Y CB 1.854 40.352 38.460 0.064 0.000 1.172 202 Y HN 0.489 nan 8.280 nan 0.000 0.478 203 T N 0.983 115.665 114.554 0.212 0.000 2.856 203 T HA 0.579 4.936 4.350 0.010 0.000 0.283 203 T C -0.901 173.887 174.700 0.145 0.000 1.008 203 T CA -0.780 61.387 62.100 0.113 0.000 0.997 203 T CB 1.340 70.219 68.868 0.018 0.000 0.992 203 T HN 0.771 nan 8.240 nan 0.000 0.454 204 H N 0.543 119.621 119.070 0.014 0.000 2.821 204 H HA 0.515 5.078 4.556 0.010 0.000 0.373 204 H C -1.066 174.218 175.328 -0.073 0.000 1.165 204 H CA -0.933 55.108 56.048 -0.013 0.000 1.154 204 H CB 1.391 31.150 29.762 -0.005 0.000 1.765 204 H HN 0.579 nan 8.280 nan 0.000 0.549 205 E N 1.545 121.742 120.200 -0.006 0.000 2.338 205 E HA 0.286 4.642 4.350 0.010 0.000 0.272 205 E C -0.552 175.926 176.600 -0.203 0.000 1.029 205 E CA -0.497 55.851 56.400 -0.086 0.000 0.872 205 E CB 2.238 31.945 29.700 0.012 0.000 1.015 205 E HN 0.278 nan 8.360 nan 0.000 0.417 206 V N 4.612 124.330 119.914 -0.327 0.000 2.638 206 V HA 0.271 4.397 4.120 0.010 0.000 0.306 206 V C 0.105 176.055 176.094 -0.239 0.000 1.052 206 V CA -0.699 61.225 62.300 -0.627 0.000 0.885 206 V CB 1.933 33.302 31.823 -0.756 0.000 0.999 206 V HN 0.542 nan 8.190 nan 0.000 0.424 207 L N 3.533 124.748 121.223 -0.013 0.000 2.417 207 L HA 0.373 4.719 4.340 0.010 0.000 0.268 207 L C 0.420 177.385 176.870 0.158 0.000 1.158 207 L CA -0.229 54.713 54.840 0.169 0.000 0.819 207 L CB 0.641 42.882 42.059 0.304 0.000 1.112 207 L HN 0.597 nan 8.230 nan 0.000 0.458 208 D N 0.996 121.459 120.400 0.106 0.000 2.357 208 D HA -0.016 4.630 4.640 0.010 0.000 0.242 208 D C 0.367 176.728 176.300 0.102 0.000 1.153 208 D CA -0.215 53.837 54.000 0.087 0.000 0.918 208 D CB 1.075 41.910 40.800 0.058 0.000 1.181 208 D HN 0.481 nan 8.370 nan 0.000 0.435 209 D N 0.081 120.530 120.400 0.083 0.000 2.219 209 D HA -0.089 4.557 4.640 0.010 0.000 0.205 209 D C 1.710 178.042 176.300 0.053 0.000 0.970 209 D CA 0.874 54.917 54.000 0.071 0.000 0.851 209 D CB 0.108 40.942 40.800 0.057 0.000 0.943 209 D HN 0.164 nan 8.370 nan 0.000 0.488 210 S N 0.138 115.867 115.700 0.049 0.000 2.387 210 S HA -0.093 4.384 4.470 0.010 0.000 0.226 210 S C 2.081 176.710 174.600 0.048 0.000 1.026 210 S CA 0.631 58.856 58.200 0.042 0.000 0.972 210 S CB -0.011 63.211 63.200 0.037 0.000 0.814 210 S HN 0.124 nan 8.310 nan 0.000 0.477 211 S N 1.596 117.333 115.700 0.060 0.000 2.406 211 S HA 0.016 4.492 4.470 0.010 0.000 0.228 211 S C 1.876 176.520 174.600 0.073 0.000 1.020 211 S CA 0.930 59.172 58.200 0.069 0.000 0.965 211 S CB -0.434 62.813 63.200 0.078 0.000 0.798 211 S HN 0.635 nan 8.310 nan 0.000 0.488 212 I N -0.942 119.671 120.570 0.072 0.000 2.546 212 I HA -0.005 4.171 4.170 0.010 0.000 0.255 212 I C 2.198 178.331 176.117 0.027 0.000 1.163 212 I CA 0.941 62.271 61.300 0.050 0.000 1.457 212 I CB -0.423 37.602 38.000 0.041 0.000 1.092 212 I HN 0.112 nan 8.210 nan 0.000 0.434 213 Q N 1.750 121.569 119.800 0.031 0.000 2.167 213 Q HA -0.162 4.184 4.340 0.010 0.000 0.202 213 Q C 2.159 178.176 176.000 0.028 0.000 0.970 213 Q CA 1.466 57.282 55.803 0.021 0.000 0.855 213 Q CB -0.245 28.506 28.738 0.022 0.000 0.911 213 Q HN 0.637 nan 8.270 nan 0.000 0.438 214 K N 0.271 120.697 120.400 0.043 0.000 2.057 214 K HA -0.099 4.227 4.320 0.010 0.000 0.206 214 K C 2.110 178.755 176.600 0.076 0.000 1.050 214 K CA 1.135 57.456 56.287 0.057 0.000 0.935 214 K CB -0.056 32.482 32.500 0.064 0.000 0.715 214 K HN 0.119 nan 8.250 nan 0.000 0.439 215 M N 0.368 120.015 119.600 0.077 0.000 2.132 215 M HA -0.136 4.350 4.480 0.010 0.000 0.263 215 M C 1.804 178.105 176.300 0.002 0.000 1.065 215 M CA 1.250 56.590 55.300 0.067 0.000 1.122 215 M CB 0.106 32.717 32.600 0.017 0.000 1.365 215 M HN -0.016 nan 8.290 nan 0.000 0.411 216 V N 0.534 120.440 119.914 -0.012 0.000 2.287 216 V HA -0.288 3.838 4.120 0.010 0.000 0.248 216 V C 2.260 178.349 176.094 -0.008 0.000 1.053 216 V CA 2.449 64.730 62.300 -0.030 0.000 1.027 216 V CB -1.106 30.696 31.823 -0.036 0.000 0.646 216 V HN 0.607 nan 8.190 nan 0.000 0.447 217 T N -0.988 113.573 114.554 0.011 0.000 2.821 217 T HA -0.173 4.183 4.350 0.010 0.000 0.267 217 T C 1.825 176.547 174.700 0.035 0.000 1.046 217 T CA 1.381 63.492 62.100 0.019 0.000 1.139 217 T CB -0.186 68.694 68.868 0.020 0.000 0.871 217 T HN 0.427 nan 8.240 nan 0.000 0.454 218 E N 0.321 120.557 120.200 0.060 0.000 2.204 218 E HA -0.055 4.301 4.350 0.010 0.000 0.194 218 E C 1.557 178.215 176.600 0.097 0.000 0.989 218 E CA 0.880 57.333 56.400 0.088 0.000 0.824 218 E CB -0.071 29.717 29.700 0.147 0.000 0.756 218 E HN 0.744 nan 8.360 nan 0.000 0.477 219 C N -1.751 117.605 119.300 0.094 0.000 2.660 219 C HA 0.422 4.888 4.460 0.010 0.000 0.265 219 C C 1.728 176.790 174.990 0.120 0.000 1.573 219 C CA -0.570 58.535 59.018 0.144 0.000 1.751 219 C CB -0.751 27.129 27.740 0.233 0.000 3.033 219 C HN 0.126 nan 8.230 nan 0.000 0.511 220 T N 0.261 114.847 114.554 0.054 0.000 2.995 220 T HA 0.197 4.553 4.350 0.010 0.000 0.269 220 T C 1.305 176.021 174.700 0.028 0.000 1.091 220 T CA 2.146 64.254 62.100 0.013 0.000 1.128 220 T CB -0.253 68.614 68.868 -0.001 0.000 0.891 220 T HN 0.866 nan 8.240 nan 0.000 0.492 221 G N 1.021 109.855 108.800 0.057 0.000 5.077 221 G HA2 0.337 4.303 3.960 0.010 0.000 0.230 221 G HA3 0.337 4.303 3.960 0.010 0.000 0.230 221 G C -0.468 174.459 174.900 0.045 0.000 0.924 221 G CA -0.488 44.644 45.100 0.053 0.000 0.770 221 G HN 0.270 nan 8.290 nan 0.000 0.512 222 K N 0.571 121.029 120.400 0.095 0.000 2.208 222 K HA 0.392 4.718 4.320 0.010 0.000 0.247 222 K C -0.383 176.112 176.600 -0.175 0.000 0.953 222 K CA -0.888 55.375 56.287 -0.040 0.000 0.837 222 K CB 2.331 34.805 32.500 -0.043 0.000 1.131 222 K HN 0.003 nan 8.250 nan 0.000 0.431 223 K N 1.350 121.423 120.400 -0.545 0.000 2.228 223 K HA 0.143 4.469 4.320 0.010 0.000 0.284 223 K C 0.182 176.108 176.600 -1.124 0.000 1.088 223 K CA -0.303 55.243 56.287 -1.235 0.000 0.941 223 K CB 0.485 31.926 32.500 -1.765 0.000 1.158 223 K HN 0.659 nan 8.250 nan 0.000 0.438 224 G N 1.066 108.959 108.800 -1.512 0.000 2.454 224 G HA2 0.575 4.541 3.960 0.010 0.000 0.329 224 G HA3 0.575 4.541 3.960 0.010 0.000 0.329 224 G C -1.087 173.053 174.900 -1.268 0.000 1.177 224 G CA -0.526 43.407 45.100 -1.945 0.000 0.951 224 G HN 0.294 nan 8.290 nan 0.000 0.485 225 V N 0.699 120.109 119.914 -0.840 0.000 2.638 225 V HA 0.431 4.557 4.120 0.010 0.000 0.306 225 V C -1.172 174.681 176.094 -0.400 0.000 1.052 225 V CA -0.711 61.303 62.300 -0.478 0.000 0.885 225 V CB 1.599 33.274 31.823 -0.247 0.000 0.999 225 V HN 0.566 nan 8.190 nan 0.000 0.424 226 F N 3.566 123.496 119.950 -0.032 0.000 2.411 226 F HA 0.556 5.089 4.527 0.010 0.000 0.350 226 F C 0.263 176.038 175.800 -0.041 0.000 1.114 226 F CA -0.605 57.425 58.000 0.050 0.000 1.135 226 F CB 1.615 40.675 39.000 0.099 0.000 1.120 226 F HN 0.140 nan 8.300 nan 0.000 0.495 227 V N 5.001 125.046 119.914 0.218 0.000 2.350 227 V HA 0.450 4.576 4.120 0.010 0.000 0.285 227 V C -0.648 175.548 176.094 0.170 0.000 1.014 227 V CA -0.762 61.594 62.300 0.094 0.000 0.831 227 V CB 1.566 33.417 31.823 0.048 0.000 1.000 227 V HN 0.463 nan 8.190 nan 0.000 0.433 228 V N 4.493 124.463 119.914 0.093 0.000 2.378 228 V HA 0.749 4.876 4.120 0.010 0.000 0.288 228 V C 0.782 176.914 176.094 0.063 0.000 1.016 228 V CA -0.183 62.177 62.300 0.101 0.000 0.840 228 V CB 1.236 33.061 31.823 0.004 0.000 0.994 228 V HN 0.859 nan 8.190 nan 0.000 0.431 229 G N 4.960 113.809 108.800 0.082 0.000 2.543 229 G HA2 0.575 4.542 3.960 0.010 0.000 0.267 229 G HA3 0.575 4.542 3.960 0.010 0.000 0.267 229 G C -2.729 172.192 174.900 0.035 0.000 1.406 229 G CA -1.624 43.511 45.100 0.060 0.000 1.048 229 G HN 0.541 nan 8.290 nan 0.000 0.548 230 P HA 0.162 nan 4.420 nan 0.000 0.263 230 P C -0.748 176.556 177.300 0.006 0.000 1.195 230 P CA 0.587 63.681 63.100 -0.009 0.000 0.762 230 P CB 0.875 32.564 31.700 -0.019 0.000 0.799 231 I N 1.980 122.544 120.570 -0.009 0.000 2.647 231 I HA 0.187 4.363 4.170 0.010 0.000 0.295 231 I C 1.090 177.203 176.117 -0.007 0.000 1.078 231 I CA -0.669 60.635 61.300 0.007 0.000 1.048 231 I CB 2.596 40.606 38.000 0.017 0.000 1.239 231 I HN 0.163 nan 8.210 nan 0.000 0.421 232 D N 4.860 125.266 120.400 0.011 0.000 2.084 232 D HA -0.026 4.621 4.640 0.010 0.000 0.199 232 D C 0.250 176.555 176.300 0.007 0.000 0.981 232 D CA 1.250 55.258 54.000 0.012 0.000 0.841 232 D CB 0.237 41.052 40.800 0.025 0.000 0.997 232 D HN 0.325 nan 8.370 nan 0.000 0.454 233 K N 1.191 121.596 120.400 0.007 0.000 2.550 233 K HA -0.029 4.297 4.320 0.010 0.000 0.280 233 K C 0.088 176.675 176.600 -0.022 0.000 0.987 233 K CA 0.524 56.807 56.287 -0.005 0.000 1.048 233 K CB 0.544 33.041 32.500 -0.006 0.000 0.879 233 K HN 0.182 nan 8.250 nan 0.000 0.491 234 K N 1.933 122.323 120.400 -0.017 0.000 2.180 234 K HA -0.034 4.292 4.320 0.010 0.000 0.251 234 K C 0.304 176.876 176.600 -0.046 0.000 1.014 234 K CA -0.091 56.187 56.287 -0.015 0.000 0.913 234 K CB 0.390 32.893 32.500 0.005 0.000 1.008 234 K HN 0.709 nan 8.250 nan 0.000 0.490 235 E N 0.156 120.328 120.200 -0.046 0.000 2.325 235 E HA -0.265 4.091 4.350 0.010 0.000 0.232 235 E C -0.026 176.507 176.600 -0.112 0.000 1.276 235 E CA 0.384 56.743 56.400 -0.068 0.000 0.717 235 E CB -1.386 28.284 29.700 -0.050 0.000 1.192 235 E HN 0.426 nan 8.360 nan 0.000 0.380 236 L N 0.343 121.482 121.223 -0.140 0.000 2.640 236 L HA 0.072 4.418 4.340 0.010 0.000 0.230 236 L C 2.133 178.835 176.870 -0.281 0.000 1.123 236 L CA 0.427 55.151 54.840 -0.193 0.000 0.900 236 L CB 0.172 42.127 42.059 -0.174 0.000 1.146 236 L HN 0.192 nan 8.230 nan 0.000 0.484 237 E N -0.583 119.444 120.200 -0.289 0.000 2.015 237 E HA -0.286 4.070 4.350 0.010 0.000 0.191 237 E C 1.686 177.959 176.600 -0.544 0.000 0.991 237 E CA 1.120 57.242 56.400 -0.464 0.000 0.802 237 E CB -0.221 29.184 29.700 -0.492 0.000 0.759 237 E HN 0.402 nan 8.360 nan 0.000 0.447 238 Q N 1.244 120.812 119.800 -0.387 0.000 2.020 238 Q HA -0.074 4.272 4.340 0.010 0.000 0.202 238 Q C -0.796 175.058 176.000 -0.243 0.000 0.982 238 Q CA 1.965 57.601 55.803 -0.279 0.000 0.838 238 Q CB -1.103 27.560 28.738 -0.124 0.000 0.899 238 Q HN 0.172 nan 8.270 nan 0.000 0.423 239 P HA -0.139 nan 4.420 nan 0.000 0.223 239 P C 1.180 178.301 177.300 -0.297 0.000 1.151 239 P CA 1.165 64.132 63.100 -0.222 0.000 0.787 239 P CB -0.121 31.461 31.700 -0.197 0.000 0.788 240 M N -0.240 119.127 119.600 -0.388 0.000 2.099 240 M HA -0.090 4.396 4.480 0.010 0.000 0.262 240 M C 1.918 177.960 176.300 -0.430 0.000 1.067 240 M CA 1.682 56.668 55.300 -0.523 0.000 1.124 240 M CB -0.842 31.392 32.600 -0.610 0.000 1.353 240 M HN -0.318 nan 8.290 nan 0.000 0.410 241 V N 1.058 120.767 119.914 -0.341 0.000 2.343 241 V HA -0.300 3.826 4.120 0.010 0.000 0.247 241 V C 1.898 177.905 176.094 -0.145 0.000 1.051 241 V CA 2.201 64.370 62.300 -0.218 0.000 1.036 241 V CB -1.022 30.680 31.823 -0.202 0.000 0.654 241 V HN 0.497 nan 8.190 nan 0.000 0.451 242 D N -0.201 120.105 120.400 -0.155 0.000 2.123 242 D HA -0.166 4.480 4.640 0.010 0.000 0.196 242 D C 1.954 178.183 176.300 -0.118 0.000 0.992 242 D CA 1.233 55.164 54.000 -0.115 0.000 0.833 242 D CB -0.299 40.431 40.800 -0.116 0.000 0.954 242 D HN 0.366 nan 8.370 nan 0.000 0.455 243 L N 0.793 121.915 121.223 -0.169 0.000 2.056 243 L HA -0.001 4.345 4.340 0.010 0.000 0.207 243 L C 2.101 178.930 176.870 -0.068 0.000 1.078 243 L CA 1.599 56.346 54.840 -0.155 0.000 0.749 243 L CB -0.648 41.276 42.059 -0.225 0.000 0.901 243 L HN -0.034 nan 8.230 nan 0.000 0.433 244 A N -1.000 121.810 122.820 -0.016 0.000 1.969 244 A HA -0.204 4.122 4.320 0.010 0.000 0.218 244 A C 2.405 180.049 177.584 0.099 0.000 1.169 244 A CA 1.688 53.846 52.037 0.202 0.000 0.635 244 A CB -0.477 18.665 19.000 0.236 0.000 0.810 244 A HN 0.457 nan 8.150 nan 0.000 0.445 245 K N -0.295 120.118 120.400 0.022 0.000 2.103 245 K HA -0.077 4.249 4.320 0.010 0.000 0.204 245 K C 2.156 178.752 176.600 -0.007 0.000 1.052 245 K CA 1.390 57.687 56.287 0.016 0.000 0.945 245 K CB -0.100 32.398 32.500 -0.004 0.000 0.722 245 K HN 0.406 nan 8.250 nan 0.000 0.443 246 K N 0.152 120.523 120.400 -0.048 0.000 2.148 246 K HA -0.114 4.212 4.320 0.010 0.000 0.204 246 K C 1.526 178.061 176.600 -0.108 0.000 1.050 246 K CA 0.925 57.167 56.287 -0.075 0.000 0.942 246 K CB 0.181 32.621 32.500 -0.101 0.000 0.724 246 K HN 0.037 nan 8.250 nan 0.000 0.446 247 L N -0.496 120.623 121.223 -0.174 0.000 2.416 247 L HA 0.194 4.540 4.340 0.010 0.000 0.216 247 L C 0.965 177.776 176.870 -0.099 0.000 1.098 247 L CA 1.218 55.847 54.840 -0.352 0.000 0.840 247 L CB 0.191 41.667 42.059 -0.972 0.000 0.981 247 L HN 0.414 nan 8.230 nan 0.000 0.462 248 G N -1.512 107.336 108.800 0.080 0.000 2.248 248 G HA2 -0.256 3.710 3.960 0.010 0.000 0.263 248 G HA3 -0.256 3.710 3.960 0.010 0.000 0.263 248 G C -0.568 174.663 174.900 0.551 0.000 1.082 248 G CA -0.174 45.085 45.100 0.266 0.000 0.863 248 G HN 0.095 nan 8.290 nan 0.000 0.495 249 W N 0.277 121.660 121.300 0.139 0.000 2.606 249 W HA 0.603 5.269 4.660 0.010 0.000 0.332 249 W C -1.863 174.645 176.519 -0.017 0.000 1.052 249 W CA -3.071 54.330 57.345 0.093 0.000 1.223 249 W CB 1.361 30.811 29.460 -0.016 0.000 1.383 249 W HN 0.056 nan 8.180 nan 0.000 0.524 250 P HA 0.314 nan 4.420 nan 0.000 0.278 250 P C -0.475 176.775 177.300 -0.083 0.000 1.238 250 P CA -0.030 62.930 63.100 -0.235 0.000 0.794 250 P CB 1.494 32.682 31.700 -0.853 0.000 0.955 251 I N 3.004 123.567 120.570 -0.011 0.000 2.330 251 I HA 0.238 4.414 4.170 0.010 0.000 0.289 251 I C 0.443 176.531 176.117 -0.049 0.000 1.001 251 I CA -0.775 60.543 61.300 0.029 0.000 1.193 251 I CB 0.890 38.911 38.000 0.034 0.000 1.345 251 I HN 0.062 nan 8.210 nan 0.000 0.461 252 L N 6.913 128.047 121.223 -0.147 0.000 2.356 252 L HA 0.478 4.824 4.340 0.010 0.000 0.282 252 L C 0.552 177.322 176.870 -0.167 0.000 1.132 252 L CA -0.311 54.358 54.840 -0.286 0.000 0.923 252 L CB 0.180 41.857 42.059 -0.638 0.000 1.278 252 L HN 0.623 nan 8.230 nan 0.000 0.436 253 A N 2.313 125.189 122.820 0.092 0.000 2.274 253 A HA 0.305 4.631 4.320 0.010 0.000 0.309 253 A C -0.258 177.470 177.584 0.240 0.000 1.226 253 A CA -0.552 51.555 52.037 0.117 0.000 0.853 253 A CB 0.573 19.633 19.000 0.099 0.000 1.146 253 A HN 0.682 nan 8.150 nan 0.000 0.518 254 D N 2.683 123.177 120.400 0.157 0.000 2.382 254 D HA 0.276 4.922 4.640 0.010 0.000 0.240 254 D C -1.482 174.860 176.300 0.069 0.000 1.146 254 D CA -1.044 53.049 54.000 0.156 0.000 0.897 254 D CB 0.970 41.822 40.800 0.086 0.000 1.197 254 D HN 0.218 nan 8.370 nan 0.000 0.432 255 P HA -0.098 nan 4.420 nan 0.000 0.219 255 P C 0.716 177.943 177.300 -0.122 0.000 1.146 255 P CA 1.118 64.173 63.100 -0.076 0.000 0.808 255 P CB 0.122 31.741 31.700 -0.136 0.000 0.779 256 L N -1.238 119.929 121.223 -0.093 0.000 2.592 256 L HA 0.069 4.416 4.340 0.010 0.000 0.227 256 L C 2.068 178.889 176.870 -0.082 0.000 1.127 256 L CA 0.504 55.275 54.840 -0.116 0.000 0.884 256 L CB -0.708 41.283 42.059 -0.114 0.000 1.065 256 L HN 0.047 nan 8.230 nan 0.000 0.457 257 S N -0.813 114.858 115.700 -0.049 0.000 2.436 257 S HA 0.061 4.537 4.470 0.010 0.000 0.228 257 S C 1.773 176.332 174.600 -0.067 0.000 1.014 257 S CA 0.684 58.856 58.200 -0.046 0.000 0.950 257 S CB 0.175 63.360 63.200 -0.026 0.000 0.784 257 S HN 0.494 nan 8.310 nan 0.000 0.504 258 G N 1.103 109.869 108.800 -0.056 0.000 2.217 258 G HA2 -0.242 3.725 3.960 0.010 0.000 0.246 258 G HA3 -0.242 3.725 3.960 0.010 0.000 0.246 258 G C 0.625 175.558 174.900 0.055 0.000 0.990 258 G CA 0.314 45.393 45.100 -0.035 0.000 0.627 258 G HN 0.515 nan 8.290 nan 0.000 0.522 259 L N -0.431 120.813 121.223 0.035 0.000 2.478 259 L HA 0.273 4.619 4.340 0.010 0.000 0.223 259 L C 2.549 179.590 176.870 0.284 0.000 1.140 259 L CA 0.948 55.851 54.840 0.105 0.000 0.842 259 L CB -0.051 41.985 42.059 -0.039 0.000 0.953 259 L HN 0.187 nan 8.230 nan 0.000 0.452 260 R N -0.337 120.274 120.500 0.185 0.000 2.317 260 R HA 0.059 4.405 4.340 0.010 0.000 0.208 260 R C 0.235 176.652 176.300 0.194 0.000 0.914 260 R CA 0.589 56.801 56.100 0.186 0.000 1.060 260 R CB 0.455 30.857 30.300 0.170 0.000 1.015 260 R HN 0.288 nan 8.270 nan 0.000 0.498 261 S N -1.396 114.406 115.700 0.169 0.000 2.640 261 S HA 0.014 4.491 4.470 0.010 0.000 0.163 261 S C -0.308 174.340 174.600 0.081 0.000 0.936 261 S CA -0.898 57.362 58.200 0.101 0.000 1.081 261 S CB -0.836 62.443 63.200 0.132 0.000 1.720 261 S HN 0.382 nan 8.310 nan 0.000 0.488 262 Y N -0.423 119.866 120.300 -0.018 0.000 2.507 262 Y HA 0.668 5.224 4.550 0.010 0.000 0.254 262 Y C 1.361 177.244 175.900 -0.028 0.000 1.171 262 Y CA -0.190 57.888 58.100 -0.036 0.000 1.238 262 Y CB 0.115 38.546 38.460 -0.048 0.000 1.148 262 Y HN 0.733 nan 8.280 nan 0.000 0.525 263 G N 0.088 108.713 108.800 -0.292 0.000 2.159 263 G HA2 0.055 4.021 3.960 0.010 0.000 0.227 263 G HA3 0.055 4.021 3.960 0.010 0.000 0.227 263 G C -0.056 174.647 174.900 -0.329 0.000 0.986 263 G CA -0.212 44.752 45.100 -0.228 0.000 0.651 263 G HN 1.104 nan 8.290 nan 0.000 0.523 264 A N -0.622 121.811 122.820 -0.645 0.000 2.549 264 A HA 0.828 5.155 4.320 0.010 0.000 0.297 264 A C -0.709 176.598 177.584 -0.461 0.000 1.061 264 A CA -0.659 51.083 52.037 -0.492 0.000 0.690 264 A CB 1.527 20.302 19.000 -0.376 0.000 1.287 264 A HN 0.840 nan 8.150 nan 0.000 0.402 265 L N 1.372 122.464 121.223 -0.218 0.000 2.418 265 L HA 0.642 4.988 4.340 0.010 0.000 0.265 265 L C -0.054 176.787 176.870 -0.048 0.000 1.143 265 L CA 0.660 55.427 54.840 -0.121 0.000 0.809 265 L CB 1.046 43.058 42.059 -0.079 0.000 1.124 265 L HN 0.813 nan 8.230 nan 0.000 0.456 266 D N -0.708 119.697 120.400 0.008 0.000 2.602 266 D HA 0.295 4.941 4.640 0.010 0.000 0.236 266 D C -0.176 176.156 176.300 0.054 0.000 1.209 266 D CA -0.268 53.771 54.000 0.066 0.000 0.831 266 D CB 1.729 42.624 40.800 0.158 0.000 1.478 266 D HN 0.564 nan 8.370 nan 0.000 0.438 267 E N 1.192 121.425 120.200 0.054 0.000 2.501 267 E HA 0.101 4.457 4.350 0.010 0.000 0.201 267 E C 1.044 177.677 176.600 0.056 0.000 1.016 267 E CA 0.217 56.644 56.400 0.045 0.000 0.920 267 E CB 0.468 30.189 29.700 0.034 0.000 1.023 267 E HN 0.239 nan 8.360 nan 0.000 0.474 268 V N -2.718 117.235 119.914 0.065 0.000 3.473 268 V HA 0.260 4.386 4.120 0.010 0.000 0.253 268 V C 0.929 177.062 176.094 0.064 0.000 1.340 268 V CA -0.376 61.962 62.300 0.065 0.000 1.103 268 V CB 0.362 32.228 31.823 0.072 0.000 0.881 268 V HN -0.059 nan 8.190 nan 0.000 0.451 269 V N 4.655 124.617 119.914 0.081 0.000 2.446 269 V HA 0.224 4.350 4.120 0.010 0.000 0.276 269 V C 0.128 176.296 176.094 0.124 0.000 1.030 269 V CA 0.270 62.628 62.300 0.097 0.000 1.033 269 V CB 0.520 32.419 31.823 0.128 0.000 0.993 269 V HN 0.294 nan 8.190 nan 0.000 0.477 270 I N 5.899 126.560 120.570 0.151 0.000 2.331 270 I HA 0.352 4.528 4.170 0.010 0.000 0.292 270 I C 0.449 176.765 176.117 0.332 0.000 0.998 270 I CA -0.295 61.157 61.300 0.254 0.000 1.267 270 I CB 1.474 39.659 38.000 0.308 0.000 1.386 270 I HN 0.777 nan 8.210 nan 0.000 0.476 271 D N 3.102 123.640 120.400 0.230 0.000 2.520 271 D HA -0.001 4.645 4.640 0.010 0.000 0.223 271 D C 0.665 176.844 176.300 -0.202 0.000 1.186 271 D CA 0.060 54.095 54.000 0.058 0.000 0.821 271 D CB 0.399 41.236 40.800 0.062 0.000 1.072 271 D HN 0.292 nan 8.370 nan 0.000 0.518 272 Q N -0.006 119.747 119.800 -0.079 0.000 2.194 272 Q HA 0.098 4.444 4.340 0.010 0.000 0.214 272 Q C 0.856 176.518 176.000 -0.564 0.000 0.838 272 Q CA -0.182 55.514 55.803 -0.178 0.000 0.972 272 Q CB -0.086 28.735 28.738 0.138 0.000 1.131 272 Q HN 0.614 nan 8.270 nan 0.000 0.498 273 Y N -0.177 119.760 120.300 -0.606 0.000 2.241 273 Y HA -0.211 4.346 4.550 0.010 0.000 0.286 273 Y C 1.648 177.090 175.900 -0.764 0.000 1.166 273 Y CA 1.374 58.795 58.100 -1.132 0.000 1.203 273 Y CB -0.565 37.588 38.460 -0.511 0.000 0.977 273 Y HN 0.033 nan 8.280 nan 0.000 0.529 274 D N 0.866 120.869 120.400 -0.661 0.000 2.144 274 D HA -0.182 4.464 4.640 0.010 0.000 0.199 274 D C 2.170 178.286 176.300 -0.308 0.000 0.984 274 D CA 1.663 55.446 54.000 -0.362 0.000 0.834 274 D CB -0.235 40.341 40.800 -0.375 0.000 0.955 274 D HN 0.448 nan 8.370 nan 0.000 0.465 275 A N 0.014 122.620 122.820 -0.356 0.000 1.832 275 A HA -0.025 4.301 4.320 0.010 0.000 0.214 275 A C 2.105 179.590 177.584 -0.165 0.000 1.204 275 A CA 1.448 53.357 52.037 -0.212 0.000 0.606 275 A CB -1.328 17.588 19.000 -0.140 0.000 0.849 275 A HN 0.478 nan 8.150 nan 0.000 0.445 276 F N -0.860 119.017 119.950 -0.122 0.000 2.604 276 F HA 0.240 4.773 4.527 0.010 0.000 0.298 276 F C 1.258 176.916 175.800 -0.237 0.000 1.131 276 F CA 0.403 58.300 58.000 -0.171 0.000 1.457 276 F CB -0.343 38.545 39.000 -0.187 0.000 1.095 276 F HN 0.037 nan 8.300 nan 0.000 0.574 277 L N 0.556 121.598 121.223 -0.302 0.000 2.591 277 L HA 0.103 4.449 4.340 0.010 0.000 0.228 277 L C 1.888 178.696 176.870 -0.103 0.000 1.133 277 L CA 0.367 55.060 54.840 -0.245 0.000 0.880 277 L CB -0.430 41.409 42.059 -0.367 0.000 1.033 277 L HN 0.138 nan 8.230 nan 0.000 0.450 278 K N 0.050 120.403 120.400 -0.079 0.000 2.228 278 K HA -0.066 4.260 4.320 0.010 0.000 0.202 278 K C 0.621 177.213 176.600 -0.014 0.000 1.051 278 K CA 0.451 56.720 56.287 -0.030 0.000 0.960 278 K CB 0.161 32.641 32.500 -0.032 0.000 0.743 278 K HN 0.073 nan 8.250 nan 0.000 0.458 279 E N -0.089 120.093 120.200 -0.029 0.000 2.283 279 E HA 0.167 4.524 4.350 0.010 0.000 0.278 279 E C 0.348 176.932 176.600 -0.027 0.000 1.027 279 E CA -0.103 56.282 56.400 -0.026 0.000 0.843 279 E CB 1.368 31.046 29.700 -0.036 0.000 1.062 279 E HN 0.147 nan 8.360 nan 0.000 0.401 280 A N 3.992 126.808 122.820 -0.006 0.000 1.929 280 A HA -0.137 4.189 4.320 0.010 0.000 0.216 280 A C 1.870 179.456 177.584 0.005 0.000 1.176 280 A CA 1.445 53.490 52.037 0.014 0.000 0.628 280 A CB -0.318 18.695 19.000 0.021 0.000 0.816 280 A HN 0.794 nan 8.150 nan 0.000 0.444 281 E N -0.259 119.930 120.200 -0.019 0.000 2.216 281 E HA -0.091 4.265 4.350 0.010 0.000 0.192 281 E C 1.625 178.180 176.600 -0.074 0.000 0.988 281 E CA 0.735 57.122 56.400 -0.022 0.000 0.834 281 E CB -0.018 29.675 29.700 -0.012 0.000 0.772 281 E HN 0.574 nan 8.360 nan 0.000 0.479 282 I N 0.828 121.299 120.570 -0.165 0.000 2.439 282 I HA -0.197 3.979 4.170 0.010 0.000 0.251 282 I C 2.322 178.274 176.117 -0.276 0.000 1.139 282 I CA 0.841 61.907 61.300 -0.391 0.000 1.438 282 I CB -0.957 36.703 38.000 -0.567 0.000 1.085 282 I HN 0.191 nan 8.210 nan 0.000 0.427 283 I N 1.229 121.742 120.570 -0.096 0.000 2.163 283 I HA -0.331 3.845 4.170 0.010 0.000 0.243 283 I C 2.378 178.643 176.117 0.246 0.000 1.085 283 I CA 1.764 63.142 61.300 0.129 0.000 1.347 283 I CB -0.302 37.835 38.000 0.228 0.000 1.044 283 I HN 0.210 nan 8.210 nan 0.000 0.408 284 D N 0.646 121.114 120.400 0.115 0.000 2.123 284 D HA -0.137 4.509 4.640 0.010 0.000 0.200 284 D C 2.088 178.450 176.300 0.103 0.000 0.976 284 D CA 1.132 55.198 54.000 0.111 0.000 0.831 284 D CB 0.122 40.961 40.800 0.064 0.000 0.974 284 D HN 0.008 nan 8.370 nan 0.000 0.469 285 K N -0.084 120.341 120.400 0.041 0.000 2.296 285 K HA 0.089 4.415 4.320 0.010 0.000 0.200 285 K C 1.550 178.186 176.600 0.060 0.000 1.048 285 K CA 0.194 56.509 56.287 0.047 0.000 0.966 285 K CB 0.115 32.636 32.500 0.035 0.000 0.754 285 K HN 0.295 nan 8.250 nan 0.000 0.466 286 L N 1.519 122.737 121.223 -0.008 0.000 2.685 286 L HA 0.080 4.426 4.340 0.010 0.000 0.233 286 L C -0.014 177.166 176.870 0.517 0.000 1.173 286 L CA -0.146 54.648 54.840 -0.078 0.000 0.961 286 L CB -0.014 41.569 42.059 -0.793 0.000 1.217 286 L HN -0.135 nan 8.230 nan 0.000 0.478 287 T N 2.997 117.831 114.554 0.467 0.000 2.765 287 T HA 0.126 4.482 4.350 0.010 0.000 0.284 287 T C -1.953 172.977 174.700 0.384 0.000 0.946 287 T CA -0.658 61.694 62.100 0.420 0.000 1.185 287 T CB 0.315 69.306 68.868 0.206 0.000 0.887 287 T HN 0.096 nan 8.240 nan 0.000 0.532 288 P HA 0.418 nan 4.420 nan 0.000 0.284 288 P C 0.440 177.666 177.300 -0.123 0.000 1.292 288 P CA -0.608 62.558 63.100 0.110 0.000 0.800 288 P CB 1.507 33.344 31.700 0.228 0.000 1.188 289 E N -1.029 119.010 120.200 -0.268 0.000 2.244 289 E HA 0.110 4.466 4.350 0.010 0.000 0.196 289 E C 0.394 176.880 176.600 -0.190 0.000 0.939 289 E CA 0.285 56.558 56.400 -0.212 0.000 0.884 289 E CB 0.398 29.961 29.700 -0.229 0.000 0.850 289 E HN 0.333 nan 8.360 nan 0.000 0.481 290 V N -1.289 118.460 119.914 -0.275 0.000 2.914 290 V HA 0.664 4.790 4.120 0.010 0.000 0.314 290 V C -0.605 175.271 176.094 -0.364 0.000 1.084 290 V CA -0.881 61.280 62.300 -0.232 0.000 0.963 290 V CB 2.243 34.012 31.823 -0.090 0.000 1.025 290 V HN -0.203 nan 8.190 nan 0.000 0.432 291 V N 4.479 124.180 119.914 -0.355 0.000 2.638 291 V HA 0.570 4.696 4.120 0.010 0.000 0.306 291 V C -0.476 175.427 176.094 -0.319 0.000 1.052 291 V CA -0.331 61.660 62.300 -0.515 0.000 0.885 291 V CB 1.774 32.985 31.823 -1.020 0.000 0.999 291 V HN 0.854 nan 8.190 nan 0.000 0.424 292 I N 4.666 125.136 120.570 -0.168 0.000 2.382 292 I HA 0.506 4.683 4.170 0.010 0.000 0.285 292 I C 0.201 176.396 176.117 0.130 0.000 1.007 292 I CA -0.512 60.821 61.300 0.055 0.000 1.142 292 I CB 1.346 39.486 38.000 0.234 0.000 1.289 292 I HN 0.424 nan 8.210 nan 0.000 0.453 293 R N 5.125 125.652 120.500 0.045 0.000 2.404 293 R HA 0.588 4.934 4.340 0.010 0.000 0.291 293 R C -1.343 174.913 176.300 -0.072 0.000 1.025 293 R CA -0.424 55.735 56.100 0.098 0.000 0.991 293 R CB 1.410 31.816 30.300 0.175 0.000 1.053 293 R HN 0.352 nan 8.270 nan 0.000 0.479 294 F N 0.031 120.027 119.950 0.076 0.000 2.551 294 F HA 0.428 4.961 4.527 0.010 0.000 0.316 294 F C 1.017 176.833 175.800 0.026 0.000 1.089 294 F CA 0.213 58.235 58.000 0.038 0.000 0.915 294 F CB 2.129 41.128 39.000 -0.002 0.000 1.186 294 F HN 0.820 nan 8.300 nan 0.000 0.456 295 G N 1.480 110.392 108.800 0.187 0.000 2.645 295 G HA2 -0.180 3.786 3.960 0.010 0.000 0.239 295 G HA3 -0.180 3.786 3.960 0.010 0.000 0.239 295 G C -0.293 174.653 174.900 0.078 0.000 1.331 295 G CA -0.528 44.641 45.100 0.114 0.000 0.890 295 G HN 0.768 nan 8.290 nan 0.000 0.572 296 S N 0.277 116.014 115.700 0.062 0.000 2.626 296 S HA 0.546 5.022 4.470 0.010 0.000 0.257 296 S C 1.026 175.662 174.600 0.061 0.000 1.288 296 S CA -0.377 57.855 58.200 0.053 0.000 0.980 296 S CB 0.486 63.711 63.200 0.042 0.000 0.975 296 S HN 0.594 nan 8.310 nan 0.000 0.577 297 M N 2.274 121.909 119.600 0.057 0.000 2.219 297 M HA 0.217 4.703 4.480 0.010 0.000 0.353 297 M C -2.269 174.070 176.300 0.065 0.000 1.304 297 M CA -1.899 53.441 55.300 0.066 0.000 1.115 297 M CB -0.474 32.161 32.600 0.059 0.000 1.664 297 M HN 0.279 nan 8.290 nan 0.000 0.459 298 P HA -0.006 nan 4.420 nan 0.000 0.269 298 P C 1.012 178.365 177.300 0.087 0.000 1.215 298 P CA -0.246 62.906 63.100 0.086 0.000 0.780 298 P CB 0.348 32.108 31.700 0.100 0.000 0.898 299 V N -0.495 119.468 119.914 0.081 0.000 2.970 299 V HA -0.068 4.058 4.120 0.010 0.000 0.260 299 V C 0.991 177.128 176.094 0.072 0.000 1.100 299 V CA 1.135 63.471 62.300 0.061 0.000 1.122 299 V CB -0.848 30.995 31.823 0.035 0.000 0.721 299 V HN 0.506 nan 8.190 nan 0.000 0.483 300 S N 0.610 116.378 115.700 0.113 0.000 2.466 300 S HA 0.170 4.646 4.470 0.010 0.000 0.286 300 S C 1.148 175.810 174.600 0.104 0.000 1.221 300 S CA -0.156 58.113 58.200 0.114 0.000 1.091 300 S CB 0.417 63.752 63.200 0.226 0.000 0.956 300 S HN 0.662 nan 8.310 nan 0.000 0.501 301 K N 5.116 125.558 120.400 0.070 0.000 2.097 301 K HA -0.038 4.288 4.320 0.010 0.000 0.206 301 K C -1.038 175.612 176.600 0.083 0.000 1.049 301 K CA 1.366 57.694 56.287 0.069 0.000 0.933 301 K CB -0.789 31.741 32.500 0.049 0.000 0.717 301 K HN 0.472 nan 8.250 nan 0.000 0.442 302 P HA -0.139 nan 4.420 nan 0.000 0.221 302 P C 1.213 178.603 177.300 0.150 0.000 1.150 302 P CA 0.737 63.885 63.100 0.080 0.000 0.800 302 P CB 0.138 31.846 31.700 0.013 0.000 0.787 303 L N 0.601 121.926 121.223 0.171 0.000 2.072 303 L HA -0.086 4.260 4.340 0.010 0.000 0.205 303 L C 2.255 179.292 176.870 0.279 0.000 1.079 303 L CA 1.943 56.931 54.840 0.248 0.000 0.752 303 L CB -1.208 40.969 42.059 0.196 0.000 0.906 303 L HN -0.199 nan 8.230 nan 0.000 0.436 304 K N -0.419 120.093 120.400 0.186 0.000 2.044 304 K HA -0.242 4.084 4.320 0.010 0.000 0.210 304 K C 1.779 178.462 176.600 0.139 0.000 1.049 304 K CA 1.970 58.343 56.287 0.144 0.000 0.927 304 K CB -0.315 32.244 32.500 0.099 0.000 0.713 304 K HN 0.446 nan 8.250 nan 0.000 0.443 305 N N -0.011 118.776 118.700 0.145 0.000 2.244 305 N HA -0.166 4.580 4.740 0.010 0.000 0.183 305 N C 1.449 177.066 175.510 0.179 0.000 1.016 305 N CA 1.192 54.320 53.050 0.129 0.000 0.866 305 N CB -0.402 38.153 38.487 0.113 0.000 0.980 305 N HN 0.404 nan 8.380 nan 0.000 0.430 306 W N 1.986 123.320 121.300 0.057 0.000 2.379 306 W HA 0.061 4.727 4.660 0.010 0.000 0.307 306 W C 1.892 178.471 176.519 0.100 0.000 1.200 306 W CA 0.765 58.153 57.345 0.071 0.000 1.297 306 W CB -0.508 28.999 29.460 0.078 0.000 1.140 306 W HN -0.079 nan 8.180 nan 0.000 0.507 307 L N 0.391 121.659 121.223 0.074 0.000 2.131 307 L HA -0.179 4.167 4.340 0.010 0.000 0.210 307 L C 2.477 179.329 176.870 -0.030 0.000 1.092 307 L CA 1.800 56.624 54.840 -0.026 0.000 0.759 307 L CB -0.867 41.342 42.059 0.249 0.000 0.903 307 L HN 0.103 nan 8.230 nan 0.000 0.435 308 E N -0.099 120.092 120.200 -0.016 0.000 2.072 308 E HA -0.269 4.087 4.350 0.010 0.000 0.191 308 E C 2.246 178.809 176.600 -0.062 0.000 0.985 308 E CA 0.986 57.361 56.400 -0.043 0.000 0.801 308 E CB 0.022 29.716 29.700 -0.009 0.000 0.750 308 E HN 0.370 nan 8.360 nan 0.000 0.452 309 Q N 1.195 120.955 119.800 -0.066 0.000 2.119 309 Q HA -0.119 4.227 4.340 0.010 0.000 0.201 309 Q C 0.572 176.507 176.000 -0.108 0.000 0.972 309 Q CA 0.603 56.368 55.803 -0.063 0.000 0.847 309 Q CB -0.287 28.441 28.738 -0.017 0.000 0.903 309 Q HN 0.272 nan 8.270 nan 0.000 0.433 310 L N 1.686 122.784 121.223 -0.208 0.000 2.410 310 L HA 0.326 4.672 4.340 0.010 0.000 0.273 310 L C -0.083 176.721 176.870 -0.110 0.000 1.152 310 L CA -0.213 54.505 54.840 -0.205 0.000 0.855 310 L CB 0.963 42.794 42.059 -0.380 0.000 1.129 310 L HN 0.003 nan 8.230 nan 0.000 0.463 311 S N 0.177 115.831 115.700 -0.077 0.000 2.671 311 S HA 0.556 5.033 4.470 0.010 0.000 0.299 311 S C 0.003 174.576 174.600 -0.045 0.000 1.116 311 S CA -0.565 57.605 58.200 -0.051 0.000 0.912 311 S CB 1.541 64.716 63.200 -0.042 0.000 1.130 311 S HN 0.797 nan 8.310 nan 0.000 0.501 312 D N 0.112 120.489 120.400 -0.037 0.000 2.870 312 D HA -0.129 4.517 4.640 0.010 0.000 0.228 312 D C -0.015 176.260 176.300 -0.043 0.000 1.147 312 D CA 1.030 55.008 54.000 -0.036 0.000 0.757 312 D CB -0.959 39.822 40.800 -0.032 0.000 1.091 312 D HN 0.682 nan 8.370 nan 0.000 0.429 313 I N -2.431 118.115 120.570 -0.041 0.000 3.100 313 I HA 0.679 4.855 4.170 0.010 0.000 0.312 313 I C 0.093 176.182 176.117 -0.047 0.000 1.063 313 I CA -0.985 60.283 61.300 -0.054 0.000 1.031 313 I CB 1.267 39.222 38.000 -0.074 0.000 1.243 313 I HN -0.207 nan 8.210 nan 0.000 0.483 314 R N 2.194 122.654 120.500 -0.066 0.000 2.233 314 R HA 0.397 4.743 4.340 0.010 0.000 0.334 314 R C -1.536 174.701 176.300 -0.105 0.000 1.037 314 R CA -0.328 55.708 56.100 -0.107 0.000 0.920 314 R CB -0.083 30.183 30.300 -0.057 0.000 1.137 314 R HN 0.528 nan 8.270 nan 0.000 0.492 315 F N 5.199 125.006 119.950 -0.239 0.000 2.303 315 F HA 0.319 4.852 4.527 0.010 0.000 0.368 315 F C -0.912 174.747 175.800 -0.236 0.000 1.105 315 F CA -0.888 57.012 58.000 -0.167 0.000 1.153 315 F CB 0.244 39.158 39.000 -0.143 0.000 1.362 315 F HN 0.454 nan 8.300 nan 0.000 0.511 316 Y N 4.114 124.445 120.300 0.051 0.000 2.304 316 Y HA 0.464 5.020 4.550 0.010 0.000 0.328 316 Y C 0.049 175.971 175.900 0.038 0.000 1.123 316 Y CA -0.573 57.533 58.100 0.009 0.000 1.218 316 Y CB 1.304 39.733 38.460 -0.052 0.000 1.207 316 Y HN 0.309 nan 8.280 nan 0.000 0.495 317 V N 4.192 124.154 119.914 0.081 0.000 2.531 317 V HA 0.642 4.768 4.120 0.010 0.000 0.301 317 V C -1.259 174.731 176.094 -0.174 0.000 1.034 317 V CA -0.820 61.457 62.300 -0.037 0.000 0.865 317 V CB 1.458 33.262 31.823 -0.031 0.000 0.995 317 V HN 0.506 nan 8.190 nan 0.000 0.424 318 V N 5.673 125.423 119.914 -0.273 0.000 2.385 318 V HA 0.508 4.634 4.120 0.010 0.000 0.269 318 V C -0.269 175.729 176.094 -0.160 0.000 1.043 318 V CA 0.019 62.146 62.300 -0.288 0.000 0.906 318 V CB 1.064 32.549 31.823 -0.565 0.000 0.995 318 V HN 1.014 nan 8.190 nan 0.000 0.467 319 D N 6.776 127.122 120.400 -0.090 0.000 2.364 319 D HA 0.356 5.002 4.640 0.010 0.000 0.251 319 D C -1.601 174.786 176.300 0.144 0.000 1.282 319 D CA -1.588 52.413 54.000 0.003 0.000 0.927 319 D CB 2.192 42.951 40.800 -0.069 0.000 1.267 319 D HN 0.233 nan 8.370 nan 0.000 0.531 320 P HA 0.051 nan 4.420 nan 0.000 0.223 320 P C 1.162 178.507 177.300 0.075 0.000 1.151 320 P CA 0.533 63.702 63.100 0.114 0.000 0.787 320 P CB 0.406 32.163 31.700 0.095 0.000 0.788 321 G N -0.396 108.442 108.800 0.064 0.000 3.042 321 G HA2 0.270 4.236 3.960 0.010 0.000 0.212 321 G HA3 0.270 4.236 3.960 0.010 0.000 0.212 321 G C 0.834 175.742 174.900 0.013 0.000 1.166 321 G CA 0.409 45.528 45.100 0.033 0.000 0.767 321 G HN 0.339 nan 8.290 nan 0.000 0.546 322 A N -0.989 121.834 122.820 0.004 0.000 2.783 322 A HA -0.067 4.260 4.320 0.010 0.000 0.292 322 A C 1.916 179.644 177.584 0.240 0.000 1.495 322 A CA 1.406 53.458 52.037 0.026 0.000 0.787 322 A CB -1.655 17.208 19.000 -0.227 0.000 1.017 322 A HN 1.486 nan 8.150 nan 0.000 0.516 323 A N -2.008 120.918 122.820 0.177 0.000 2.167 323 A HA 0.295 4.621 4.320 0.010 0.000 0.214 323 A C 0.827 178.587 177.584 0.294 0.000 1.151 323 A CA 1.055 53.203 52.037 0.186 0.000 0.735 323 A CB -0.688 18.377 19.000 0.109 0.000 0.802 323 A HN 1.860 nan 8.150 nan 0.000 0.467 324 W N -0.062 121.277 121.300 0.065 0.000 6.111 324 W HA -0.200 4.466 4.660 0.010 0.000 0.409 324 W C -0.086 176.445 176.519 0.020 0.000 1.586 324 W CA 0.945 58.318 57.345 0.046 0.000 1.027 324 W CB -1.661 27.821 29.460 0.037 0.000 2.784 324 W HN 0.256 nan 8.180 nan 0.000 1.485 325 K N 1.680 122.149 120.400 0.114 0.000 2.250 325 K HA 0.240 4.566 4.320 0.010 0.000 0.285 325 K C 0.076 176.697 176.600 0.035 0.000 1.097 325 K CA -0.145 56.188 56.287 0.078 0.000 0.913 325 K CB 0.675 33.209 32.500 0.056 0.000 1.179 325 K HN 0.009 nan 8.250 nan 0.000 0.462 326 D N 3.869 124.298 120.400 0.049 0.000 2.826 326 D HA 0.120 4.766 4.640 0.010 0.000 0.239 326 D C -2.293 174.008 176.300 0.003 0.000 1.329 326 D CA -1.383 52.612 54.000 -0.008 0.000 0.854 326 D CB 1.058 41.831 40.800 -0.045 0.000 1.494 326 D HN 0.135 nan 8.370 nan 0.000 0.540 327 P HA 0.128 nan 4.420 nan 0.000 0.242 327 P C 0.998 178.288 177.300 -0.017 0.000 1.197 327 P CA 0.079 63.183 63.100 0.007 0.000 0.765 327 P CB 0.356 32.067 31.700 0.019 0.000 0.936 328 I N -0.786 119.750 120.570 -0.056 0.000 4.035 328 I HA 0.058 4.234 4.170 0.010 0.000 0.321 328 I C 0.648 176.694 176.117 -0.118 0.000 1.289 328 I CA 0.320 61.567 61.300 -0.088 0.000 1.236 328 I CB -0.610 37.319 38.000 -0.119 0.000 1.076 328 I HN -0.039 nan 8.210 nan 0.000 0.418 329 K N 0.455 120.789 120.400 -0.109 0.000 3.016 329 K HA -0.224 4.103 4.320 0.010 0.000 0.262 329 K C 0.995 177.488 176.600 -0.178 0.000 1.043 329 K CA 0.842 57.075 56.287 -0.090 0.000 0.761 329 K CB -2.649 29.828 32.500 -0.039 0.000 1.230 329 K HN 0.377 nan 8.250 nan 0.000 0.485 330 A N 0.258 122.858 122.820 -0.366 0.000 2.132 330 A HA 0.086 4.413 4.320 0.010 0.000 0.213 330 A C 1.047 178.305 177.584 -0.542 0.000 1.154 330 A CA 0.567 52.272 52.037 -0.554 0.000 0.753 330 A CB 0.348 18.731 19.000 -1.028 0.000 0.826 330 A HN 0.296 nan 8.150 nan 0.000 0.469 331 V N 0.946 120.601 119.914 -0.432 0.000 2.681 331 V HA 0.035 4.161 4.120 0.010 0.000 0.306 331 V C 1.168 177.180 176.094 -0.137 0.000 1.077 331 V CA 1.834 63.979 62.300 -0.257 0.000 1.224 331 V CB 0.973 32.650 31.823 -0.243 0.000 0.879 331 V HN 0.577 nan 8.190 nan 0.000 0.494 332 T N 4.402 118.888 114.554 -0.112 0.000 3.056 332 T HA 0.226 4.582 4.350 0.010 0.000 0.243 332 T C -0.245 174.342 174.700 -0.188 0.000 0.995 332 T CA 0.483 62.504 62.100 -0.131 0.000 1.091 332 T CB 0.148 68.930 68.868 -0.143 0.000 0.990 332 T HN 0.815 nan 8.240 nan 0.000 0.464 333 D N 1.321 121.552 120.400 -0.282 0.000 2.440 333 D HA 0.439 5.085 4.640 0.010 0.000 0.252 333 D C -0.992 175.176 176.300 -0.221 0.000 1.180 333 D CA -0.371 53.459 54.000 -0.283 0.000 0.894 333 D CB 1.263 41.760 40.800 -0.506 0.000 1.111 333 D HN 0.018 nan 8.370 nan 0.000 0.544 334 M N 3.515 122.954 119.600 -0.268 0.000 2.105 334 M HA 0.293 4.779 4.480 0.010 0.000 0.350 334 M C -1.505 174.531 176.300 -0.440 0.000 1.308 334 M CA -0.391 54.636 55.300 -0.455 0.000 1.108 334 M CB 0.361 32.538 32.600 -0.706 0.000 1.622 334 M HN 0.294 nan 8.290 nan 0.000 0.468 335 I N 6.369 126.724 120.570 -0.358 0.000 2.328 335 I HA 0.182 4.358 4.170 0.010 0.000 0.287 335 I C -0.151 175.830 176.117 -0.227 0.000 1.012 335 I CA -0.328 60.842 61.300 -0.215 0.000 1.195 335 I CB 0.438 38.402 38.000 -0.060 0.000 1.350 335 I HN 0.567 nan 8.210 nan 0.000 0.464 336 H N 5.570 124.632 119.070 -0.013 0.000 2.553 336 H HA 0.295 4.857 4.556 0.010 0.000 0.222 336 H C 0.172 175.512 175.328 0.021 0.000 1.779 336 H CA -0.239 55.805 56.048 -0.006 0.000 1.241 336 H CB 0.587 30.354 29.762 0.009 0.000 1.647 336 H HN 0.712 nan 8.280 nan 0.000 0.523 337 C N -0.712 118.669 119.300 0.136 0.000 3.154 337 C HA 0.499 4.965 4.460 0.010 0.000 0.312 337 C C 0.129 175.214 174.990 0.160 0.000 1.349 337 C CA -1.209 57.893 59.018 0.139 0.000 1.518 337 C CB 1.636 29.485 27.740 0.182 0.000 1.934 337 C HN 0.482 nan 8.230 nan 0.000 0.462 338 D N 0.665 121.179 120.400 0.189 0.000 2.458 338 D HA 0.226 4.872 4.640 0.010 0.000 0.243 338 D C 0.970 177.414 176.300 0.240 0.000 1.146 338 D CA 0.511 54.631 54.000 0.199 0.000 0.877 338 D CB 0.967 41.890 40.800 0.205 0.000 1.176 338 D HN 0.627 nan 8.370 nan 0.000 0.461 339 E N 2.053 122.373 120.200 0.200 0.000 2.051 339 E HA -0.179 4.177 4.350 0.010 0.000 0.192 339 E C 1.728 178.432 176.600 0.175 0.000 0.991 339 E CA 0.938 57.502 56.400 0.273 0.000 0.799 339 E CB 0.002 29.872 29.700 0.284 0.000 0.748 339 E HN 0.321 nan 8.360 nan 0.000 0.449 340 R N 0.071 120.619 120.500 0.081 0.000 2.096 340 R HA -0.119 4.227 4.340 0.010 0.000 0.235 340 R C 1.937 178.264 176.300 0.046 0.000 1.127 340 R CA 1.138 57.243 56.100 0.008 0.000 0.968 340 R CB -0.718 29.558 30.300 -0.040 0.000 0.861 340 R HN 0.256 nan 8.270 nan 0.000 0.440 341 F N 0.096 120.033 119.950 -0.021 0.000 2.102 341 F HA -0.139 4.394 4.527 0.010 0.000 0.298 341 F C 1.842 177.661 175.800 0.032 0.000 1.105 341 F CA 1.566 59.574 58.000 0.014 0.000 1.239 341 F CB -0.425 38.626 39.000 0.085 0.000 0.991 341 F HN 0.066 nan 8.300 nan 0.000 0.474 342 L N -0.205 121.045 121.223 0.045 0.000 2.056 342 L HA -0.211 4.135 4.340 0.010 0.000 0.207 342 L C 2.387 179.204 176.870 -0.088 0.000 1.078 342 L CA 1.333 56.149 54.840 -0.041 0.000 0.749 342 L CB -0.477 41.670 42.059 0.148 0.000 0.901 342 L HN 0.265 nan 8.230 nan 0.000 0.433 343 L N -0.638 120.561 121.223 -0.041 0.000 2.083 343 L HA -0.250 4.096 4.340 0.010 0.000 0.209 343 L C 2.139 178.912 176.870 -0.162 0.000 1.083 343 L CA 1.137 55.906 54.840 -0.118 0.000 0.752 343 L CB -0.583 41.365 42.059 -0.185 0.000 0.899 343 L HN 0.299 nan 8.230 nan 0.000 0.433 344 D N 0.222 120.513 120.400 -0.182 0.000 2.123 344 D HA -0.112 4.534 4.640 0.010 0.000 0.200 344 D C 2.089 178.256 176.300 -0.222 0.000 0.976 344 D CA 1.337 55.226 54.000 -0.185 0.000 0.831 344 D CB -0.064 40.643 40.800 -0.155 0.000 0.974 344 D HN 0.450 nan 8.370 nan 0.000 0.469 345 I N -2.065 118.301 120.570 -0.341 0.000 2.546 345 I HA -0.067 4.109 4.170 0.010 0.000 0.255 345 I C 2.229 178.224 176.117 -0.204 0.000 1.163 345 I CA 1.047 62.158 61.300 -0.316 0.000 1.457 345 I CB -0.454 37.253 38.000 -0.488 0.000 1.092 345 I HN -0.176 nan 8.210 nan 0.000 0.434 346 M N -0.184 119.306 119.600 -0.183 0.000 2.254 346 M HA -0.081 4.405 4.480 0.010 0.000 0.265 346 M C 2.196 178.414 176.300 -0.136 0.000 1.066 346 M CA 1.228 56.445 55.300 -0.138 0.000 1.123 346 M CB -0.297 32.241 32.600 -0.102 0.000 1.388 346 M HN 0.302 nan 8.290 nan 0.000 0.425 347 Q N -0.067 119.649 119.800 -0.140 0.000 2.291 347 Q HA -0.184 4.163 4.340 0.010 0.000 0.205 347 Q C 1.804 177.740 176.000 -0.108 0.000 0.970 347 Q CA 1.402 57.129 55.803 -0.126 0.000 0.876 347 Q CB 0.047 28.709 28.738 -0.127 0.000 0.935 347 Q HN 0.472 nan 8.270 nan 0.000 0.455 348 Q N -0.173 119.561 119.800 -0.110 0.000 2.259 348 Q HA 0.033 4.379 4.340 0.010 0.000 0.201 348 Q C 1.033 176.986 176.000 -0.079 0.000 0.938 348 Q CA 0.961 56.711 55.803 -0.088 0.000 0.872 348 Q CB 0.437 29.123 28.738 -0.087 0.000 0.971 348 Q HN 0.237 nan 8.270 nan 0.000 0.494 349 N N -1.421 117.226 118.700 -0.089 0.000 2.348 349 N HA 0.104 4.850 4.740 0.010 0.000 0.183 349 N C -0.237 175.228 175.510 -0.075 0.000 1.094 349 N CA 0.204 53.210 53.050 -0.073 0.000 0.885 349 N CB 0.389 38.835 38.487 -0.069 0.000 1.065 349 N HN 0.218 nan 8.380 nan 0.000 0.472 350 M N 1.877 121.420 119.600 -0.096 0.000 2.233 350 M HA 0.285 4.771 4.480 0.010 0.000 0.350 350 M C -2.105 174.138 176.300 -0.095 0.000 1.176 350 M CA -1.468 53.768 55.300 -0.107 0.000 1.150 350 M CB 0.027 32.532 32.600 -0.157 0.000 1.530 350 M HN -0.199 nan 8.290 nan 0.000 0.459 351 P HA 0.131 nan 4.420 nan 0.000 0.274 351 P C -0.195 177.063 177.300 -0.070 0.000 1.246 351 P CA -0.165 62.898 63.100 -0.063 0.000 0.795 351 P CB 0.674 32.347 31.700 -0.046 0.000 1.006 352 D N -0.547 119.822 120.400 -0.051 0.000 2.301 352 D HA -0.051 4.595 4.640 0.010 0.000 0.206 352 D C 0.339 176.621 176.300 -0.030 0.000 0.979 352 D CA 0.911 54.883 54.000 -0.045 0.000 0.874 352 D CB -0.244 40.535 40.800 -0.036 0.000 0.968 352 D HN 0.347 nan 8.370 nan 0.000 0.510 353 D N 0.854 121.241 120.400 -0.022 0.000 2.319 353 D HA 0.119 4.765 4.640 0.010 0.000 0.230 353 D C 1.344 177.644 176.300 -0.000 0.000 1.094 353 D CA 0.046 54.042 54.000 -0.008 0.000 0.856 353 D CB 0.268 41.064 40.800 -0.006 0.000 0.915 353 D HN 0.103 nan 8.370 nan 0.000 0.517 354 A N 0.402 123.217 122.820 -0.009 0.000 2.251 354 A HA -0.026 4.300 4.320 0.010 0.000 0.209 354 A C 1.127 178.736 177.584 0.042 0.000 1.187 354 A CA 0.017 52.058 52.037 0.006 0.000 0.823 354 A CB -0.107 18.879 19.000 -0.024 0.000 0.846 354 A HN -0.030 nan 8.150 nan 0.000 0.486 355 K N 1.655 122.080 120.400 0.042 0.000 2.402 355 K HA 0.081 4.407 4.320 0.010 0.000 0.285 355 K C -1.051 175.614 176.600 0.108 0.000 1.054 355 K CA -0.042 56.295 56.287 0.084 0.000 1.001 355 K CB 0.275 32.812 32.500 0.062 0.000 0.946 355 K HN 0.243 nan 8.250 nan 0.000 0.473 356 D N 2.791 123.292 120.400 0.168 0.000 2.373 356 D HA 0.202 4.848 4.640 0.010 0.000 0.227 356 D C 0.643 177.073 176.300 0.217 0.000 1.091 356 D CA -0.340 53.766 54.000 0.176 0.000 0.840 356 D CB 1.422 42.334 40.800 0.187 0.000 1.060 356 D HN 0.475 nan 8.370 nan 0.000 0.502 357 A N 3.834 126.745 122.820 0.151 0.000 1.930 357 A HA 0.053 4.379 4.320 0.010 0.000 0.217 357 A C 2.062 179.733 177.584 0.145 0.000 1.175 357 A CA 1.482 53.598 52.037 0.132 0.000 0.627 357 A CB -0.574 18.475 19.000 0.082 0.000 0.815 357 A HN 0.640 nan 8.150 nan 0.000 0.443 358 A N -1.266 121.646 122.820 0.154 0.000 2.019 358 A HA -0.147 4.179 4.320 0.010 0.000 0.219 358 A C 2.028 179.751 177.584 0.231 0.000 1.164 358 A CA 1.170 53.295 52.037 0.147 0.000 0.644 358 A CB -0.775 18.301 19.000 0.126 0.000 0.805 358 A HN 0.870 nan 8.150 nan 0.000 0.449 359 W N 0.066 121.432 121.300 0.110 0.000 2.413 359 W HA -0.163 4.503 4.660 0.011 0.000 0.315 359 W C 1.699 178.387 176.519 0.281 0.000 1.186 359 W CA 1.485 58.937 57.345 0.177 0.000 1.326 359 W CB -0.338 29.226 29.460 0.174 0.000 1.153 359 W HN 0.339 nan 8.180 nan 0.000 0.489 360 L N 2.350 123.661 121.223 0.147 0.000 2.046 360 L HA -0.236 4.110 4.340 0.010 0.000 0.208 360 L C 2.145 179.041 176.870 0.043 0.000 1.077 360 L CA 2.752 57.617 54.840 0.043 0.000 0.747 360 L CB -1.603 40.526 42.059 0.116 0.000 0.896 360 L HN 0.076 nan 8.230 nan 0.000 0.432 361 N N -0.444 118.281 118.700 0.042 0.000 2.094 361 N HA -0.173 4.574 4.740 0.010 0.000 0.191 361 N C 1.926 177.378 175.510 -0.095 0.000 1.023 361 N CA 1.833 54.875 53.050 -0.013 0.000 0.857 361 N CB -0.671 37.813 38.487 -0.005 0.000 1.013 361 N HN 0.439 nan 8.380 nan 0.000 0.426 362 G N -1.085 107.640 108.800 -0.125 0.000 2.440 362 G HA2 -0.247 3.719 3.960 0.010 0.000 0.218 362 G HA3 -0.247 3.719 3.960 0.010 0.000 0.218 362 G C 1.120 175.807 174.900 -0.356 0.000 1.154 362 G CA 0.827 45.755 45.100 -0.287 0.000 0.767 362 G HN 0.446 nan 8.290 nan 0.000 0.552 363 W N 1.380 122.509 121.300 -0.285 0.000 2.379 363 W HA -0.020 4.646 4.660 0.010 0.000 0.307 363 W C 3.267 179.678 176.519 -0.179 0.000 1.200 363 W CA 2.181 59.389 57.345 -0.230 0.000 1.297 363 W CB -0.689 28.597 29.460 -0.290 0.000 1.140 363 W HN 0.240 nan 8.180 nan 0.000 0.507 364 T N -3.198 111.400 114.554 0.074 0.000 2.833 364 T HA -0.151 4.205 4.350 0.010 0.000 0.269 364 T C 1.747 176.397 174.700 -0.082 0.000 1.054 364 T CA 1.590 63.701 62.100 0.018 0.000 1.135 364 T CB -0.737 68.140 68.868 0.014 0.000 0.869 364 T HN -0.041 nan 8.240 nan 0.000 0.466 365 S N 1.099 116.679 115.700 -0.199 0.000 2.343 365 S HA -0.024 4.452 4.470 0.010 0.000 0.219 365 S C 1.731 176.119 174.600 -0.354 0.000 1.033 365 S CA 1.192 59.210 58.200 -0.304 0.000 1.014 365 S CB -0.744 62.194 63.200 -0.436 0.000 0.915 365 S HN 0.680 nan 8.310 nan 0.000 0.435 366 Y N 1.952 122.004 120.300 -0.412 0.000 2.207 366 Y HA -0.178 4.378 4.550 0.010 0.000 0.287 366 Y C 2.618 178.201 175.900 -0.528 0.000 1.156 366 Y CA 1.039 58.753 58.100 -0.643 0.000 1.182 366 Y CB -0.401 37.302 38.460 -1.262 0.000 0.979 366 Y HN 0.234 nan 8.280 nan 0.000 0.521 367 N N 0.456 119.044 118.700 -0.186 0.000 2.084 367 N HA -0.157 4.589 4.740 0.010 0.000 0.190 367 N C 1.510 177.051 175.510 0.053 0.000 1.030 367 N CA 1.497 54.602 53.050 0.092 0.000 0.849 367 N CB -0.093 38.498 38.487 0.172 0.000 1.012 367 N HN 0.192 nan 8.380 nan 0.000 0.423 368 K N -0.477 119.914 120.400 -0.014 0.000 2.057 368 K HA -0.040 4.287 4.320 0.010 0.000 0.207 368 K C 1.905 178.493 176.600 -0.021 0.000 1.049 368 K CA 1.003 57.277 56.287 -0.021 0.000 0.931 368 K CB -0.163 32.309 32.500 -0.047 0.000 0.714 368 K HN -0.001 nan 8.250 nan 0.000 0.440 369 V N 1.243 121.131 119.914 -0.042 0.000 2.295 369 V HA -0.258 3.868 4.120 0.010 0.000 0.246 369 V C 2.273 178.376 176.094 0.015 0.000 1.049 369 V CA 2.143 64.427 62.300 -0.026 0.000 1.024 369 V CB -0.611 31.185 31.823 -0.045 0.000 0.648 369 V HN 0.383 nan 8.190 nan 0.000 0.447 370 A N -0.630 122.223 122.820 0.056 0.000 2.015 370 A HA -0.162 4.164 4.320 0.010 0.000 0.219 370 A C 2.348 179.961 177.584 0.049 0.000 1.163 370 A CA 1.287 53.380 52.037 0.093 0.000 0.646 370 A CB -0.467 18.675 19.000 0.238 0.000 0.806 370 A HN 0.481 nan 8.150 nan 0.000 0.448 371 R N -0.339 120.185 120.500 0.040 0.000 2.096 371 R HA -0.130 4.216 4.340 0.010 0.000 0.235 371 R C 2.002 178.306 176.300 0.008 0.000 1.127 371 R CA 1.590 57.699 56.100 0.015 0.000 0.968 371 R CB -0.217 30.089 30.300 0.011 0.000 0.861 371 R HN 0.682 nan 8.270 nan 0.000 0.440 372 E N 0.269 120.473 120.200 0.007 0.000 2.072 372 E HA -0.158 4.198 4.350 0.010 0.000 0.191 372 E C 1.981 178.587 176.600 0.010 0.000 0.985 372 E CA 0.899 57.301 56.400 0.003 0.000 0.801 372 E CB 0.038 29.737 29.700 -0.003 0.000 0.750 372 E HN 0.219 nan 8.360 nan 0.000 0.452 373 I N 0.850 121.428 120.570 0.014 0.000 2.226 373 I HA -0.211 3.965 4.170 0.010 0.000 0.245 373 I C 2.424 178.557 176.117 0.027 0.000 1.100 373 I CA 1.054 62.365 61.300 0.018 0.000 1.374 373 I CB -1.191 36.821 38.000 0.019 0.000 1.057 373 I HN 0.015 nan 8.210 nan 0.000 0.413 374 V N 0.991 120.918 119.914 0.021 0.000 2.307 374 V HA -0.205 3.921 4.120 0.010 0.000 0.245 374 V C 2.533 178.676 176.094 0.082 0.000 1.045 374 V CA 1.425 63.753 62.300 0.047 0.000 1.024 374 V CB -0.470 31.343 31.823 -0.016 0.000 0.651 374 V HN 0.309 nan 8.190 nan 0.000 0.449 375 L N 0.028 121.277 121.223 0.044 0.000 2.465 375 L HA -0.018 4.328 4.340 0.010 0.000 0.224 375 L C 2.474 179.357 176.870 0.023 0.000 1.145 375 L CA 0.918 55.776 54.840 0.032 0.000 0.834 375 L CB -0.551 41.514 42.059 0.008 0.000 0.944 375 L HN 0.336 nan 8.230 nan 0.000 0.451 376 A N -0.326 122.509 122.820 0.024 0.000 2.014 376 A HA -0.143 4.183 4.320 0.010 0.000 0.218 376 A C 2.091 179.687 177.584 0.020 0.000 1.163 376 A CA 1.269 53.316 52.037 0.017 0.000 0.652 376 A CB -0.116 18.893 19.000 0.015 0.000 0.808 376 A HN 0.321 nan 8.150 nan 0.000 0.449 377 E N -0.958 119.264 120.200 0.037 0.000 2.276 377 E HA 0.080 4.436 4.350 0.010 0.000 0.193 377 E C 0.646 177.254 176.600 0.015 0.000 0.983 377 E CA 0.396 56.816 56.400 0.034 0.000 0.861 377 E CB 0.027 29.765 29.700 0.064 0.000 0.817 377 E HN 0.370 nan 8.360 nan 0.000 0.485 378 M N 0.082 119.693 119.600 0.019 0.000 3.092 378 M HA 0.291 4.777 4.480 0.010 0.000 0.228 378 M C 0.047 176.333 176.300 -0.024 0.000 1.301 378 M CA -0.292 54.999 55.300 -0.015 0.000 1.216 378 M CB -0.570 32.027 32.600 -0.005 0.000 1.356 378 M HN 0.001 nan 8.290 nan 0.000 0.463 379 A N -0.082 122.726 122.820 -0.020 0.000 2.674 379 A HA 0.473 4.799 4.320 0.010 0.000 0.286 379 A C 0.157 177.728 177.584 -0.021 0.000 0.980 379 A CA -0.543 51.481 52.037 -0.022 0.000 1.028 379 A CB 0.129 19.119 19.000 -0.016 0.000 1.199 379 A HN 0.351 nan 8.150 nan 0.000 0.499 386 E N -0.518 119.616 120.200 -0.111 0.000 2.358 386 E HA -0.013 4.343 4.350 0.010 0.000 0.195 386 E C 1.579 178.060 176.600 -0.198 0.000 1.010 386 E CA 1.088 57.428 56.400 -0.100 0.000 0.856 386 E CB 0.224 29.898 29.700 -0.043 0.000 0.795 386 E HN 0.294 nan 8.360 nan 0.000 0.504 387 G N 0.248 108.797 108.800 -0.420 0.000 2.656 387 G HA2 -0.087 3.879 3.960 0.010 0.000 0.211 387 G HA3 -0.087 3.879 3.960 0.010 0.000 0.211 387 G C 1.553 176.061 174.900 -0.653 0.000 1.137 387 G CA -0.178 44.329 45.100 -0.989 0.000 0.802 387 G HN -0.038 nan 8.290 nan 0.000 0.527 388 K N 0.475 120.652 120.400 -0.372 0.000 2.296 388 K HA 0.192 4.519 4.320 0.010 0.000 0.200 388 K C 2.103 178.625 176.600 -0.130 0.000 1.048 388 K CA 0.168 56.330 56.287 -0.209 0.000 0.966 388 K CB -0.087 32.325 32.500 -0.146 0.000 0.754 388 K HN 0.383 nan 8.250 nan 0.000 0.466 389 I N 0.603 121.103 120.570 -0.117 0.000 2.394 389 I HA -0.229 3.947 4.170 0.010 0.000 0.251 389 I C 1.646 177.750 176.117 -0.023 0.000 1.136 389 I CA 0.681 61.946 61.300 -0.059 0.000 1.425 389 I CB 0.261 38.234 38.000 -0.046 0.000 1.079 389 I HN -0.148 nan 8.210 nan 0.000 0.425 390 V N 0.968 120.874 119.914 -0.013 0.000 2.323 390 V HA -0.168 3.958 4.120 0.010 0.000 0.244 390 V C 2.682 178.808 176.094 0.053 0.000 1.041 390 V CA 1.631 63.983 62.300 0.087 0.000 1.025 390 V CB -1.146 30.780 31.823 0.171 0.000 0.656 390 V HN 0.505 nan 8.190 nan 0.000 0.451 391 A N -0.373 122.437 122.820 -0.017 0.000 1.933 391 A HA -0.185 4.141 4.320 0.010 0.000 0.218 391 A C 2.203 179.732 177.584 -0.092 0.000 1.175 391 A CA 1.584 53.580 52.037 -0.067 0.000 0.628 391 A CB -0.392 18.576 19.000 -0.053 0.000 0.814 391 A HN 0.481 nan 8.150 nan 0.000 0.444 392 E N -0.578 119.581 120.200 -0.068 0.000 2.106 392 E HA -0.119 4.237 4.350 0.010 0.000 0.192 392 E C 1.924 178.486 176.600 -0.064 0.000 0.984 392 E CA 0.766 57.127 56.400 -0.065 0.000 0.806 392 E CB -0.424 29.244 29.700 -0.052 0.000 0.750 392 E HN 0.475 nan 8.360 nan 0.000 0.458 393 L N 1.187 122.386 121.223 -0.040 0.000 2.056 393 L HA -0.096 4.250 4.340 0.010 0.000 0.207 393 L C 2.471 179.309 176.870 -0.052 0.000 1.078 393 L CA 1.550 56.370 54.840 -0.032 0.000 0.749 393 L CB -0.411 41.667 42.059 0.031 0.000 0.901 393 L HN -0.031 nan 8.230 nan 0.000 0.433 394 R N -0.873 119.573 120.500 -0.091 0.000 2.091 394 R HA -0.205 4.141 4.340 0.010 0.000 0.238 394 R C 2.547 178.710 176.300 -0.229 0.000 1.136 394 R CA 1.804 57.719 56.100 -0.307 0.000 0.959 394 R CB -0.213 29.632 30.300 -0.758 0.000 0.856 394 R HN 0.295 nan 8.270 nan 0.000 0.437 395 R N -0.024 120.371 120.500 -0.175 0.000 2.075 395 R HA -0.004 4.342 4.340 0.010 0.000 0.226 395 R C 2.124 178.361 176.300 -0.104 0.000 1.114 395 R CA 0.994 57.014 56.100 -0.132 0.000 0.972 395 R CB -0.039 30.196 30.300 -0.108 0.000 0.869 395 R HN 0.259 nan 8.270 nan 0.000 0.437 396 L N 0.964 122.126 121.223 -0.100 0.000 2.395 396 L HA 0.051 4.398 4.340 0.010 0.000 0.218 396 L C 0.652 177.450 176.870 -0.120 0.000 1.130 396 L CA 0.046 54.835 54.840 -0.085 0.000 0.826 396 L CB 0.029 42.050 42.059 -0.062 0.000 0.941 396 L HN 0.128 nan 8.230 nan 0.000 0.451 397 L N 0.416 121.528 121.223 -0.185 0.000 2.461 397 L HA 0.108 4.454 4.340 0.010 0.000 0.272 397 L C -1.822 174.964 176.870 -0.141 0.000 1.197 397 L CA -1.616 53.059 54.840 -0.275 0.000 0.836 397 L CB 0.172 42.057 42.059 -0.290 0.000 1.105 397 L HN -0.169 nan 8.230 nan 0.000 0.477 398 P HA 0.050 nan 4.420 nan 0.000 0.274 398 P C -0.293 176.991 177.300 -0.026 0.000 1.260 398 P CA -0.351 62.735 63.100 -0.023 0.000 0.793 398 P CB 0.512 32.237 31.700 0.041 0.000 1.048 399 D N -0.708 119.686 120.400 -0.010 0.000 2.264 399 D HA -0.062 4.584 4.640 0.010 0.000 0.208 399 D C 0.453 176.751 176.300 -0.003 0.000 0.966 399 D CA 1.549 55.541 54.000 -0.014 0.000 0.864 399 D CB 0.004 40.797 40.800 -0.011 0.000 0.933 399 D HN 0.251 nan 8.370 nan 0.000 0.499 400 K N -0.026 120.384 120.400 0.018 0.000 2.640 400 K HA 0.616 4.942 4.320 0.010 0.000 0.245 400 K C -1.597 175.040 176.600 0.061 0.000 0.962 400 K CA -0.381 55.927 56.287 0.036 0.000 0.896 400 K CB 1.563 34.093 32.500 0.049 0.000 1.147 400 K HN -0.036 nan 8.250 nan 0.000 0.445 401 A N 1.981 124.828 122.820 0.045 0.000 2.593 401 A HA 0.844 5.170 4.320 0.010 0.000 0.290 401 A C -1.058 176.551 177.584 0.042 0.000 1.126 401 A CA -0.733 51.355 52.037 0.084 0.000 0.695 401 A CB 1.707 20.731 19.000 0.041 0.000 1.290 401 A HN 0.641 nan 8.150 nan 0.000 0.414 402 G N -0.619 108.255 108.800 0.125 0.000 2.461 402 G HA2 0.634 4.601 3.960 0.010 0.000 0.323 402 G HA3 0.634 4.601 3.960 0.010 0.000 0.323 402 G C -1.689 173.288 174.900 0.128 0.000 1.229 402 G CA -0.383 44.747 45.100 0.050 0.000 0.941 402 G HN 1.232 nan 8.290 nan 0.000 0.477 403 L N 2.366 123.601 121.223 0.019 0.000 2.415 403 L HA 0.638 4.984 4.340 0.010 0.000 0.268 403 L C -1.480 175.405 176.870 0.024 0.000 0.984 403 L CA -0.951 53.924 54.840 0.058 0.000 0.853 403 L CB 1.182 43.210 42.059 -0.051 0.000 1.215 403 L HN 0.431 nan 8.230 nan 0.000 0.419 404 F N 5.433 125.392 119.950 0.015 0.000 2.410 404 F HA 0.610 5.143 4.527 0.011 0.000 0.348 404 F C -0.078 175.719 175.800 -0.005 0.000 1.106 404 F CA -0.124 57.874 58.000 -0.004 0.000 1.163 404 F CB 0.817 39.824 39.000 0.012 0.000 1.129 404 F HN 0.357 nan 8.300 nan 0.000 0.516 405 I N 4.786 125.352 120.570 -0.007 0.000 2.404 405 I HA 0.407 4.583 4.170 0.010 0.000 0.293 405 I C 0.600 176.797 176.117 0.132 0.000 0.992 405 I CA -0.758 60.566 61.300 0.041 0.000 1.149 405 I CB 1.545 39.495 38.000 -0.085 0.000 1.315 405 I HN 0.641 nan 8.210 nan 0.000 0.446 406 G N 2.985 111.872 108.800 0.144 0.000 2.636 406 G HA2 0.062 4.028 3.960 0.010 0.000 0.246 406 G HA3 0.062 4.028 3.960 0.010 0.000 0.246 406 G C 0.443 175.386 174.900 0.070 0.000 1.216 406 G CA -0.399 44.776 45.100 0.125 0.000 0.854 406 G HN 0.721 nan 8.290 nan 0.000 0.572 407 N N -0.469 118.267 118.700 0.060 0.000 2.398 407 N HA -0.008 4.738 4.740 0.010 0.000 0.188 407 N C 1.507 177.039 175.510 0.036 0.000 1.122 407 N CA 0.418 53.491 53.050 0.039 0.000 0.866 407 N CB 0.323 38.832 38.487 0.036 0.000 0.970 407 N HN 0.493 nan 8.380 nan 0.000 0.462 408 S N 0.665 116.391 115.700 0.043 0.000 2.140 408 S HA 0.177 4.653 4.470 0.010 0.000 0.218 408 S C 1.692 176.318 174.600 0.044 0.000 1.282 408 S CA -0.212 58.015 58.200 0.045 0.000 1.050 408 S CB 0.080 63.312 63.200 0.054 0.000 0.907 408 S HN -0.119 nan 8.310 nan 0.000 0.420 409 M N 1.541 121.170 119.600 0.048 0.000 2.267 409 M HA 0.014 4.500 4.480 0.010 0.000 0.263 409 M C -0.931 175.400 176.300 0.052 0.000 1.063 409 M CA 0.901 56.231 55.300 0.050 0.000 1.090 409 M CB -2.699 29.931 32.600 0.050 0.000 1.392 409 M HN 0.343 nan 8.290 nan 0.000 0.422 410 P HA -0.124 nan 4.420 nan 0.000 0.221 410 P C 1.622 178.943 177.300 0.035 0.000 1.145 410 P CA 1.053 64.181 63.100 0.046 0.000 0.795 410 P CB -0.105 31.622 31.700 0.046 0.000 0.775 411 I N -1.380 119.206 120.570 0.026 0.000 2.716 411 I HA -0.037 4.139 4.170 0.010 0.000 0.259 411 I C 2.115 178.240 176.117 0.013 0.000 1.172 411 I CA 1.080 62.384 61.300 0.006 0.000 1.478 411 I CB -0.078 37.920 38.000 -0.002 0.000 1.104 411 I HN -0.267 nan 8.210 nan 0.000 0.439 412 R N 0.043 120.561 120.500 0.031 0.000 2.153 412 R HA -0.045 4.301 4.340 0.010 0.000 0.218 412 R C 1.251 177.580 176.300 0.050 0.000 1.072 412 R CA 1.142 57.259 56.100 0.029 0.000 0.990 412 R CB -0.089 30.232 30.300 0.036 0.000 0.889 412 R HN 0.319 nan 8.270 nan 0.000 0.452 413 D N -0.399 120.064 120.400 0.106 0.000 2.333 413 D HA -0.053 4.593 4.640 0.010 0.000 0.208 413 D C 1.517 177.964 176.300 0.244 0.000 0.984 413 D CA 0.522 54.665 54.000 0.238 0.000 0.873 413 D CB 0.375 41.310 40.800 0.224 0.000 0.935 413 D HN -0.016 nan 8.370 nan 0.000 0.521 414 V N 0.860 120.846 119.914 0.120 0.000 3.129 414 V HA -0.122 4.004 4.120 0.010 0.000 0.259 414 V C 1.581 177.710 176.094 0.057 0.000 1.116 414 V CA 1.305 63.666 62.300 0.102 0.000 1.127 414 V CB 0.213 32.022 31.823 -0.024 0.000 0.742 414 V HN -0.066 nan 8.190 nan 0.000 0.474 415 D N -0.772 119.624 120.400 -0.008 0.000 2.249 415 D HA -0.074 4.572 4.640 0.010 0.000 0.205 415 D C 2.024 178.212 176.300 -0.187 0.000 0.962 415 D CA 1.626 55.570 54.000 -0.093 0.000 0.860 415 D CB 0.253 40.993 40.800 -0.100 0.000 0.955 415 D HN 0.490 nan 8.370 nan 0.000 0.505 416 T N -1.592 112.835 114.554 -0.212 0.000 3.033 416 T HA 0.008 4.364 4.350 0.010 0.000 0.248 416 T C 0.884 175.295 174.700 -0.480 0.000 1.040 416 T CA 0.496 62.315 62.100 -0.469 0.000 1.133 416 T CB -0.147 68.260 68.868 -0.770 0.000 0.895 416 T HN 0.148 nan 8.240 nan 0.000 0.465 417 Y N -0.380 119.924 120.300 0.007 0.000 2.555 417 Y HA 0.498 5.055 4.550 0.011 0.000 0.259 417 Y C 0.058 175.982 175.900 0.041 0.000 1.179 417 Y CA -1.408 56.698 58.100 0.010 0.000 1.230 417 Y CB 0.236 38.702 38.460 0.009 0.000 1.146 417 Y HN 0.136 nan 8.280 nan 0.000 0.526 418 F N 1.969 121.933 119.950 0.024 0.000 2.453 418 F HA 0.372 4.905 4.527 0.010 0.000 0.358 418 F C 0.581 176.360 175.800 -0.034 0.000 1.129 418 F CA -1.210 56.788 58.000 -0.003 0.000 1.200 418 F CB 0.229 39.222 39.000 -0.011 0.000 1.431 418 F HN -0.059 nan 8.300 nan 0.000 0.503 419 S N 2.352 118.042 115.700 -0.016 0.000 2.661 419 S HA 0.227 4.703 4.470 0.010 0.000 0.265 419 S C 0.007 174.607 174.600 -0.000 0.000 1.225 419 S CA -0.823 57.379 58.200 0.003 0.000 0.986 419 S CB 0.866 64.043 63.200 -0.037 0.000 1.008 419 S HN 0.693 nan 8.310 nan 0.000 0.565 420 Q N -0.029 119.787 119.800 0.027 0.000 2.300 420 Q HA 0.379 4.725 4.340 0.010 0.000 0.280 420 Q C -0.989 174.978 176.000 -0.055 0.000 1.033 420 Q CA -0.017 55.804 55.803 0.030 0.000 0.903 420 Q CB 0.297 29.061 28.738 0.042 0.000 1.195 420 Q HN 0.629 nan 8.270 nan 0.000 0.386 421 I N 2.638 123.173 120.570 -0.058 0.000 2.846 421 I HA 0.151 4.327 4.170 0.010 0.000 0.307 421 I C -0.460 175.584 176.117 -0.121 0.000 1.053 421 I CA -0.589 60.644 61.300 -0.110 0.000 1.050 421 I CB 1.810 39.718 38.000 -0.152 0.000 1.239 421 I HN 0.716 nan 8.210 nan 0.000 0.439 422 D N 5.530 125.851 120.400 -0.131 0.000 2.881 422 D HA 0.110 4.757 4.640 0.010 0.000 0.240 422 D C -0.560 175.665 176.300 -0.125 0.000 1.249 422 D CA -0.106 53.800 54.000 -0.157 0.000 0.839 422 D CB -0.089 40.630 40.800 -0.134 0.000 1.042 422 D HN 0.334 nan 8.370 nan 0.000 0.475 423 K N 0.365 120.705 120.400 -0.101 0.000 2.375 423 K HA 0.345 4.671 4.320 0.010 0.000 0.249 423 K C -0.609 175.961 176.600 -0.050 0.000 0.942 423 K CA -0.998 55.250 56.287 -0.065 0.000 0.806 423 K CB 2.164 34.637 32.500 -0.046 0.000 1.227 423 K HN -0.219 nan 8.250 nan 0.000 0.430 424 K N 2.367 122.746 120.400 -0.035 0.000 2.315 424 K HA 0.251 4.577 4.320 0.010 0.000 0.291 424 K C -0.632 175.953 176.600 -0.025 0.000 1.074 424 K CA 0.331 56.608 56.287 -0.016 0.000 0.936 424 K CB -0.044 32.456 32.500 0.001 0.000 1.049 424 K HN 0.366 nan 8.250 nan 0.000 0.471 425 I N 3.186 123.734 120.570 -0.036 0.000 2.439 425 I HA 0.164 4.340 4.170 0.010 0.000 0.283 425 I C -0.119 175.904 176.117 -0.157 0.000 1.023 425 I CA -0.993 60.261 61.300 -0.077 0.000 1.100 425 I CB 1.394 39.372 38.000 -0.037 0.000 1.238 425 I HN 0.202 nan 8.210 nan 0.000 0.445 426 K N 7.563 127.803 120.400 -0.266 0.000 2.363 426 K HA 0.389 4.715 4.320 0.010 0.000 0.289 426 K C -0.712 175.685 176.600 -0.339 0.000 1.063 426 K CA 0.131 56.164 56.287 -0.424 0.000 0.967 426 K CB 0.636 32.559 32.500 -0.961 0.000 0.987 426 K HN 0.591 nan 8.250 nan 0.000 0.473 427 M N 5.351 124.775 119.600 -0.293 0.000 2.205 427 M HA 0.389 4.875 4.480 0.010 0.000 0.344 427 M C -0.607 175.505 176.300 -0.313 0.000 1.085 427 M CA -0.590 54.535 55.300 -0.290 0.000 1.001 427 M CB 1.087 33.501 32.600 -0.309 0.000 1.626 427 M HN 0.204 nan 8.290 nan 0.000 0.442 428 L N 2.773 123.749 121.223 -0.411 0.000 2.386 428 L HA 1.011 5.357 4.340 0.010 0.000 0.271 428 L C -0.647 175.596 176.870 -1.046 0.000 0.993 428 L CA -0.592 53.891 54.840 -0.595 0.000 0.819 428 L CB 2.126 43.880 42.059 -0.508 0.000 1.294 428 L HN 0.797 nan 8.230 nan 0.000 0.414 429 A N 1.525 123.873 122.820 -0.786 0.000 2.587 429 A HA 0.673 4.999 4.320 0.010 0.000 0.293 429 A C -1.432 176.013 177.584 -0.233 0.000 1.087 429 A CA -0.763 50.889 52.037 -0.643 0.000 0.692 429 A CB 1.460 20.276 19.000 -0.305 0.000 1.291 429 A HN 0.606 nan 8.150 nan 0.000 0.407 430 N N 0.774 119.492 118.700 0.031 0.000 2.555 430 N HA 0.319 5.065 4.740 0.010 0.000 0.244 430 N C 0.188 175.737 175.510 0.065 0.000 1.114 430 N CA 0.032 53.159 53.050 0.130 0.000 0.963 430 N CB 0.955 39.587 38.487 0.242 0.000 1.276 430 N HN 0.566 nan 8.380 nan 0.000 0.510 431 R N 0.429 120.948 120.500 0.032 0.000 2.468 431 R HA 0.282 4.628 4.340 0.010 0.000 0.280 431 R C 1.557 177.880 176.300 0.037 0.000 0.963 431 R CA -0.155 55.959 56.100 0.023 0.000 1.083 431 R CB 0.145 30.444 30.300 -0.002 0.000 1.200 431 R HN 0.545 nan 8.270 nan 0.000 0.541 432 G N -0.502 108.329 108.800 0.051 0.000 2.654 432 G HA2 -0.087 3.879 3.960 0.010 0.000 0.215 432 G HA3 -0.087 3.879 3.960 0.010 0.000 0.215 432 G C 0.903 175.835 174.900 0.053 0.000 1.310 432 G CA 0.564 45.696 45.100 0.052 0.000 0.866 432 G HN 0.312 nan 8.290 nan 0.000 0.558 433 A N -0.352 122.503 122.820 0.059 0.000 2.345 433 A HA 0.329 4.655 4.320 0.010 0.000 0.225 433 A C 1.029 178.643 177.584 0.050 0.000 1.243 433 A CA 0.689 52.757 52.037 0.051 0.000 0.875 433 A CB -0.552 18.474 19.000 0.043 0.000 0.929 433 A HN 0.549 nan 8.150 nan 0.000 0.502 434 N N -0.912 117.821 118.700 0.055 0.000 1.188 434 N HA -0.255 4.491 4.740 0.010 0.000 0.128 434 N C 0.579 176.114 175.510 0.042 0.000 0.759 434 N CA 1.777 54.856 53.050 0.048 0.000 0.905 434 N CB -1.186 37.323 38.487 0.036 0.000 1.156 434 N HN 1.663 nan 8.380 nan 0.000 0.553 435 G N -0.162 108.648 108.800 0.017 0.000 2.721 435 G HA2 -0.058 3.908 3.960 0.010 0.000 0.686 435 G HA3 -0.058 3.908 3.960 0.010 0.000 0.686 435 G C 0.482 175.341 174.900 -0.068 0.000 1.236 435 G CA 0.050 45.139 45.100 -0.019 0.000 0.786 435 G HN 1.014 nan 8.290 nan 0.000 0.616 436 I N -1.580 118.920 120.570 -0.117 0.000 3.564 436 I HA 0.231 4.407 4.170 0.010 0.000 0.294 436 I C 0.519 176.420 176.117 -0.360 0.000 1.289 436 I CA 0.323 61.533 61.300 -0.150 0.000 1.325 436 I CB -0.168 37.801 38.000 -0.052 0.000 1.039 436 I HN 0.498 nan 8.210 nan 0.000 0.474 437 D N 1.483 121.570 120.400 -0.521 0.000 2.210 437 D HA 0.312 4.958 4.640 0.010 0.000 0.249 437 D C 1.011 176.783 176.300 -0.880 0.000 1.062 437 D CA -0.009 53.536 54.000 -0.757 0.000 0.891 437 D CB 1.652 42.064 40.800 -0.647 0.000 1.186 437 D HN 0.268 nan 8.370 nan 0.000 0.432 438 G N 1.121 109.376 108.800 -0.908 0.000 2.148 438 G HA2 -0.327 3.639 3.960 0.010 0.000 0.254 438 G HA3 -0.327 3.639 3.960 0.010 0.000 0.254 438 G C 0.872 175.303 174.900 -0.781 0.000 0.981 438 G CA 0.599 44.895 45.100 -1.339 0.000 0.670 438 G HN 1.065 nan 8.290 nan 0.000 0.528 439 V N -2.330 117.300 119.914 -0.475 0.000 3.041 439 V HA 0.121 4.247 4.120 0.010 0.000 0.260 439 V C 2.392 178.253 176.094 -0.388 0.000 1.105 439 V CA 1.794 63.884 62.300 -0.350 0.000 1.125 439 V CB -0.251 31.507 31.823 -0.109 0.000 0.730 439 V HN 0.317 nan 8.190 nan 0.000 0.479 440 V N 1.226 120.982 119.914 -0.263 0.000 2.283 440 V HA -0.169 3.957 4.120 0.010 0.000 0.243 440 V C 2.875 178.860 176.094 -0.180 0.000 1.039 440 V CA 2.468 64.654 62.300 -0.190 0.000 1.016 440 V CB -0.835 30.892 31.823 -0.161 0.000 0.650 440 V HN 0.620 nan 8.190 nan 0.000 0.449 441 S N 0.167 115.792 115.700 -0.126 0.000 2.382 441 S HA -0.188 4.288 4.470 0.010 0.000 0.228 441 S C 2.218 176.787 174.600 -0.051 0.000 1.027 441 S CA 1.630 59.854 58.200 0.039 0.000 0.991 441 S CB -0.316 62.976 63.200 0.153 0.000 0.823 441 S HN 0.586 nan 8.310 nan 0.000 0.469 442 S N 1.915 117.483 115.700 -0.220 0.000 2.353 442 S HA -0.102 4.374 4.470 0.010 0.000 0.222 442 S C 2.332 176.561 174.600 -0.619 0.000 1.035 442 S CA 1.120 59.091 58.200 -0.381 0.000 1.025 442 S CB -0.619 62.288 63.200 -0.488 0.000 0.902 442 S HN 0.638 nan 8.310 nan 0.000 0.440 443 A N 1.041 123.341 122.820 -0.867 0.000 1.933 443 A HA -0.040 4.286 4.320 0.010 0.000 0.218 443 A C 2.046 179.508 177.584 -0.204 0.000 1.175 443 A CA 1.190 52.910 52.037 -0.528 0.000 0.628 443 A CB -0.589 18.191 19.000 -0.367 0.000 0.814 443 A HN 0.384 nan 8.150 nan 0.000 0.444 444 L N -0.279 120.844 121.223 -0.167 0.000 2.156 444 L HA 0.035 4.382 4.340 0.010 0.000 0.208 444 L C 2.463 179.187 176.870 -0.244 0.000 1.095 444 L CA 1.716 56.535 54.840 -0.034 0.000 0.770 444 L CB -1.264 40.890 42.059 0.158 0.000 0.914 444 L HN 0.364 nan 8.230 nan 0.000 0.439 445 G N -1.462 106.959 108.800 -0.632 0.000 2.394 445 G HA2 -0.154 3.812 3.960 0.010 0.000 0.215 445 G HA3 -0.154 3.812 3.960 0.010 0.000 0.215 445 G C 1.609 176.174 174.900 -0.557 0.000 1.165 445 G CA 0.612 44.995 45.100 -1.195 0.000 0.784 445 G HN 0.487 nan 8.290 nan 0.000 0.535 446 A N 1.312 123.975 122.820 -0.260 0.000 2.015 446 A HA 0.015 4.341 4.320 0.010 0.000 0.219 446 A C 2.646 180.234 177.584 0.006 0.000 1.163 446 A CA 2.225 54.245 52.037 -0.028 0.000 0.646 446 A CB -0.607 18.508 19.000 0.193 0.000 0.806 446 A HN 0.731 nan 8.150 nan 0.000 0.448 447 S N -0.315 115.362 115.700 -0.039 0.000 2.474 447 S HA -0.079 4.397 4.470 0.010 0.000 0.235 447 S C 1.590 176.176 174.600 -0.023 0.000 0.997 447 S CA 1.240 59.445 58.200 0.008 0.000 0.949 447 S CB -0.676 62.530 63.200 0.010 0.000 0.766 447 S HN 0.259 nan 8.310 nan 0.000 0.517 448 V N 1.139 120.993 119.914 -0.099 0.000 2.515 448 V HA -0.066 4.060 4.120 0.010 0.000 0.250 448 V C 2.444 178.465 176.094 -0.122 0.000 1.058 448 V CA 1.430 63.676 62.300 -0.090 0.000 1.064 448 V CB -0.578 31.150 31.823 -0.160 0.000 0.675 448 V HN 0.510 nan 8.190 nan 0.000 0.461 449 V N -2.245 117.550 119.914 -0.200 0.000 2.490 449 V HA 0.171 4.297 4.120 0.010 0.000 0.238 449 V C 0.691 176.524 176.094 -0.434 0.000 1.056 449 V CA 0.640 62.701 62.300 -0.398 0.000 1.075 449 V CB -0.251 31.189 31.823 -0.637 0.000 0.746 449 V HN 0.350 nan 8.190 nan 0.000 0.479 450 F N 1.213 121.162 119.950 -0.002 0.000 2.410 450 F HA 0.651 5.184 4.527 0.010 0.000 0.349 450 F C 0.296 176.115 175.800 0.031 0.000 1.117 450 F CA -0.320 57.691 58.000 0.019 0.000 1.104 450 F CB 1.016 40.034 39.000 0.030 0.000 1.122 450 F HN 0.029 nan 8.300 nan 0.000 0.483 451 Q N 4.333 124.260 119.800 0.211 0.000 2.347 451 Q HA 0.395 4.741 4.340 0.010 0.000 0.271 451 Q C -2.562 173.529 176.000 0.152 0.000 1.064 451 Q CA -1.980 53.908 55.803 0.141 0.000 0.800 451 Q CB 2.678 31.460 28.738 0.073 0.000 1.304 451 Q HN 0.336 nan 8.270 nan 0.000 0.438 452 P HA 0.319 nan 4.420 nan 0.000 0.278 452 P C -0.574 176.863 177.300 0.228 0.000 1.238 452 P CA -0.485 62.707 63.100 0.154 0.000 0.794 452 P CB 0.879 32.691 31.700 0.186 0.000 0.955 453 M N 2.287 121.940 119.600 0.089 0.000 2.300 453 M HA 0.404 4.890 4.480 0.010 0.000 0.348 453 M C -0.742 175.551 176.300 -0.011 0.000 1.151 453 M CA -0.421 54.961 55.300 0.136 0.000 1.046 453 M CB 0.377 33.037 32.600 0.100 0.000 1.647 453 M HN 0.324 nan 8.290 nan 0.000 0.451 454 F N 3.460 123.448 119.950 0.063 0.000 2.546 454 F HA 0.589 5.123 4.527 0.011 0.000 0.320 454 F C -0.489 175.357 175.800 0.078 0.000 1.076 454 F CA -0.980 57.053 58.000 0.054 0.000 0.928 454 F CB 1.791 40.814 39.000 0.039 0.000 1.189 454 F HN 0.351 nan 8.300 nan 0.000 0.465 455 L N 4.807 126.158 121.223 0.213 0.000 2.372 455 L HA 0.578 4.924 4.340 0.010 0.000 0.273 455 L C -1.749 175.208 176.870 0.145 0.000 0.989 455 L CA -0.706 54.241 54.840 0.178 0.000 0.841 455 L CB 1.224 43.352 42.059 0.115 0.000 1.225 455 L HN 0.537 nan 8.230 nan 0.000 0.414 456 L N 6.464 127.772 121.223 0.141 0.000 2.265 456 L HA 0.654 5.000 4.340 0.010 0.000 0.288 456 L C -0.869 176.053 176.870 0.088 0.000 1.058 456 L CA 0.359 55.254 54.840 0.093 0.000 0.809 456 L CB 0.772 42.875 42.059 0.074 0.000 1.179 456 L HN 0.722 nan 8.230 nan 0.000 0.429 457 I N 3.075 123.680 120.570 0.058 0.000 2.913 457 I HA 0.623 4.799 4.170 0.010 0.000 0.302 457 I C 0.079 176.219 176.117 0.039 0.000 1.246 457 I CA -0.654 60.686 61.300 0.066 0.000 1.010 457 I CB 2.199 40.256 38.000 0.095 0.000 1.259 457 I HN 0.685 nan 8.210 nan 0.000 0.434 458 G N 2.535 111.375 108.800 0.065 0.000 2.528 458 G HA2 0.192 4.158 3.960 0.010 0.000 0.289 458 G HA3 0.192 4.158 3.960 0.010 0.000 0.289 458 G C 0.488 175.446 174.900 0.097 0.000 1.192 458 G CA -0.027 45.114 45.100 0.068 0.000 0.921 458 G HN 0.759 nan 8.290 nan 0.000 0.512 459 D N 0.076 120.544 120.400 0.113 0.000 2.178 459 D HA -0.131 4.515 4.640 0.010 0.000 0.202 459 D C 2.296 178.784 176.300 0.314 0.000 0.974 459 D CA 0.598 54.714 54.000 0.194 0.000 0.841 459 D CB -0.114 40.861 40.800 0.291 0.000 0.953 459 D HN 0.235 nan 8.370 nan 0.000 0.478 460 L N 1.081 122.449 121.223 0.242 0.000 2.017 460 L HA -0.131 4.215 4.340 0.010 0.000 0.208 460 L C 2.798 179.857 176.870 0.315 0.000 1.073 460 L CA 1.403 56.401 54.840 0.263 0.000 0.745 460 L CB -0.577 41.593 42.059 0.185 0.000 0.894 460 L HN -0.053 nan 8.230 nan 0.000 0.432 461 S N -1.074 114.758 115.700 0.220 0.000 2.383 461 S HA -0.164 4.312 4.470 0.010 0.000 0.227 461 S C 1.869 176.575 174.600 0.176 0.000 1.026 461 S CA 1.129 59.423 58.200 0.157 0.000 0.981 461 S CB -0.465 62.783 63.200 0.081 0.000 0.818 461 S HN 0.377 nan 8.310 nan 0.000 0.472 462 F N 1.141 121.129 119.950 0.064 0.000 2.134 462 F HA -0.179 4.353 4.527 0.009 0.000 0.299 462 F C 2.148 178.011 175.800 0.106 0.000 1.097 462 F CA 1.558 59.563 58.000 0.008 0.000 1.264 462 F CB -0.414 38.499 39.000 -0.146 0.000 1.001 462 F HN 0.288 nan 8.300 nan 0.000 0.479 463 Y N -0.252 120.128 120.300 0.133 0.000 2.181 463 Y HA -0.290 4.266 4.550 0.009 0.000 0.288 463 Y C 2.823 178.728 175.900 0.009 0.000 1.146 463 Y CA 2.248 60.412 58.100 0.106 0.000 1.164 463 Y CB -1.039 37.565 38.460 0.239 0.000 0.982 463 Y HN 0.150 nan 8.280 nan 0.000 0.515 464 H N -0.393 118.634 119.070 -0.071 0.000 2.319 464 H HA -0.156 4.406 4.556 0.010 0.000 0.299 464 H C 0.506 175.674 175.328 -0.265 0.000 1.092 464 H CA 2.081 58.026 56.048 -0.171 0.000 1.302 464 H CB -0.257 29.497 29.762 -0.015 0.000 1.373 464 H HN 0.405 nan 8.280 nan 0.000 0.497 465 D N -0.554 119.792 120.400 -0.091 0.000 2.892 465 D HA 0.052 4.698 4.640 0.010 0.000 0.291 465 D C 1.714 177.833 176.300 -0.302 0.000 1.341 465 D CA -0.173 53.725 54.000 -0.170 0.000 0.844 465 D CB -0.312 40.372 40.800 -0.194 0.000 1.093 465 D HN 0.257 nan 8.370 nan 0.000 0.480 466 M N 0.592 119.961 119.600 -0.386 0.000 2.117 466 M HA -0.168 4.318 4.480 0.010 0.000 0.262 466 M C 1.299 177.373 176.300 -0.377 0.000 1.065 466 M CA 1.388 56.389 55.300 -0.499 0.000 1.114 466 M CB 0.082 32.463 32.600 -0.365 0.000 1.361 466 M HN 0.081 nan 8.290 nan 0.000 0.408 467 N N -0.040 118.542 118.700 -0.196 0.000 2.550 467 N HA -0.038 4.708 4.740 0.010 0.000 0.186 467 N C 1.379 176.797 175.510 -0.154 0.000 1.110 467 N CA 1.270 54.276 53.050 -0.074 0.000 0.912 467 N CB -1.360 37.170 38.487 0.071 0.000 0.968 467 N HN 0.408 nan 8.380 nan 0.000 0.448 468 G N 0.425 109.108 108.800 -0.195 0.000 2.598 468 G HA2 -0.060 3.906 3.960 0.010 0.000 0.215 468 G HA3 -0.060 3.906 3.960 0.010 0.000 0.215 468 G C 1.367 176.147 174.900 -0.199 0.000 1.131 468 G CA 0.044 45.060 45.100 -0.140 0.000 0.785 468 G HN 0.347 nan 8.290 nan 0.000 0.539 469 L N -0.200 120.768 121.223 -0.426 0.000 2.456 469 L HA 0.059 4.405 4.340 0.010 0.000 0.224 469 L C 2.524 179.192 176.870 -0.336 0.000 1.148 469 L CA -0.055 54.501 54.840 -0.474 0.000 0.825 469 L CB -0.191 41.393 42.059 -0.791 0.000 0.937 469 L HN 0.217 nan 8.230 nan 0.000 0.450 470 L N -0.479 120.602 121.223 -0.236 0.000 2.083 470 L HA -0.219 4.127 4.340 0.010 0.000 0.209 470 L C 2.486 179.386 176.870 0.049 0.000 1.083 470 L CA 1.603 56.486 54.840 0.071 0.000 0.752 470 L CB -0.207 41.940 42.059 0.146 0.000 0.899 470 L HN 0.202 nan 8.230 nan 0.000 0.433 471 M N -0.869 118.740 119.600 0.015 0.000 2.159 471 M HA -0.113 4.373 4.480 0.010 0.000 0.263 471 M C 2.411 178.807 176.300 0.160 0.000 1.063 471 M CA 1.645 56.987 55.300 0.071 0.000 1.110 471 M CB -1.688 30.844 32.600 -0.114 0.000 1.374 471 M HN 0.433 nan 8.290 nan 0.000 0.411 472 A N -0.114 122.767 122.820 0.103 0.000 1.930 472 A HA -0.162 4.164 4.320 0.010 0.000 0.217 472 A C 2.380 180.033 177.584 0.115 0.000 1.175 472 A CA 1.636 53.743 52.037 0.118 0.000 0.627 472 A CB -0.474 18.572 19.000 0.076 0.000 0.815 472 A HN 0.459 nan 8.150 nan 0.000 0.443 473 K N 0.236 120.695 120.400 0.098 0.000 2.007 473 K HA -0.141 4.185 4.320 0.010 0.000 0.206 473 K C 2.089 178.704 176.600 0.025 0.000 1.047 473 K CA 1.631 57.967 56.287 0.082 0.000 0.937 473 K CB -0.148 32.416 32.500 0.107 0.000 0.718 473 K HN 0.571 nan 8.250 nan 0.000 0.438 474 K N -1.310 119.077 120.400 -0.022 0.000 2.366 474 K HA -0.095 4.231 4.320 0.010 0.000 0.198 474 K C 0.800 177.196 176.600 -0.340 0.000 1.044 474 K CA 1.165 57.339 56.287 -0.187 0.000 0.973 474 K CB 0.038 32.382 32.500 -0.260 0.000 0.767 474 K HN 0.125 nan 8.250 nan 0.000 0.475 475 Y N 1.287 121.611 120.300 0.039 0.000 2.531 475 Y HA 0.323 4.879 4.550 0.011 0.000 0.249 475 Y C -0.681 175.259 175.900 0.066 0.000 1.168 475 Y CA -0.737 57.398 58.100 0.057 0.000 1.226 475 Y CB 0.583 39.116 38.460 0.121 0.000 1.177 475 Y HN -0.081 nan 8.280 nan 0.000 0.527 476 K N 0.928 121.415 120.400 0.146 0.000 4.007 476 K HA -0.215 4.111 4.320 0.010 0.000 0.279 476 K C -0.655 176.016 176.600 0.117 0.000 0.919 476 K CA 0.433 56.785 56.287 0.108 0.000 0.800 476 K CB -1.258 31.287 32.500 0.076 0.000 1.572 476 K HN 0.368 nan 8.250 nan 0.000 0.443 477 M N 0.517 120.192 119.600 0.124 0.000 2.478 477 M HA 0.203 4.689 4.480 0.010 0.000 0.327 477 M C 0.269 176.591 176.300 0.037 0.000 1.187 477 M CA -0.762 54.602 55.300 0.105 0.000 1.022 477 M CB 1.302 33.992 32.600 0.150 0.000 1.629 477 M HN 0.164 nan 8.290 nan 0.000 0.461 478 N N 2.276 120.978 118.700 0.003 0.000 2.437 478 N HA 0.619 5.365 4.740 0.010 0.000 0.259 478 N C -2.070 173.395 175.510 -0.075 0.000 0.983 478 N CA -0.418 52.592 53.050 -0.066 0.000 0.937 478 N CB 0.760 39.196 38.487 -0.085 0.000 1.122 478 N HN 0.511 nan 8.380 nan 0.000 0.499 479 L N 2.554 123.713 121.223 -0.106 0.000 2.543 479 L HA 0.504 4.850 4.340 0.010 0.000 0.265 479 L C -1.208 175.556 176.870 -0.178 0.000 0.945 479 L CA -0.226 54.539 54.840 -0.124 0.000 0.869 479 L CB 2.133 44.170 42.059 -0.037 0.000 1.294 479 L HN 0.440 nan 8.230 nan 0.000 0.405 480 T N 6.317 120.665 114.554 -0.342 0.000 2.743 480 T HA 0.621 4.978 4.350 0.010 0.000 0.292 480 T C -0.105 174.514 174.700 -0.136 0.000 0.972 480 T CA 0.003 61.902 62.100 -0.334 0.000 0.967 480 T CB 0.369 68.781 68.868 -0.761 0.000 0.926 480 T HN 0.408 nan 8.240 nan 0.000 0.459 481 I N 3.384 123.931 120.570 -0.039 0.000 2.339 481 I HA 0.392 4.568 4.170 0.010 0.000 0.290 481 I C -0.349 175.750 176.117 -0.030 0.000 0.994 481 I CA -0.988 60.311 61.300 -0.002 0.000 1.191 481 I CB 1.629 39.640 38.000 0.019 0.000 1.343 481 I HN 0.243 nan 8.210 nan 0.000 0.458 482 V N 7.745 127.658 119.914 -0.002 0.000 2.328 482 V HA 0.387 4.513 4.120 0.010 0.000 0.278 482 V C 0.145 176.192 176.094 -0.077 0.000 1.021 482 V CA -0.407 61.877 62.300 -0.027 0.000 0.838 482 V CB 1.353 33.197 31.823 0.034 0.000 0.999 482 V HN 0.481 nan 8.190 nan 0.000 0.447 483 I N 5.407 125.881 120.570 -0.160 0.000 2.297 483 I HA 0.269 4.445 4.170 0.010 0.000 0.291 483 I C -0.020 176.039 176.117 -0.097 0.000 1.033 483 I CA -0.607 60.571 61.300 -0.204 0.000 1.253 483 I CB 1.635 39.360 38.000 -0.458 0.000 1.396 483 I HN 0.283 nan 8.210 nan 0.000 0.476 484 V N 5.780 125.667 119.914 -0.044 0.000 2.326 484 V HA 0.056 4.183 4.120 0.010 0.000 0.249 484 V C 0.518 176.623 176.094 0.019 0.000 1.114 484 V CA -0.279 62.017 62.300 -0.007 0.000 1.028 484 V CB -0.191 31.637 31.823 0.008 0.000 1.170 484 V HN 0.615 nan 8.190 nan 0.000 0.494 485 N N 4.075 122.798 118.700 0.038 0.000 2.555 485 N HA 0.087 4.833 4.740 0.010 0.000 0.244 485 N C 1.050 176.610 175.510 0.084 0.000 1.114 485 N CA -0.228 52.882 53.050 0.100 0.000 0.963 485 N CB 0.494 39.089 38.487 0.180 0.000 1.276 485 N HN 0.726 nan 8.380 nan 0.000 0.510 486 N N 1.874 120.618 118.700 0.073 0.000 2.290 486 N HA -0.018 4.729 4.740 0.010 0.000 0.179 486 N C 0.152 175.699 175.510 0.061 0.000 1.016 486 N CA 0.068 53.152 53.050 0.057 0.000 0.871 486 N CB -0.176 38.339 38.487 0.047 0.000 0.987 486 N HN 0.414 nan 8.380 nan 0.000 0.431 514 L N 1.990 123.090 121.223 -0.204 0.000 2.305 514 L HA 0.369 4.715 4.340 0.010 0.000 0.281 514 L C -0.143 176.464 176.870 -0.438 0.000 1.085 514 L CA -0.368 54.253 54.840 -0.365 0.000 0.813 514 L CB 0.738 42.433 42.059 -0.607 0.000 1.157 514 L HN 0.027 nan 8.230 nan 0.000 0.436 515 D N 2.940 123.197 120.400 -0.238 0.000 2.443 515 D HA 0.142 4.788 4.640 0.010 0.000 0.221 515 D C 0.550 176.769 176.300 -0.135 0.000 1.097 515 D CA -0.282 53.646 54.000 -0.121 0.000 0.865 515 D CB 0.762 41.632 40.800 0.117 0.000 1.034 515 D HN 0.314 nan 8.370 nan 0.000 0.511 516 F N 1.841 121.803 119.950 0.021 0.000 2.771 516 F HA 0.042 4.575 4.527 0.010 0.000 0.299 516 F C 2.521 178.185 175.800 -0.227 0.000 1.177 516 F CA -0.029 58.002 58.000 0.052 0.000 1.450 516 F CB 0.138 39.231 39.000 0.155 0.000 1.114 516 F HN 0.290 nan 8.300 nan 0.000 0.587 517 R N 0.132 120.265 120.500 -0.611 0.000 2.096 517 R HA -0.174 4.173 4.340 0.010 0.000 0.235 517 R C 1.806 177.807 176.300 -0.499 0.000 1.127 517 R CA 1.653 57.120 56.100 -1.054 0.000 0.968 517 R CB -0.329 29.226 30.300 -1.242 0.000 0.861 517 R HN 0.217 nan 8.270 nan 0.000 0.440 518 F N 0.174 120.064 119.950 -0.101 0.000 2.259 518 F HA 0.025 4.553 4.527 0.000 0.000 0.298 518 F C 2.457 178.306 175.800 0.082 0.000 1.088 518 F CA 0.890 58.881 58.000 -0.015 0.000 1.358 518 F CB -0.609 38.365 39.000 -0.042 0.000 1.040 518 F HN 0.109 nan 8.300 nan 0.000 0.505 519 A N 0.184 123.200 122.820 0.327 0.000 1.898 519 A HA 0.006 4.332 4.320 0.010 0.000 0.216 519 A C 2.441 180.309 177.584 0.474 0.000 1.181 519 A CA 1.583 53.873 52.037 0.422 0.000 0.620 519 A CB -1.207 18.163 19.000 0.618 0.000 0.819 519 A HN 0.283 nan 8.150 nan 0.000 0.442 520 A N -0.066 122.970 122.820 0.361 0.000 1.902 520 A HA 0.173 4.499 4.320 0.010 0.000 0.217 520 A C 2.492 180.227 177.584 0.251 0.000 1.181 520 A CA 2.036 54.273 52.037 0.332 0.000 0.623 520 A CB -0.988 18.179 19.000 0.277 0.000 0.818 520 A HN 1.034 nan 8.150 nan 0.000 0.443 521 A N -1.491 121.431 122.820 0.169 0.000 1.930 521 A HA -0.026 4.300 4.320 0.010 0.000 0.217 521 A C 2.050 179.716 177.584 0.137 0.000 1.175 521 A CA 1.418 53.533 52.037 0.129 0.000 0.627 521 A CB -0.688 18.373 19.000 0.102 0.000 0.815 521 A HN 0.630 nan 8.150 nan 0.000 0.443 522 F N -0.984 118.960 119.950 -0.010 0.000 2.134 522 F HA -0.167 4.364 4.527 0.007 0.000 0.299 522 F C 1.411 177.058 175.800 -0.256 0.000 1.097 522 F CA 1.490 59.377 58.000 -0.188 0.000 1.264 522 F CB -0.001 38.789 39.000 -0.349 0.000 1.001 522 F HN 0.295 nan 8.300 nan 0.000 0.479 523 Y N 0.424 120.817 120.300 0.155 0.000 2.532 523 Y HA 0.189 4.746 4.550 0.012 0.000 0.283 523 Y C 0.420 176.349 175.900 0.049 0.000 1.181 523 Y CA -0.395 57.740 58.100 0.058 0.000 1.256 523 Y CB -0.689 37.871 38.460 0.167 0.000 1.112 523 Y HN 0.036 nan 8.280 nan 0.000 0.521 524 D N -0.285 120.193 120.400 0.130 0.000 2.945 524 D HA -0.174 4.472 4.640 0.010 0.000 0.225 524 D C 0.107 176.498 176.300 0.152 0.000 1.158 524 D CA 0.851 54.914 54.000 0.105 0.000 0.805 524 D CB -0.882 39.958 40.800 0.067 0.000 1.098 524 D HN 0.360 nan 8.370 nan 0.000 0.426 525 A N 0.245 123.185 122.820 0.200 0.000 2.310 525 A HA 0.471 4.797 4.320 0.010 0.000 0.299 525 A C 0.032 177.720 177.584 0.175 0.000 1.147 525 A CA -0.504 51.663 52.037 0.216 0.000 0.818 525 A CB 0.756 19.919 19.000 0.271 0.000 1.096 525 A HN 0.048 nan 8.150 nan 0.000 0.495 526 D N 1.246 121.745 120.400 0.165 0.000 2.339 526 D HA 0.242 4.888 4.640 0.010 0.000 0.256 526 D C -0.730 175.568 176.300 -0.003 0.000 1.214 526 D CA 0.811 54.839 54.000 0.047 0.000 0.877 526 D CB 0.401 41.234 40.800 0.055 0.000 1.111 526 D HN 0.442 nan 8.370 nan 0.000 0.478 527 Y N 3.589 123.761 120.300 -0.212 0.000 2.310 527 Y HA 0.212 4.768 4.550 0.010 0.000 0.326 527 Y C -0.164 175.472 175.900 -0.440 0.000 1.151 527 Y CA -0.147 57.844 58.100 -0.182 0.000 1.195 527 Y CB 0.686 39.095 38.460 -0.085 0.000 1.210 527 Y HN 0.353 nan 8.280 nan 0.000 0.483 528 H N 4.710 123.358 119.070 -0.702 0.000 2.771 528 H HA 0.234 4.798 4.556 0.014 0.000 0.361 528 H C -1.331 173.516 175.328 -0.802 0.000 1.108 528 H CA -0.919 54.806 56.048 -0.537 0.000 1.201 528 H CB 2.135 31.745 29.762 -0.254 0.000 1.681 528 H HN 0.685 nan 8.280 nan 0.000 0.534 529 E N 2.160 122.138 120.200 -0.370 0.000 2.114 529 E HA 0.507 4.863 4.350 0.010 0.000 0.266 529 E C -1.060 175.493 176.600 -0.077 0.000 0.896 529 E CA -0.901 55.373 56.400 -0.210 0.000 0.750 529 E CB 0.916 30.597 29.700 -0.031 0.000 1.121 529 E HN 0.714 nan 8.360 nan 0.000 0.413 530 A N 4.899 127.679 122.820 -0.066 0.000 2.279 530 A HA 0.253 4.579 4.320 0.010 0.000 0.306 530 A C 0.377 177.950 177.584 -0.020 0.000 1.300 530 A CA -0.398 51.617 52.037 -0.038 0.000 0.925 530 A CB 0.459 19.432 19.000 -0.045 0.000 1.152 530 A HN 0.754 nan 8.150 nan 0.000 0.544 531 K N 1.054 121.448 120.400 -0.011 0.000 2.352 531 K HA 0.095 4.421 4.320 0.010 0.000 0.194 531 K C 0.609 177.203 176.600 -0.009 0.000 1.038 531 K CA 0.926 57.211 56.287 -0.003 0.000 1.023 531 K CB 0.318 32.821 32.500 0.005 0.000 0.840 531 K HN 0.786 nan 8.250 nan 0.000 0.519 532 S N -1.504 114.188 115.700 -0.014 0.000 2.697 532 S HA 0.241 4.717 4.470 0.010 0.000 0.289 532 S C 1.100 175.686 174.600 -0.023 0.000 1.149 532 S CA -0.952 57.238 58.200 -0.017 0.000 0.850 532 S CB 1.538 64.730 63.200 -0.014 0.000 1.151 532 S HN -0.198 nan 8.310 nan 0.000 0.491 533 V N 1.110 121.008 119.914 -0.026 0.000 2.332 533 V HA -0.161 3.965 4.120 0.010 0.000 0.248 533 V C 1.893 177.970 176.094 -0.028 0.000 1.055 533 V CA 2.475 64.757 62.300 -0.030 0.000 1.038 533 V CB -1.194 30.610 31.823 -0.032 0.000 0.651 533 V HN 0.893 nan 8.190 nan 0.000 0.450 534 D N -0.420 119.966 120.400 -0.024 0.000 2.224 534 D HA -0.109 4.537 4.640 0.010 0.000 0.205 534 D C 2.204 178.491 176.300 -0.022 0.000 0.965 534 D CA 0.826 54.813 54.000 -0.022 0.000 0.852 534 D CB -0.122 40.667 40.800 -0.018 0.000 0.947 534 D HN 0.513 nan 8.370 nan 0.000 0.494 535 E N -0.261 119.927 120.200 -0.021 0.000 2.150 535 E HA -0.109 4.247 4.350 0.010 0.000 0.193 535 E C 1.743 178.324 176.600 -0.032 0.000 0.985 535 E CA 0.196 56.584 56.400 -0.020 0.000 0.814 535 E CB 0.067 29.757 29.700 -0.016 0.000 0.752 535 E HN 0.160 nan 8.360 nan 0.000 0.466 536 L N 1.483 122.685 121.223 -0.035 0.000 2.056 536 L HA -0.138 4.208 4.340 0.010 0.000 0.207 536 L C 1.928 178.772 176.870 -0.043 0.000 1.078 536 L CA 1.739 56.553 54.840 -0.043 0.000 0.749 536 L CB -0.173 41.864 42.059 -0.037 0.000 0.901 536 L HN 0.018 nan 8.230 nan 0.000 0.433 537 E N -0.332 119.848 120.200 -0.034 0.000 2.085 537 E HA -0.269 4.087 4.350 0.010 0.000 0.194 537 E C 1.993 178.575 176.600 -0.029 0.000 0.994 537 E CA 1.763 58.147 56.400 -0.028 0.000 0.801 537 E CB -0.062 29.623 29.700 -0.025 0.000 0.743 537 E HN 0.651 nan 8.360 nan 0.000 0.453 538 E N 0.315 120.496 120.200 -0.033 0.000 2.106 538 E HA -0.142 4.214 4.350 0.010 0.000 0.192 538 E C 1.998 178.562 176.600 -0.060 0.000 0.984 538 E CA 0.804 57.185 56.400 -0.032 0.000 0.806 538 E CB -0.051 29.639 29.700 -0.017 0.000 0.750 538 E HN 0.195 nan 8.360 nan 0.000 0.458 539 A N 1.431 124.185 122.820 -0.110 0.000 1.873 539 A HA -0.151 4.175 4.320 0.010 0.000 0.215 539 A C 2.145 179.567 177.584 -0.271 0.000 1.186 539 A CA 0.922 52.773 52.037 -0.309 0.000 0.616 539 A CB -0.356 18.458 19.000 -0.311 0.000 0.823 539 A HN 0.096 nan 8.150 nan 0.000 0.442 540 I N 0.542 121.053 120.570 -0.098 0.000 2.226 540 I HA -0.214 3.962 4.170 0.010 0.000 0.245 540 I C 1.940 178.092 176.117 0.058 0.000 1.100 540 I CA 1.564 62.880 61.300 0.026 0.000 1.374 540 I CB -1.475 36.566 38.000 0.068 0.000 1.057 540 I HN 0.359 nan 8.210 nan 0.000 0.413 541 D N 0.773 121.189 120.400 0.028 0.000 2.117 541 D HA -0.223 4.423 4.640 0.010 0.000 0.197 541 D C 2.132 178.481 176.300 0.082 0.000 0.987 541 D CA 1.334 55.368 54.000 0.056 0.000 0.829 541 D CB 0.161 40.970 40.800 0.015 0.000 0.961 541 D HN 0.190 nan 8.370 nan 0.000 0.460 542 K N 0.980 121.400 120.400 0.033 0.000 2.097 542 K HA -0.031 4.295 4.320 0.010 0.000 0.205 542 K C 1.833 178.552 176.600 0.199 0.000 1.050 542 K CA 1.159 57.500 56.287 0.089 0.000 0.938 542 K CB -0.191 32.361 32.500 0.087 0.000 0.718 542 K HN -0.005 nan 8.250 nan 0.000 0.442 543 A N 0.179 123.054 122.820 0.092 0.000 1.898 543 A HA -0.127 4.199 4.320 0.010 0.000 0.216 543 A C 2.082 179.717 177.584 0.085 0.000 1.181 543 A CA 1.999 54.093 52.037 0.094 0.000 0.620 543 A CB -0.858 18.111 19.000 -0.052 0.000 0.819 543 A HN 0.484 nan 8.150 nan 0.000 0.442 544 S N -2.366 113.411 115.700 0.129 0.000 2.522 544 S HA -0.076 4.401 4.470 0.010 0.000 0.227 544 S C 1.677 176.367 174.600 0.149 0.000 0.986 544 S CA 0.924 59.203 58.200 0.130 0.000 0.929 544 S CB -0.645 62.675 63.200 0.200 0.000 0.769 544 S HN 0.568 nan 8.310 nan 0.000 0.529 545 Y N 2.944 123.299 120.300 0.092 0.000 2.395 545 Y HA 0.094 4.650 4.550 0.011 0.000 0.293 545 Y C 1.012 177.001 175.900 0.149 0.000 1.123 545 Y CA 0.867 59.031 58.100 0.106 0.000 1.227 545 Y CB 0.103 38.626 38.460 0.105 0.000 1.012 545 Y HN 0.688 nan 8.280 nan 0.000 0.552 546 H N -1.685 117.461 119.070 0.126 0.000 2.637 546 H HA 0.433 4.997 4.556 0.012 0.000 0.363 546 H C -1.076 174.274 175.328 0.037 0.000 1.131 546 H CA -1.207 54.882 56.048 0.068 0.000 1.183 546 H CB 0.966 30.799 29.762 0.119 0.000 1.637 546 H HN -0.199 nan 8.280 nan 0.000 0.531 547 K N 3.441 123.749 120.400 -0.154 0.000 2.278 547 K HA 0.446 4.772 4.320 0.010 0.000 0.289 547 K C -0.386 176.073 176.600 -0.235 0.000 1.080 547 K CA 0.385 56.559 56.287 -0.188 0.000 0.934 547 K CB 0.513 32.981 32.500 -0.054 0.000 1.093 547 K HN 0.878 nan 8.250 nan 0.000 0.459 548 G N 1.590 110.144 108.800 -0.411 0.000 2.321 548 G HA2 0.165 4.131 3.960 0.010 0.000 0.296 548 G HA3 0.165 4.131 3.960 0.010 0.000 0.296 548 G C -2.210 172.597 174.900 -0.154 0.000 1.287 548 G CA -1.027 43.956 45.100 -0.196 0.000 0.846 548 G HN 0.325 nan 8.290 nan 0.000 0.508 549 L N 1.454 122.713 121.223 0.059 0.000 2.281 549 L HA 0.612 4.958 4.340 0.010 0.000 0.285 549 L C -0.679 176.295 176.870 0.172 0.000 1.074 549 L CA -0.428 54.467 54.840 0.091 0.000 0.817 549 L CB 0.784 42.920 42.059 0.128 0.000 1.168 549 L HN 0.461 nan 8.230 nan 0.000 0.434 550 D N 5.642 126.114 120.400 0.120 0.000 2.481 550 D HA 0.428 5.074 4.640 0.010 0.000 0.244 550 D C -0.997 175.387 176.300 0.140 0.000 1.057 550 D CA -0.208 53.907 54.000 0.192 0.000 0.848 550 D CB 2.821 43.712 40.800 0.153 0.000 1.388 550 D HN 0.535 nan 8.370 nan 0.000 0.475 551 I N 2.471 123.160 120.570 0.199 0.000 2.500 551 I HA 0.393 4.569 4.170 0.010 0.000 0.286 551 I C -1.578 174.563 176.117 0.041 0.000 1.063 551 I CA -0.650 60.708 61.300 0.097 0.000 1.062 551 I CB 1.089 39.169 38.000 0.133 0.000 1.223 551 I HN 0.272 nan 8.210 nan 0.000 0.435 552 I N 7.169 127.705 120.570 -0.056 0.000 2.382 552 I HA 0.352 4.528 4.170 0.010 0.000 0.285 552 I C -0.180 175.848 176.117 -0.148 0.000 1.007 552 I CA -0.353 60.881 61.300 -0.110 0.000 1.142 552 I CB 1.655 39.601 38.000 -0.091 0.000 1.289 552 I HN 0.579 nan 8.210 nan 0.000 0.453 553 E N 6.170 126.262 120.200 -0.179 0.000 2.174 553 E HA 0.473 4.829 4.350 0.010 0.000 0.282 553 E C -1.391 175.184 176.600 -0.043 0.000 0.992 553 E CA -0.600 55.752 56.400 -0.080 0.000 0.803 553 E CB 1.583 31.337 29.700 0.091 0.000 1.090 553 E HN 0.351 nan 8.360 nan 0.000 0.396 554 V N 5.995 125.896 119.914 -0.022 0.000 2.326 554 V HA 0.258 4.385 4.120 0.010 0.000 0.281 554 V C 0.018 176.127 176.094 0.024 0.000 1.015 554 V CA -0.712 61.584 62.300 -0.006 0.000 0.823 554 V CB 1.101 32.912 31.823 -0.020 0.000 1.009 554 V HN 0.671 nan 8.190 nan 0.000 0.436 555 K N 0.000 120.424 120.400 0.041 0.000 2.780 555 K HA 0.000 4.326 4.320 0.010 0.000 0.191 555 K CA 0.000 56.320 56.287 0.056 0.000 0.838 555 K CB 0.000 32.542 32.500 0.070 0.000 1.064 555 K HN 0.000 nan 8.250 nan 0.000 0.543