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 1k0f_1_A DATA FIRST_RESID 32 DATA SEQUENCE GKPLVVTTIG MIADAVKNIA QGDVHLKGLM GPGVDPHLYT ATAGDVEWLG DATA SEQUENCE NADLILYNGL HLETKMGEVF SKLRGSRLVV AVSETIPVSQ RLSLEEAEFD DATA SEQUENCE PHVWFDVKLW SYSVKAVYES LCKLLPGKTR EFTQRYQAYQ QQLDKLDAYV DATA SEQUENCE RRKAQSLPAE RRVLVTAHDA FGYFSRAYGF EVKGLQGVST ASEASAHDMQ DATA SEQUENCE ELAAFIAQRK LPAIFIESSI PHKNVEALRD AVQARGHVVQ IGGELFSDAM DATA SEQUENCE GDAGTSEGTY VGMVTHNIDT IVAALAR 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 32 G HA2 0.000 nan 3.960 nan 0.000 0.244 32 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 32 G C 0.000 174.974 174.900 0.124 0.000 0.946 32 G CA 0.000 45.163 45.100 0.106 0.000 0.502 33 K N 1.549 122.036 120.400 0.144 0.000 2.485 33 K HA 0.251 4.571 4.320 -0.001 0.000 0.277 33 K C -2.097 174.627 176.600 0.207 0.000 0.990 33 K CA -0.803 55.536 56.287 0.087 0.000 0.994 33 K CB 0.535 32.961 32.500 -0.124 0.000 0.906 33 K HN 0.311 nan 8.250 nan 0.000 0.488 34 P HA -0.036 nan 4.420 nan 0.000 0.269 34 P C -0.771 176.627 177.300 0.164 0.000 1.209 34 P CA -0.429 62.749 63.100 0.129 0.000 0.776 34 P CB 0.522 32.274 31.700 0.086 0.000 0.876 35 L N 4.527 125.839 121.223 0.148 0.000 2.283 35 L HA 0.227 4.567 4.340 -0.001 0.000 0.287 35 L C -0.590 176.349 176.870 0.116 0.000 1.073 35 L CA -0.297 54.641 54.840 0.163 0.000 0.822 35 L CB 0.424 42.574 42.059 0.151 0.000 1.186 35 L HN 0.065 nan 8.230 nan 0.000 0.436 36 V N 5.993 125.965 119.914 0.097 0.000 2.472 36 V HA 0.551 4.671 4.120 -0.001 0.000 0.290 36 V C -0.306 175.817 176.094 0.049 0.000 1.037 36 V CA -0.592 61.734 62.300 0.044 0.000 0.908 36 V CB 1.857 33.676 31.823 -0.008 0.000 0.985 36 V HN 0.502 nan 8.190 nan 0.000 0.454 37 V N 4.052 123.991 119.914 0.042 0.000 2.525 37 V HA 0.620 4.740 4.120 -0.001 0.000 0.299 37 V C 0.057 176.161 176.094 0.018 0.000 1.034 37 V CA -0.327 61.996 62.300 0.038 0.000 0.863 37 V CB 2.265 34.148 31.823 0.101 0.000 0.999 37 V HN 1.047 nan 8.190 nan 0.000 0.423 38 T N 0.495 115.036 114.554 -0.022 0.000 2.930 38 T HA 0.601 4.950 4.350 -0.001 0.000 0.290 38 T C 0.780 175.458 174.700 -0.037 0.000 1.052 38 T CA 0.264 62.352 62.100 -0.021 0.000 1.017 38 T CB 2.148 70.981 68.868 -0.057 0.000 1.137 38 T HN 0.700 nan 8.240 nan 0.000 0.511 39 T N 0.558 115.104 114.554 -0.013 0.000 3.440 39 T HA 0.289 4.639 4.350 -0.001 0.000 0.209 39 T C 1.350 175.932 174.700 -0.197 0.000 0.906 39 T CA 0.213 62.266 62.100 -0.078 0.000 1.757 39 T CB -0.994 67.901 68.868 0.044 0.000 1.568 39 T HN 0.951 nan 8.240 nan 0.000 0.454 40 I N 1.108 121.559 120.570 -0.198 0.000 2.752 40 I HA 0.501 4.670 4.170 -0.001 0.000 0.287 40 I C 1.807 177.771 176.117 -0.255 0.000 1.188 40 I CA -0.441 60.682 61.300 -0.294 0.000 1.427 40 I CB 0.309 38.059 38.000 -0.417 0.000 1.365 40 I HN 0.441 nan 8.210 nan 0.000 0.585 41 G N 4.606 113.244 108.800 -0.270 0.000 2.462 41 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.220 41 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.220 41 G C 1.227 176.019 174.900 -0.179 0.000 1.121 41 G CA 0.845 45.818 45.100 -0.213 0.000 0.758 41 G HN 0.734 nan 8.290 nan 0.000 0.559 42 M N 0.359 119.805 119.600 -0.255 0.000 2.106 42 M HA 0.027 4.507 4.480 -0.001 0.000 0.259 42 M C 2.424 178.761 176.300 0.062 0.000 1.068 42 M CA 1.239 56.437 55.300 -0.170 0.000 1.100 42 M CB -0.421 31.873 32.600 -0.511 0.000 1.351 42 M HN 0.220 nan 8.290 nan 0.000 0.404 43 I N -0.708 119.888 120.570 0.045 0.000 2.202 43 I HA -0.252 3.917 4.170 -0.001 0.000 0.242 43 I C 2.508 178.605 176.117 -0.034 0.000 1.091 43 I CA 1.157 62.488 61.300 0.053 0.000 1.368 43 I CB -0.813 37.186 38.000 -0.001 0.000 1.058 43 I HN 0.274 nan 8.210 nan 0.000 0.410 44 A N 0.649 123.426 122.820 -0.073 0.000 1.948 44 A HA -0.338 3.981 4.320 -0.001 0.000 0.220 44 A C 1.952 179.472 177.584 -0.107 0.000 1.177 44 A CA 2.551 54.528 52.037 -0.100 0.000 0.636 44 A CB -0.834 18.096 19.000 -0.115 0.000 0.815 44 A HN 0.501 nan 8.150 nan 0.000 0.449 45 D N -0.592 119.767 120.400 -0.069 0.000 2.097 45 D HA -0.001 4.639 4.640 -0.001 0.000 0.197 45 D C 2.075 178.249 176.300 -0.210 0.000 0.984 45 D CA 1.583 55.542 54.000 -0.068 0.000 0.826 45 D CB -0.217 40.627 40.800 0.072 0.000 0.973 45 D HN 0.345 nan 8.370 nan 0.000 0.460 46 A N -0.165 122.581 122.820 -0.122 0.000 1.940 46 A HA -0.124 4.195 4.320 -0.001 0.000 0.219 46 A C 2.454 179.814 177.584 -0.373 0.000 1.176 46 A CA 1.520 53.380 52.037 -0.294 0.000 0.631 46 A CB -0.828 18.202 19.000 0.050 0.000 0.814 46 A HN 0.235 nan 8.150 nan 0.000 0.446 47 V N 0.260 120.026 119.914 -0.248 0.000 2.237 47 V HA -0.288 3.832 4.120 -0.001 0.000 0.245 47 V C 2.463 178.392 176.094 -0.276 0.000 1.046 47 V CA 2.319 64.467 62.300 -0.254 0.000 1.007 47 V CB -0.700 31.013 31.823 -0.184 0.000 0.638 47 V HN 0.545 nan 8.190 nan 0.000 0.445 48 K N 0.220 120.482 120.400 -0.230 0.000 2.052 48 K HA -0.257 4.062 4.320 -0.001 0.000 0.215 48 K C 2.000 178.468 176.600 -0.219 0.000 1.053 48 K CA 1.983 58.156 56.287 -0.191 0.000 0.934 48 K CB -0.515 31.894 32.500 -0.152 0.000 0.717 48 K HN 0.489 nan 8.250 nan 0.000 0.450 49 N N 0.714 119.208 118.700 -0.345 0.000 2.120 49 N HA -0.121 4.619 4.740 -0.001 0.000 0.188 49 N C 2.019 177.391 175.510 -0.229 0.000 1.024 49 N CA 1.235 54.079 53.050 -0.343 0.000 0.852 49 N CB -0.146 37.893 38.487 -0.748 0.000 1.003 49 N HN 0.214 nan 8.380 nan 0.000 0.424 50 I N 0.924 121.321 120.570 -0.289 0.000 2.260 50 I HA -0.083 4.087 4.170 -0.001 0.000 0.237 50 I C 2.433 178.337 176.117 -0.354 0.000 1.075 50 I CA 0.782 61.953 61.300 -0.214 0.000 1.376 50 I CB -0.338 37.515 38.000 -0.244 0.000 1.107 50 I HN -0.018 nan 8.210 nan 0.000 0.420 51 A N -0.654 121.821 122.820 -0.575 0.000 1.968 51 A HA -0.100 4.219 4.320 -0.001 0.000 0.217 51 A C 1.362 178.916 177.584 -0.049 0.000 1.169 51 A CA 0.770 52.433 52.037 -0.623 0.000 0.638 51 A CB -0.223 18.469 19.000 -0.515 0.000 0.812 51 A HN 0.600 nan 8.150 nan 0.000 0.446 52 Q N -2.824 116.923 119.800 -0.089 0.000 1.675 52 Q HA -0.266 4.074 4.340 -0.001 0.000 0.365 52 Q C 1.135 177.125 176.000 -0.016 0.000 0.856 52 Q CA 1.406 57.192 55.803 -0.028 0.000 0.832 52 Q CB -1.884 26.874 28.738 0.034 0.000 3.604 52 Q HN 0.847 nan 8.270 nan 0.000 0.678 53 G N 0.754 109.559 108.800 0.008 0.000 3.314 53 G HA2 0.091 4.050 3.960 -0.001 0.000 0.238 53 G HA3 0.091 4.050 3.960 -0.001 0.000 0.238 53 G C 0.256 175.142 174.900 -0.023 0.000 1.184 53 G CA 0.343 45.429 45.100 -0.024 0.000 0.806 53 G HN 0.352 nan 8.290 nan 0.000 0.536 54 D N 0.344 120.783 120.400 0.065 0.000 2.340 54 D HA 0.077 4.716 4.640 -0.001 0.000 0.220 54 D C 1.043 177.388 176.300 0.074 0.000 1.039 54 D CA 0.489 54.557 54.000 0.113 0.000 0.866 54 D CB 0.939 41.940 40.800 0.335 0.000 0.913 54 D HN 0.355 nan 8.370 nan 0.000 0.523 55 V N -2.527 117.375 119.914 -0.021 0.000 3.188 55 V HA 0.458 4.577 4.120 -0.001 0.000 0.305 55 V C -1.284 174.729 176.094 -0.135 0.000 1.232 55 V CA -1.062 61.211 62.300 -0.046 0.000 1.043 55 V CB 2.330 34.160 31.823 0.012 0.000 1.068 55 V HN -0.128 nan 8.190 nan 0.000 0.439 56 H N 1.999 121.100 119.070 0.051 0.000 2.519 56 H HA 0.749 5.305 4.556 -0.001 0.000 0.316 56 H C -0.508 174.848 175.328 0.047 0.000 1.065 56 H CA -0.197 55.887 56.048 0.061 0.000 1.264 56 H CB 1.671 31.488 29.762 0.091 0.000 1.413 56 H HN 0.798 nan 8.280 nan 0.000 0.465 57 L N 3.273 124.566 121.223 0.116 0.000 2.346 57 L HA 0.498 4.837 4.340 -0.001 0.000 0.276 57 L C -0.961 175.897 176.870 -0.020 0.000 1.006 57 L CA -0.939 53.919 54.840 0.030 0.000 0.817 57 L CB 1.401 43.440 42.059 -0.033 0.000 1.272 57 L HN 0.492 nan 8.230 nan 0.000 0.421 58 K N 3.314 123.668 120.400 -0.076 0.000 2.535 58 K HA 0.716 5.036 4.320 -0.001 0.000 0.253 58 K C -0.476 175.988 176.600 -0.226 0.000 0.953 58 K CA -0.257 55.884 56.287 -0.244 0.000 0.863 58 K CB 1.409 33.668 32.500 -0.403 0.000 1.111 58 K HN 0.822 nan 8.250 nan 0.000 0.431 59 G N 5.035 113.696 108.800 -0.231 0.000 2.391 59 G HA2 0.198 4.157 3.960 -0.001 0.000 0.305 59 G HA3 0.198 4.157 3.960 -0.001 0.000 0.305 59 G C 0.555 175.309 174.900 -0.245 0.000 1.072 59 G CA -0.528 44.450 45.100 -0.203 0.000 1.016 59 G HN 0.754 nan 8.290 nan 0.000 0.418 60 L N 1.990 123.075 121.223 -0.230 0.000 2.093 60 L HA 0.066 4.405 4.340 -0.001 0.000 0.208 60 L C 1.340 178.002 176.870 -0.347 0.000 1.085 60 L CA 1.130 55.827 54.840 -0.238 0.000 0.755 60 L CB -0.138 41.825 42.059 -0.160 0.000 0.904 60 L HN 0.490 nan 8.230 nan 0.000 0.435 61 M N -0.401 118.941 119.600 -0.429 0.000 2.072 61 M HA 0.378 4.858 4.480 -0.001 0.000 0.331 61 M C 0.190 176.322 176.300 -0.280 0.000 1.004 61 M CA -0.229 54.761 55.300 -0.516 0.000 0.952 61 M CB 1.432 33.638 32.600 -0.656 0.000 1.511 61 M HN -0.094 nan 8.290 nan 0.000 0.422 62 G N 2.638 111.332 108.800 -0.178 0.000 2.568 62 G HA2 0.715 4.675 3.960 -0.001 0.000 0.293 62 G HA3 0.715 4.675 3.960 -0.001 0.000 0.293 62 G C -2.790 172.063 174.900 -0.078 0.000 1.347 62 G CA -1.538 43.489 45.100 -0.122 0.000 1.039 62 G HN 0.339 nan 8.290 nan 0.000 0.523 63 P HA 0.033 nan 4.420 nan 0.000 0.268 63 P C 0.973 178.296 177.300 0.038 0.000 1.189 63 P CA 1.510 64.616 63.100 0.010 0.000 0.771 63 P CB 0.288 32.003 31.700 0.025 0.000 0.822 64 G N 0.324 109.175 108.800 0.085 0.000 2.212 64 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.267 64 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.267 64 G C 0.010 174.948 174.900 0.063 0.000 1.002 64 G CA 0.136 45.285 45.100 0.081 0.000 0.729 64 G HN 0.545 nan 8.290 nan 0.000 0.517 65 V N 1.012 120.947 119.914 0.035 0.000 2.350 65 V HA 0.385 4.504 4.120 -0.001 0.000 0.276 65 V C -0.046 176.049 176.094 0.002 0.000 1.028 65 V CA -0.852 61.467 62.300 0.032 0.000 0.860 65 V CB 1.784 33.590 31.823 -0.028 0.000 0.990 65 V HN 0.333 nan 8.190 nan 0.000 0.453 66 D N 7.709 128.142 120.400 0.055 0.000 2.365 66 D HA 0.263 4.903 4.640 -0.001 0.000 0.237 66 D C -1.629 174.676 176.300 0.008 0.000 1.190 66 D CA -2.043 51.968 54.000 0.018 0.000 0.867 66 D CB 2.167 43.013 40.800 0.076 0.000 1.050 66 D HN 0.203 nan 8.370 nan 0.000 0.491 67 P HA -0.158 nan 4.420 nan 0.000 0.218 67 P C 1.157 178.440 177.300 -0.028 0.000 1.148 67 P CA 1.047 64.063 63.100 -0.139 0.000 0.822 67 P CB 0.165 31.716 31.700 -0.249 0.000 0.784 68 H N 0.035 119.158 119.070 0.088 0.000 2.251 68 H HA -0.081 4.475 4.556 -0.001 0.000 0.294 68 H C 1.395 176.762 175.328 0.064 0.000 1.078 68 H CA 1.226 57.313 56.048 0.065 0.000 1.246 68 H CB -1.217 28.592 29.762 0.078 0.000 1.358 68 H HN 0.170 nan 8.280 nan 0.000 0.488 69 L N 0.380 121.732 121.223 0.215 0.000 2.805 69 L HA 0.143 4.482 4.340 -0.001 0.000 0.237 69 L C -0.109 176.821 176.870 0.099 0.000 1.252 69 L CA -0.228 54.688 54.840 0.126 0.000 1.064 69 L CB -0.544 41.574 42.059 0.099 0.000 1.361 69 L HN 0.090 nan 8.230 nan 0.000 0.474 70 Y N 0.651 120.950 120.300 -0.002 0.000 2.323 70 Y HA 0.492 5.042 4.550 -0.001 0.000 0.331 70 Y C 0.250 176.120 175.900 -0.049 0.000 1.092 70 Y CA -0.551 57.531 58.100 -0.030 0.000 1.150 70 Y CB 1.191 39.623 38.460 -0.047 0.000 1.200 70 Y HN 0.052 nan 8.280 nan 0.000 0.472 71 T N 4.292 118.534 114.554 -0.520 0.000 2.863 71 T HA 0.649 4.998 4.350 -0.001 0.000 0.285 71 T C -0.610 173.853 174.700 -0.394 0.000 1.009 71 T CA -0.805 61.106 62.100 -0.314 0.000 0.989 71 T CB 1.487 70.212 68.868 -0.239 0.000 1.004 71 T HN 0.822 nan 8.240 nan 0.000 0.455 72 A N 3.242 125.984 122.820 -0.131 0.000 2.410 72 A HA 0.516 4.835 4.320 -0.001 0.000 0.292 72 A C 1.178 178.724 177.584 -0.064 0.000 1.232 72 A CA -0.579 51.442 52.037 -0.026 0.000 0.893 72 A CB -0.802 18.185 19.000 -0.022 0.000 1.131 72 A HN 0.971 nan 8.150 nan 0.000 0.530 73 T N 0.385 114.900 114.554 -0.064 0.000 2.619 73 T HA 0.337 4.687 4.350 -0.001 0.000 0.330 73 T C 1.617 176.326 174.700 0.015 0.000 1.037 73 T CA 0.194 62.269 62.100 -0.042 0.000 1.005 73 T CB 0.201 69.053 68.868 -0.026 0.000 1.084 73 T HN 1.147 nan 8.240 nan 0.000 0.521 74 A N 0.604 123.435 122.820 0.019 0.000 1.865 74 A HA 0.108 4.427 4.320 -0.001 0.000 0.217 74 A C 2.600 180.228 177.584 0.074 0.000 1.191 74 A CA 2.151 54.206 52.037 0.030 0.000 0.623 74 A CB -1.876 17.134 19.000 0.017 0.000 0.826 74 A HN 1.120 nan 8.150 nan 0.000 0.444 75 G N -0.165 108.709 108.800 0.123 0.000 2.459 75 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.217 75 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.217 75 G C 1.185 176.336 174.900 0.419 0.000 1.183 75 G CA 1.210 46.454 45.100 0.240 0.000 0.776 75 G HN 0.496 nan 8.290 nan 0.000 0.552 76 D N 0.383 120.975 120.400 0.321 0.000 2.137 76 D HA -0.150 4.489 4.640 -0.001 0.000 0.189 76 D C 2.667 179.107 176.300 0.233 0.000 0.998 76 D CA 1.536 55.697 54.000 0.268 0.000 0.839 76 D CB -0.814 40.079 40.800 0.156 0.000 0.962 76 D HN 0.134 nan 8.370 nan 0.000 0.446 77 V N 1.268 121.258 119.914 0.127 0.000 2.794 77 V HA -0.239 3.880 4.120 -0.001 0.000 0.260 77 V C 2.370 178.519 176.094 0.092 0.000 1.103 77 V CA 1.999 64.346 62.300 0.077 0.000 1.125 77 V CB -0.532 31.305 31.823 0.023 0.000 0.702 77 V HN 0.301 nan 8.190 nan 0.000 0.494 78 E N -1.200 119.068 120.200 0.113 0.000 2.042 78 E HA -0.186 4.163 4.350 -0.001 0.000 0.189 78 E C 2.059 178.696 176.600 0.061 0.000 0.974 78 E CA 0.845 57.269 56.400 0.040 0.000 0.806 78 E CB -0.336 29.342 29.700 -0.038 0.000 0.769 78 E HN 0.572 nan 8.360 nan 0.000 0.451 79 W N 1.526 122.832 121.300 0.011 0.000 2.304 79 W HA -0.188 4.472 4.660 -0.000 0.000 0.315 79 W C 2.334 178.867 176.519 0.024 0.000 1.233 79 W CA 1.236 58.589 57.345 0.014 0.000 1.261 79 W CB -0.600 28.872 29.460 0.020 0.000 1.150 79 W HN 0.141 nan 8.180 nan 0.000 0.494 80 L N -0.243 121.155 121.223 0.292 0.000 1.990 80 L HA -0.213 4.127 4.340 -0.001 0.000 0.213 80 L C 2.718 179.667 176.870 0.132 0.000 1.072 80 L CA 1.698 56.654 54.840 0.194 0.000 0.755 80 L CB -1.578 40.584 42.059 0.170 0.000 0.889 80 L HN 0.202 nan 8.230 nan 0.000 0.432 81 G N 0.009 108.867 108.800 0.097 0.000 2.507 81 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.221 81 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.221 81 G C 1.215 176.139 174.900 0.039 0.000 1.119 81 G CA 1.265 46.396 45.100 0.052 0.000 0.751 81 G HN 0.466 nan 8.290 nan 0.000 0.574 82 N N 0.626 119.350 118.700 0.041 0.000 2.254 82 N HA 0.235 4.974 4.740 -0.001 0.000 0.190 82 N C 0.975 176.520 175.510 0.057 0.000 1.107 82 N CA 0.426 53.490 53.050 0.024 0.000 0.869 82 N CB 0.337 38.808 38.487 -0.026 0.000 0.983 82 N HN 0.337 nan 8.380 nan 0.000 0.487 83 A N 1.114 123.991 122.820 0.094 0.000 2.483 83 A HA 0.076 4.396 4.320 -0.001 0.000 0.238 83 A C 0.642 178.267 177.584 0.069 0.000 1.070 83 A CA 0.168 52.266 52.037 0.101 0.000 0.770 83 A CB 0.418 19.488 19.000 0.117 0.000 1.008 83 A HN 0.046 nan 8.150 nan 0.000 0.497 84 D N -0.187 120.251 120.400 0.063 0.000 2.355 84 D HA 0.146 4.786 4.640 -0.001 0.000 0.206 84 D C -0.243 176.076 176.300 0.032 0.000 1.010 84 D CA 0.694 54.721 54.000 0.045 0.000 0.875 84 D CB 0.380 41.209 40.800 0.048 0.000 0.966 84 D HN 0.323 nan 8.370 nan 0.000 0.512 85 L N 1.036 122.279 121.223 0.034 0.000 2.482 85 L HA 0.415 4.755 4.340 -0.001 0.000 0.269 85 L C -1.642 175.236 176.870 0.013 0.000 0.967 85 L CA -0.470 54.376 54.840 0.010 0.000 0.851 85 L CB 1.967 44.020 42.059 -0.010 0.000 1.242 85 L HN -0.240 nan 8.230 nan 0.000 0.404 86 I N 5.832 126.404 120.570 0.003 0.000 2.354 86 I HA 0.445 4.615 4.170 -0.001 0.000 0.292 86 I C -0.817 175.285 176.117 -0.026 0.000 0.989 86 I CA -0.523 60.776 61.300 -0.001 0.000 1.188 86 I CB 1.586 39.578 38.000 -0.013 0.000 1.342 86 I HN 0.493 nan 8.210 nan 0.000 0.457 87 L N 7.720 128.937 121.223 -0.009 0.000 2.362 87 L HA 0.553 4.893 4.340 -0.001 0.000 0.275 87 L C -1.221 175.696 176.870 0.078 0.000 0.998 87 L CA -0.860 53.975 54.840 -0.008 0.000 0.820 87 L CB 1.662 43.686 42.059 -0.059 0.000 1.270 87 L HN 0.518 nan 8.230 nan 0.000 0.415 88 Y N 0.728 120.906 120.300 -0.204 0.000 2.638 88 Y HA 0.456 5.006 4.550 -0.001 0.000 0.335 88 Y C 0.231 176.097 175.900 -0.057 0.000 1.155 88 Y CA -1.337 56.688 58.100 -0.125 0.000 1.046 88 Y CB 0.669 39.013 38.460 -0.194 0.000 1.303 88 Y HN 0.385 nan 8.280 nan 0.000 0.460 89 N N 0.681 119.409 118.700 0.047 0.000 1.997 89 N HA 0.213 4.952 4.740 -0.001 0.000 0.198 89 N C 0.948 176.365 175.510 -0.156 0.000 1.063 89 N CA 3.203 56.271 53.050 0.031 0.000 0.860 89 N CB -0.565 38.039 38.487 0.194 0.000 1.063 89 N HN 1.373 nan 8.380 nan 0.000 0.424 90 G N -1.722 107.040 108.800 -0.062 0.000 2.418 90 G HA2 -0.168 3.792 3.960 -0.001 0.000 0.206 90 G HA3 -0.168 3.792 3.960 -0.001 0.000 0.206 90 G C -0.480 174.482 174.900 0.104 0.000 1.202 90 G CA -0.255 44.809 45.100 -0.060 0.000 1.061 90 G HN 0.642 nan 8.290 nan 0.000 0.563 91 L N -0.250 121.031 121.223 0.096 0.000 3.905 91 L HA -0.270 4.070 4.340 -0.001 0.000 0.437 91 L C 0.953 177.990 176.870 0.279 0.000 1.152 91 L CA 1.635 56.568 54.840 0.156 0.000 0.935 91 L CB -1.738 40.360 42.059 0.065 0.000 1.841 91 L HN 2.001 nan 8.230 nan 0.000 0.998 92 H N -2.039 117.142 119.070 0.185 0.000 2.690 92 H HA -0.221 4.335 4.556 -0.001 0.000 0.309 92 H C 0.799 176.257 175.328 0.217 0.000 1.138 92 H CA 1.127 57.298 56.048 0.206 0.000 1.142 92 H CB -0.760 29.114 29.762 0.187 0.000 1.410 92 H HN 0.483 nan 8.280 nan 0.000 0.409 93 L N 0.619 121.914 121.223 0.121 0.000 1.993 93 L HA 0.074 4.414 4.340 -0.001 0.000 0.206 93 L C 1.438 178.344 176.870 0.059 0.000 1.074 93 L CA 2.007 56.904 54.840 0.095 0.000 0.746 93 L CB -0.168 41.973 42.059 0.137 0.000 0.896 93 L HN 0.370 nan 8.230 nan 0.000 0.435 94 E N 0.197 120.460 120.200 0.105 0.000 2.528 94 E HA -0.032 4.318 4.350 -0.001 0.000 0.237 94 E C 1.566 178.196 176.600 0.050 0.000 1.408 94 E CA 0.655 57.114 56.400 0.098 0.000 1.571 94 E CB -0.745 29.078 29.700 0.205 0.000 1.395 94 E HN 0.644 nan 8.360 nan 0.000 0.438 95 T N -1.086 113.409 114.554 -0.099 0.000 2.684 95 T HA -0.415 3.935 4.350 -0.001 0.000 0.259 95 T C 1.410 176.138 174.700 0.046 0.000 1.086 95 T CA 1.613 63.610 62.100 -0.171 0.000 1.155 95 T CB -0.268 68.489 68.868 -0.186 0.000 0.848 95 T HN 0.155 nan 8.240 nan 0.000 0.464 96 K N 0.763 121.185 120.400 0.038 0.000 2.911 96 K HA 0.418 4.738 4.320 -0.001 0.000 0.239 96 K C 1.103 177.673 176.600 -0.051 0.000 1.090 96 K CA 0.070 56.367 56.287 0.018 0.000 1.225 96 K CB -0.083 32.429 32.500 0.019 0.000 1.087 96 K HN 0.526 nan 8.250 nan 0.000 0.464 97 M N -2.120 117.427 119.600 -0.089 0.000 2.231 97 M HA 0.100 4.580 4.480 -0.001 0.000 0.347 97 M C 1.663 177.777 176.300 -0.311 0.000 0.901 97 M CA 0.022 55.123 55.300 -0.333 0.000 1.064 97 M CB 0.943 33.188 32.600 -0.591 0.000 1.861 97 M HN 0.405 nan 8.290 nan 0.000 0.638 98 G N 1.239 110.019 108.800 -0.033 0.000 2.553 98 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.218 98 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.218 98 G C 1.131 176.047 174.900 0.027 0.000 1.195 98 G CA 1.749 46.894 45.100 0.074 0.000 0.779 98 G HN 0.388 nan 8.290 nan 0.000 0.577 99 E N -0.186 120.007 120.200 -0.012 0.000 2.021 99 E HA -0.150 4.199 4.350 -0.001 0.000 0.200 99 E C 2.856 179.431 176.600 -0.040 0.000 1.015 99 E CA 1.693 58.085 56.400 -0.014 0.000 0.824 99 E CB -0.404 29.282 29.700 -0.023 0.000 0.762 99 E HN 0.247 nan 8.360 nan 0.000 0.454 100 V N 0.311 120.147 119.914 -0.131 0.000 2.380 100 V HA -0.275 3.844 4.120 -0.001 0.000 0.251 100 V C 2.068 178.111 176.094 -0.085 0.000 1.063 100 V CA 1.829 64.029 62.300 -0.167 0.000 1.055 100 V CB -0.775 30.855 31.823 -0.323 0.000 0.657 100 V HN 0.151 nan 8.190 nan 0.000 0.455 101 F N 1.652 121.542 119.950 -0.100 0.000 2.059 101 F HA -0.062 4.465 4.527 -0.001 0.000 0.289 101 F C 2.991 178.753 175.800 -0.063 0.000 1.128 101 F CA 1.151 59.061 58.000 -0.150 0.000 1.181 101 F CB -1.582 37.205 39.000 -0.354 0.000 1.012 101 F HN 0.266 nan 8.300 nan 0.000 0.473 102 S N 0.151 115.963 115.700 0.187 0.000 2.413 102 S HA -0.299 4.171 4.470 -0.001 0.000 0.237 102 S C 1.882 176.535 174.600 0.089 0.000 1.044 102 S CA 1.770 60.044 58.200 0.123 0.000 1.024 102 S CB -0.673 62.589 63.200 0.103 0.000 0.829 102 S HN 0.434 nan 8.310 nan 0.000 0.475 103 K N 0.307 120.753 120.400 0.077 0.000 2.021 103 K HA 0.210 4.529 4.320 -0.001 0.000 0.205 103 K C 2.017 178.654 176.600 0.061 0.000 1.047 103 K CA 1.203 57.522 56.287 0.053 0.000 0.943 103 K CB -0.372 32.147 32.500 0.031 0.000 0.725 103 K HN 0.235 nan 8.250 nan 0.000 0.439 104 L N 1.349 122.622 121.223 0.083 0.000 2.465 104 L HA -0.051 4.289 4.340 -0.001 0.000 0.224 104 L C 0.614 177.531 176.870 0.078 0.000 1.145 104 L CA 0.852 55.743 54.840 0.085 0.000 0.834 104 L CB -0.231 41.900 42.059 0.120 0.000 0.944 104 L HN 0.048 nan 8.230 nan 0.000 0.451 105 R N -1.202 119.347 120.500 0.082 0.000 2.774 105 R HA 0.326 4.665 4.340 -0.001 0.000 0.269 105 R C 1.384 177.712 176.300 0.047 0.000 1.068 105 R CA 0.557 56.694 56.100 0.062 0.000 1.180 105 R CB -0.111 30.232 30.300 0.072 0.000 1.077 105 R HN 0.214 nan 8.270 nan 0.000 0.513 106 G N -0.007 108.815 108.800 0.036 0.000 2.347 106 G HA2 -0.358 3.602 3.960 -0.001 0.000 0.247 106 G HA3 -0.358 3.602 3.960 -0.001 0.000 0.247 106 G C 0.893 175.807 174.900 0.024 0.000 1.037 106 G CA 0.710 45.826 45.100 0.028 0.000 0.622 106 G HN 0.567 nan 8.290 nan 0.000 0.521 107 S N 0.479 116.196 115.700 0.028 0.000 2.486 107 S HA 0.316 4.785 4.470 -0.001 0.000 0.220 107 S C 1.032 175.646 174.600 0.024 0.000 1.011 107 S CA 1.211 59.426 58.200 0.024 0.000 0.921 107 S CB 0.206 63.422 63.200 0.028 0.000 0.785 107 S HN 1.127 nan 8.310 nan 0.000 0.517 108 R N -0.172 120.344 120.500 0.027 0.000 2.844 108 R HA 0.496 4.836 4.340 -0.001 0.000 0.264 108 R C -1.590 174.721 176.300 0.018 0.000 1.077 108 R CA -0.952 55.162 56.100 0.024 0.000 0.953 108 R CB 0.276 30.596 30.300 0.033 0.000 1.272 108 R HN 0.045 nan 8.270 nan 0.000 0.447 109 L N 1.819 123.049 121.223 0.011 0.000 2.369 109 L HA 0.336 4.676 4.340 -0.001 0.000 0.279 109 L C -0.796 176.072 176.870 -0.004 0.000 1.108 109 L CA -0.512 54.327 54.840 -0.002 0.000 0.852 109 L CB 1.377 43.428 42.059 -0.013 0.000 1.169 109 L HN 0.271 nan 8.230 nan 0.000 0.452 110 V N 5.298 125.210 119.914 -0.002 0.000 2.482 110 V HA 0.434 4.554 4.120 -0.001 0.000 0.295 110 V C -0.344 175.763 176.094 0.023 0.000 1.026 110 V CA -0.530 61.770 62.300 0.001 0.000 0.856 110 V CB 2.256 34.080 31.823 0.001 0.000 1.001 110 V HN 0.380 nan 8.190 nan 0.000 0.424 111 V N 3.822 123.734 119.914 -0.003 0.000 2.577 111 V HA 0.679 4.799 4.120 -0.001 0.000 0.303 111 V C 0.240 176.059 176.094 -0.459 0.000 1.042 111 V CA -0.568 61.646 62.300 -0.142 0.000 0.872 111 V CB 2.140 33.876 31.823 -0.145 0.000 0.998 111 V HN 0.927 nan 8.190 nan 0.000 0.423 112 A N 4.487 126.849 122.820 -0.763 0.000 2.798 112 A HA 0.494 4.813 4.320 -0.001 0.000 0.316 112 A C 1.264 178.540 177.584 -0.514 0.000 1.506 112 A CA 0.197 51.531 52.037 -1.173 0.000 1.162 112 A CB 0.314 18.665 19.000 -1.081 0.000 1.138 112 A HN 1.472 nan 8.150 nan 0.000 0.532 113 V N 1.306 120.981 119.914 -0.398 0.000 2.277 113 V HA -0.288 3.831 4.120 -0.001 0.000 0.253 113 V C 1.920 177.872 176.094 -0.237 0.000 1.067 113 V CA 2.917 65.047 62.300 -0.283 0.000 1.047 113 V CB -1.335 30.312 31.823 -0.293 0.000 0.649 113 V HN 0.612 nan 8.190 nan 0.000 0.447 114 S N 0.141 115.726 115.700 -0.191 0.000 2.453 114 S HA -0.039 4.431 4.470 -0.001 0.000 0.231 114 S C 1.581 176.098 174.600 -0.139 0.000 1.005 114 S CA 1.100 59.228 58.200 -0.120 0.000 0.949 114 S CB -0.473 62.741 63.200 0.024 0.000 0.774 114 S HN 0.775 nan 8.310 nan 0.000 0.510 115 E N 1.710 121.816 120.200 -0.157 0.000 2.520 115 E HA -0.045 4.304 4.350 -0.001 0.000 0.201 115 E C 1.128 177.650 176.600 -0.130 0.000 1.122 115 E CA 0.782 57.098 56.400 -0.140 0.000 0.896 115 E CB -0.489 29.140 29.700 -0.117 0.000 0.891 115 E HN 0.693 nan 8.360 nan 0.000 0.533 116 T N -2.087 112.393 114.554 -0.124 0.000 3.163 116 T HA 0.226 4.576 4.350 -0.001 0.000 0.252 116 T C 0.656 175.298 174.700 -0.096 0.000 1.056 116 T CA -0.315 61.742 62.100 -0.071 0.000 0.947 116 T CB -0.236 68.616 68.868 -0.028 0.000 1.016 116 T HN -0.069 nan 8.240 nan 0.000 0.554 117 I N 3.265 123.693 120.570 -0.235 0.000 2.337 117 I HA 0.298 4.468 4.170 -0.001 0.000 0.291 117 I C -2.252 173.647 176.117 -0.364 0.000 1.046 117 I CA -2.803 58.206 61.300 -0.485 0.000 1.324 117 I CB 1.121 38.867 38.000 -0.423 0.000 1.409 117 I HN -0.071 nan 8.210 nan 0.000 0.494 118 P HA -0.087 nan 4.420 nan 0.000 0.251 118 P C 1.280 178.463 177.300 -0.194 0.000 1.154 118 P CA 0.332 63.326 63.100 -0.176 0.000 0.805 118 P CB 0.216 31.852 31.700 -0.107 0.000 0.759 119 V N 3.540 123.343 119.914 -0.185 0.000 2.352 119 V HA -0.403 3.716 4.120 -0.001 0.000 0.263 119 V C 2.431 178.434 176.094 -0.151 0.000 1.103 119 V CA 2.743 64.895 62.300 -0.246 0.000 1.099 119 V CB -1.371 30.409 31.823 -0.072 0.000 0.685 119 V HN 0.693 nan 8.190 nan 0.000 0.455 120 S N -0.363 115.297 115.700 -0.067 0.000 2.381 120 S HA -0.407 4.063 4.470 -0.001 0.000 0.230 120 S C 1.812 176.387 174.600 -0.041 0.000 1.052 120 S CA 2.297 60.483 58.200 -0.023 0.000 1.068 120 S CB -0.616 62.573 63.200 -0.018 0.000 0.918 120 S HN 0.738 nan 8.310 nan 0.000 0.448 121 Q N 1.002 120.749 119.800 -0.088 0.000 2.435 121 Q HA 0.121 4.460 4.340 -0.001 0.000 0.207 121 Q C 0.106 176.088 176.000 -0.029 0.000 0.956 121 Q CA 0.214 55.977 55.803 -0.066 0.000 0.917 121 Q CB 0.066 28.744 28.738 -0.100 0.000 0.997 121 Q HN 0.636 nan 8.270 nan 0.000 0.497 122 R N 1.023 121.463 120.500 -0.099 0.000 2.248 122 R HA 0.251 4.591 4.340 -0.001 0.000 0.328 122 R C -0.443 175.876 176.300 0.032 0.000 1.067 122 R CA -0.258 55.816 56.100 -0.044 0.000 0.924 122 R CB 0.541 30.547 30.300 -0.490 0.000 1.013 122 R HN 0.049 nan 8.270 nan 0.000 0.454 123 L N 1.578 122.724 121.223 -0.128 0.000 2.483 123 L HA 0.059 4.399 4.340 -0.001 0.000 0.276 123 L C 0.895 177.898 176.870 0.222 0.000 1.213 123 L CA 0.302 55.072 54.840 -0.116 0.000 0.843 123 L CB 0.706 42.503 42.059 -0.437 0.000 1.107 123 L HN 0.652 nan 8.230 nan 0.000 0.487 124 S N 1.703 117.503 115.700 0.167 0.000 2.739 124 S HA 0.788 5.257 4.470 -0.001 0.000 0.306 124 S C -0.817 173.811 174.600 0.046 0.000 1.115 124 S CA -0.652 57.626 58.200 0.129 0.000 0.985 124 S CB 1.314 64.498 63.200 -0.028 0.000 1.133 124 S HN 0.369 nan 8.310 nan 0.000 0.541 125 L N 2.626 123.852 121.223 0.005 0.000 2.406 125 L HA 0.527 4.866 4.340 -0.001 0.000 0.270 125 L C -0.174 176.682 176.870 -0.024 0.000 0.982 125 L CA -0.028 54.819 54.840 0.011 0.000 0.843 125 L CB 1.434 43.523 42.059 0.050 0.000 1.225 125 L HN 0.843 nan 8.230 nan 0.000 0.412 126 E N 1.971 122.157 120.200 -0.023 0.000 2.722 126 E HA -0.297 4.053 4.350 -0.001 0.000 0.265 126 E C 0.685 177.250 176.600 -0.059 0.000 1.081 126 E CA 1.268 57.649 56.400 -0.031 0.000 0.781 126 E CB -0.886 28.801 29.700 -0.022 0.000 1.372 126 E HN 0.771 nan 8.360 nan 0.000 0.423 127 E N -4.550 115.602 120.200 -0.081 0.000 3.812 127 E HA -0.380 3.969 4.350 -0.001 0.000 0.321 127 E C 1.114 177.597 176.600 -0.195 0.000 0.674 127 E CA 1.934 58.254 56.400 -0.133 0.000 1.113 127 E CB -1.761 27.883 29.700 -0.093 0.000 1.602 127 E HN 0.521 nan 8.360 nan 0.000 0.440 128 A N -0.051 122.683 122.820 -0.143 0.000 1.935 128 A HA 0.160 4.480 4.320 -0.001 0.000 0.214 128 A C 1.155 178.633 177.584 -0.178 0.000 1.178 128 A CA 1.156 53.108 52.037 -0.142 0.000 0.640 128 A CB 0.124 19.077 19.000 -0.078 0.000 0.825 128 A HN 0.158 nan 8.150 nan 0.000 0.447 129 E N -1.979 118.143 120.200 -0.129 0.000 2.232 129 E HA 0.588 4.938 4.350 -0.001 0.000 0.265 129 E C -1.654 174.913 176.600 -0.055 0.000 1.001 129 E CA -0.538 55.832 56.400 -0.051 0.000 0.870 129 E CB 0.832 30.572 29.700 0.066 0.000 1.175 129 E HN 0.105 nan 8.360 nan 0.000 0.407 130 F N 1.953 121.966 119.950 0.105 0.000 2.513 130 F HA 0.198 4.724 4.527 -0.001 0.000 0.358 130 F C -0.533 175.369 175.800 0.170 0.000 1.118 130 F CA -1.398 56.672 58.000 0.117 0.000 1.037 130 F CB 1.009 40.070 39.000 0.102 0.000 1.276 130 F HN 0.326 nan 8.300 nan 0.000 0.446 131 D N 6.394 127.053 120.400 0.432 0.000 2.661 131 D HA -0.035 4.605 4.640 -0.001 0.000 0.244 131 D C -1.638 174.861 176.300 0.332 0.000 1.196 131 D CA -0.735 53.528 54.000 0.437 0.000 0.881 131 D CB 1.062 42.184 40.800 0.536 0.000 1.141 131 D HN 0.170 nan 8.370 nan 0.000 0.530 132 P HA -0.004 nan 4.420 nan 0.000 0.249 132 P C -0.288 176.605 177.300 -0.679 0.000 1.229 132 P CA 0.318 63.308 63.100 -0.183 0.000 0.788 132 P CB 0.013 31.663 31.700 -0.083 0.000 1.072 133 H N 0.092 118.756 119.070 -0.676 0.000 3.001 133 H HA 0.090 4.646 4.556 -0.000 0.000 0.248 133 H C 1.536 175.888 175.328 -1.625 0.000 1.663 133 H CA -0.265 54.818 56.048 -1.608 0.000 1.258 133 H CB -0.760 28.490 29.762 -0.853 0.000 1.547 133 H HN -0.063 nan 8.280 nan 0.000 0.557 134 V N -2.142 116.985 119.914 -1.311 0.000 2.970 134 V HA -0.146 3.974 4.120 -0.001 0.000 0.260 134 V C 1.453 177.281 176.094 -0.443 0.000 1.100 134 V CA 0.569 62.274 62.300 -0.991 0.000 1.122 134 V CB -0.816 30.701 31.823 -0.509 0.000 0.721 134 V HN 0.703 nan 8.190 nan 0.000 0.483 135 W N -1.701 119.322 121.300 -0.461 0.000 3.096 135 W HA 0.362 5.022 4.660 -0.001 0.000 0.241 135 W C 1.165 177.472 176.519 -0.352 0.000 1.316 135 W CA -0.648 56.147 57.345 -0.916 0.000 1.520 135 W CB -1.120 27.295 29.460 -1.742 0.000 1.128 135 W HN 0.137 nan 8.180 nan 0.000 0.707 136 F N 0.906 120.740 119.950 -0.193 0.000 2.695 136 F HA 0.173 4.700 4.527 -0.000 0.000 0.303 136 F C 0.503 176.552 175.800 0.416 0.000 1.091 136 F CA -0.585 57.518 58.000 0.172 0.000 1.300 136 F CB -0.052 39.006 39.000 0.096 0.000 1.071 136 F HN -0.166 nan 8.300 nan 0.000 0.578 137 D N 0.352 121.026 120.400 0.456 0.000 2.458 137 D HA 0.186 4.825 4.640 -0.001 0.000 0.258 137 D C 1.293 177.876 176.300 0.472 0.000 1.134 137 D CA 0.077 54.344 54.000 0.444 0.000 0.915 137 D CB 0.868 41.859 40.800 0.319 0.000 1.028 137 D HN -0.086 nan 8.370 nan 0.000 0.508 138 V N 3.728 123.992 119.914 0.582 0.000 2.313 138 V HA -0.277 3.842 4.120 -0.001 0.000 0.253 138 V C 2.534 178.890 176.094 0.437 0.000 1.070 138 V CA 1.618 64.253 62.300 0.559 0.000 1.057 138 V CB -0.372 31.740 31.823 0.482 0.000 0.653 138 V HN 0.528 nan 8.190 nan 0.000 0.450 139 K N -0.659 119.948 120.400 0.345 0.000 2.155 139 K HA -0.085 4.235 4.320 -0.001 0.000 0.203 139 K C 1.946 178.723 176.600 0.295 0.000 1.052 139 K CA 1.255 57.694 56.287 0.253 0.000 0.948 139 K CB -0.089 32.522 32.500 0.185 0.000 0.728 139 K HN 0.450 nan 8.250 nan 0.000 0.448 140 L N -0.047 121.383 121.223 0.345 0.000 2.567 140 L HA 0.030 4.369 4.340 -0.001 0.000 0.225 140 L C 1.509 178.637 176.870 0.430 0.000 1.119 140 L CA 0.350 55.425 54.840 0.392 0.000 0.871 140 L CB -0.046 42.160 42.059 0.244 0.000 1.036 140 L HN 0.278 nan 8.230 nan 0.000 0.459 141 W N -0.661 120.746 121.300 0.179 0.000 2.863 141 W HA -0.041 4.619 4.660 -0.000 0.000 0.258 141 W C 1.735 178.305 176.519 0.084 0.000 1.298 141 W CA 0.775 58.178 57.345 0.096 0.000 1.451 141 W CB 0.215 29.712 29.460 0.062 0.000 1.107 141 W HN 0.299 nan 8.180 nan 0.000 0.641 142 S N 0.369 116.141 115.700 0.120 0.000 2.419 142 S HA -0.268 4.201 4.470 -0.001 0.000 0.235 142 S C 1.251 175.781 174.600 -0.117 0.000 1.019 142 S CA 1.296 59.469 58.200 -0.045 0.000 0.982 142 S CB -0.977 62.206 63.200 -0.027 0.000 0.789 142 S HN 0.333 nan 8.310 nan 0.000 0.490 143 Y N 2.499 122.719 120.300 -0.132 0.000 2.070 143 Y HA -0.137 4.413 4.550 -0.001 0.000 0.279 143 Y C 3.085 178.810 175.900 -0.291 0.000 1.134 143 Y CA 1.573 59.586 58.100 -0.145 0.000 1.113 143 Y CB -0.797 37.604 38.460 -0.098 0.000 0.981 143 Y HN 0.176 nan 8.280 nan 0.000 0.487 144 S N -0.549 114.968 115.700 -0.304 0.000 2.400 144 S HA -0.180 4.290 4.470 -0.001 0.000 0.232 144 S C 2.122 176.296 174.600 -0.709 0.000 1.025 144 S CA 1.363 59.184 58.200 -0.631 0.000 0.993 144 S CB -0.644 61.861 63.200 -1.158 0.000 0.808 144 S HN 0.201 nan 8.310 nan 0.000 0.478 145 V N 1.836 121.293 119.914 -0.762 0.000 2.453 145 V HA -0.106 4.014 4.120 -0.001 0.000 0.247 145 V C 2.471 178.427 176.094 -0.230 0.000 1.048 145 V CA 1.370 63.413 62.300 -0.429 0.000 1.049 145 V CB -0.454 31.223 31.823 -0.243 0.000 0.672 145 V HN 0.419 nan 8.190 nan 0.000 0.457 146 K N 0.433 120.724 120.400 -0.182 0.000 2.063 146 K HA -0.212 4.108 4.320 -0.001 0.000 0.208 146 K C 2.199 178.696 176.600 -0.172 0.000 1.048 146 K CA 1.724 57.919 56.287 -0.155 0.000 0.928 146 K CB -0.300 32.169 32.500 -0.052 0.000 0.713 146 K HN 0.429 nan 8.250 nan 0.000 0.442 147 A N 0.812 123.519 122.820 -0.188 0.000 1.883 147 A HA -0.132 4.187 4.320 -0.001 0.000 0.217 147 A C 2.317 179.770 177.584 -0.219 0.000 1.186 147 A CA 1.812 53.734 52.037 -0.191 0.000 0.624 147 A CB -0.748 18.129 19.000 -0.206 0.000 0.822 147 A HN 0.167 nan 8.150 nan 0.000 0.444 148 V N -0.938 118.832 119.914 -0.240 0.000 2.255 148 V HA -0.323 3.796 4.120 -0.001 0.000 0.247 148 V C 2.419 178.375 176.094 -0.230 0.000 1.051 148 V CA 2.313 64.480 62.300 -0.221 0.000 1.018 148 V CB -1.233 30.466 31.823 -0.207 0.000 0.641 148 V HN 0.753 nan 8.190 nan 0.000 0.445 149 Y N 1.543 121.601 120.300 -0.403 0.000 2.081 149 Y HA -0.281 4.269 4.550 -0.000 0.000 0.280 149 Y C 2.473 178.172 175.900 -0.335 0.000 1.163 149 Y CA 2.267 60.079 58.100 -0.481 0.000 1.135 149 Y CB -0.527 37.338 38.460 -0.991 0.000 0.970 149 Y HN 0.352 nan 8.280 nan 0.000 0.498 150 E N -0.537 119.278 120.200 -0.642 0.000 2.268 150 E HA -0.146 4.204 4.350 -0.001 0.000 0.195 150 E C 2.314 178.695 176.600 -0.365 0.000 0.995 150 E CA 1.023 57.053 56.400 -0.617 0.000 0.836 150 E CB -0.111 29.392 29.700 -0.328 0.000 0.763 150 E HN 0.436 nan 8.360 nan 0.000 0.491 151 S N 0.490 116.023 115.700 -0.279 0.000 2.377 151 S HA -0.019 4.451 4.470 -0.001 0.000 0.223 151 S C 1.908 176.410 174.600 -0.164 0.000 1.030 151 S CA 0.470 58.557 58.200 -0.188 0.000 0.970 151 S CB 0.009 63.109 63.200 -0.165 0.000 0.830 151 S HN 0.193 nan 8.310 nan 0.000 0.473 152 L N 0.649 121.747 121.223 -0.208 0.000 2.042 152 L HA -0.184 4.156 4.340 -0.001 0.000 0.210 152 L C 2.539 179.433 176.870 0.039 0.000 1.076 152 L CA 0.916 55.665 54.840 -0.151 0.000 0.749 152 L CB -0.739 41.069 42.059 -0.419 0.000 0.893 152 L HN 0.432 nan 8.230 nan 0.000 0.432 153 C N -0.314 118.940 119.300 -0.077 0.000 2.432 153 C HA -0.129 4.331 4.460 -0.001 0.000 0.277 153 C C 2.786 177.744 174.990 -0.053 0.000 1.249 153 C CA 0.470 59.466 59.018 -0.038 0.000 1.725 153 C CB -0.571 27.001 27.740 -0.280 0.000 2.028 153 C HN 0.380 nan 8.230 nan 0.000 0.477 154 K N 0.781 121.121 120.400 -0.100 0.000 2.103 154 K HA -0.086 4.234 4.320 -0.001 0.000 0.207 154 K C 1.718 178.298 176.600 -0.033 0.000 1.048 154 K CA 0.965 57.209 56.287 -0.071 0.000 0.930 154 K CB -0.863 31.586 32.500 -0.084 0.000 0.716 154 K HN 0.419 nan 8.250 nan 0.000 0.444 155 L N -0.221 120.993 121.223 -0.015 0.000 2.044 155 L HA 0.043 4.382 4.340 -0.001 0.000 0.205 155 L C 0.329 177.220 176.870 0.035 0.000 1.075 155 L CA 1.605 56.453 54.840 0.014 0.000 0.747 155 L CB 0.086 42.159 42.059 0.023 0.000 0.903 155 L HN 0.034 nan 8.230 nan 0.000 0.435 156 L N 1.095 122.361 121.223 0.072 0.000 2.457 156 L HA 0.300 4.640 4.340 -0.001 0.000 0.252 156 L C -1.582 175.262 176.870 -0.042 0.000 1.132 156 L CA -1.335 53.522 54.840 0.028 0.000 0.938 156 L CB 0.852 42.951 42.059 0.068 0.000 1.246 156 L HN -0.016 nan 8.230 nan 0.000 0.476 157 P HA -0.199 nan 4.420 nan 0.000 0.216 157 P C 1.501 178.747 177.300 -0.091 0.000 1.153 157 P CA 1.650 64.714 63.100 -0.060 0.000 0.858 157 P CB 0.316 31.989 31.700 -0.044 0.000 0.789 158 G N -0.570 108.168 108.800 -0.103 0.000 2.509 158 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.218 158 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.218 158 G C 1.534 176.314 174.900 -0.201 0.000 1.124 158 G CA 0.418 45.446 45.100 -0.120 0.000 0.776 158 G HN 0.204 nan 8.290 nan 0.000 0.547 159 K N 0.332 120.534 120.400 -0.330 0.000 2.446 159 K HA 0.237 4.557 4.320 -0.001 0.000 0.203 159 K C 2.152 178.428 176.600 -0.539 0.000 1.027 159 K CA 0.040 55.932 56.287 -0.658 0.000 1.166 159 K CB -0.330 31.337 32.500 -1.389 0.000 0.869 159 K HN 0.080 nan 8.250 nan 0.000 0.504 160 T N -0.085 114.350 114.554 -0.197 0.000 2.720 160 T HA -0.157 4.193 4.350 -0.001 0.000 0.268 160 T C 1.755 176.504 174.700 0.081 0.000 1.037 160 T CA 1.205 63.299 62.100 -0.009 0.000 1.144 160 T CB -0.034 68.833 68.868 -0.002 0.000 0.864 160 T HN 0.280 nan 8.240 nan 0.000 0.444 161 R N 0.889 121.395 120.500 0.010 0.000 2.070 161 R HA -0.120 4.219 4.340 -0.001 0.000 0.233 161 R C 2.539 178.887 176.300 0.079 0.000 1.137 161 R CA 1.728 57.855 56.100 0.045 0.000 0.945 161 R CB -0.118 30.184 30.300 0.003 0.000 0.845 161 R HN 0.546 nan 8.270 nan 0.000 0.430 162 E N -0.460 119.754 120.200 0.022 0.000 2.208 162 E HA -0.158 4.192 4.350 -0.001 0.000 0.193 162 E C 1.716 178.495 176.600 0.299 0.000 0.988 162 E CA 0.793 57.245 56.400 0.087 0.000 0.828 162 E CB -0.291 29.410 29.700 0.001 0.000 0.763 162 E HN 0.293 nan 8.360 nan 0.000 0.478 163 F N 1.974 121.999 119.950 0.125 0.000 2.615 163 F HA 0.108 4.634 4.527 -0.001 0.000 0.297 163 F C 2.120 178.156 175.800 0.394 0.000 1.124 163 F CA 0.488 58.609 58.000 0.202 0.000 1.451 163 F CB -0.449 38.634 39.000 0.139 0.000 1.103 163 F HN -0.020 nan 8.300 nan 0.000 0.569 164 T N -0.906 113.967 114.554 0.532 0.000 2.837 164 T HA -0.119 4.231 4.350 -0.001 0.000 0.248 164 T C 2.076 176.878 174.700 0.170 0.000 1.033 164 T CA 0.870 63.212 62.100 0.404 0.000 1.150 164 T CB -0.131 68.939 68.868 0.337 0.000 0.865 164 T HN 0.166 nan 8.240 nan 0.000 0.425 165 Q N 1.338 121.221 119.800 0.138 0.000 2.030 165 Q HA -0.180 4.160 4.340 -0.001 0.000 0.204 165 Q C 2.355 178.392 176.000 0.061 0.000 0.986 165 Q CA 1.534 57.374 55.803 0.062 0.000 0.843 165 Q CB -0.183 28.590 28.738 0.058 0.000 0.904 165 Q HN 0.424 nan 8.270 nan 0.000 0.420 166 R N -0.504 120.072 120.500 0.126 0.000 2.094 166 R HA -0.217 4.123 4.340 -0.001 0.000 0.239 166 R C 2.434 178.816 176.300 0.136 0.000 1.137 166 R CA 1.825 57.999 56.100 0.123 0.000 0.943 166 R CB -0.859 29.533 30.300 0.154 0.000 0.850 166 R HN 0.387 nan 8.270 nan 0.000 0.433 167 Y N 2.284 122.577 120.300 -0.011 0.000 2.014 167 Y HA -0.360 4.190 4.550 -0.000 0.000 0.272 167 Y C 2.120 177.964 175.900 -0.094 0.000 1.164 167 Y CA 1.954 59.988 58.100 -0.111 0.000 1.114 167 Y CB -0.879 37.264 38.460 -0.529 0.000 0.961 167 Y HN 0.110 nan 8.280 nan 0.000 0.489 168 Q N 0.333 119.832 119.800 -0.501 0.000 2.062 168 Q HA -0.281 4.058 4.340 -0.001 0.000 0.209 168 Q C 2.520 178.362 176.000 -0.263 0.000 0.996 168 Q CA 2.141 57.624 55.803 -0.535 0.000 0.859 168 Q CB -0.669 27.884 28.738 -0.308 0.000 0.920 168 Q HN 0.632 nan 8.270 nan 0.000 0.415 169 A N 0.805 123.565 122.820 -0.100 0.000 1.848 169 A HA -0.291 4.029 4.320 -0.001 0.000 0.217 169 A C 1.957 179.558 177.584 0.028 0.000 1.220 169 A CA 1.833 53.861 52.037 -0.016 0.000 0.645 169 A CB -1.442 17.581 19.000 0.039 0.000 0.842 169 A HN 0.552 nan 8.150 nan 0.000 0.451 170 Y N 0.266 120.542 120.300 -0.040 0.000 2.219 170 Y HA -0.298 4.251 4.550 -0.000 0.000 0.283 170 Y C 2.530 178.430 175.900 -0.000 0.000 1.191 170 Y CA 2.393 60.499 58.100 0.010 0.000 1.199 170 Y CB -0.275 38.219 38.460 0.058 0.000 0.972 170 Y HN 0.370 nan 8.280 nan 0.000 0.527 171 Q N 0.092 119.788 119.800 -0.173 0.000 2.083 171 Q HA -0.155 4.185 4.340 -0.001 0.000 0.198 171 Q C 2.157 178.053 176.000 -0.172 0.000 0.969 171 Q CA 1.669 57.318 55.803 -0.258 0.000 0.838 171 Q CB -0.311 28.194 28.738 -0.388 0.000 0.900 171 Q HN 0.647 nan 8.270 nan 0.000 0.436 172 Q N 0.042 119.760 119.800 -0.136 0.000 2.181 172 Q HA -0.203 4.137 4.340 -0.001 0.000 0.205 172 Q C 1.991 177.963 176.000 -0.046 0.000 0.980 172 Q CA 1.202 56.958 55.803 -0.077 0.000 0.862 172 Q CB -0.102 28.601 28.738 -0.059 0.000 0.905 172 Q HN 0.525 nan 8.270 nan 0.000 0.429 173 Q N 0.097 119.865 119.800 -0.052 0.000 2.079 173 Q HA -0.063 4.277 4.340 -0.001 0.000 0.200 173 Q C 2.303 178.287 176.000 -0.027 0.000 0.974 173 Q CA 0.704 56.492 55.803 -0.026 0.000 0.840 173 Q CB 0.042 28.787 28.738 0.011 0.000 0.898 173 Q HN 0.342 nan 8.270 nan 0.000 0.430 174 L N 0.914 122.090 121.223 -0.080 0.000 1.989 174 L HA -0.247 4.093 4.340 -0.001 0.000 0.211 174 L C 1.845 178.765 176.870 0.083 0.000 1.071 174 L CA 1.535 56.396 54.840 0.035 0.000 0.749 174 L CB -0.863 41.192 42.059 -0.006 0.000 0.890 174 L HN 0.302 nan 8.230 nan 0.000 0.431 175 D N 0.246 120.667 120.400 0.035 0.000 2.103 175 D HA -0.221 4.419 4.640 -0.001 0.000 0.190 175 D C 2.175 178.521 176.300 0.076 0.000 0.997 175 D CA 1.393 55.426 54.000 0.055 0.000 0.833 175 D CB -0.131 40.677 40.800 0.012 0.000 0.961 175 D HN 0.187 nan 8.370 nan 0.000 0.447 176 K N -0.259 120.171 120.400 0.050 0.000 2.063 176 K HA -0.157 4.163 4.320 -0.001 0.000 0.208 176 K C 2.001 178.658 176.600 0.096 0.000 1.048 176 K CA 0.499 56.824 56.287 0.062 0.000 0.928 176 K CB -0.249 32.267 32.500 0.027 0.000 0.713 176 K HN 0.024 nan 8.250 nan 0.000 0.442 177 L N 1.935 123.203 121.223 0.075 0.000 2.017 177 L HA -0.218 4.122 4.340 -0.001 0.000 0.208 177 L C 1.952 178.921 176.870 0.164 0.000 1.073 177 L CA 1.955 56.845 54.840 0.083 0.000 0.745 177 L CB -0.721 41.369 42.059 0.051 0.000 0.894 177 L HN 0.255 nan 8.230 nan 0.000 0.432 178 D N -0.803 119.718 120.400 0.202 0.000 2.117 178 D HA -0.202 4.438 4.640 -0.001 0.000 0.197 178 D C 1.907 178.367 176.300 0.266 0.000 0.987 178 D CA 1.295 55.469 54.000 0.291 0.000 0.829 178 D CB 0.361 41.348 40.800 0.312 0.000 0.961 178 D HN 0.475 nan 8.370 nan 0.000 0.460 179 A N 0.304 123.243 122.820 0.199 0.000 1.858 179 A HA -0.227 4.093 4.320 -0.001 0.000 0.216 179 A C 2.246 179.927 177.584 0.163 0.000 1.190 179 A CA 1.604 53.741 52.037 0.165 0.000 0.617 179 A CB -1.452 17.625 19.000 0.128 0.000 0.827 179 A HN 0.503 nan 8.150 nan 0.000 0.443 180 Y N 0.810 121.130 120.300 0.034 0.000 2.081 180 Y HA -0.245 4.304 4.550 -0.000 0.000 0.280 180 Y C 2.298 178.184 175.900 -0.025 0.000 1.163 180 Y CA 2.311 60.415 58.100 0.007 0.000 1.135 180 Y CB -0.420 38.040 38.460 0.000 0.000 0.970 180 Y HN 0.060 nan 8.280 nan 0.000 0.498 181 V N 0.768 120.729 119.914 0.077 0.000 2.594 181 V HA -0.282 3.838 4.120 -0.001 0.000 0.253 181 V C 2.465 178.406 176.094 -0.254 0.000 1.069 181 V CA 2.225 64.400 62.300 -0.209 0.000 1.082 181 V CB -0.721 30.793 31.823 -0.514 0.000 0.680 181 V HN 0.363 nan 8.190 nan 0.000 0.469 182 R N -0.031 120.469 120.500 -0.000 0.000 2.057 182 R HA -0.073 4.267 4.340 -0.001 0.000 0.224 182 R C 2.562 178.873 176.300 0.019 0.000 1.136 182 R CA 1.226 57.434 56.100 0.181 0.000 0.968 182 R CB -0.235 30.227 30.300 0.270 0.000 0.863 182 R HN 0.442 nan 8.270 nan 0.000 0.433 183 R N 0.936 121.420 120.500 -0.027 0.000 2.122 183 R HA -0.203 4.137 4.340 -0.001 0.000 0.236 183 R C 1.973 178.192 176.300 -0.135 0.000 1.129 183 R CA 1.945 58.000 56.100 -0.075 0.000 0.925 183 R CB -0.213 30.034 30.300 -0.088 0.000 0.850 183 R HN 0.001 nan 8.270 nan 0.000 0.431 184 K N 0.167 120.409 120.400 -0.264 0.000 2.032 184 K HA -0.223 4.097 4.320 -0.001 0.000 0.218 184 K C 2.075 178.619 176.600 -0.093 0.000 1.054 184 K CA 1.919 58.044 56.287 -0.270 0.000 0.941 184 K CB -0.738 31.491 32.500 -0.453 0.000 0.720 184 K HN 0.430 nan 8.250 nan 0.000 0.449 185 A N 1.320 124.124 122.820 -0.025 0.000 1.917 185 A HA -0.234 4.085 4.320 -0.001 0.000 0.219 185 A C 2.125 179.641 177.584 -0.114 0.000 1.182 185 A CA 1.688 53.748 52.037 0.039 0.000 0.633 185 A CB -0.450 18.594 19.000 0.072 0.000 0.819 185 A HN 0.309 nan 8.150 nan 0.000 0.448 186 Q N 0.264 120.007 119.800 -0.094 0.000 2.234 186 Q HA -0.133 4.206 4.340 -0.001 0.000 0.206 186 Q C 2.430 178.379 176.000 -0.084 0.000 0.980 186 Q CA 1.727 57.472 55.803 -0.097 0.000 0.869 186 Q CB -0.688 28.011 28.738 -0.066 0.000 0.912 186 Q HN 0.859 nan 8.270 nan 0.000 0.436 187 S N -1.049 114.608 115.700 -0.072 0.000 2.474 187 S HA -0.087 4.383 4.470 -0.001 0.000 0.235 187 S C 0.793 175.367 174.600 -0.042 0.000 0.997 187 S CA 0.047 58.215 58.200 -0.054 0.000 0.949 187 S CB -0.037 63.130 63.200 -0.056 0.000 0.766 187 S HN 0.190 nan 8.310 nan 0.000 0.517 188 L N 3.022 124.214 121.223 -0.053 0.000 2.262 188 L HA 0.539 4.878 4.340 -0.001 0.000 0.288 188 L C -2.574 174.244 176.870 -0.087 0.000 1.035 188 L CA -2.334 52.481 54.840 -0.042 0.000 0.820 188 L CB 1.004 43.068 42.059 0.009 0.000 1.204 188 L HN -0.083 nan 8.230 nan 0.000 0.424 189 P HA -0.082 nan 4.420 nan 0.000 0.264 189 P C 0.329 177.575 177.300 -0.090 0.000 1.173 189 P CA 0.428 63.489 63.100 -0.065 0.000 0.761 189 P CB 0.666 32.342 31.700 -0.041 0.000 0.794 190 A N 4.018 126.777 122.820 -0.100 0.000 1.940 190 A HA -0.300 4.020 4.320 -0.001 0.000 0.221 190 A C 1.868 179.404 177.584 -0.080 0.000 1.190 190 A CA 2.169 54.136 52.037 -0.116 0.000 0.647 190 A CB -1.113 17.832 19.000 -0.091 0.000 0.821 190 A HN 0.578 nan 8.150 nan 0.000 0.457 191 E N -0.352 119.819 120.200 -0.048 0.000 2.110 191 E HA -0.127 4.223 4.350 -0.001 0.000 0.193 191 E C 2.136 178.731 176.600 -0.007 0.000 0.988 191 E CA 1.195 57.581 56.400 -0.025 0.000 0.804 191 E CB -0.225 29.460 29.700 -0.026 0.000 0.745 191 E HN 0.589 nan 8.360 nan 0.000 0.458 192 R N 0.453 120.948 120.500 -0.007 0.000 2.280 192 R HA 0.079 4.419 4.340 -0.001 0.000 0.207 192 R C 1.287 177.642 176.300 0.091 0.000 1.043 192 R CA 0.338 56.456 56.100 0.031 0.000 1.006 192 R CB -0.055 30.262 30.300 0.029 0.000 0.885 192 R HN 0.080 nan 8.270 nan 0.000 0.467 193 R N 1.020 121.540 120.500 0.033 0.000 2.340 193 R HA 0.070 4.410 4.340 -0.001 0.000 0.215 193 R C -0.157 176.336 176.300 0.321 0.000 1.017 193 R CA 0.068 56.215 56.100 0.079 0.000 1.111 193 R CB 0.189 30.212 30.300 -0.462 0.000 1.049 193 R HN -0.090 nan 8.270 nan 0.000 0.490 194 V N 2.592 122.641 119.914 0.225 0.000 2.372 194 V HA 0.100 4.220 4.120 -0.001 0.000 0.261 194 V C -0.234 176.002 176.094 0.237 0.000 1.055 194 V CA -0.426 62.016 62.300 0.236 0.000 0.930 194 V CB 0.765 32.700 31.823 0.187 0.000 1.031 194 V HN 0.125 nan 8.190 nan 0.000 0.479 195 L N 7.298 128.648 121.223 0.212 0.000 2.296 195 L HA 0.718 5.058 4.340 -0.001 0.000 0.286 195 L C -0.502 176.413 176.870 0.074 0.000 1.023 195 L CA 0.162 55.039 54.840 0.062 0.000 0.812 195 L CB 1.731 43.647 42.059 -0.239 0.000 1.223 195 L HN 0.357 nan 8.230 nan 0.000 0.421 196 V N 4.474 124.467 119.914 0.132 0.000 2.448 196 V HA 0.722 4.842 4.120 -0.001 0.000 0.295 196 V C 0.178 176.340 176.094 0.112 0.000 1.025 196 V CA -0.010 62.378 62.300 0.147 0.000 0.859 196 V CB 1.624 33.585 31.823 0.230 0.000 0.988 196 V HN 0.994 nan 8.190 nan 0.000 0.431 197 T N 1.375 115.972 114.554 0.071 0.000 2.831 197 T HA 0.708 5.058 4.350 -0.001 0.000 0.287 197 T C 1.234 176.016 174.700 0.137 0.000 1.070 197 T CA 0.012 62.165 62.100 0.089 0.000 1.010 197 T CB 1.810 70.690 68.868 0.019 0.000 1.264 197 T HN 0.619 nan 8.240 nan 0.000 0.532 198 A N 0.645 123.565 122.820 0.166 0.000 1.884 198 A HA -0.011 4.308 4.320 -0.001 0.000 0.219 198 A C 1.164 178.902 177.584 0.258 0.000 1.197 198 A CA 2.047 54.193 52.037 0.180 0.000 0.637 198 A CB -1.351 17.756 19.000 0.177 0.000 0.827 198 A HN 1.203 nan 8.150 nan 0.000 0.450 199 H N -2.622 116.521 119.070 0.123 0.000 2.985 199 H HA 0.423 4.979 4.556 -0.001 0.000 0.360 199 H C -1.818 173.559 175.328 0.083 0.000 1.221 199 H CA -1.105 55.000 56.048 0.094 0.000 1.121 199 H CB 0.252 30.069 29.762 0.092 0.000 1.854 199 H HN 0.023 nan 8.280 nan 0.000 0.551 200 D N 1.647 121.988 120.400 -0.099 0.000 2.669 200 D HA 0.231 4.871 4.640 -0.001 0.000 0.229 200 D C 0.339 176.352 176.300 -0.478 0.000 1.092 200 D CA 0.509 54.412 54.000 -0.163 0.000 1.175 200 D CB -0.831 39.951 40.800 -0.030 0.000 1.133 200 D HN 0.604 nan 8.370 nan 0.000 0.471 201 A N 1.569 123.947 122.820 -0.737 0.000 2.631 201 A HA 0.266 4.586 4.320 -0.001 0.000 0.294 201 A C 0.144 177.171 177.584 -0.928 0.000 1.156 201 A CA -0.464 50.837 52.037 -1.227 0.000 0.963 201 A CB -0.088 18.044 19.000 -1.446 0.000 1.202 201 A HN 0.300 nan 8.150 nan 0.000 0.523 202 F N -1.818 118.017 119.950 -0.193 0.000 2.856 202 F HA 0.251 4.778 4.527 -0.000 0.000 0.333 202 F C 1.878 177.766 175.800 0.148 0.000 1.200 202 F CA -0.071 57.881 58.000 -0.080 0.000 1.128 202 F CB 0.222 39.018 39.000 -0.340 0.000 1.172 202 F HN 0.260 nan 8.300 nan 0.000 0.511 203 G N 0.357 109.308 108.800 0.252 0.000 2.491 203 G HA2 -0.325 3.635 3.960 -0.001 0.000 0.218 203 G HA3 -0.325 3.635 3.960 -0.001 0.000 0.218 203 G C 1.381 176.413 174.900 0.219 0.000 1.180 203 G CA 1.368 46.586 45.100 0.196 0.000 0.774 203 G HN 0.426 nan 8.290 nan 0.000 0.562 204 Y N -0.742 119.652 120.300 0.155 0.000 2.293 204 Y HA 0.014 4.564 4.550 -0.001 0.000 0.291 204 Y C 2.387 178.415 175.900 0.214 0.000 1.137 204 Y CA 0.815 59.000 58.100 0.141 0.000 1.202 204 Y CB -0.356 38.178 38.460 0.124 0.000 0.990 204 Y HN 0.227 nan 8.280 nan 0.000 0.537 205 F N 0.909 121.088 119.950 0.381 0.000 2.134 205 F HA -0.281 4.246 4.527 -0.001 0.000 0.299 205 F C 2.641 178.654 175.800 0.356 0.000 1.097 205 F CA 1.484 59.726 58.000 0.403 0.000 1.264 205 F CB -0.572 38.570 39.000 0.237 0.000 1.001 205 F HN 0.064 nan 8.300 nan 0.000 0.479 206 S N 0.490 116.390 115.700 0.332 0.000 2.345 206 S HA -0.253 4.217 4.470 -0.001 0.000 0.220 206 S C 2.330 176.962 174.600 0.053 0.000 1.031 206 S CA 1.128 59.457 58.200 0.214 0.000 0.996 206 S CB -0.858 62.473 63.200 0.219 0.000 0.882 206 S HN 0.563 nan 8.310 nan 0.000 0.445 207 R N 1.286 121.800 120.500 0.023 0.000 2.120 207 R HA 0.001 4.341 4.340 -0.001 0.000 0.234 207 R C 2.320 178.536 176.300 -0.141 0.000 1.123 207 R CA 1.306 57.371 56.100 -0.059 0.000 0.975 207 R CB -0.724 29.524 30.300 -0.086 0.000 0.866 207 R HN 0.561 nan 8.270 nan 0.000 0.446 208 A N -0.130 122.549 122.820 -0.235 0.000 1.855 208 A HA -0.071 4.249 4.320 -0.001 0.000 0.213 208 A C 1.013 178.112 177.584 -0.809 0.000 1.195 208 A CA 0.832 52.503 52.037 -0.610 0.000 0.610 208 A CB -0.258 18.164 19.000 -0.964 0.000 0.837 208 A HN 0.494 nan 8.150 nan 0.000 0.444 209 Y N -0.494 119.718 120.300 -0.146 0.000 2.584 209 Y HA 0.462 5.011 4.550 -0.001 0.000 0.254 209 Y C 1.197 176.945 175.900 -0.253 0.000 1.177 209 Y CA -0.541 57.450 58.100 -0.181 0.000 1.216 209 Y CB -0.255 38.071 38.460 -0.223 0.000 1.172 209 Y HN 0.391 nan 8.280 nan 0.000 0.529 210 G N 1.149 109.871 108.800 -0.131 0.000 2.487 210 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.243 210 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.243 210 G C -0.931 173.757 174.900 -0.353 0.000 0.918 210 G CA -0.389 44.595 45.100 -0.194 0.000 1.260 210 G HN 0.279 nan 8.290 nan 0.000 0.408 211 F N -0.141 119.781 119.950 -0.047 0.000 2.588 211 F HA 0.417 4.944 4.527 -0.000 0.000 0.314 211 F C 0.251 176.078 175.800 0.046 0.000 1.134 211 F CA -0.958 57.050 58.000 0.013 0.000 0.961 211 F CB 2.128 41.174 39.000 0.076 0.000 1.239 211 F HN 0.389 nan 8.300 nan 0.000 0.448 212 E N 3.767 124.109 120.200 0.236 0.000 1.944 212 E HA 0.410 4.760 4.350 -0.001 0.000 0.272 212 E C -0.966 175.757 176.600 0.205 0.000 1.195 212 E CA -0.452 56.055 56.400 0.179 0.000 0.926 212 E CB 0.497 30.300 29.700 0.173 0.000 1.051 212 E HN 0.440 nan 8.360 nan 0.000 0.404 213 V N 1.967 121.979 119.914 0.164 0.000 2.716 213 V HA 0.663 4.783 4.120 -0.001 0.000 0.304 213 V C -0.338 175.797 176.094 0.069 0.000 1.053 213 V CA -0.781 61.593 62.300 0.124 0.000 0.984 213 V CB 1.684 33.592 31.823 0.142 0.000 1.021 213 V HN 0.468 nan 8.190 nan 0.000 0.467 214 K N 1.827 122.263 120.400 0.061 0.000 2.546 214 K HA 0.689 5.009 4.320 -0.001 0.000 0.264 214 K C -0.540 176.092 176.600 0.054 0.000 0.937 214 K CA -0.142 56.156 56.287 0.018 0.000 0.833 214 K CB 2.579 35.058 32.500 -0.034 0.000 1.378 214 K HN 1.218 nan 8.250 nan 0.000 0.432 215 G N 0.939 109.767 108.800 0.047 0.000 2.638 215 G HA2 0.391 4.351 3.960 -0.001 0.000 0.302 215 G HA3 0.391 4.351 3.960 -0.001 0.000 0.302 215 G C 0.167 175.116 174.900 0.083 0.000 1.365 215 G CA -0.598 44.551 45.100 0.081 0.000 0.987 215 G HN 0.424 nan 8.290 nan 0.000 0.495 216 L N 0.271 121.555 121.223 0.102 0.000 2.131 216 L HA 0.095 4.434 4.340 -0.001 0.000 0.210 216 L C 1.348 178.276 176.870 0.097 0.000 1.092 216 L CA 1.713 56.606 54.840 0.089 0.000 0.759 216 L CB -0.183 41.928 42.059 0.086 0.000 0.903 216 L HN 0.546 nan 8.230 nan 0.000 0.435 217 Q N -1.604 118.277 119.800 0.135 0.000 2.348 217 Q HA 0.440 4.779 4.340 -0.001 0.000 0.271 217 Q C 0.079 176.167 176.000 0.146 0.000 1.067 217 Q CA -0.149 55.738 55.803 0.139 0.000 0.839 217 Q CB 1.615 30.448 28.738 0.159 0.000 1.354 217 Q HN 0.282 nan 8.270 nan 0.000 0.447 218 G N -0.052 108.814 108.800 0.110 0.000 2.583 218 G HA2 0.024 3.984 3.960 -0.001 0.000 0.275 218 G HA3 0.024 3.984 3.960 -0.001 0.000 0.275 218 G C 0.761 175.729 174.900 0.114 0.000 1.342 218 G CA -0.351 44.803 45.100 0.090 0.000 1.030 218 G HN 0.462 nan 8.290 nan 0.000 0.520 219 V N -0.727 119.244 119.914 0.095 0.000 2.982 219 V HA 0.062 4.182 4.120 -0.001 0.000 0.265 219 V C 1.188 177.358 176.094 0.126 0.000 1.122 219 V CA 2.103 64.489 62.300 0.144 0.000 1.143 219 V CB -0.286 31.649 31.823 0.186 0.000 0.726 219 V HN 0.581 nan 8.190 nan 0.000 0.507 220 S N -1.469 114.244 115.700 0.021 0.000 2.538 220 S HA 0.420 4.889 4.470 -0.001 0.000 0.288 220 S C 0.784 175.330 174.600 -0.091 0.000 1.108 220 S CA 0.054 58.141 58.200 -0.188 0.000 0.971 220 S CB 1.986 65.141 63.200 -0.075 0.000 1.041 220 S HN 0.523 nan 8.310 nan 0.000 0.483 221 T N 1.567 116.025 114.554 -0.159 0.000 3.144 221 T HA 0.261 4.610 4.350 -0.001 0.000 0.249 221 T C 1.069 175.777 174.700 0.012 0.000 1.089 221 T CA 0.333 62.415 62.100 -0.030 0.000 0.989 221 T CB 0.009 68.873 68.868 -0.008 0.000 0.992 221 T HN 0.633 nan 8.240 nan 0.000 0.540 222 A N 1.260 124.084 122.820 0.007 0.000 2.412 222 A HA 0.571 4.890 4.320 -0.001 0.000 0.253 222 A C 0.460 178.065 177.584 0.035 0.000 1.334 222 A CA -0.574 51.483 52.037 0.035 0.000 0.929 222 A CB -0.280 18.748 19.000 0.048 0.000 0.983 222 A HN 0.371 nan 8.150 nan 0.000 0.508 223 S N 0.536 116.256 115.700 0.033 0.000 2.550 223 S HA 0.226 4.695 4.470 -0.001 0.000 0.274 223 S C -0.756 173.870 174.600 0.044 0.000 1.110 223 S CA -0.947 57.276 58.200 0.038 0.000 1.013 223 S CB 0.939 64.163 63.200 0.040 0.000 1.152 223 S HN 0.442 nan 8.310 nan 0.000 0.450 224 E N 1.653 121.879 120.200 0.044 0.000 2.585 224 E HA 0.481 4.831 4.350 -0.001 0.000 0.256 224 E C 0.365 177.000 176.600 0.058 0.000 1.383 224 E CA -0.479 55.951 56.400 0.050 0.000 1.029 224 E CB 0.514 30.241 29.700 0.045 0.000 1.044 224 E HN 0.726 nan 8.360 nan 0.000 0.595 225 A N 1.048 123.905 122.820 0.062 0.000 2.260 225 A HA 0.291 4.610 4.320 -0.001 0.000 0.308 225 A C 0.300 177.930 177.584 0.076 0.000 1.254 225 A CA -0.430 51.650 52.037 0.071 0.000 0.874 225 A CB 0.228 19.268 19.000 0.068 0.000 1.153 225 A HN 0.490 nan 8.150 nan 0.000 0.527 226 S N 2.686 118.446 115.700 0.100 0.000 2.560 226 S HA 0.319 4.788 4.470 -0.001 0.000 0.284 226 S C 1.408 176.081 174.600 0.122 0.000 1.327 226 S CA 0.021 58.289 58.200 0.114 0.000 1.055 226 S CB 0.860 64.149 63.200 0.149 0.000 0.868 226 S HN 1.726 nan 8.310 nan 0.000 0.506 227 A N 3.219 126.098 122.820 0.098 0.000 1.903 227 A HA -0.254 4.066 4.320 -0.001 0.000 0.219 227 A C 2.231 179.872 177.584 0.095 0.000 1.191 227 A CA 2.203 54.289 52.037 0.081 0.000 0.638 227 A CB -1.722 17.319 19.000 0.069 0.000 0.823 227 A HN 1.179 nan 8.150 nan 0.000 0.451 228 H N -0.003 119.081 119.070 0.023 0.000 2.353 228 H HA -0.163 4.393 4.556 -0.000 0.000 0.298 228 H C 1.370 176.713 175.328 0.025 0.000 1.103 228 H CA 1.958 58.019 56.048 0.022 0.000 1.293 228 H CB -0.492 29.281 29.762 0.018 0.000 1.372 228 H HN 0.461 nan 8.280 nan 0.000 0.501 229 D N 0.773 121.162 120.400 -0.020 0.000 2.097 229 D HA -0.164 4.475 4.640 -0.001 0.000 0.195 229 D C 2.490 178.729 176.300 -0.101 0.000 0.989 229 D CA 1.324 55.248 54.000 -0.127 0.000 0.827 229 D CB -0.299 40.567 40.800 0.110 0.000 0.966 229 D HN 0.448 nan 8.370 nan 0.000 0.456 230 M N 0.570 120.160 119.600 -0.017 0.000 2.117 230 M HA -0.254 4.226 4.480 -0.001 0.000 0.262 230 M C 2.195 178.490 176.300 -0.009 0.000 1.065 230 M CA 1.477 56.780 55.300 0.005 0.000 1.114 230 M CB 0.070 32.687 32.600 0.027 0.000 1.361 230 M HN -0.191 nan 8.290 nan 0.000 0.408 231 Q N 0.909 120.691 119.800 -0.031 0.000 1.998 231 Q HA -0.246 4.094 4.340 -0.001 0.000 0.209 231 Q C 1.688 177.668 176.000 -0.033 0.000 1.002 231 Q CA 2.846 58.633 55.803 -0.026 0.000 0.858 231 Q CB -0.356 28.362 28.738 -0.034 0.000 0.932 231 Q HN 0.652 nan 8.270 nan 0.000 0.416 232 E N -0.459 119.675 120.200 -0.110 0.000 2.049 232 E HA -0.233 4.117 4.350 -0.001 0.000 0.198 232 E C 1.960 178.581 176.600 0.034 0.000 1.007 232 E CA 1.271 57.624 56.400 -0.078 0.000 0.809 232 E CB -0.392 29.186 29.700 -0.203 0.000 0.749 232 E HN 0.223 nan 8.360 nan 0.000 0.450 233 L N 1.212 122.451 121.223 0.026 0.000 2.079 233 L HA -0.184 4.156 4.340 -0.001 0.000 0.210 233 L C 2.251 179.242 176.870 0.201 0.000 1.081 233 L CA 1.984 56.911 54.840 0.144 0.000 0.752 233 L CB -0.812 41.301 42.059 0.090 0.000 0.896 233 L HN 0.083 nan 8.230 nan 0.000 0.433 234 A N -0.610 122.273 122.820 0.105 0.000 1.851 234 A HA -0.170 4.150 4.320 -0.001 0.000 0.216 234 A C 2.464 180.099 177.584 0.086 0.000 1.195 234 A CA 2.242 54.329 52.037 0.084 0.000 0.622 234 A CB -1.311 17.718 19.000 0.048 0.000 0.831 234 A HN 0.545 nan 8.150 nan 0.000 0.444 235 A N -1.155 121.712 122.820 0.078 0.000 1.902 235 A HA -0.052 4.268 4.320 -0.001 0.000 0.217 235 A C 2.054 179.683 177.584 0.075 0.000 1.181 235 A CA 1.746 53.820 52.037 0.062 0.000 0.623 235 A CB -0.815 18.217 19.000 0.053 0.000 0.818 235 A HN 0.863 nan 8.150 nan 0.000 0.443 236 F N 0.969 120.914 119.950 -0.007 0.000 2.091 236 F HA -0.228 4.299 4.527 -0.000 0.000 0.299 236 F C 1.809 177.607 175.800 -0.002 0.000 1.103 236 F CA 2.007 60.003 58.000 -0.007 0.000 1.228 236 F CB -0.403 38.594 39.000 -0.004 0.000 0.984 236 F HN 0.192 nan 8.300 nan 0.000 0.477 237 I N 0.236 120.650 120.570 -0.261 0.000 2.394 237 I HA -0.195 3.975 4.170 -0.001 0.000 0.251 237 I C 2.589 178.573 176.117 -0.222 0.000 1.136 237 I CA 1.055 62.161 61.300 -0.324 0.000 1.425 237 I CB -0.808 37.188 38.000 -0.006 0.000 1.079 237 I HN 0.284 nan 8.210 nan 0.000 0.425 238 A N -0.165 122.591 122.820 -0.106 0.000 1.970 238 A HA -0.147 4.173 4.320 -0.001 0.000 0.216 238 A C 2.227 179.694 177.584 -0.195 0.000 1.170 238 A CA 0.998 52.975 52.037 -0.099 0.000 0.645 238 A CB -0.308 18.703 19.000 0.018 0.000 0.816 238 A HN 0.338 nan 8.150 nan 0.000 0.447 239 Q N -0.421 119.277 119.800 -0.169 0.000 1.990 239 Q HA -0.057 4.283 4.340 -0.001 0.000 0.200 239 Q C 2.028 177.899 176.000 -0.215 0.000 0.980 239 Q CA 1.337 57.054 55.803 -0.144 0.000 0.832 239 Q CB -0.045 28.650 28.738 -0.072 0.000 0.897 239 Q HN 0.421 nan 8.270 nan 0.000 0.427 240 R N 0.727 121.030 120.500 -0.329 0.000 2.316 240 R HA 0.016 4.356 4.340 -0.001 0.000 0.202 240 R C -0.052 176.046 176.300 -0.336 0.000 1.029 240 R CA 0.342 56.244 56.100 -0.330 0.000 1.018 240 R CB -0.141 29.866 30.300 -0.488 0.000 0.888 240 R HN 0.110 nan 8.270 nan 0.000 0.471 241 K N 1.011 121.144 120.400 -0.446 0.000 3.653 241 K HA -0.125 4.194 4.320 -0.001 0.000 0.275 241 K C -0.678 175.640 176.600 -0.469 0.000 0.962 241 K CA 0.267 56.144 56.287 -0.683 0.000 0.773 241 K CB -1.365 30.865 32.500 -0.451 0.000 1.463 241 K HN 0.192 nan 8.250 nan 0.000 0.450 242 L N 1.732 122.786 121.223 -0.283 0.000 2.418 242 L HA 0.058 4.398 4.340 -0.001 0.000 0.274 242 L C -0.578 176.407 176.870 0.192 0.000 1.135 242 L CA -1.488 53.344 54.840 -0.013 0.000 0.870 242 L CB 0.401 42.461 42.059 0.003 0.000 1.154 242 L HN 0.201 nan 8.230 nan 0.000 0.462 243 P HA -0.107 nan 4.420 nan 0.000 0.218 243 P C 0.165 177.468 177.300 0.006 0.000 1.148 243 P CA 0.984 64.132 63.100 0.079 0.000 0.822 243 P CB 0.451 32.175 31.700 0.039 0.000 0.784 244 A N -0.769 122.042 122.820 -0.015 0.000 2.604 244 A HA 0.657 4.977 4.320 -0.001 0.000 0.295 244 A C -0.691 176.795 177.584 -0.163 0.000 1.067 244 A CA -0.787 51.142 52.037 -0.180 0.000 0.683 244 A CB 0.770 19.550 19.000 -0.367 0.000 1.281 244 A HN 0.055 nan 8.150 nan 0.000 0.407 245 I N -2.093 118.307 120.570 -0.285 0.000 2.910 245 I HA 0.958 5.128 4.170 -0.001 0.000 0.310 245 I C -1.217 174.665 176.117 -0.392 0.000 1.043 245 I CA -1.013 60.228 61.300 -0.097 0.000 1.053 245 I CB 1.799 39.786 38.000 -0.022 0.000 1.242 245 I HN 0.405 nan 8.210 nan 0.000 0.452 246 F N 2.175 122.063 119.950 -0.104 0.000 2.546 246 F HA 0.663 5.190 4.527 -0.001 0.000 0.320 246 F C 0.293 176.014 175.800 -0.131 0.000 1.076 246 F CA -0.890 57.032 58.000 -0.131 0.000 0.928 246 F CB 1.612 40.497 39.000 -0.191 0.000 1.189 246 F HN 0.379 nan 8.300 nan 0.000 0.465 247 I N -0.745 119.809 120.570 -0.026 0.000 3.468 247 I HA 0.623 4.793 4.170 -0.001 0.000 0.299 247 I C -0.704 175.329 176.117 -0.140 0.000 1.141 247 I CA -0.748 60.414 61.300 -0.229 0.000 0.950 247 I CB 0.942 38.607 38.000 -0.559 0.000 1.522 247 I HN 0.488 nan 8.210 nan 0.000 0.699 248 E N -0.280 119.772 120.200 -0.247 0.000 2.366 248 E HA 0.222 4.572 4.350 -0.001 0.000 0.278 248 E C -0.022 176.597 176.600 0.032 0.000 0.923 248 E CA -0.471 55.915 56.400 -0.023 0.000 0.761 248 E CB 2.238 32.027 29.700 0.148 0.000 1.231 248 E HN 0.698 nan 8.360 nan 0.000 0.443 249 S N -0.101 115.636 115.700 0.062 0.000 2.423 249 S HA -0.150 4.320 4.470 -0.001 0.000 0.231 249 S C 1.487 176.185 174.600 0.163 0.000 1.014 249 S CA 1.217 59.496 58.200 0.132 0.000 0.965 249 S CB -0.165 63.101 63.200 0.111 0.000 0.785 249 S HN 0.457 nan 8.310 nan 0.000 0.495 250 S N 0.001 115.790 115.700 0.147 0.000 2.540 250 S HA 0.474 4.943 4.470 -0.001 0.000 0.218 250 S C 0.032 174.681 174.600 0.081 0.000 0.977 250 S CA -0.542 57.722 58.200 0.107 0.000 0.918 250 S CB -0.279 62.975 63.200 0.090 0.000 0.806 250 S HN 0.345 nan 8.310 nan 0.000 0.496 251 I N 2.005 122.637 120.570 0.102 0.000 2.533 251 I HA 0.430 4.600 4.170 -0.001 0.000 0.290 251 I C -2.775 173.439 176.117 0.161 0.000 1.056 251 I CA -2.473 58.875 61.300 0.081 0.000 1.057 251 I CB 1.926 39.939 38.000 0.021 0.000 1.240 251 I HN -0.207 nan 8.210 nan 0.000 0.423 252 P HA -0.074 nan 4.420 nan 0.000 0.253 252 P C 0.484 177.909 177.300 0.207 0.000 1.159 252 P CA 0.650 63.844 63.100 0.156 0.000 0.779 252 P CB 0.077 31.830 31.700 0.088 0.000 0.745 253 H N 3.929 123.014 119.070 0.025 0.000 2.387 253 H HA -0.185 4.371 4.556 -0.001 0.000 0.299 253 H C 2.024 177.364 175.328 0.020 0.000 1.099 253 H CA 1.205 57.267 56.048 0.023 0.000 1.315 253 H CB 0.169 29.938 29.762 0.011 0.000 1.380 253 H HN 0.495 nan 8.280 nan 0.000 0.513 254 K N 1.280 121.772 120.400 0.153 0.000 2.318 254 K HA -0.233 4.087 4.320 -0.001 0.000 0.204 254 K C 1.216 177.855 176.600 0.064 0.000 1.044 254 K CA 1.663 57.999 56.287 0.083 0.000 0.932 254 K CB -0.102 32.433 32.500 0.058 0.000 0.734 254 K HN 0.361 nan 8.250 nan 0.000 0.473 255 N N 0.411 119.153 118.700 0.069 0.000 2.220 255 N HA -0.073 4.667 4.740 -0.001 0.000 0.182 255 N C 1.932 177.467 175.510 0.043 0.000 1.023 255 N CA 1.122 54.204 53.050 0.054 0.000 0.856 255 N CB -0.084 38.439 38.487 0.059 0.000 0.997 255 N HN 0.022 nan 8.380 nan 0.000 0.429 256 V N 2.574 122.508 119.914 0.034 0.000 2.358 256 V HA -0.146 3.974 4.120 -0.001 0.000 0.246 256 V C 2.042 178.139 176.094 0.006 0.000 1.047 256 V CA 1.452 63.761 62.300 0.015 0.000 1.035 256 V CB -0.391 31.422 31.823 -0.016 0.000 0.658 256 V HN 0.288 nan 8.190 nan 0.000 0.452 257 E N 0.269 120.476 120.200 0.012 0.000 2.209 257 E HA -0.205 4.145 4.350 -0.001 0.000 0.196 257 E C 2.213 178.816 176.600 0.005 0.000 0.993 257 E CA 1.260 57.663 56.400 0.005 0.000 0.819 257 E CB -0.220 29.495 29.700 0.024 0.000 0.745 257 E HN 0.629 nan 8.360 nan 0.000 0.477 258 A N 1.305 124.135 122.820 0.017 0.000 1.930 258 A HA -0.094 4.226 4.320 -0.001 0.000 0.215 258 A C 2.143 179.736 177.584 0.015 0.000 1.176 258 A CA 0.606 52.653 52.037 0.017 0.000 0.632 258 A CB -0.299 18.716 19.000 0.025 0.000 0.819 258 A HN 0.217 nan 8.150 nan 0.000 0.445 259 L N -0.155 121.080 121.223 0.019 0.000 2.056 259 L HA -0.068 4.272 4.340 -0.001 0.000 0.207 259 L C 2.266 179.141 176.870 0.009 0.000 1.078 259 L CA 2.003 56.857 54.840 0.024 0.000 0.749 259 L CB -0.798 41.282 42.059 0.036 0.000 0.901 259 L HN 0.340 nan 8.230 nan 0.000 0.433 260 R N 0.089 120.583 120.500 -0.009 0.000 2.096 260 R HA -0.195 4.145 4.340 -0.001 0.000 0.240 260 R C 1.828 178.104 176.300 -0.039 0.000 1.139 260 R CA 2.133 58.210 56.100 -0.039 0.000 0.952 260 R CB -0.663 29.604 30.300 -0.055 0.000 0.854 260 R HN 0.512 nan 8.270 nan 0.000 0.436 261 D N -0.170 120.217 120.400 -0.023 0.000 2.144 261 D HA -0.078 4.561 4.640 -0.001 0.000 0.200 261 D C 1.723 178.018 176.300 -0.009 0.000 0.978 261 D CA 1.309 55.297 54.000 -0.019 0.000 0.833 261 D CB -0.282 40.512 40.800 -0.009 0.000 0.961 261 D HN 0.298 nan 8.370 nan 0.000 0.470 262 A N 0.740 123.561 122.820 0.002 0.000 1.933 262 A HA -0.124 4.196 4.320 -0.001 0.000 0.218 262 A C 2.490 180.083 177.584 0.015 0.000 1.175 262 A CA 1.130 53.174 52.037 0.012 0.000 0.628 262 A CB -0.659 18.352 19.000 0.020 0.000 0.814 262 A HN 0.146 nan 8.150 nan 0.000 0.444 263 V N -0.528 119.394 119.914 0.013 0.000 2.307 263 V HA -0.303 3.817 4.120 -0.001 0.000 0.245 263 V C 2.657 178.757 176.094 0.010 0.000 1.045 263 V CA 2.279 64.594 62.300 0.026 0.000 1.024 263 V CB -0.922 30.912 31.823 0.020 0.000 0.651 263 V HN 0.626 nan 8.190 nan 0.000 0.449 264 Q N 0.252 120.035 119.800 -0.028 0.000 2.077 264 Q HA -0.169 4.171 4.340 -0.001 0.000 0.206 264 Q C 2.091 178.087 176.000 -0.008 0.000 0.989 264 Q CA 2.097 57.878 55.803 -0.036 0.000 0.853 264 Q CB -0.542 28.168 28.738 -0.047 0.000 0.907 264 Q HN 0.662 nan 8.270 nan 0.000 0.418 265 A N -0.191 122.628 122.820 -0.001 0.000 2.248 265 A HA -0.072 4.248 4.320 -0.001 0.000 0.210 265 A C 1.167 178.759 177.584 0.013 0.000 1.174 265 A CA 0.627 52.667 52.037 0.005 0.000 0.750 265 A CB -0.075 18.928 19.000 0.006 0.000 0.780 265 A HN 0.166 nan 8.150 nan 0.000 0.478 266 R N -1.576 118.936 120.500 0.021 0.000 2.472 266 R HA 0.230 4.570 4.340 -0.001 0.000 0.279 266 R C 0.991 177.313 176.300 0.037 0.000 0.953 266 R CA 0.651 56.768 56.100 0.028 0.000 1.088 266 R CB 0.334 30.655 30.300 0.036 0.000 1.197 266 R HN 0.699 nan 8.270 nan 0.000 0.536 267 G N 1.404 110.226 108.800 0.038 0.000 2.141 267 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.231 267 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.231 267 G C -0.383 174.575 174.900 0.097 0.000 0.984 267 G CA 0.340 45.467 45.100 0.045 0.000 0.660 267 G HN 0.513 nan 8.290 nan 0.000 0.525 268 H N -0.547 118.504 119.070 -0.031 0.000 2.759 268 H HA 0.602 5.158 4.556 -0.001 0.000 0.354 268 H C -0.586 174.718 175.328 -0.040 0.000 1.074 268 H CA -0.510 55.515 56.048 -0.040 0.000 1.226 268 H CB 1.967 31.698 29.762 -0.052 0.000 1.648 268 H HN 0.322 nan 8.280 nan 0.000 0.529 269 V N 6.419 126.030 119.914 -0.504 0.000 2.288 269 V HA 0.210 4.329 4.120 -0.001 0.000 0.266 269 V C 0.222 175.901 176.094 -0.692 0.000 1.048 269 V CA -0.725 61.306 62.300 -0.447 0.000 0.842 269 V CB 0.590 32.283 31.823 -0.216 0.000 1.064 269 V HN 0.575 nan 8.190 nan 0.000 0.472 270 V N 5.360 124.890 119.914 -0.639 0.000 2.546 270 V HA 0.355 4.475 4.120 -0.001 0.000 0.284 270 V C 0.267 176.212 176.094 -0.249 0.000 1.050 270 V CA -0.111 61.935 62.300 -0.424 0.000 0.981 270 V CB 1.680 33.369 31.823 -0.222 0.000 0.990 270 V HN 0.938 nan 8.190 nan 0.000 0.474 271 Q N 3.927 123.599 119.800 -0.213 0.000 2.235 271 Q HA 0.375 4.714 4.340 -0.001 0.000 0.250 271 Q C -0.707 175.127 176.000 -0.277 0.000 0.909 271 Q CA -0.729 54.950 55.803 -0.207 0.000 0.910 271 Q CB 1.754 30.381 28.738 -0.185 0.000 1.223 271 Q HN 0.688 nan 8.270 nan 0.000 0.432 272 I N 2.439 122.859 120.570 -0.251 0.000 2.349 272 I HA 0.018 4.188 4.170 -0.001 0.000 0.302 272 I C 1.310 177.158 176.117 -0.448 0.000 1.180 272 I CA 0.542 61.655 61.300 -0.313 0.000 1.405 272 I CB 0.303 38.198 38.000 -0.175 0.000 1.474 272 I HN 0.819 nan 8.210 nan 0.000 0.632 273 G N 4.332 112.627 108.800 -0.841 0.000 2.657 273 G HA2 0.275 4.234 3.960 -0.001 0.000 0.210 273 G HA3 0.275 4.234 3.960 -0.001 0.000 0.210 273 G C 0.780 175.353 174.900 -0.545 0.000 1.145 273 G CA 0.655 45.211 45.100 -0.906 0.000 0.776 273 G HN 0.928 nan 8.290 nan 0.000 0.540 274 G N -1.482 107.113 108.800 -0.343 0.000 2.326 274 G HA2 0.168 4.127 3.960 -0.001 0.000 0.413 274 G HA3 0.168 4.127 3.960 -0.001 0.000 0.413 274 G C -1.172 173.798 174.900 0.117 0.000 1.444 274 G CA -0.729 44.380 45.100 0.014 0.000 1.002 274 G HN 0.223 nan 8.290 nan 0.000 0.649 275 E N -0.134 120.136 120.200 0.118 0.000 2.200 275 E HA 0.573 4.923 4.350 -0.001 0.000 0.283 275 E C 0.118 176.749 176.600 0.052 0.000 1.015 275 E CA -0.524 55.895 56.400 0.032 0.000 0.819 275 E CB 0.764 30.455 29.700 -0.014 0.000 1.081 275 E HN 0.424 nan 8.360 nan 0.000 0.397 276 L N 3.376 124.603 121.223 0.006 0.000 2.334 276 L HA 0.444 4.784 4.340 -0.001 0.000 0.270 276 L C -0.499 176.303 176.870 -0.114 0.000 1.018 276 L CA -1.025 53.815 54.840 0.001 0.000 0.811 276 L CB 0.843 42.901 42.059 -0.001 0.000 1.271 276 L HN 0.521 nan 8.230 nan 0.000 0.443 277 F N 0.071 120.185 119.950 0.273 0.000 2.371 277 F HA 0.221 4.747 4.527 -0.001 0.000 0.363 277 F C 1.115 177.171 175.800 0.425 0.000 1.122 277 F CA -0.310 57.833 58.000 0.238 0.000 1.129 277 F CB 1.224 40.314 39.000 0.150 0.000 1.173 277 F HN 0.508 nan 8.300 nan 0.000 0.489 278 S N 1.065 117.068 115.700 0.505 0.000 2.339 278 S HA 0.003 4.472 4.470 -0.001 0.000 0.189 278 S C 0.970 175.853 174.600 0.471 0.000 0.966 278 S CA 0.414 58.925 58.200 0.518 0.000 0.925 278 S CB -0.002 63.532 63.200 0.557 0.000 0.890 278 S HN 0.527 nan 8.310 nan 0.000 0.539 279 D N 2.095 122.689 120.400 0.324 0.000 2.366 279 D HA 0.463 5.103 4.640 -0.001 0.000 0.205 279 D C 0.485 176.647 176.300 -0.229 0.000 1.022 279 D CA 0.471 54.496 54.000 0.042 0.000 0.868 279 D CB 0.232 41.055 40.800 0.038 0.000 0.953 279 D HN 0.454 nan 8.370 nan 0.000 0.514 280 A N 0.411 123.210 122.820 -0.035 0.000 2.356 280 A HA 0.665 4.985 4.320 -0.001 0.000 0.323 280 A C 0.110 177.690 177.584 -0.006 0.000 1.119 280 A CA -0.562 51.435 52.037 -0.066 0.000 0.790 280 A CB 1.735 20.741 19.000 0.011 0.000 1.273 280 A HN -0.098 nan 8.150 nan 0.000 0.452 281 M N 0.765 120.251 119.600 -0.190 0.000 2.336 281 M HA 0.409 4.889 4.480 -0.001 0.000 0.256 281 M C 1.175 177.206 176.300 -0.447 0.000 1.176 281 M CA -0.195 54.832 55.300 -0.455 0.000 0.948 281 M CB 0.867 33.243 32.600 -0.374 0.000 1.393 281 M HN 0.869 nan 8.290 nan 0.000 0.528 282 G N -0.361 108.006 108.800 -0.722 0.000 2.535 282 G HA2 0.179 4.139 3.960 -0.001 0.000 0.282 282 G HA3 0.179 4.139 3.960 -0.001 0.000 0.282 282 G C -0.764 174.054 174.900 -0.136 0.000 1.350 282 G CA -0.594 44.326 45.100 -0.300 0.000 1.039 282 G HN 0.632 nan 8.290 nan 0.000 0.509 283 D N 0.409 120.779 120.400 -0.050 0.000 2.389 283 D HA 0.370 5.009 4.640 -0.001 0.000 0.247 283 D C 0.799 177.063 176.300 -0.059 0.000 1.128 283 D CA 0.269 54.244 54.000 -0.041 0.000 0.884 283 D CB 1.322 42.115 40.800 -0.011 0.000 1.194 283 D HN 0.486 nan 8.370 nan 0.000 0.441 284 A N 1.220 124.004 122.820 -0.060 0.000 2.540 284 A HA 0.413 4.732 4.320 -0.001 0.000 0.239 284 A C 1.443 179.004 177.584 -0.040 0.000 1.061 284 A CA 0.718 52.720 52.037 -0.059 0.000 0.758 284 A CB -0.058 18.907 19.000 -0.057 0.000 0.991 284 A HN 0.840 nan 8.150 nan 0.000 0.502 285 G N 1.240 110.018 108.800 -0.037 0.000 2.213 285 G HA2 -0.131 3.829 3.960 -0.001 0.000 0.236 285 G HA3 -0.131 3.829 3.960 -0.001 0.000 0.236 285 G C 0.560 175.449 174.900 -0.018 0.000 0.991 285 G CA 0.968 46.055 45.100 -0.022 0.000 0.629 285 G HN 2.183 nan 8.290 nan 0.000 0.517 286 T N -1.468 113.070 114.554 -0.027 0.000 2.952 286 T HA 0.676 5.026 4.350 -0.001 0.000 0.286 286 T C 1.628 176.310 174.700 -0.031 0.000 1.024 286 T CA 0.802 62.891 62.100 -0.019 0.000 1.029 286 T CB 1.649 70.509 68.868 -0.013 0.000 1.094 286 T HN 0.769 nan 8.240 nan 0.000 0.515 287 S N 0.338 116.030 115.700 -0.015 0.000 2.453 287 S HA -0.043 4.427 4.470 -0.001 0.000 0.231 287 S C 1.497 176.065 174.600 -0.053 0.000 1.005 287 S CA 0.534 58.722 58.200 -0.019 0.000 0.949 287 S CB -0.486 62.717 63.200 0.004 0.000 0.774 287 S HN 0.798 nan 8.310 nan 0.000 0.510 288 E N 1.601 121.758 120.200 -0.072 0.000 2.299 288 E HA 0.154 4.504 4.350 -0.001 0.000 0.193 288 E C 1.756 178.114 176.600 -0.403 0.000 0.998 288 E CA 0.553 56.826 56.400 -0.213 0.000 0.851 288 E CB -0.475 29.173 29.700 -0.087 0.000 0.795 288 E HN 0.607 nan 8.360 nan 0.000 0.492 289 G N 0.592 109.255 108.800 -0.229 0.000 3.279 289 G HA2 0.001 3.961 3.960 -0.001 0.000 0.230 289 G HA3 0.001 3.961 3.960 -0.001 0.000 0.230 289 G C 0.146 174.952 174.900 -0.157 0.000 1.230 289 G CA 0.616 45.590 45.100 -0.211 0.000 0.891 289 G HN 0.225 nan 8.290 nan 0.000 0.518 290 T N -4.822 109.645 114.554 -0.144 0.000 2.903 290 T HA 0.353 4.703 4.350 -0.001 0.000 0.299 290 T C 0.661 175.352 174.700 -0.016 0.000 1.093 290 T CA -0.884 61.194 62.100 -0.036 0.000 1.002 290 T CB 1.912 70.790 68.868 0.016 0.000 1.127 290 T HN 0.012 nan 8.240 nan 0.000 0.488 291 Y N 2.785 123.067 120.300 -0.031 0.000 2.014 291 Y HA -0.173 4.377 4.550 -0.000 0.000 0.270 291 Y C 2.317 178.216 175.900 -0.002 0.000 1.145 291 Y CA 2.306 60.388 58.100 -0.031 0.000 1.106 291 Y CB -1.040 37.483 38.460 0.105 0.000 0.968 291 Y HN 0.507 nan 8.280 nan 0.000 0.484 292 V N 0.445 120.360 119.914 0.002 0.000 2.226 292 V HA -0.440 3.680 4.120 -0.001 0.000 0.254 292 V C 2.570 178.578 176.094 -0.143 0.000 1.065 292 V CA 2.479 64.714 62.300 -0.108 0.000 1.039 292 V CB -1.658 30.183 31.823 0.031 0.000 0.653 292 V HN 0.717 nan 8.190 nan 0.000 0.450 293 G N -1.565 107.186 108.800 -0.082 0.000 2.408 293 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.217 293 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.217 293 G C 1.570 176.445 174.900 -0.042 0.000 1.150 293 G CA 1.036 46.101 45.100 -0.059 0.000 0.776 293 G HN 0.471 nan 8.290 nan 0.000 0.542 294 M N 0.798 120.303 119.600 -0.158 0.000 2.080 294 M HA -0.092 4.388 4.480 -0.001 0.000 0.260 294 M C 2.322 178.693 176.300 0.117 0.000 1.068 294 M CA 1.679 56.846 55.300 -0.222 0.000 1.109 294 M CB -0.315 32.037 32.600 -0.413 0.000 1.342 294 M HN 0.111 nan 8.290 nan 0.000 0.405 295 V N 0.321 120.215 119.914 -0.033 0.000 2.548 295 V HA -0.175 3.945 4.120 -0.001 0.000 0.249 295 V C 2.312 178.456 176.094 0.082 0.000 1.055 295 V CA 1.996 64.321 62.300 0.042 0.000 1.065 295 V CB -1.010 30.698 31.823 -0.191 0.000 0.681 295 V HN 0.556 nan 8.190 nan 0.000 0.462 296 T N -0.704 113.872 114.554 0.037 0.000 2.777 296 T HA -0.223 4.127 4.350 -0.001 0.000 0.266 296 T C 1.845 176.630 174.700 0.141 0.000 1.040 296 T CA 2.019 64.159 62.100 0.066 0.000 1.141 296 T CB -0.317 68.505 68.868 -0.077 0.000 0.868 296 T HN 0.783 nan 8.240 nan 0.000 0.444 297 H N 1.598 120.734 119.070 0.110 0.000 2.352 297 H HA -0.060 4.496 4.556 -0.000 0.000 0.299 297 H C 2.217 177.611 175.328 0.109 0.000 1.097 297 H CA 1.871 58.014 56.048 0.159 0.000 1.311 297 H CB -0.214 29.740 29.762 0.321 0.000 1.377 297 H HN 0.128 nan 8.280 nan 0.000 0.504 298 N N 0.414 119.197 118.700 0.139 0.000 2.006 298 N HA -0.165 4.575 4.740 -0.001 0.000 0.196 298 N C 1.967 177.311 175.510 -0.277 0.000 1.057 298 N CA 1.516 54.519 53.050 -0.078 0.000 0.853 298 N CB -0.646 37.845 38.487 0.006 0.000 1.051 298 N HN 0.373 nan 8.380 nan 0.000 0.423 299 I N 1.362 121.855 120.570 -0.127 0.000 2.264 299 I HA -0.249 3.920 4.170 -0.001 0.000 0.248 299 I C 1.234 177.302 176.117 -0.081 0.000 1.111 299 I CA 1.430 62.678 61.300 -0.087 0.000 1.382 299 I CB -0.374 37.650 38.000 0.038 0.000 1.060 299 I HN 0.111 nan 8.210 nan 0.000 0.418 300 D N -0.313 120.066 120.400 -0.034 0.000 2.106 300 D HA -0.181 4.458 4.640 -0.001 0.000 0.194 300 D C 2.241 178.488 176.300 -0.089 0.000 0.988 300 D CA 2.170 56.158 54.000 -0.020 0.000 0.845 300 D CB -0.833 39.977 40.800 0.017 0.000 0.990 300 D HN 0.223 nan 8.370 nan 0.000 0.448 301 T N 0.958 115.386 114.554 -0.209 0.000 2.649 301 T HA -0.206 4.144 4.350 -0.001 0.000 0.268 301 T C 2.111 176.841 174.700 0.050 0.000 1.036 301 T CA 1.111 63.128 62.100 -0.138 0.000 1.157 301 T CB -0.435 68.231 68.868 -0.338 0.000 0.861 301 T HN 0.129 nan 8.240 nan 0.000 0.445 302 I N 1.050 121.494 120.570 -0.211 0.000 2.072 302 I HA -0.192 3.978 4.170 -0.001 0.000 0.235 302 I C 2.702 178.827 176.117 0.013 0.000 1.058 302 I CA 1.450 62.541 61.300 -0.348 0.000 1.320 302 I CB -0.782 36.736 38.000 -0.803 0.000 1.047 302 I HN 0.175 nan 8.210 nan 0.000 0.397 303 V N 0.182 120.093 119.914 -0.004 0.000 2.282 303 V HA -0.309 3.811 4.120 -0.001 0.000 0.249 303 V C 2.612 178.752 176.094 0.075 0.000 1.057 303 V CA 1.802 64.154 62.300 0.086 0.000 1.032 303 V CB -1.763 30.103 31.823 0.071 0.000 0.645 303 V HN 0.418 nan 8.190 nan 0.000 0.447 304 A N 1.353 124.203 122.820 0.051 0.000 1.849 304 A HA -0.090 4.230 4.320 -0.001 0.000 0.217 304 A C 2.425 180.049 177.584 0.068 0.000 1.202 304 A CA 3.040 55.105 52.037 0.046 0.000 0.629 304 A CB -1.468 17.550 19.000 0.032 0.000 0.834 304 A HN 1.285 nan 8.150 nan 0.000 0.447 305 A N -1.647 121.244 122.820 0.119 0.000 2.264 305 A HA 0.322 4.641 4.320 -0.001 0.000 0.207 305 A C 1.623 179.281 177.584 0.123 0.000 1.196 305 A CA 1.077 53.172 52.037 0.097 0.000 0.778 305 A CB -0.405 18.633 19.000 0.063 0.000 0.779 305 A HN 0.495 nan 8.150 nan 0.000 0.483 306 L N -2.923 118.383 121.223 0.139 0.000 2.948 306 L HA 0.278 4.618 4.340 -0.001 0.000 0.259 306 L C 1.594 178.512 176.870 0.079 0.000 1.136 306 L CA 0.449 55.367 54.840 0.129 0.000 0.959 306 L CB -0.036 42.136 42.059 0.190 0.000 1.370 306 L HN 0.394 nan 8.230 nan 0.000 0.552 307 A N 0.963 123.819 122.820 0.061 0.000 3.054 307 A HA 0.489 4.808 4.320 -0.001 0.000 0.207 307 A C 0.224 177.820 177.584 0.021 0.000 1.942 307 A CA 0.061 52.119 52.037 0.035 0.000 0.878 307 A CB -0.035 18.981 19.000 0.026 0.000 1.860 307 A HN 0.430 nan 8.150 nan 0.000 0.706 308 R N 0.000 120.507 120.500 0.011 0.000 2.786 308 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 308 R CA 0.000 56.103 56.100 0.005 0.000 0.921 308 R CB 0.000 30.303 30.300 0.005 0.000 0.687 308 R HN 0.000 nan 8.270 nan 0.000 0.535