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 3lid_1_B DATA FIRST_RESID 36 DATA SEQUENCE NVENTAKEAL HQLAYTGREY NNIQDQIETI SDLLGHSQSL YDYLREPSKA DATA SEQUENCE NLTILENMWS SVARNQKLYK QIRFLDTSGT EKVRIKYDFK TSIAGPSLIL DATA SEQUENCE RDKSAREYFK YAQSLDNEQI SAWGIELERD KGELVYPLSP SLRILMPISV DATA SEQUENCE NDVRQGYLVL NVDIEYLSSL LNYSPVRDFH IELVKHKGFY IASPDESRLY DATA SEQUENCE GDIIPERSQF NFSNMYPDIW PRVVSEQAGY SYSGEHLIAF SSIKFVSNEP DATA SEQUENCE LHLIIDLSNE QLSKRATRDI NDLIQE 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 36 N HA 0.000 nan 4.740 nan 0.000 0.220 36 N C 0.000 175.436 175.510 -0.124 0.000 1.280 36 N CA 0.000 52.999 53.050 -0.085 0.000 0.885 36 N CB 0.000 38.447 38.487 -0.066 0.000 1.341 37 V N 2.859 122.661 119.914 -0.186 0.000 2.295 37 V HA -0.150 3.970 4.120 -0.000 0.000 0.246 37 V C 2.341 178.288 176.094 -0.244 0.000 1.049 37 V CA 1.953 64.089 62.300 -0.273 0.000 1.024 37 V CB -0.425 31.110 31.823 -0.481 0.000 0.648 37 V HN 0.730 nan 8.190 nan 0.000 0.447 38 E N 0.334 120.422 120.200 -0.187 0.000 2.072 38 E HA -0.214 4.136 4.350 -0.000 0.000 0.191 38 E C 2.028 178.492 176.600 -0.228 0.000 0.985 38 E CA 1.554 57.829 56.400 -0.209 0.000 0.801 38 E CB -0.118 29.533 29.700 -0.082 0.000 0.750 38 E HN 0.739 nan 8.360 nan 0.000 0.452 39 N N -0.678 117.938 118.700 -0.140 0.000 2.188 39 N HA -0.098 4.642 4.740 -0.000 0.000 0.184 39 N C 1.695 177.148 175.510 -0.094 0.000 1.018 39 N CA 1.475 54.465 53.050 -0.101 0.000 0.858 39 N CB 0.024 38.476 38.487 -0.058 0.000 0.989 39 N HN 0.046 nan 8.380 nan 0.000 0.426 40 T N 0.474 114.970 114.554 -0.096 0.000 2.746 40 T HA -0.091 4.259 4.350 -0.000 0.000 0.267 40 T C 2.054 176.696 174.700 -0.097 0.000 1.039 40 T CA 1.151 63.239 62.100 -0.019 0.000 1.142 40 T CB -0.281 68.584 68.868 -0.005 0.000 0.866 40 T HN 0.320 nan 8.240 nan 0.000 0.444 41 A N 1.832 124.472 122.820 -0.299 0.000 1.902 41 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 41 A C 2.241 179.568 177.584 -0.428 0.000 1.181 41 A CA 1.550 53.271 52.037 -0.526 0.000 0.623 41 A CB -0.404 17.837 19.000 -1.264 0.000 0.818 41 A HN 0.471 nan 8.150 nan 0.000 0.443 42 K N -0.340 119.858 120.400 -0.336 0.000 2.097 42 K HA -0.141 4.179 4.320 -0.000 0.000 0.205 42 K C 1.945 178.436 176.600 -0.180 0.000 1.050 42 K CA 1.527 57.651 56.287 -0.272 0.000 0.938 42 K CB -0.172 32.218 32.500 -0.183 0.000 0.718 42 K HN 0.624 nan 8.250 nan 0.000 0.442 43 E N 0.730 120.929 120.200 -0.002 0.000 2.077 43 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 43 E C 2.102 178.793 176.600 0.151 0.000 0.989 43 E CA 1.063 57.582 56.400 0.198 0.000 0.800 43 E CB -0.118 29.756 29.700 0.290 0.000 0.746 43 E HN 0.329 nan 8.360 nan 0.000 0.452 44 A N 1.137 123.889 122.820 -0.113 0.000 1.902 44 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 44 A C 2.194 179.593 177.584 -0.309 0.000 1.181 44 A CA 1.150 52.850 52.037 -0.561 0.000 0.623 44 A CB -0.676 17.899 19.000 -0.710 0.000 0.818 44 A HN 0.133 nan 8.150 nan 0.000 0.443 45 L N -1.649 119.418 121.223 -0.259 0.000 2.046 45 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 45 L C 2.516 179.306 176.870 -0.134 0.000 1.077 45 L CA 1.740 56.446 54.840 -0.222 0.000 0.747 45 L CB -0.763 41.139 42.059 -0.262 0.000 0.896 45 L HN 0.517 nan 8.230 nan 0.000 0.432 46 H N -1.371 117.676 119.070 -0.039 0.000 2.387 46 H HA -0.222 4.333 4.556 -0.000 0.000 0.299 46 H C 2.353 177.705 175.328 0.040 0.000 1.090 46 H CA 1.305 57.359 56.048 0.010 0.000 1.332 46 H CB 0.176 29.951 29.762 0.021 0.000 1.386 46 H HN 0.229 nan 8.280 nan 0.000 0.516 47 Q N 1.082 120.965 119.800 0.139 0.000 2.079 47 Q HA -0.097 4.243 4.340 -0.000 0.000 0.200 47 Q C 2.078 178.137 176.000 0.097 0.000 0.974 47 Q CA 1.279 57.142 55.803 0.100 0.000 0.840 47 Q CB -0.319 28.482 28.738 0.105 0.000 0.898 47 Q HN 0.506 nan 8.270 nan 0.000 0.430 48 L N -0.242 120.990 121.223 0.015 0.000 2.131 48 L HA -0.127 4.213 4.340 -0.000 0.000 0.210 48 L C 2.356 179.263 176.870 0.061 0.000 1.092 48 L CA 0.993 55.843 54.840 0.017 0.000 0.759 48 L CB -0.734 41.294 42.059 -0.051 0.000 0.903 48 L HN 0.323 nan 8.230 nan 0.000 0.435 49 A N -0.761 122.105 122.820 0.078 0.000 1.930 49 A HA -0.259 4.061 4.320 -0.000 0.000 0.217 49 A C 2.167 179.826 177.584 0.126 0.000 1.175 49 A CA 1.238 53.329 52.037 0.088 0.000 0.627 49 A CB -0.741 18.316 19.000 0.095 0.000 0.815 49 A HN 0.463 nan 8.150 nan 0.000 0.443 50 Y N 0.973 121.294 120.300 0.035 0.000 2.114 50 Y HA -0.198 4.352 4.550 -0.000 0.000 0.284 50 Y C 2.679 178.591 175.900 0.020 0.000 1.143 50 Y CA 2.463 60.576 58.100 0.021 0.000 1.135 50 Y CB -0.489 37.982 38.460 0.018 0.000 0.980 50 Y HN 0.293 nan 8.280 nan 0.000 0.499 51 T N -0.084 114.674 114.554 0.339 0.000 2.788 51 T HA -0.146 4.204 4.350 -0.000 0.000 0.268 51 T C 1.959 176.778 174.700 0.198 0.000 1.044 51 T CA 1.296 63.544 62.100 0.248 0.000 1.139 51 T CB -1.034 67.980 68.868 0.243 0.000 0.867 51 T HN 0.635 nan 8.240 nan 0.000 0.454 52 G N 1.531 110.411 108.800 0.133 0.000 2.440 52 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.218 52 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.218 52 G C 1.714 176.654 174.900 0.068 0.000 1.154 52 G CA 0.477 45.630 45.100 0.089 0.000 0.767 52 G HN 0.420 nan 8.290 nan 0.000 0.552 53 R N 0.204 120.708 120.500 0.006 0.000 2.096 53 R HA -0.014 4.326 4.340 -0.000 0.000 0.235 53 R C 2.516 178.770 176.300 -0.076 0.000 1.127 53 R CA 1.215 57.285 56.100 -0.050 0.000 0.968 53 R CB -0.224 30.004 30.300 -0.120 0.000 0.861 53 R HN 0.474 nan 8.270 nan 0.000 0.440 54 E N -0.314 119.815 120.200 -0.118 0.000 2.072 54 E HA -0.188 4.162 4.350 -0.000 0.000 0.191 54 E C 1.730 178.229 176.600 -0.168 0.000 0.985 54 E CA 1.185 57.479 56.400 -0.176 0.000 0.801 54 E CB -0.085 29.484 29.700 -0.219 0.000 0.750 54 E HN 0.405 nan 8.360 nan 0.000 0.452 55 Y N 1.477 121.691 120.300 -0.144 0.000 2.224 55 Y HA -0.172 4.378 4.550 -0.000 0.000 0.289 55 Y C 2.245 178.143 175.900 -0.003 0.000 1.146 55 Y CA 1.049 59.014 58.100 -0.225 0.000 1.182 55 Y CB -0.126 38.073 38.460 -0.434 0.000 0.983 55 Y HN 0.042 nan 8.280 nan 0.000 0.524 56 N N 0.190 118.983 118.700 0.155 0.000 2.120 56 N HA -0.171 4.569 4.740 -0.000 0.000 0.188 56 N C 1.368 176.942 175.510 0.107 0.000 1.024 56 N CA 1.308 54.443 53.050 0.142 0.000 0.852 56 N CB -0.559 37.972 38.487 0.073 0.000 1.003 56 N HN 0.364 nan 8.380 nan 0.000 0.424 57 N N 1.030 119.756 118.700 0.043 0.000 2.120 57 N HA -0.045 4.695 4.740 -0.000 0.000 0.188 57 N C 1.678 177.217 175.510 0.048 0.000 1.024 57 N CA 0.463 53.525 53.050 0.020 0.000 0.852 57 N CB -0.284 38.183 38.487 -0.033 0.000 1.003 57 N HN 0.191 nan 8.380 nan 0.000 0.424 58 I N 1.340 121.944 120.570 0.057 0.000 2.226 58 I HA -0.230 3.940 4.170 -0.000 0.000 0.245 58 I C 2.369 178.610 176.117 0.206 0.000 1.100 58 I CA 1.044 62.405 61.300 0.102 0.000 1.374 58 I CB -1.070 36.975 38.000 0.075 0.000 1.057 58 I HN 0.330 nan 8.210 nan 0.000 0.413 59 Q N 0.798 120.793 119.800 0.324 0.000 2.084 59 Q HA -0.281 4.059 4.340 -0.000 0.000 0.202 59 Q C 1.891 177.951 176.000 0.100 0.000 0.978 59 Q CA 2.337 58.260 55.803 0.201 0.000 0.844 59 Q CB -0.089 28.785 28.738 0.227 0.000 0.898 59 Q HN 0.424 nan 8.270 nan 0.000 0.426 60 D N -0.155 120.301 120.400 0.093 0.000 2.104 60 D HA -0.252 4.388 4.640 -0.000 0.000 0.194 60 D C 1.951 178.285 176.300 0.057 0.000 0.994 60 D CA 1.634 55.670 54.000 0.060 0.000 0.830 60 D CB -0.146 40.681 40.800 0.046 0.000 0.959 60 D HN 0.419 nan 8.370 nan 0.000 0.452 61 Q N -0.352 119.484 119.800 0.060 0.000 2.096 61 Q HA -0.156 4.184 4.340 -0.000 0.000 0.204 61 Q C 2.347 178.397 176.000 0.084 0.000 0.982 61 Q CA 1.337 57.175 55.803 0.058 0.000 0.850 61 Q CB -0.145 28.620 28.738 0.045 0.000 0.901 61 Q HN 0.432 nan 8.270 nan 0.000 0.422 62 I N 0.466 121.092 120.570 0.094 0.000 2.202 62 I HA -0.256 3.914 4.170 -0.000 0.000 0.242 62 I C 2.084 178.260 176.117 0.098 0.000 1.091 62 I CA 1.345 62.728 61.300 0.139 0.000 1.368 62 I CB -0.161 37.895 38.000 0.092 0.000 1.058 62 I HN 0.271 nan 8.210 nan 0.000 0.410 63 E N 0.083 120.319 120.200 0.061 0.000 2.110 63 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 63 E C 2.098 178.726 176.600 0.047 0.000 0.988 63 E CA 1.757 58.185 56.400 0.045 0.000 0.804 63 E CB -0.096 29.627 29.700 0.038 0.000 0.745 63 E HN 0.454 nan 8.360 nan 0.000 0.458 64 T N 1.356 115.940 114.554 0.049 0.000 2.708 64 T HA -0.118 4.232 4.350 -0.000 0.000 0.266 64 T C 1.812 176.536 174.700 0.039 0.000 1.037 64 T CA 0.754 62.879 62.100 0.042 0.000 1.146 64 T CB -0.010 68.881 68.868 0.037 0.000 0.865 64 T HN 0.075 nan 8.240 nan 0.000 0.435 65 I N 1.322 121.920 120.570 0.046 0.000 2.353 65 I HA -0.046 4.124 4.170 -0.000 0.000 0.248 65 I C 2.578 178.675 176.117 -0.032 0.000 1.119 65 I CA 0.953 62.265 61.300 0.019 0.000 1.417 65 I CB -1.136 36.901 38.000 0.061 0.000 1.078 65 I HN 0.187 nan 8.210 nan 0.000 0.421 66 S N 0.617 116.303 115.700 -0.023 0.000 2.370 66 S HA -0.238 4.232 4.470 -0.000 0.000 0.226 66 S C 1.709 176.309 174.600 -0.000 0.000 1.033 66 S CA 1.775 59.939 58.200 -0.060 0.000 1.011 66 S CB -0.297 62.887 63.200 -0.027 0.000 0.852 66 S HN 0.435 nan 8.310 nan 0.000 0.457 67 D N 1.015 121.450 120.400 0.058 0.000 2.144 67 D HA -0.011 4.629 4.640 -0.000 0.000 0.200 67 D C 1.833 178.252 176.300 0.199 0.000 0.978 67 D CA 0.741 54.833 54.000 0.154 0.000 0.833 67 D CB -0.170 40.706 40.800 0.126 0.000 0.961 67 D HN 0.263 nan 8.370 nan 0.000 0.470 68 L N -0.215 121.062 121.223 0.090 0.000 2.046 68 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 68 L C 2.428 179.335 176.870 0.062 0.000 1.077 68 L CA 0.663 55.548 54.840 0.075 0.000 0.747 68 L CB -0.279 41.802 42.059 0.037 0.000 0.896 68 L HN 0.167 nan 8.230 nan 0.000 0.432 69 L N -0.793 120.436 121.223 0.010 0.000 2.093 69 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 69 L C 2.500 179.372 176.870 0.004 0.000 1.085 69 L CA 1.182 56.024 54.840 0.003 0.000 0.755 69 L CB -0.918 41.049 42.059 -0.153 0.000 0.904 69 L HN 0.299 nan 8.230 nan 0.000 0.435 70 G N -1.858 106.924 108.800 -0.030 0.000 2.598 70 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.215 70 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.215 70 G C 0.835 175.529 174.900 -0.343 0.000 1.131 70 G CA 0.262 45.283 45.100 -0.133 0.000 0.785 70 G HN 0.473 nan 8.290 nan 0.000 0.539 71 H N -0.549 118.451 119.070 -0.117 0.000 2.674 71 H HA 0.282 4.838 4.556 0.000 0.000 0.274 71 H C 1.103 176.261 175.328 -0.283 0.000 1.121 71 H CA 0.010 55.966 56.048 -0.154 0.000 1.132 71 H CB 0.671 30.452 29.762 0.033 0.000 1.606 71 H HN 0.295 nan 8.280 nan 0.000 0.558 72 S N 0.138 115.709 115.700 -0.216 0.000 2.564 72 S HA -0.056 4.414 4.470 -0.000 0.000 0.278 72 S C 1.541 176.002 174.600 -0.232 0.000 1.333 72 S CA -0.543 57.575 58.200 -0.136 0.000 1.048 72 S CB 1.642 64.819 63.200 -0.038 0.000 0.900 72 S HN 0.310 nan 8.310 nan 0.000 0.505 73 Q N 2.842 122.622 119.800 -0.032 0.000 2.226 73 Q HA -0.094 4.246 4.340 -0.000 0.000 0.204 73 Q C 2.129 178.138 176.000 0.014 0.000 0.975 73 Q CA 2.202 58.049 55.803 0.073 0.000 0.866 73 Q CB -0.737 28.056 28.738 0.092 0.000 0.915 73 Q HN 0.978 nan 8.270 nan 0.000 0.440 74 S N -0.661 115.012 115.700 -0.044 0.000 2.399 74 S HA -0.150 4.320 4.470 -0.000 0.000 0.231 74 S C 1.794 176.331 174.600 -0.105 0.000 1.022 74 S CA 1.090 59.248 58.200 -0.070 0.000 0.983 74 S CB -0.534 62.609 63.200 -0.096 0.000 0.803 74 S HN 0.416 nan 8.310 nan 0.000 0.480 75 L N 0.444 121.570 121.223 -0.162 0.000 2.044 75 L HA 0.128 4.468 4.340 -0.000 0.000 0.205 75 L C 2.211 179.030 176.870 -0.086 0.000 1.075 75 L CA 1.651 56.382 54.840 -0.181 0.000 0.747 75 L CB -1.077 40.857 42.059 -0.207 0.000 0.903 75 L HN 0.200 nan 8.230 nan 0.000 0.435 76 Y N 0.280 120.562 120.300 -0.031 0.000 2.274 76 Y HA -0.206 4.344 4.550 -0.000 0.000 0.290 76 Y C 2.457 178.321 175.900 -0.060 0.000 1.145 76 Y CA 1.156 59.227 58.100 -0.047 0.000 1.203 76 Y CB -1.047 37.400 38.460 -0.021 0.000 0.984 76 Y HN 0.307 nan 8.280 nan 0.000 0.533 77 D N -1.389 119.081 120.400 0.118 0.000 2.117 77 D HA -0.208 4.432 4.640 -0.000 0.000 0.198 77 D C 2.046 178.346 176.300 0.000 0.000 0.982 77 D CA 1.238 55.264 54.000 0.043 0.000 0.828 77 D CB -0.709 40.110 40.800 0.031 0.000 0.967 77 D HN 0.416 nan 8.370 nan 0.000 0.464 78 Y N 1.345 121.576 120.300 -0.115 0.000 2.242 78 Y HA -0.086 4.464 4.550 -0.000 0.000 0.291 78 Y C 2.051 177.861 175.900 -0.149 0.000 1.137 78 Y CA 1.171 59.177 58.100 -0.157 0.000 1.181 78 Y CB -0.341 37.968 38.460 -0.252 0.000 0.989 78 Y HN -0.093 nan 8.280 nan 0.000 0.527 79 L N 0.023 121.065 121.223 -0.302 0.000 2.141 79 L HA -0.163 4.177 4.340 -0.000 0.000 0.209 79 L C 2.750 179.478 176.870 -0.237 0.000 1.094 79 L CA 1.554 56.195 54.840 -0.333 0.000 0.763 79 L CB -0.514 41.457 42.059 -0.146 0.000 0.908 79 L HN 0.175 nan 8.230 nan 0.000 0.437 80 R N 0.703 121.113 120.500 -0.151 0.000 2.075 80 R HA -0.007 4.332 4.340 -0.000 0.000 0.226 80 R C 0.020 176.241 176.300 -0.131 0.000 1.114 80 R CA 0.932 56.968 56.100 -0.107 0.000 0.972 80 R CB 0.442 30.706 30.300 -0.060 0.000 0.869 80 R HN 0.307 nan 8.270 nan 0.000 0.437 81 E N 0.797 120.903 120.200 -0.156 0.000 2.621 81 E HA 0.190 4.540 4.350 -0.000 0.000 0.263 81 E C -2.498 173.994 176.600 -0.181 0.000 1.033 81 E CA -1.718 54.599 56.400 -0.137 0.000 0.778 81 E CB 2.248 31.902 29.700 -0.076 0.000 1.426 81 E HN 0.213 nan 8.360 nan 0.000 0.394 82 P HA -0.008 nan 4.420 nan 0.000 0.218 82 P C -0.109 177.160 177.300 -0.053 0.000 1.793 82 P CA -0.049 62.837 63.100 -0.358 0.000 0.941 82 P CB -0.249 31.113 31.700 -0.564 0.000 1.919 83 S N 0.101 115.794 115.700 -0.011 0.000 2.600 83 S HA 0.178 4.648 4.470 -0.000 0.000 0.265 83 S C 1.466 176.097 174.600 0.050 0.000 1.325 83 S CA -0.435 57.773 58.200 0.014 0.000 1.002 83 S CB 1.441 64.641 63.200 -0.000 0.000 0.921 83 S HN -0.053 nan 8.310 nan 0.000 0.554 84 K N 1.313 121.731 120.400 0.029 0.000 2.147 84 K HA -0.016 4.304 4.320 -0.000 0.000 0.205 84 K C 2.087 178.689 176.600 0.005 0.000 1.049 84 K CA 1.619 57.919 56.287 0.021 0.000 0.936 84 K CB -1.118 31.388 32.500 0.009 0.000 0.722 84 K HN 0.751 nan 8.250 nan 0.000 0.446 85 A N 0.894 123.715 122.820 0.002 0.000 1.877 85 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 85 A C 1.890 179.465 177.584 -0.015 0.000 1.186 85 A CA 1.941 53.972 52.037 -0.009 0.000 0.620 85 A CB -0.682 18.314 19.000 -0.008 0.000 0.822 85 A HN 0.410 nan 8.150 nan 0.000 0.443 86 N N -0.504 118.202 118.700 0.011 0.000 2.270 86 N HA -0.071 4.669 4.740 -0.000 0.000 0.181 86 N C 1.558 177.062 175.510 -0.010 0.000 1.016 86 N CA 1.186 54.247 53.050 0.019 0.000 0.870 86 N CB -0.472 38.053 38.487 0.063 0.000 0.979 86 N HN 0.420 nan 8.380 nan 0.000 0.431 87 L N 1.141 122.374 121.223 0.017 0.000 2.017 87 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 87 L C 1.863 178.594 176.870 -0.232 0.000 1.073 87 L CA 1.767 56.495 54.840 -0.187 0.000 0.745 87 L CB -1.199 40.803 42.059 -0.095 0.000 0.894 87 L HN 0.052 nan 8.230 nan 0.000 0.432 88 T N 0.045 114.524 114.554 -0.126 0.000 2.746 88 T HA -0.146 4.204 4.350 -0.000 0.000 0.267 88 T C 1.989 176.610 174.700 -0.131 0.000 1.039 88 T CA 1.965 63.997 62.100 -0.114 0.000 1.142 88 T CB -0.362 68.469 68.868 -0.062 0.000 0.866 88 T HN 0.337 nan 8.240 nan 0.000 0.444 89 I N 0.552 121.049 120.570 -0.122 0.000 2.208 89 I HA -0.158 4.012 4.170 -0.000 0.000 0.245 89 I C 2.294 178.293 176.117 -0.197 0.000 1.097 89 I CA 0.930 62.158 61.300 -0.119 0.000 1.363 89 I CB -0.319 37.629 38.000 -0.086 0.000 1.051 89 I HN 0.179 nan 8.210 nan 0.000 0.413 90 L N 0.819 121.853 121.223 -0.315 0.000 2.027 90 L HA -0.183 4.157 4.340 -0.000 0.000 0.206 90 L C 2.344 178.815 176.870 -0.665 0.000 1.074 90 L CA 1.869 56.366 54.840 -0.571 0.000 0.745 90 L CB -0.596 40.988 42.059 -0.792 0.000 0.898 90 L HN 0.163 nan 8.230 nan 0.000 0.433 91 E N -0.485 119.416 120.200 -0.497 0.000 2.085 91 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 91 E C 1.844 178.377 176.600 -0.112 0.000 0.994 91 E CA 1.344 57.568 56.400 -0.293 0.000 0.801 91 E CB -0.150 29.437 29.700 -0.188 0.000 0.743 91 E HN 0.522 nan 8.360 nan 0.000 0.453 92 N N 0.247 118.881 118.700 -0.109 0.000 2.188 92 N HA -0.115 4.625 4.740 -0.000 0.000 0.184 92 N C 1.636 177.147 175.510 0.002 0.000 1.018 92 N CA 0.764 53.794 53.050 -0.034 0.000 0.858 92 N CB -0.150 38.314 38.487 -0.038 0.000 0.989 92 N HN 0.156 nan 8.380 nan 0.000 0.426 93 M N -0.812 118.774 119.600 -0.024 0.000 2.132 93 M HA -0.129 4.351 4.480 -0.000 0.000 0.263 93 M C 1.205 177.624 176.300 0.198 0.000 1.065 93 M CA 1.252 56.585 55.300 0.055 0.000 1.122 93 M CB -0.438 32.180 32.600 0.030 0.000 1.365 93 M HN 0.142 nan 8.290 nan 0.000 0.411 94 W N 0.585 121.845 121.300 -0.068 0.000 2.358 94 W HA -0.067 4.593 4.660 0.000 0.000 0.303 94 W C 2.665 179.149 176.519 -0.058 0.000 1.208 94 W CA 1.259 58.558 57.345 -0.077 0.000 1.274 94 W CB -1.535 27.875 29.460 -0.082 0.000 1.138 94 W HN 0.271 nan 8.180 nan 0.000 0.515 95 S N -0.021 115.798 115.700 0.198 0.000 2.368 95 S HA -0.174 4.296 4.470 -0.000 0.000 0.225 95 S C 2.015 176.656 174.600 0.069 0.000 1.030 95 S CA 1.759 60.032 58.200 0.121 0.000 0.999 95 S CB -0.614 62.647 63.200 0.101 0.000 0.844 95 S HN 0.150 nan 8.310 nan 0.000 0.459 96 S N 1.064 116.803 115.700 0.063 0.000 2.368 96 S HA -0.066 4.404 4.470 -0.000 0.000 0.225 96 S C 2.027 176.635 174.600 0.013 0.000 1.030 96 S CA 1.058 59.280 58.200 0.037 0.000 0.999 96 S CB -0.405 62.818 63.200 0.038 0.000 0.844 96 S HN 0.323 nan 8.310 nan 0.000 0.459 97 V N 1.968 121.896 119.914 0.024 0.000 2.343 97 V HA -0.197 3.923 4.120 -0.000 0.000 0.247 97 V C 2.641 178.700 176.094 -0.058 0.000 1.051 97 V CA 1.688 63.982 62.300 -0.009 0.000 1.036 97 V CB -1.192 30.615 31.823 -0.026 0.000 0.654 97 V HN 0.539 nan 8.190 nan 0.000 0.451 98 A N -0.012 122.748 122.820 -0.100 0.000 1.902 98 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 98 A C 2.360 179.596 177.584 -0.581 0.000 1.181 98 A CA 1.861 53.739 52.037 -0.265 0.000 0.623 98 A CB -0.504 18.379 19.000 -0.195 0.000 0.818 98 A HN 0.516 nan 8.150 nan 0.000 0.443 99 R N -0.880 119.432 120.500 -0.314 0.000 2.115 99 R HA -0.134 4.206 4.340 -0.000 0.000 0.230 99 R C 2.114 178.344 176.300 -0.116 0.000 1.111 99 R CA 1.491 57.470 56.100 -0.202 0.000 0.976 99 R CB -0.382 29.935 30.300 0.028 0.000 0.870 99 R HN 0.722 nan 8.270 nan 0.000 0.445 100 N N 0.204 118.856 118.700 -0.080 0.000 2.207 100 N HA -0.130 4.610 4.740 -0.000 0.000 0.182 100 N C 1.679 177.172 175.510 -0.029 0.000 1.020 100 N CA 0.994 54.030 53.050 -0.023 0.000 0.858 100 N CB 0.281 38.768 38.487 -0.000 0.000 0.991 100 N HN 0.070 nan 8.380 nan 0.000 0.427 101 Q N 0.091 119.853 119.800 -0.063 0.000 2.339 101 Q HA 0.086 4.426 4.340 -0.000 0.000 0.205 101 Q C 0.506 176.411 176.000 -0.158 0.000 0.925 101 Q CA 0.454 56.228 55.803 -0.048 0.000 0.898 101 Q CB 0.483 29.268 28.738 0.078 0.000 1.013 101 Q HN 0.369 nan 8.270 nan 0.000 0.504 102 K N -0.619 119.610 120.400 -0.285 0.000 3.495 102 K HA -0.203 4.117 4.320 -0.000 0.000 0.288 102 K C 1.308 177.560 176.600 -0.580 0.000 0.908 102 K CA 1.543 57.629 56.287 -0.335 0.000 1.231 102 K CB -1.859 30.554 32.500 -0.145 0.000 1.399 102 K HN 0.317 nan 8.250 nan 0.000 0.465 103 L N -1.568 119.302 121.223 -0.588 0.000 2.591 103 L HA 0.216 4.556 4.340 -0.000 0.000 0.228 103 L C -0.072 176.487 176.870 -0.517 0.000 1.133 103 L CA 0.093 54.576 54.840 -0.595 0.000 0.880 103 L CB -0.122 41.721 42.059 -0.360 0.000 1.033 103 L HN -0.006 nan 8.230 nan 0.000 0.450 104 Y N 0.901 121.130 120.300 -0.118 0.000 2.335 104 Y HA 0.327 4.877 4.550 0.000 0.000 0.339 104 Y C 1.162 177.096 175.900 0.057 0.000 0.987 104 Y CA -0.619 57.449 58.100 -0.054 0.000 1.140 104 Y CB 1.658 40.051 38.460 -0.112 0.000 1.173 104 Y HN -0.092 nan 8.280 nan 0.000 0.486 105 K N 1.360 121.885 120.400 0.208 0.000 2.186 105 K HA 0.092 4.412 4.320 -0.000 0.000 0.202 105 K C -0.237 176.468 176.600 0.174 0.000 1.052 105 K CA 1.023 57.427 56.287 0.196 0.000 0.965 105 K CB 0.415 32.986 32.500 0.118 0.000 0.746 105 K HN 0.761 nan 8.250 nan 0.000 0.457 106 Q N -0.252 119.627 119.800 0.131 0.000 2.462 106 Q HA 0.470 4.810 4.340 -0.000 0.000 0.285 106 Q C -1.385 174.608 176.000 -0.011 0.000 1.035 106 Q CA -0.737 55.114 55.803 0.079 0.000 0.799 106 Q CB 2.783 31.554 28.738 0.055 0.000 1.452 106 Q HN 0.015 nan 8.270 nan 0.000 0.404 107 I N 1.126 121.660 120.570 -0.061 0.000 2.607 107 I HA 0.554 4.724 4.170 -0.000 0.000 0.290 107 I C -0.944 175.093 176.117 -0.133 0.000 1.129 107 I CA -0.563 60.553 61.300 -0.308 0.000 1.042 107 I CB 2.123 39.755 38.000 -0.614 0.000 1.242 107 I HN 0.398 nan 8.210 nan 0.000 0.421 108 R N 4.172 124.585 120.500 -0.144 0.000 2.740 108 R HA 0.528 4.868 4.340 -0.000 0.000 0.273 108 R C -1.756 174.733 176.300 0.316 0.000 0.998 108 R CA -0.834 55.390 56.100 0.206 0.000 0.900 108 R CB 3.142 33.520 30.300 0.131 0.000 1.223 108 R HN 0.432 nan 8.270 nan 0.000 0.466 109 F N 2.672 122.854 119.950 0.387 0.000 2.426 109 F HA 0.468 4.995 4.527 -0.000 0.000 0.348 109 F C -1.343 174.609 175.800 0.253 0.000 1.124 109 F CA -0.855 57.346 58.000 0.336 0.000 1.008 109 F CB 0.834 40.057 39.000 0.370 0.000 1.139 109 F HN 0.202 nan 8.300 nan 0.000 0.452 110 L N 5.499 126.503 121.223 -0.365 0.000 2.322 110 L HA 0.343 4.683 4.340 -0.000 0.000 0.279 110 L C -0.180 176.451 176.870 -0.399 0.000 1.036 110 L CA -0.542 54.182 54.840 -0.194 0.000 0.807 110 L CB 1.207 43.267 42.059 0.002 0.000 1.226 110 L HN 0.676 nan 8.230 nan 0.000 0.433 111 D N -0.851 119.511 120.400 -0.064 0.000 2.447 111 D HA 0.089 4.729 4.640 -0.000 0.000 0.265 111 D C 1.161 177.560 176.300 0.163 0.000 1.250 111 D CA 0.176 54.210 54.000 0.057 0.000 1.046 111 D CB 0.054 40.950 40.800 0.159 0.000 1.095 111 D HN 0.655 nan 8.370 nan 0.000 0.555 112 T N -3.400 111.260 114.554 0.177 0.000 2.977 112 T HA -0.106 4.244 4.350 -0.000 0.000 0.271 112 T C 1.465 176.371 174.700 0.344 0.000 1.105 112 T CA 0.996 63.273 62.100 0.294 0.000 1.116 112 T CB -0.579 68.387 68.868 0.163 0.000 0.878 112 T HN 0.254 nan 8.240 nan 0.000 0.509 113 S N 0.438 116.240 115.700 0.170 0.000 2.593 113 S HA 0.447 4.917 4.470 -0.000 0.000 0.217 113 S C 1.697 176.170 174.600 -0.211 0.000 0.966 113 S CA 0.191 58.430 58.200 0.065 0.000 0.914 113 S CB -0.143 63.063 63.200 0.010 0.000 0.776 113 S HN 0.990 nan 8.310 nan 0.000 0.523 114 G N 1.600 110.188 108.800 -0.353 0.000 2.141 114 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.242 114 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.242 114 G C 0.098 174.690 174.900 -0.513 0.000 0.982 114 G CA 0.204 44.651 45.100 -1.088 0.000 0.662 114 G HN 0.454 nan 8.290 nan 0.000 0.527 115 T N 1.241 115.660 114.554 -0.226 0.000 2.845 115 T HA 0.465 4.815 4.350 -0.000 0.000 0.288 115 T C 0.354 175.031 174.700 -0.037 0.000 0.980 115 T CA -0.293 61.736 62.100 -0.118 0.000 1.071 115 T CB 1.396 70.235 68.868 -0.048 0.000 0.941 115 T HN 0.372 nan 8.240 nan 0.000 0.487 116 E N 2.246 122.440 120.200 -0.009 0.000 2.344 116 E HA 0.095 4.445 4.350 -0.000 0.000 0.270 116 E C 0.593 177.264 176.600 0.118 0.000 1.021 116 E CA -0.348 56.091 56.400 0.065 0.000 0.887 116 E CB 0.660 30.400 29.700 0.068 0.000 0.997 116 E HN 0.373 nan 8.360 nan 0.000 0.429 117 K N 1.171 121.696 120.400 0.209 0.000 2.387 117 K HA 0.178 4.498 4.320 -0.000 0.000 0.197 117 K C 0.036 176.748 176.600 0.187 0.000 1.127 117 K CA 0.339 56.778 56.287 0.254 0.000 0.950 117 K CB 0.909 33.672 32.500 0.439 0.000 1.017 117 K HN 0.214 nan 8.250 nan 0.000 0.519 118 V N 2.080 122.120 119.914 0.209 0.000 2.531 118 V HA 0.463 4.583 4.120 -0.000 0.000 0.301 118 V C -0.797 175.438 176.094 0.234 0.000 1.034 118 V CA -0.974 61.373 62.300 0.080 0.000 0.865 118 V CB 2.284 34.020 31.823 -0.146 0.000 0.995 118 V HN 0.123 nan 8.190 nan 0.000 0.424 119 R N 4.569 125.170 120.500 0.169 0.000 2.510 119 R HA 0.623 4.963 4.340 -0.000 0.000 0.294 119 R C -1.929 174.477 176.300 0.176 0.000 1.056 119 R CA -0.538 55.679 56.100 0.195 0.000 0.918 119 R CB 1.275 31.652 30.300 0.127 0.000 1.187 119 R HN 0.580 nan 8.270 nan 0.000 0.437 120 I N 3.835 124.546 120.570 0.235 0.000 2.441 120 I HA 0.429 4.599 4.170 -0.000 0.000 0.295 120 I C -0.248 175.963 176.117 0.158 0.000 0.994 120 I CA -0.794 60.623 61.300 0.195 0.000 1.144 120 I CB 1.816 39.982 38.000 0.277 0.000 1.314 120 I HN 0.602 nan 8.210 nan 0.000 0.445 121 K N 5.223 125.710 120.400 0.144 0.000 2.318 121 K HA 0.533 4.853 4.320 -0.000 0.000 0.249 121 K C -1.511 175.208 176.600 0.199 0.000 0.942 121 K CA -0.779 55.595 56.287 0.145 0.000 0.808 121 K CB 2.835 35.394 32.500 0.098 0.000 1.189 121 K HN 0.423 nan 8.250 nan 0.000 0.428 122 Y N 0.953 121.290 120.300 0.062 0.000 2.457 122 Y HA 0.322 4.872 4.550 -0.000 0.000 0.343 122 Y C -1.755 174.183 175.900 0.063 0.000 0.994 122 Y CA -1.126 57.011 58.100 0.061 0.000 1.031 122 Y CB 1.950 40.452 38.460 0.070 0.000 1.246 122 Y HN 0.681 nan 8.280 nan 0.000 0.449 123 D N 4.829 124.836 120.400 -0.655 0.000 2.425 123 D HA 0.142 4.782 4.640 -0.000 0.000 0.240 123 D C 0.159 175.975 176.300 -0.806 0.000 1.080 123 D CA -0.477 53.220 54.000 -0.505 0.000 0.836 123 D CB 0.647 41.298 40.800 -0.249 0.000 1.125 123 D HN 0.462 nan 8.370 nan 0.000 0.525 124 F N 4.248 123.795 119.950 -0.671 0.000 2.171 124 F HA 0.002 4.529 4.527 0.000 0.000 0.300 124 F C 1.655 177.355 175.800 -0.167 0.000 1.090 124 F CA 1.382 59.142 58.000 -0.401 0.000 1.293 124 F CB 0.103 39.054 39.000 -0.082 0.000 1.013 124 F HN 0.334 nan 8.300 nan 0.000 0.486 125 K N -0.483 119.758 120.400 -0.266 0.000 2.057 125 K HA -0.151 4.169 4.320 -0.000 0.000 0.207 125 K C 2.015 178.437 176.600 -0.296 0.000 1.049 125 K CA 2.099 58.224 56.287 -0.271 0.000 0.931 125 K CB -0.467 31.994 32.500 -0.064 0.000 0.714 125 K HN 0.467 nan 8.250 nan 0.000 0.440 126 T N -3.060 111.347 114.554 -0.244 0.000 3.051 126 T HA 0.085 4.435 4.350 -0.000 0.000 0.255 126 T C 0.963 175.558 174.700 -0.175 0.000 1.085 126 T CA 0.433 62.427 62.100 -0.176 0.000 1.109 126 T CB 0.211 69.005 68.868 -0.122 0.000 0.921 126 T HN 0.052 nan 8.240 nan 0.000 0.488 127 S N 0.368 115.912 115.700 -0.260 0.000 3.361 127 S HA -0.095 4.375 4.470 -0.000 0.000 0.288 127 S C 0.121 174.745 174.600 0.040 0.000 1.269 127 S CA 0.292 58.439 58.200 -0.088 0.000 0.976 127 S CB -1.710 61.489 63.200 -0.002 0.000 1.162 127 S HN 0.625 nan 8.310 nan 0.000 0.643 128 I N 1.725 122.248 120.570 -0.078 0.000 2.395 128 I HA 0.597 4.767 4.170 -0.000 0.000 0.289 128 I C 0.656 176.839 176.117 0.111 0.000 1.023 128 I CA 0.049 61.363 61.300 0.023 0.000 1.350 128 I CB 0.919 38.909 38.000 -0.016 0.000 1.409 128 I HN 0.354 nan 8.210 nan 0.000 0.507 129 A N 4.607 127.554 122.820 0.213 0.000 2.374 129 A HA 0.976 5.296 4.320 -0.000 0.000 0.317 129 A C -0.042 177.626 177.584 0.140 0.000 1.094 129 A CA -0.253 51.931 52.037 0.244 0.000 0.765 129 A CB 1.994 21.176 19.000 0.302 0.000 1.268 129 A HN 0.907 nan 8.150 nan 0.000 0.438 130 G N 0.421 109.295 108.800 0.124 0.000 2.349 130 G HA2 0.641 4.601 3.960 -0.000 0.000 0.294 130 G HA3 0.641 4.601 3.960 -0.000 0.000 0.294 130 G C -3.525 171.424 174.900 0.082 0.000 1.380 130 G CA -0.643 44.508 45.100 0.086 0.000 0.811 130 G HN 0.594 nan 8.290 nan 0.000 0.519 131 P HA 0.473 nan 4.420 nan 0.000 0.281 131 P C -0.495 176.833 177.300 0.046 0.000 1.249 131 P CA -0.191 62.938 63.100 0.049 0.000 0.810 131 P CB 1.997 33.703 31.700 0.011 0.000 1.008 132 S N 0.813 116.544 115.700 0.052 0.000 2.532 132 S HA 0.414 4.884 4.470 -0.000 0.000 0.301 132 S C 0.761 175.384 174.600 0.038 0.000 1.083 132 S CA -0.807 57.420 58.200 0.045 0.000 1.025 132 S CB 0.414 63.646 63.200 0.054 0.000 1.056 132 S HN 0.328 nan 8.310 nan 0.000 0.494 133 L N 3.507 124.749 121.223 0.032 0.000 2.628 133 L HA 0.413 4.753 4.340 -0.000 0.000 0.229 133 L C -0.205 176.684 176.870 0.031 0.000 1.137 133 L CA 0.173 55.030 54.840 0.029 0.000 0.909 133 L CB 0.007 42.080 42.059 0.023 0.000 1.137 133 L HN 0.570 nan 8.230 nan 0.000 0.470 134 I N 1.839 122.430 120.570 0.035 0.000 2.269 134 I HA 0.164 4.334 4.170 -0.000 0.000 0.293 134 I C -0.586 175.554 176.117 0.038 0.000 1.106 134 I CA 0.124 61.444 61.300 0.033 0.000 1.248 134 I CB 0.365 38.384 38.000 0.032 0.000 1.444 134 I HN 0.031 nan 8.210 nan 0.000 0.497 135 L N 7.000 128.243 121.223 0.034 0.000 2.356 135 L HA 0.604 4.944 4.340 -0.000 0.000 0.277 135 L C -0.190 176.692 176.870 0.020 0.000 0.996 135 L CA -0.783 54.080 54.840 0.038 0.000 0.822 135 L CB 1.523 43.610 42.059 0.047 0.000 1.256 135 L HN 0.495 nan 8.230 nan 0.000 0.413 136 R N 0.817 121.323 120.500 0.011 0.000 2.854 136 R HA 0.334 4.674 4.340 -0.000 0.000 0.271 136 R C -1.122 175.148 176.300 -0.050 0.000 0.996 136 R CA -1.013 55.079 56.100 -0.013 0.000 0.961 136 R CB 2.049 32.344 30.300 -0.008 0.000 1.182 136 R HN 0.466 nan 8.270 nan 0.000 0.479 137 D N 1.733 122.088 120.400 -0.075 0.000 2.336 137 D HA 0.060 4.700 4.640 -0.000 0.000 0.249 137 D C -0.012 176.176 176.300 -0.186 0.000 1.213 137 D CA 0.091 54.008 54.000 -0.138 0.000 0.870 137 D CB 0.768 41.499 40.800 -0.115 0.000 1.076 137 D HN 0.113 nan 8.370 nan 0.000 0.483 138 K N 1.927 122.153 120.400 -0.290 0.000 2.397 138 K HA 0.026 4.346 4.320 -0.000 0.000 0.202 138 K C 1.526 177.808 176.600 -0.530 0.000 1.022 138 K CA 0.043 56.125 56.287 -0.342 0.000 1.141 138 K CB 0.238 32.570 32.500 -0.279 0.000 0.857 138 K HN 0.444 nan 8.250 nan 0.000 0.514 139 S N 0.087 115.452 115.700 -0.558 0.000 2.442 139 S HA -0.103 4.367 4.470 -0.000 0.000 0.236 139 S C 1.967 176.447 174.600 -0.200 0.000 1.007 139 S CA 1.003 58.861 58.200 -0.570 0.000 0.965 139 S CB -0.078 62.897 63.200 -0.376 0.000 0.773 139 S HN 0.235 nan 8.310 nan 0.000 0.504 140 A N 1.367 124.072 122.820 -0.193 0.000 2.169 140 A HA 0.234 4.554 4.320 -0.000 0.000 0.212 140 A C 1.102 178.591 177.584 -0.158 0.000 1.153 140 A CA -0.163 51.798 52.037 -0.126 0.000 0.756 140 A CB -0.143 18.798 19.000 -0.098 0.000 0.813 140 A HN 0.322 nan 8.150 nan 0.000 0.471 141 R N 0.969 121.306 120.500 -0.272 0.000 2.389 141 R HA 0.137 4.477 4.340 -0.000 0.000 0.295 141 R C 0.407 176.457 176.300 -0.416 0.000 1.075 141 R CA -0.279 55.592 56.100 -0.381 0.000 1.005 141 R CB 0.393 30.247 30.300 -0.742 0.000 0.987 141 R HN 0.323 nan 8.270 nan 0.000 0.452 142 E N 2.465 122.456 120.200 -0.347 0.000 2.171 142 E HA -0.228 4.122 4.350 -0.000 0.000 0.197 142 E C 1.732 177.758 176.600 -0.956 0.000 0.997 142 E CA 1.706 57.789 56.400 -0.528 0.000 0.810 142 E CB -0.305 29.179 29.700 -0.360 0.000 0.738 142 E HN 0.692 nan 8.360 nan 0.000 0.467 143 Y N -0.804 118.916 120.300 -0.967 0.000 2.224 143 Y HA -0.152 4.398 4.550 0.000 0.000 0.289 143 Y C 2.224 177.879 175.900 -0.409 0.000 1.146 143 Y CA 0.932 58.473 58.100 -0.932 0.000 1.182 143 Y CB -1.070 37.109 38.460 -0.469 0.000 0.983 143 Y HN -0.002 nan 8.280 nan 0.000 0.524 144 F N 1.906 121.432 119.950 -0.706 0.000 2.146 144 F HA -0.012 4.515 4.527 0.000 0.000 0.298 144 F C 2.042 177.573 175.800 -0.448 0.000 1.096 144 F CA 1.551 59.223 58.000 -0.547 0.000 1.275 144 F CB -0.341 38.293 39.000 -0.610 0.000 1.008 144 F HN -0.080 nan 8.300 nan 0.000 0.480 145 K N -1.014 119.105 120.400 -0.468 0.000 2.097 145 K HA -0.234 4.086 4.320 -0.000 0.000 0.206 145 K C 2.016 178.381 176.600 -0.392 0.000 1.049 145 K CA 1.689 57.713 56.287 -0.438 0.000 0.933 145 K CB -0.677 31.684 32.500 -0.232 0.000 0.717 145 K HN 0.394 nan 8.250 nan 0.000 0.442 146 Y N 1.574 121.592 120.300 -0.470 0.000 2.181 146 Y HA -0.223 4.327 4.550 -0.000 0.000 0.288 146 Y C 2.221 177.964 175.900 -0.262 0.000 1.146 146 Y CA 1.285 59.213 58.100 -0.287 0.000 1.164 146 Y CB -0.386 37.937 38.460 -0.229 0.000 0.982 146 Y HN 0.032 nan 8.280 nan 0.000 0.515 147 A N 0.252 122.811 122.820 -0.435 0.000 1.940 147 A HA -0.268 4.052 4.320 -0.000 0.000 0.219 147 A C 2.098 179.357 177.584 -0.542 0.000 1.176 147 A CA 1.958 53.697 52.037 -0.496 0.000 0.631 147 A CB -0.779 17.881 19.000 -0.567 0.000 0.814 147 A HN 0.682 nan 8.150 nan 0.000 0.446 148 Q N -0.008 119.336 119.800 -0.760 0.000 2.234 148 Q HA -0.147 4.193 4.340 -0.000 0.000 0.206 148 Q C 2.227 178.086 176.000 -0.234 0.000 0.980 148 Q CA 1.694 57.224 55.803 -0.455 0.000 0.869 148 Q CB -0.265 28.142 28.738 -0.551 0.000 0.912 148 Q HN 0.856 nan 8.270 nan 0.000 0.436 149 S N -0.450 115.062 115.700 -0.314 0.000 2.562 149 S HA 0.072 4.542 4.470 -0.000 0.000 0.221 149 S C 0.819 175.285 174.600 -0.223 0.000 0.975 149 S CA -0.224 57.835 58.200 -0.236 0.000 0.918 149 S CB -0.106 62.955 63.200 -0.232 0.000 0.772 149 S HN 0.128 nan 8.310 nan 0.000 0.531 150 L N 2.112 123.183 121.223 -0.253 0.000 2.453 150 L HA 0.355 4.695 4.340 -0.000 0.000 0.261 150 L C 0.228 177.060 176.870 -0.064 0.000 1.179 150 L CA -0.744 53.995 54.840 -0.167 0.000 0.813 150 L CB 0.218 42.184 42.059 -0.154 0.000 1.110 150 L HN 0.150 nan 8.230 nan 0.000 0.466 151 D N 0.631 121.008 120.400 -0.038 0.000 2.360 151 D HA 0.058 4.698 4.640 -0.000 0.000 0.242 151 D C -0.105 176.193 176.300 -0.003 0.000 1.184 151 D CA -0.213 53.778 54.000 -0.015 0.000 0.930 151 D CB 0.367 41.165 40.800 -0.003 0.000 1.161 151 D HN 0.327 nan 8.370 nan 0.000 0.447 152 N N 1.533 120.230 118.700 -0.005 0.000 2.412 152 N HA -0.055 4.685 4.740 -0.000 0.000 0.258 152 N C 0.451 175.972 175.510 0.019 0.000 1.236 152 N CA 0.513 53.560 53.050 -0.006 0.000 0.882 152 N CB 0.356 38.840 38.487 -0.005 0.000 1.066 152 N HN 0.341 nan 8.380 nan 0.000 0.465 153 E N -1.457 118.753 120.200 0.016 0.000 3.673 153 E HA -0.279 4.071 4.350 -0.000 0.000 0.309 153 E C -0.231 176.405 176.600 0.060 0.000 0.819 153 E CA 0.880 57.302 56.400 0.037 0.000 1.111 153 E CB -1.266 28.485 29.700 0.086 0.000 1.561 153 E HN 0.745 nan 8.360 nan 0.000 0.450 154 Q N 0.383 120.208 119.800 0.042 0.000 2.327 154 Q HA 0.421 4.761 4.340 -0.000 0.000 0.254 154 Q C -0.377 175.653 176.000 0.050 0.000 0.952 154 Q CA -0.131 55.698 55.803 0.044 0.000 0.884 154 Q CB 0.599 29.351 28.738 0.023 0.000 1.224 154 Q HN 0.300 nan 8.270 nan 0.000 0.422 155 I N 2.768 123.371 120.570 0.056 0.000 2.362 155 I HA 0.325 4.495 4.170 -0.000 0.000 0.289 155 I C -0.177 175.980 176.117 0.066 0.000 0.994 155 I CA -0.186 61.148 61.300 0.057 0.000 1.158 155 I CB 1.789 39.820 38.000 0.051 0.000 1.315 155 I HN 0.570 nan 8.210 nan 0.000 0.451 156 S N 4.246 120.002 115.700 0.093 0.000 2.819 156 S HA 0.954 5.424 4.470 -0.000 0.000 0.299 156 S C -1.605 173.101 174.600 0.177 0.000 1.192 156 S CA -0.373 57.913 58.200 0.144 0.000 0.847 156 S CB 1.944 65.274 63.200 0.218 0.000 1.224 156 S HN 0.710 nan 8.310 nan 0.000 0.537 157 A N 0.256 123.210 122.820 0.224 0.000 2.572 157 A HA 0.577 4.897 4.320 -0.000 0.000 0.295 157 A C -0.159 177.510 177.584 0.142 0.000 1.072 157 A CA -0.585 51.558 52.037 0.177 0.000 0.691 157 A CB 0.388 19.391 19.000 0.004 0.000 1.291 157 A HN 1.033 nan 8.150 nan 0.000 0.404 158 W N 2.134 123.359 121.300 -0.126 0.000 2.444 158 W HA 0.376 5.036 4.660 0.000 0.000 0.308 158 W C 0.445 176.805 176.519 -0.266 0.000 1.183 158 W CA 1.499 58.641 57.345 -0.338 0.000 1.340 158 W CB 0.157 29.575 29.460 -0.070 0.000 1.138 158 W HN 1.445 nan 8.180 nan 0.000 0.510 159 G N 0.274 108.727 108.800 -0.578 0.000 2.329 159 G HA2 0.102 4.062 3.960 -0.000 0.000 0.308 159 G HA3 0.102 4.062 3.960 -0.000 0.000 0.308 159 G C -1.502 173.193 174.900 -0.341 0.000 1.587 159 G CA -0.924 43.837 45.100 -0.566 0.000 0.978 159 G HN 0.092 nan 8.290 nan 0.000 0.685 160 I N 1.096 121.572 120.570 -0.157 0.000 2.598 160 I HA 0.337 4.507 4.170 -0.000 0.000 0.284 160 I C 0.625 176.728 176.117 -0.023 0.000 1.140 160 I CA 0.657 61.936 61.300 -0.034 0.000 1.420 160 I CB 1.093 39.115 38.000 0.037 0.000 1.387 160 I HN 0.664 nan 8.210 nan 0.000 0.553 161 E N 6.693 126.906 120.200 0.022 0.000 2.366 161 E HA 0.438 4.788 4.350 -0.000 0.000 0.278 161 E C -1.368 175.223 176.600 -0.015 0.000 0.923 161 E CA -0.814 55.609 56.400 0.039 0.000 0.761 161 E CB 1.678 31.492 29.700 0.190 0.000 1.231 161 E HN 0.440 nan 8.360 nan 0.000 0.443 162 L N 2.759 123.928 121.223 -0.091 0.000 2.461 162 L HA 0.186 4.526 4.340 -0.000 0.000 0.272 162 L C 0.566 177.390 176.870 -0.077 0.000 1.197 162 L CA 0.108 54.848 54.840 -0.166 0.000 0.836 162 L CB 0.432 42.321 42.059 -0.284 0.000 1.105 162 L HN 0.603 nan 8.230 nan 0.000 0.477 163 E N 2.643 122.794 120.200 -0.082 0.000 2.398 163 E HA 0.252 4.602 4.350 -0.000 0.000 0.263 163 E C -0.608 175.970 176.600 -0.036 0.000 1.046 163 E CA -0.031 56.350 56.400 -0.032 0.000 0.908 163 E CB 0.848 30.531 29.700 -0.028 0.000 0.963 163 E HN 0.424 nan 8.360 nan 0.000 0.431 164 R N 1.215 121.726 120.500 0.018 0.000 2.808 164 R HA 0.355 4.695 4.340 -0.000 0.000 0.272 164 R C -1.355 174.966 176.300 0.035 0.000 0.995 164 R CA -0.877 55.232 56.100 0.016 0.000 0.917 164 R CB 1.630 31.948 30.300 0.030 0.000 1.217 164 R HN 0.380 nan 8.270 nan 0.000 0.471 165 D N 1.139 121.556 120.400 0.029 0.000 2.757 165 D HA 0.211 4.851 4.640 -0.000 0.000 0.249 165 D C -0.789 175.526 176.300 0.024 0.000 1.168 165 D CA -0.380 53.639 54.000 0.031 0.000 0.870 165 D CB 0.829 41.650 40.800 0.035 0.000 1.411 165 D HN 0.318 nan 8.370 nan 0.000 0.525 166 K N 2.922 123.330 120.400 0.014 0.000 3.035 166 K HA -0.168 4.152 4.320 -0.000 0.000 0.262 166 K C 0.944 177.548 176.600 0.007 0.000 1.024 166 K CA 1.009 57.298 56.287 0.005 0.000 0.748 166 K CB -1.957 30.549 32.500 0.009 0.000 1.247 166 K HN 1.029 nan 8.250 nan 0.000 0.482 167 G N -0.552 108.252 108.800 0.006 0.000 2.220 167 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.269 167 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.269 167 G C -0.051 174.861 174.900 0.020 0.000 0.977 167 G CA 0.876 45.981 45.100 0.009 0.000 0.634 167 G HN 0.524 nan 8.290 nan 0.000 0.539 168 E N 0.134 120.351 120.200 0.029 0.000 2.249 168 E HA 0.555 4.905 4.350 -0.000 0.000 0.280 168 E C 0.617 177.237 176.600 0.033 0.000 1.016 168 E CA -0.826 55.601 56.400 0.046 0.000 0.830 168 E CB 1.339 31.078 29.700 0.066 0.000 1.081 168 E HN 0.308 nan 8.360 nan 0.000 0.395 169 L N 2.468 123.706 121.223 0.025 0.000 2.490 169 L HA 0.006 4.346 4.340 -0.000 0.000 0.274 169 L C -0.074 176.721 176.870 -0.124 0.000 1.201 169 L CA -0.208 54.565 54.840 -0.112 0.000 0.869 169 L CB 0.276 42.175 42.059 -0.267 0.000 1.123 169 L HN 0.292 nan 8.230 nan 0.000 0.484 170 V N 4.128 123.938 119.914 -0.173 0.000 2.530 170 V HA 0.141 4.261 4.120 -0.000 0.000 0.282 170 V C -0.387 175.552 176.094 -0.259 0.000 1.048 170 V CA -0.083 62.161 62.300 -0.092 0.000 0.997 170 V CB 0.639 32.431 31.823 -0.052 0.000 0.987 170 V HN 0.376 nan 8.190 nan 0.000 0.477 171 Y N 3.653 123.963 120.300 0.018 0.000 2.485 171 Y HA 0.568 5.118 4.550 0.000 0.000 0.345 171 Y C -1.536 174.382 175.900 0.029 0.000 0.998 171 Y CA -2.312 55.803 58.100 0.024 0.000 1.059 171 Y CB 0.981 39.456 38.460 0.025 0.000 1.234 171 Y HN 0.538 nan 8.280 nan 0.000 0.461 172 P HA 0.153 nan 4.420 nan 0.000 0.269 172 P C -0.797 176.518 177.300 0.026 0.000 1.209 172 P CA -0.374 62.827 63.100 0.168 0.000 0.776 172 P CB 0.549 32.327 31.700 0.129 0.000 0.876 173 L N 1.154 122.355 121.223 -0.036 0.000 2.525 173 L HA 0.083 4.423 4.340 -0.000 0.000 0.278 173 L C 0.784 177.597 176.870 -0.096 0.000 1.218 173 L CA 0.573 55.293 54.840 -0.199 0.000 0.878 173 L CB 0.097 42.048 42.059 -0.181 0.000 1.127 173 L HN 0.401 nan 8.230 nan 0.000 0.492 174 S N 4.926 120.531 115.700 -0.158 0.000 2.539 174 S HA 0.426 4.896 4.470 -0.000 0.000 0.235 174 S C -2.490 172.057 174.600 -0.088 0.000 1.326 174 S CA -1.357 56.804 58.200 -0.064 0.000 1.183 174 S CB 0.885 64.067 63.200 -0.031 0.000 1.073 174 S HN 0.304 nan 8.310 nan 0.000 0.480 175 P HA 0.387 nan 4.420 nan 0.000 0.281 175 P C -0.855 176.463 177.300 0.030 0.000 1.252 175 P CA -0.309 62.763 63.100 -0.047 0.000 0.778 175 P CB 1.319 33.051 31.700 0.053 0.000 0.895 176 S N 2.068 117.779 115.700 0.019 0.000 2.549 176 S HA 0.472 4.942 4.470 -0.000 0.000 0.280 176 S C -0.864 173.756 174.600 0.034 0.000 1.109 176 S CA -0.562 57.658 58.200 0.034 0.000 0.905 176 S CB 1.273 64.473 63.200 0.000 0.000 1.081 176 S HN 0.400 nan 8.310 nan 0.000 0.477 177 L N 3.474 124.724 121.223 0.044 0.000 2.262 177 L HA 0.548 4.888 4.340 -0.000 0.000 0.288 177 L C -0.506 176.360 176.870 -0.006 0.000 1.035 177 L CA -0.108 54.739 54.840 0.012 0.000 0.820 177 L CB 0.329 42.383 42.059 -0.009 0.000 1.204 177 L HN 0.556 nan 8.230 nan 0.000 0.424 178 R N 5.956 126.451 120.500 -0.009 0.000 2.202 178 R HA 0.468 4.808 4.340 -0.000 0.000 0.334 178 R C -0.639 175.666 176.300 0.008 0.000 1.036 178 R CA -0.695 55.373 56.100 -0.053 0.000 0.878 178 R CB 0.739 30.906 30.300 -0.222 0.000 1.067 178 R HN 0.507 nan 8.270 nan 0.000 0.457 179 I N 5.132 125.703 120.570 0.003 0.000 2.474 179 I HA 0.200 4.370 4.170 -0.000 0.000 0.287 179 I C 0.169 176.306 176.117 0.033 0.000 1.048 179 I CA -0.304 61.008 61.300 0.021 0.000 1.383 179 I CB 0.548 38.556 38.000 0.013 0.000 1.412 179 I HN 0.497 nan 8.210 nan 0.000 0.531 180 L N 7.040 128.312 121.223 0.081 0.000 2.385 180 L HA 0.629 4.968 4.340 -0.000 0.000 0.273 180 L C -0.340 176.590 176.870 0.101 0.000 0.990 180 L CA -0.372 54.532 54.840 0.107 0.000 0.821 180 L CB 2.206 44.358 42.059 0.154 0.000 1.279 180 L HN 0.533 nan 8.230 nan 0.000 0.412 181 M N 4.993 124.665 119.600 0.120 0.000 2.150 181 M HA 0.413 4.893 4.480 -0.000 0.000 0.255 181 M C -2.800 173.569 176.300 0.114 0.000 0.963 181 M CA -1.301 54.055 55.300 0.093 0.000 1.033 181 M CB 2.450 35.077 32.600 0.044 0.000 2.007 181 M HN 0.159 nan 8.290 nan 0.000 0.462 182 P HA 0.193 nan 4.420 nan 0.000 0.268 182 P C -1.123 176.128 177.300 -0.083 0.000 1.205 182 P CA -0.181 62.859 63.100 -0.099 0.000 0.771 182 P CB 0.472 32.121 31.700 -0.085 0.000 0.858 183 I N 1.988 122.497 120.570 -0.100 0.000 2.433 183 I HA 0.342 4.512 4.170 -0.000 0.000 0.292 183 I C 0.508 176.641 176.117 0.027 0.000 1.001 183 I CA -0.474 60.846 61.300 0.033 0.000 1.119 183 I CB 1.407 39.539 38.000 0.219 0.000 1.289 183 I HN 0.369 nan 8.210 nan 0.000 0.438 184 S N 5.459 121.186 115.700 0.045 0.000 2.599 184 S HA 0.865 5.335 4.470 -0.000 0.000 0.294 184 S C -0.900 173.721 174.600 0.035 0.000 1.094 184 S CA -0.664 57.550 58.200 0.024 0.000 0.931 184 S CB 2.501 65.699 63.200 -0.003 0.000 1.093 184 S HN 0.240 nan 8.310 nan 0.000 0.488 185 V N 2.480 122.385 119.914 -0.014 0.000 2.525 185 V HA 0.519 4.639 4.120 -0.000 0.000 0.299 185 V C 0.083 176.132 176.094 -0.074 0.000 1.034 185 V CA -0.613 61.634 62.300 -0.087 0.000 0.863 185 V CB 0.999 32.768 31.823 -0.089 0.000 0.999 185 V HN 1.112 nan 8.190 nan 0.000 0.423 186 N N 3.878 122.525 118.700 -0.089 0.000 2.721 186 N HA -0.198 4.542 4.740 -0.000 0.000 0.249 186 N C 0.462 175.950 175.510 -0.035 0.000 1.072 186 N CA 1.297 54.312 53.050 -0.059 0.000 0.710 186 N CB -0.827 37.626 38.487 -0.058 0.000 0.993 186 N HN 0.934 nan 8.380 nan 0.000 0.547 187 D N -3.260 117.124 120.400 -0.026 0.000 3.079 187 D HA -0.177 4.463 4.640 -0.000 0.000 0.214 187 D C -0.658 175.632 176.300 -0.016 0.000 1.145 187 D CA 1.283 55.275 54.000 -0.014 0.000 0.958 187 D CB -1.339 39.455 40.800 -0.010 0.000 1.117 187 D HN 0.277 nan 8.370 nan 0.000 0.416 188 V N 1.109 121.012 119.914 -0.020 0.000 2.347 188 V HA 0.241 4.361 4.120 -0.000 0.000 0.280 188 V C 0.907 176.990 176.094 -0.019 0.000 1.021 188 V CA -0.780 61.510 62.300 -0.018 0.000 0.847 188 V CB 1.813 33.626 31.823 -0.016 0.000 0.990 188 V HN 0.048 nan 8.190 nan 0.000 0.444 189 R N 3.650 124.132 120.500 -0.031 0.000 2.522 189 R HA 0.100 4.440 4.340 -0.000 0.000 0.284 189 R C 0.658 176.934 176.300 -0.041 0.000 1.032 189 R CA 0.135 56.196 56.100 -0.065 0.000 1.049 189 R CB 0.566 30.800 30.300 -0.110 0.000 0.956 189 R HN 0.686 nan 8.270 nan 0.000 0.422 190 Q N 2.268 122.062 119.800 -0.011 0.000 2.350 190 Q HA 0.254 4.594 4.340 -0.000 0.000 0.225 190 Q C 0.546 176.637 176.000 0.153 0.000 0.878 190 Q CA 0.692 56.552 55.803 0.096 0.000 0.935 190 Q CB 1.780 30.616 28.738 0.164 0.000 1.099 190 Q HN 0.921 nan 8.270 nan 0.000 0.527 191 G N -0.250 108.481 108.800 -0.115 0.000 2.368 191 G HA2 0.261 4.221 3.960 -0.000 0.000 0.269 191 G HA3 0.261 4.221 3.960 -0.000 0.000 0.269 191 G C -2.062 172.315 174.900 -0.872 0.000 1.291 191 G CA -0.902 43.938 45.100 -0.433 0.000 0.903 191 G HN -0.004 nan 8.290 nan 0.000 0.483 192 Y N -0.844 119.146 120.300 -0.517 0.000 2.421 192 Y HA 0.648 5.197 4.550 -0.000 0.000 0.339 192 Y C -0.095 175.682 175.900 -0.205 0.000 0.996 192 Y CA -0.730 57.243 58.100 -0.212 0.000 1.046 192 Y CB 2.265 40.677 38.460 -0.079 0.000 1.226 192 Y HN 0.609 nan 8.280 nan 0.000 0.445 193 L N 4.082 125.395 121.223 0.149 0.000 2.292 193 L HA 0.784 5.124 4.340 -0.000 0.000 0.284 193 L C -1.172 175.726 176.870 0.046 0.000 1.065 193 L CA -0.340 54.581 54.840 0.134 0.000 0.806 193 L CB 0.821 42.940 42.059 0.100 0.000 1.175 193 L HN 0.454 nan 8.230 nan 0.000 0.431 194 V N 6.349 126.249 119.914 -0.023 0.000 2.577 194 V HA 0.503 4.623 4.120 -0.000 0.000 0.303 194 V C -0.704 175.304 176.094 -0.143 0.000 1.042 194 V CA -0.494 61.783 62.300 -0.038 0.000 0.872 194 V CB 1.761 33.593 31.823 0.015 0.000 0.998 194 V HN 0.583 nan 8.190 nan 0.000 0.423 195 L N 4.202 125.344 121.223 -0.135 0.000 2.356 195 L HA 0.559 4.899 4.340 -0.000 0.000 0.277 195 L C -0.269 176.598 176.870 -0.006 0.000 0.996 195 L CA -0.387 54.355 54.840 -0.163 0.000 0.822 195 L CB 1.757 43.643 42.059 -0.289 0.000 1.256 195 L HN 0.461 nan 8.230 nan 0.000 0.413 196 N N 1.879 120.598 118.700 0.033 0.000 2.469 196 N HA 0.310 5.050 4.740 -0.000 0.000 0.239 196 N C -0.692 174.900 175.510 0.136 0.000 1.053 196 N CA -0.220 52.855 53.050 0.042 0.000 0.937 196 N CB 1.312 39.806 38.487 0.010 0.000 1.163 196 N HN 0.245 nan 8.380 nan 0.000 0.509 197 V N 1.993 121.976 119.914 0.115 0.000 2.470 197 V HA 0.003 4.123 4.120 -0.000 0.000 0.276 197 V C 0.412 176.551 176.094 0.074 0.000 1.040 197 V CA -0.405 61.933 62.300 0.063 0.000 1.008 197 V CB 0.800 32.652 31.823 0.048 0.000 0.990 197 V HN 0.546 nan 8.190 nan 0.000 0.477 198 D N 5.178 125.615 120.400 0.061 0.000 2.352 198 D HA 0.114 4.754 4.640 -0.000 0.000 0.245 198 D C 0.922 177.318 176.300 0.161 0.000 1.224 198 D CA -0.285 53.778 54.000 0.106 0.000 0.879 198 D CB 0.860 41.716 40.800 0.092 0.000 1.057 198 D HN 0.276 nan 8.370 nan 0.000 0.491 199 I N 3.234 123.899 120.570 0.159 0.000 2.353 199 I HA -0.144 4.026 4.170 -0.000 0.000 0.248 199 I C 2.082 178.298 176.117 0.165 0.000 1.119 199 I CA 0.709 62.121 61.300 0.188 0.000 1.417 199 I CB -0.750 37.366 38.000 0.193 0.000 1.078 199 I HN 0.597 nan 8.210 nan 0.000 0.421 200 E N 0.613 120.907 120.200 0.158 0.000 2.085 200 E HA -0.308 4.042 4.350 -0.000 0.000 0.194 200 E C 2.404 179.065 176.600 0.102 0.000 0.994 200 E CA 1.547 58.029 56.400 0.138 0.000 0.801 200 E CB -0.319 29.467 29.700 0.143 0.000 0.743 200 E HN 0.466 nan 8.360 nan 0.000 0.453 201 Y N 0.486 120.774 120.300 -0.020 0.000 2.114 201 Y HA -0.213 4.337 4.550 0.000 0.000 0.284 201 Y C 2.049 177.878 175.900 -0.118 0.000 1.143 201 Y CA 1.484 59.508 58.100 -0.128 0.000 1.135 201 Y CB -0.397 37.946 38.460 -0.196 0.000 0.980 201 Y HN 0.133 nan 8.280 nan 0.000 0.499 202 L N -0.161 121.057 121.223 -0.009 0.000 2.046 202 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 202 L C 2.519 179.294 176.870 -0.158 0.000 1.077 202 L CA 2.054 56.811 54.840 -0.138 0.000 0.747 202 L CB -1.187 40.894 42.059 0.035 0.000 0.896 202 L HN 0.235 nan 8.230 nan 0.000 0.432 203 S N -0.893 114.798 115.700 -0.016 0.000 2.370 203 S HA -0.194 4.276 4.470 -0.000 0.000 0.226 203 S C 2.076 176.662 174.600 -0.023 0.000 1.033 203 S CA 1.454 59.677 58.200 0.039 0.000 1.011 203 S CB -0.478 62.781 63.200 0.097 0.000 0.852 203 S HN 0.731 nan 8.310 nan 0.000 0.457 204 S N 1.170 116.816 115.700 -0.090 0.000 2.447 204 S HA 0.011 4.481 4.470 -0.000 0.000 0.233 204 S C 1.733 176.226 174.600 -0.177 0.000 1.006 204 S CA 0.668 58.806 58.200 -0.104 0.000 0.957 204 S CB -0.326 62.807 63.200 -0.111 0.000 0.773 204 S HN 0.322 nan 8.310 nan 0.000 0.507 205 L N 0.246 121.276 121.223 -0.323 0.000 2.162 205 L HA 0.418 4.758 4.340 -0.000 0.000 0.205 205 L C 1.950 178.712 176.870 -0.180 0.000 1.086 205 L CA 1.409 56.059 54.840 -0.317 0.000 0.778 205 L CB -0.182 41.588 42.059 -0.483 0.000 0.928 205 L HN 0.357 nan 8.230 nan 0.000 0.446 206 L N -1.444 119.678 121.223 -0.168 0.000 2.672 206 L HA 0.209 4.549 4.340 -0.000 0.000 0.236 206 L C 0.970 177.845 176.870 0.009 0.000 1.092 206 L CA -0.056 54.700 54.840 -0.140 0.000 0.887 206 L CB -0.120 41.709 42.059 -0.384 0.000 1.168 206 L HN 0.142 nan 8.230 nan 0.000 0.502 207 N N -0.472 118.271 118.700 0.071 0.000 2.270 207 N HA 0.031 4.771 4.740 -0.000 0.000 0.198 207 N C -0.695 174.928 175.510 0.189 0.000 1.117 207 N CA 0.212 53.354 53.050 0.154 0.000 0.845 207 N CB 0.406 39.005 38.487 0.186 0.000 0.980 207 N HN 0.177 nan 8.380 nan 0.000 0.486 208 Y N 0.200 120.487 120.300 -0.021 0.000 2.391 208 Y HA 0.472 5.022 4.550 0.000 0.000 0.341 208 Y C -0.764 175.065 175.900 -0.117 0.000 0.965 208 Y CA -1.476 56.542 58.100 -0.136 0.000 1.067 208 Y CB 1.606 39.953 38.460 -0.189 0.000 1.199 208 Y HN -0.211 nan 8.280 nan 0.000 0.450 209 S N 8.148 123.247 115.700 -1.003 0.000 2.498 209 S HA 0.414 4.884 4.470 -0.000 0.000 0.324 209 S C -2.116 171.806 174.600 -1.130 0.000 1.071 209 S CA -1.804 55.933 58.200 -0.773 0.000 1.113 209 S CB 1.071 63.981 63.200 -0.484 0.000 0.976 209 S HN 0.628 nan 8.310 nan 0.000 0.462 210 P HA -0.031 nan 4.420 nan 0.000 0.220 210 P C 1.497 178.611 177.300 -0.309 0.000 1.152 210 P CA 0.595 63.451 63.100 -0.407 0.000 0.812 210 P CB 0.039 31.697 31.700 -0.070 0.000 0.792 211 V N 0.785 120.512 119.914 -0.312 0.000 2.358 211 V HA -0.129 3.991 4.120 -0.000 0.000 0.246 211 V C 2.466 178.383 176.094 -0.295 0.000 1.047 211 V CA 1.760 63.911 62.300 -0.248 0.000 1.035 211 V CB -0.939 30.748 31.823 -0.227 0.000 0.658 211 V HN 0.103 nan 8.190 nan 0.000 0.452 212 R N -0.584 119.678 120.500 -0.397 0.000 2.312 212 R HA 0.104 4.444 4.340 -0.000 0.000 0.205 212 R C 0.487 176.341 176.300 -0.742 0.000 0.904 212 R CA 0.378 56.163 56.100 -0.525 0.000 1.052 212 R CB 0.024 30.046 30.300 -0.464 0.000 1.014 212 R HN 0.456 nan 8.270 nan 0.000 0.503 213 D N 0.258 120.324 120.400 -0.556 0.000 2.737 213 D HA -0.206 4.434 4.640 -0.000 0.000 0.238 213 D C -1.516 174.565 176.300 -0.365 0.000 1.157 213 D CA 0.759 54.533 54.000 -0.376 0.000 0.694 213 D CB -0.925 39.764 40.800 -0.184 0.000 1.021 213 D HN 0.002 nan 8.370 nan 0.000 0.420 214 F N 0.517 120.313 119.950 -0.257 0.000 2.520 214 F HA 0.454 4.981 4.527 -0.000 0.000 0.322 214 F C 0.681 176.420 175.800 -0.102 0.000 1.103 214 F CA -0.852 57.097 58.000 -0.084 0.000 0.926 214 F CB 1.602 40.550 39.000 -0.088 0.000 1.154 214 F HN -0.034 nan 8.300 nan 0.000 0.453 215 H N 2.881 122.198 119.070 0.411 0.000 2.517 215 H HA 0.560 5.116 4.556 0.000 0.000 0.317 215 H C -0.757 174.704 175.328 0.222 0.000 1.080 215 H CA -0.323 55.928 56.048 0.338 0.000 1.301 215 H CB 1.068 30.997 29.762 0.279 0.000 1.425 215 H HN 0.322 nan 8.280 nan 0.000 0.471 216 I N 2.925 123.661 120.570 0.277 0.000 2.336 216 I HA 0.136 4.306 4.170 -0.000 0.000 0.292 216 I C 0.265 176.504 176.117 0.204 0.000 0.991 216 I CA -0.175 61.238 61.300 0.189 0.000 1.227 216 I CB 1.189 39.274 38.000 0.142 0.000 1.366 216 I HN 0.570 nan 8.210 nan 0.000 0.466 217 E N 5.781 126.102 120.200 0.201 0.000 2.283 217 E HA 0.567 4.917 4.350 -0.000 0.000 0.271 217 E C -1.046 175.632 176.600 0.131 0.000 1.031 217 E CA -0.747 55.786 56.400 0.222 0.000 0.868 217 E CB 1.570 31.481 29.700 0.352 0.000 1.094 217 E HN 0.415 nan 8.360 nan 0.000 0.401 218 L N 2.555 123.846 121.223 0.114 0.000 2.305 218 L HA 0.433 4.773 4.340 -0.000 0.000 0.284 218 L C -0.912 175.955 176.870 -0.005 0.000 1.013 218 L CA -0.876 53.976 54.840 0.021 0.000 0.819 218 L CB 1.489 43.556 42.059 0.013 0.000 1.227 218 L HN 0.223 nan 8.230 nan 0.000 0.417 219 V N 3.878 123.753 119.914 -0.065 0.000 2.448 219 V HA 0.336 4.456 4.120 -0.000 0.000 0.295 219 V C 0.219 176.355 176.094 0.071 0.000 1.025 219 V CA -0.936 61.287 62.300 -0.127 0.000 0.859 219 V CB 1.962 33.603 31.823 -0.303 0.000 0.988 219 V HN 0.672 nan 8.190 nan 0.000 0.431 220 K N 1.531 121.996 120.400 0.108 0.000 2.149 220 K HA 0.184 4.504 4.320 -0.000 0.000 0.245 220 K C 0.984 177.799 176.600 0.360 0.000 1.024 220 K CA -0.487 55.901 56.287 0.167 0.000 0.899 220 K CB 0.636 33.237 32.500 0.168 0.000 1.038 220 K HN 0.671 nan 8.250 nan 0.000 0.496 221 H N 1.499 120.679 119.070 0.184 0.000 2.489 221 H HA -0.078 4.478 4.556 -0.000 0.000 0.293 221 H C 1.340 176.902 175.328 0.391 0.000 1.066 221 H CA 1.685 57.929 56.048 0.326 0.000 1.305 221 H CB 0.243 30.081 29.762 0.127 0.000 1.386 221 H HN 0.468 nan 8.280 nan 0.000 0.551 222 K N -1.555 119.006 120.400 0.269 0.000 2.487 222 K HA 0.157 4.477 4.320 -0.000 0.000 0.192 222 K C 1.179 177.732 176.600 -0.078 0.000 1.027 222 K CA 0.676 57.060 56.287 0.161 0.000 1.054 222 K CB 0.457 33.108 32.500 0.252 0.000 0.824 222 K HN 0.266 nan 8.250 nan 0.000 0.510 223 G N 0.459 109.176 108.800 -0.138 0.000 2.194 223 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.236 223 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.236 223 G C -0.168 174.409 174.900 -0.538 0.000 0.987 223 G CA -0.246 44.422 45.100 -0.720 0.000 0.635 223 G HN 0.237 nan 8.290 nan 0.000 0.520 224 F N 0.252 120.170 119.950 -0.054 0.000 2.377 224 F HA 0.718 5.245 4.527 0.000 0.000 0.328 224 F C 0.735 176.566 175.800 0.052 0.000 1.094 224 F CA -0.999 57.039 58.000 0.063 0.000 1.093 224 F CB 0.682 39.752 39.000 0.117 0.000 1.214 224 F HN 0.038 nan 8.300 nan 0.000 0.518 225 Y N 2.303 122.767 120.300 0.273 0.000 2.308 225 Y HA 0.305 4.855 4.550 -0.000 0.000 0.329 225 Y C 1.189 177.142 175.900 0.087 0.000 1.111 225 Y CA -0.336 57.847 58.100 0.138 0.000 1.179 225 Y CB 0.953 39.444 38.460 0.053 0.000 1.201 225 Y HN 0.463 nan 8.280 nan 0.000 0.483 226 I N -0.685 120.016 120.570 0.218 0.000 4.327 226 I HA 0.681 4.851 4.170 -0.000 0.000 0.331 226 I C 0.167 176.378 176.117 0.157 0.000 1.348 226 I CA -0.160 61.274 61.300 0.224 0.000 1.152 226 I CB 0.707 38.876 38.000 0.281 0.000 1.151 226 I HN 0.399 nan 8.210 nan 0.000 0.410 227 A N 0.505 123.410 122.820 0.142 0.000 2.517 227 A HA 0.820 5.140 4.320 -0.000 0.000 0.297 227 A C -0.647 177.023 177.584 0.144 0.000 1.050 227 A CA -0.251 51.857 52.037 0.118 0.000 0.694 227 A CB 1.713 20.795 19.000 0.137 0.000 1.277 227 A HN 0.180 nan 8.150 nan 0.000 0.400 228 S N 1.862 117.606 115.700 0.074 0.000 2.565 228 S HA 0.698 5.168 4.470 -0.000 0.000 0.274 228 S C -2.479 172.117 174.600 -0.006 0.000 1.144 228 S CA -0.417 57.819 58.200 0.060 0.000 0.849 228 S CB 1.547 64.729 63.200 -0.031 0.000 1.103 228 S HN 0.450 nan 8.310 nan 0.000 0.455 229 P HA 0.081 nan 4.420 nan 0.000 0.226 229 P C -0.179 177.031 177.300 -0.150 0.000 1.153 229 P CA 0.741 63.759 63.100 -0.137 0.000 0.777 229 P CB -0.253 31.190 31.700 -0.428 0.000 0.794 230 D N 0.519 120.822 120.400 -0.161 0.000 2.456 230 D HA 0.051 4.691 4.640 -0.000 0.000 0.219 230 D C 0.916 177.077 176.300 -0.232 0.000 1.126 230 D CA -0.293 53.588 54.000 -0.199 0.000 0.890 230 D CB 0.351 41.004 40.800 -0.245 0.000 1.025 230 D HN -0.004 nan 8.370 nan 0.000 0.511 231 E N 1.071 121.168 120.200 -0.172 0.000 2.268 231 E HA -0.141 4.209 4.350 -0.000 0.000 0.195 231 E C 1.610 178.078 176.600 -0.220 0.000 0.995 231 E CA 0.698 56.998 56.400 -0.167 0.000 0.836 231 E CB 0.177 29.828 29.700 -0.082 0.000 0.763 231 E HN 0.523 nan 8.360 nan 0.000 0.491 232 S N 1.270 116.823 115.700 -0.245 0.000 2.515 232 S HA -0.113 4.357 4.470 -0.000 0.000 0.231 232 S C 1.772 176.070 174.600 -0.503 0.000 0.987 232 S CA 0.458 58.498 58.200 -0.266 0.000 0.936 232 S CB -0.244 62.837 63.200 -0.197 0.000 0.766 232 S HN 0.301 nan 8.310 nan 0.000 0.528 233 R N 0.362 120.441 120.500 -0.702 0.000 2.362 233 R HA 0.415 4.755 4.340 -0.000 0.000 0.227 233 R C 0.120 176.149 176.300 -0.452 0.000 0.905 233 R CA -0.324 55.151 56.100 -1.041 0.000 1.067 233 R CB -0.320 29.149 30.300 -1.385 0.000 1.078 233 R HN 0.325 nan 8.270 nan 0.000 0.516 234 L N 1.929 122.901 121.223 -0.417 0.000 2.395 234 L HA 0.181 4.521 4.340 -0.000 0.000 0.269 234 L C -0.350 176.295 176.870 -0.374 0.000 1.133 234 L CA -0.648 53.851 54.840 -0.569 0.000 0.812 234 L CB 0.135 41.472 42.059 -1.204 0.000 1.125 234 L HN 0.242 nan 8.230 nan 0.000 0.452 235 Y N 0.276 120.656 120.300 0.133 0.000 3.892 235 Y HA -0.186 4.364 4.550 -0.000 0.000 0.231 235 Y C 1.524 177.392 175.900 -0.053 0.000 1.266 235 Y CA 0.506 58.629 58.100 0.038 0.000 1.856 235 Y CB -2.437 36.029 38.460 0.011 0.000 1.578 235 Y HN 0.782 nan 8.280 nan 0.000 0.669 236 G N 0.537 109.404 108.800 0.111 0.000 2.498 236 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.219 236 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.219 236 G C 1.260 175.706 174.900 -0.758 0.000 1.119 236 G CA 0.990 46.073 45.100 -0.029 0.000 0.766 236 G HN 0.597 nan 8.290 nan 0.000 0.552 237 D N 0.324 119.911 120.400 -1.355 0.000 2.317 237 D HA -0.045 4.595 4.640 -0.000 0.000 0.211 237 D C 1.869 177.943 176.300 -0.376 0.000 0.966 237 D CA 0.336 53.684 54.000 -1.088 0.000 0.876 237 D CB 0.038 40.297 40.800 -0.903 0.000 0.927 237 D HN 0.343 nan 8.370 nan 0.000 0.519 238 I N -0.048 120.396 120.570 -0.209 0.000 3.971 238 I HA 0.202 4.372 4.170 -0.000 0.000 0.303 238 I C 0.849 176.959 176.117 -0.012 0.000 1.233 238 I CA -0.132 61.124 61.300 -0.073 0.000 1.346 238 I CB 0.157 38.131 38.000 -0.042 0.000 1.273 238 I HN -0.092 nan 8.210 nan 0.000 0.448 239 I N 4.358 124.942 120.570 0.023 0.000 2.307 239 I HA 0.159 4.329 4.170 -0.000 0.000 0.289 239 I C -1.145 175.001 176.117 0.048 0.000 1.021 239 I CA -1.453 59.888 61.300 0.068 0.000 1.224 239 I CB 1.425 39.503 38.000 0.130 0.000 1.376 239 I HN -0.138 nan 8.210 nan 0.000 0.470 240 P HA -0.193 nan 4.420 nan 0.000 0.216 240 P C 0.890 178.220 177.300 0.050 0.000 1.153 240 P CA 1.465 64.585 63.100 0.033 0.000 0.858 240 P CB 0.296 32.013 31.700 0.028 0.000 0.789 241 E N -0.881 119.358 120.200 0.064 0.000 2.516 241 E HA -0.051 4.299 4.350 -0.000 0.000 0.199 241 E C 1.528 178.197 176.600 0.115 0.000 1.069 241 E CA 0.516 56.958 56.400 0.070 0.000 0.876 241 E CB -0.419 29.326 29.700 0.075 0.000 0.843 241 E HN 0.281 nan 8.360 nan 0.000 0.530 242 R N -0.764 119.831 120.500 0.158 0.000 2.565 242 R HA 0.121 4.461 4.340 -0.000 0.000 0.347 242 R C 1.503 177.979 176.300 0.293 0.000 1.010 242 R CA 0.494 56.785 56.100 0.319 0.000 1.126 242 R CB 0.541 31.037 30.300 0.326 0.000 1.331 242 R HN 0.137 nan 8.270 nan 0.000 0.552 243 S N 1.273 117.073 115.700 0.166 0.000 2.419 243 S HA -0.228 4.242 4.470 -0.000 0.000 0.235 243 S C 1.920 176.637 174.600 0.195 0.000 1.019 243 S CA 1.059 59.401 58.200 0.237 0.000 0.982 243 S CB -0.037 63.239 63.200 0.128 0.000 0.789 243 S HN 0.342 nan 8.310 nan 0.000 0.490 244 Q N 0.552 120.316 119.800 -0.060 0.000 2.436 244 Q HA 0.049 4.389 4.340 -0.000 0.000 0.209 244 Q C -0.167 175.636 176.000 -0.328 0.000 0.965 244 Q CA 0.484 56.128 55.803 -0.264 0.000 0.910 244 Q CB -0.780 27.699 28.738 -0.432 0.000 0.980 244 Q HN 0.635 nan 8.270 nan 0.000 0.491 245 F N 2.760 122.749 119.950 0.064 0.000 2.626 245 F HA 0.324 4.851 4.527 -0.000 0.000 0.353 245 F C 0.265 176.150 175.800 0.142 0.000 1.230 245 F CA -0.653 57.379 58.000 0.053 0.000 1.298 245 F CB -0.134 38.876 39.000 0.016 0.000 1.670 245 F HN 0.016 nan 8.300 nan 0.000 0.633 246 N N 1.038 119.735 118.700 -0.005 0.000 2.296 246 N HA 0.098 4.838 4.740 -0.000 0.000 0.294 246 N C 0.523 175.867 175.510 -0.276 0.000 1.033 246 N CA -0.427 52.394 53.050 -0.382 0.000 0.839 246 N CB 1.006 39.003 38.487 -0.817 0.000 1.395 246 N HN 0.337 nan 8.380 nan 0.000 0.479 247 F N 3.013 122.678 119.950 -0.475 0.000 2.216 247 F HA -0.178 4.349 4.527 -0.000 0.000 0.300 247 F C 2.491 178.005 175.800 -0.476 0.000 1.085 247 F CA 1.888 59.697 58.000 -0.318 0.000 1.326 247 F CB 0.167 38.964 39.000 -0.339 0.000 1.027 247 F HN 0.641 nan 8.300 nan 0.000 0.497 248 S N -0.617 114.604 115.700 -0.799 0.000 2.423 248 S HA -0.245 4.225 4.470 -0.000 0.000 0.231 248 S C 2.001 176.358 174.600 -0.406 0.000 1.014 248 S CA 1.311 59.041 58.200 -0.784 0.000 0.965 248 S CB -1.008 61.431 63.200 -1.268 0.000 0.785 248 S HN 0.678 nan 8.310 nan 0.000 0.495 249 N N 0.774 119.226 118.700 -0.413 0.000 2.290 249 N HA 0.033 4.773 4.740 -0.000 0.000 0.179 249 N C 1.872 177.160 175.510 -0.370 0.000 1.016 249 N CA 1.036 53.892 53.050 -0.323 0.000 0.871 249 N CB -0.148 38.160 38.487 -0.300 0.000 0.987 249 N HN 0.444 nan 8.380 nan 0.000 0.431 250 M N -0.519 118.786 119.600 -0.491 0.000 2.254 250 M HA -0.072 4.408 4.480 -0.000 0.000 0.265 250 M C -0.005 175.689 176.300 -1.011 0.000 1.066 250 M CA 1.207 56.040 55.300 -0.778 0.000 1.123 250 M CB 0.258 32.303 32.600 -0.925 0.000 1.388 250 M HN 0.096 nan 8.290 nan 0.000 0.425 251 Y N -1.331 118.690 120.300 -0.465 0.000 2.490 251 Y HA 0.288 4.838 4.550 0.000 0.000 0.346 251 Y C -1.955 173.845 175.900 -0.168 0.000 1.023 251 Y CA -2.525 55.340 58.100 -0.392 0.000 1.142 251 Y CB -0.304 37.733 38.460 -0.706 0.000 1.126 251 Y HN 0.015 nan 8.280 nan 0.000 0.647 252 P HA -0.101 nan 4.420 nan 0.000 0.220 252 P C 0.530 177.880 177.300 0.084 0.000 1.148 252 P CA 1.491 64.605 63.100 0.024 0.000 0.803 252 P CB 0.601 32.279 31.700 -0.037 0.000 0.782 253 D N -0.904 119.535 120.400 0.065 0.000 2.333 253 D HA 0.064 4.704 4.640 -0.000 0.000 0.208 253 D C 2.007 178.343 176.300 0.060 0.000 0.984 253 D CA 0.541 54.572 54.000 0.051 0.000 0.873 253 D CB -0.060 40.756 40.800 0.027 0.000 0.935 253 D HN 0.269 nan 8.370 nan 0.000 0.521 254 I N -0.365 120.273 120.570 0.113 0.000 2.731 254 I HA -0.059 4.111 4.170 -0.000 0.000 0.260 254 I C 2.375 178.543 176.117 0.085 0.000 1.138 254 I CA -0.010 61.344 61.300 0.091 0.000 1.461 254 I CB 0.165 38.250 38.000 0.142 0.000 1.128 254 I HN 0.089 nan 8.210 nan 0.000 0.438 255 W N 3.953 125.291 121.300 0.064 0.000 2.290 255 W HA -0.233 4.428 4.660 0.000 0.000 0.318 255 W C -0.935 175.470 176.519 -0.190 0.000 1.248 255 W CA 2.232 59.570 57.345 -0.011 0.000 1.263 255 W CB -1.514 27.986 29.460 0.066 0.000 1.147 255 W HN 0.068 nan 8.180 nan 0.000 0.494 256 P HA -0.196 nan 4.420 nan 0.000 0.216 256 P C 1.524 178.592 177.300 -0.387 0.000 1.153 256 P CA 2.402 65.305 63.100 -0.328 0.000 0.858 256 P CB -0.393 31.226 31.700 -0.134 0.000 0.789 257 R N -0.598 119.692 120.500 -0.350 0.000 2.081 257 R HA -0.075 4.265 4.340 -0.000 0.000 0.235 257 R C 2.154 178.067 176.300 -0.645 0.000 1.131 257 R CA 1.323 57.194 56.100 -0.382 0.000 0.960 257 R CB -1.497 28.632 30.300 -0.285 0.000 0.856 257 R HN 0.126 nan 8.270 nan 0.000 0.436 258 V N 2.040 121.346 119.914 -1.012 0.000 2.255 258 V HA -0.157 3.963 4.120 -0.000 0.000 0.247 258 V C 1.525 177.095 176.094 -0.873 0.000 1.051 258 V CA 1.476 63.108 62.300 -1.113 0.000 1.018 258 V CB -0.632 30.483 31.823 -1.181 0.000 0.641 258 V HN 0.254 nan 8.190 nan 0.000 0.445 259 V N 0.252 119.540 119.914 -1.042 0.000 2.740 259 V HA 0.343 4.463 4.120 -0.000 0.000 0.303 259 V C 0.862 176.760 176.094 -0.327 0.000 1.054 259 V CA -0.511 61.401 62.300 -0.648 0.000 1.106 259 V CB 0.415 31.744 31.823 -0.824 0.000 0.957 259 V HN 1.053 nan 8.190 nan 0.000 0.486 260 S N 0.916 116.535 115.700 -0.135 0.000 3.477 260 S HA -0.221 4.249 4.470 -0.000 0.000 0.371 260 S C -0.163 174.389 174.600 -0.080 0.000 0.965 260 S CA 1.343 59.491 58.200 -0.087 0.000 1.239 260 S CB -2.046 61.106 63.200 -0.080 0.000 0.918 260 S HN 1.312 nan 8.310 nan 0.000 0.498 261 E N 0.394 120.569 120.200 -0.041 0.000 2.334 261 E HA 0.142 4.492 4.350 -0.000 0.000 0.280 261 E C 1.091 177.758 176.600 0.111 0.000 0.899 261 E CA -0.224 56.204 56.400 0.048 0.000 0.813 261 E CB 0.964 30.730 29.700 0.111 0.000 1.318 261 E HN 0.599 nan 8.360 nan 0.000 0.399 262 Q N 2.029 121.866 119.800 0.062 0.000 2.133 262 Q HA -0.111 4.229 4.340 -0.000 0.000 0.208 262 Q C 0.241 176.284 176.000 0.072 0.000 0.991 262 Q CA 1.531 57.366 55.803 0.053 0.000 0.867 262 Q CB 0.032 28.780 28.738 0.018 0.000 0.911 262 Q HN 0.235 nan 8.270 nan 0.000 0.417 263 A N -0.796 122.050 122.820 0.043 0.000 2.604 263 A HA 0.752 5.072 4.320 -0.000 0.000 0.295 263 A C -0.427 177.000 177.584 -0.261 0.000 1.067 263 A CA -0.228 51.755 52.037 -0.090 0.000 0.683 263 A CB 1.753 20.692 19.000 -0.102 0.000 1.281 263 A HN 0.527 nan 8.150 nan 0.000 0.407 264 G N -0.737 107.579 108.800 -0.806 0.000 2.321 264 G HA2 0.672 4.632 3.960 -0.000 0.000 0.296 264 G HA3 0.672 4.632 3.960 -0.000 0.000 0.296 264 G C -1.389 172.878 174.900 -1.053 0.000 1.287 264 G CA 0.291 44.946 45.100 -0.743 0.000 0.846 264 G HN 2.179 nan 8.290 nan 0.000 0.508 265 Y N -1.762 118.219 120.300 -0.533 0.000 2.644 265 Y HA 0.885 5.435 4.550 -0.000 0.000 0.338 265 Y C -0.353 175.594 175.900 0.078 0.000 1.119 265 Y CA -1.027 56.909 58.100 -0.273 0.000 1.060 265 Y CB 1.931 40.282 38.460 -0.182 0.000 1.294 265 Y HN 1.075 nan 8.280 nan 0.000 0.472 266 S N 1.261 117.112 115.700 0.253 0.000 2.572 266 S HA 0.450 4.920 4.470 -0.000 0.000 0.274 266 S C -2.511 172.282 174.600 0.322 0.000 1.150 266 S CA -0.488 57.820 58.200 0.181 0.000 0.944 266 S CB 0.851 64.164 63.200 0.188 0.000 1.071 266 S HN 0.801 nan 8.310 nan 0.000 0.479 267 Y N 4.070 124.469 120.300 0.164 0.000 2.328 267 Y HA 0.484 5.034 4.550 0.000 0.000 0.333 267 Y C 0.724 176.690 175.900 0.111 0.000 0.958 267 Y CA -0.630 57.563 58.100 0.155 0.000 1.167 267 Y CB 1.696 40.260 38.460 0.174 0.000 1.151 267 Y HN 0.667 nan 8.280 nan 0.000 0.470 268 S N 2.867 118.327 115.700 -0.400 0.000 2.660 268 S HA 0.280 4.750 4.470 -0.000 0.000 0.227 268 S C 1.473 175.802 174.600 -0.452 0.000 0.948 268 S CA 0.167 58.197 58.200 -0.283 0.000 0.948 268 S CB -0.399 62.743 63.200 -0.096 0.000 0.779 268 S HN 1.646 nan 8.310 nan 0.000 0.487 269 G N 0.989 109.142 108.800 -1.078 0.000 2.184 269 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.264 269 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.264 269 G C 0.729 175.402 174.900 -0.379 0.000 0.975 269 G CA 0.639 45.301 45.100 -0.729 0.000 0.642 269 G HN 0.533 nan 8.290 nan 0.000 0.536 270 E N -1.187 118.823 120.200 -0.317 0.000 2.489 270 E HA 0.190 4.540 4.350 -0.000 0.000 0.208 270 E C 0.172 176.797 176.600 0.042 0.000 0.814 270 E CA 0.481 56.877 56.400 -0.006 0.000 1.348 270 E CB 0.603 30.379 29.700 0.127 0.000 1.334 270 E HN 0.640 nan 8.360 nan 0.000 0.672 271 H N -0.448 118.630 119.070 0.012 0.000 2.717 271 H HA 0.456 5.012 4.556 -0.000 0.000 0.366 271 H C -1.149 174.315 175.328 0.226 0.000 1.132 271 H CA -0.727 55.406 56.048 0.142 0.000 1.180 271 H CB 2.171 32.004 29.762 0.117 0.000 1.678 271 H HN -0.095 nan 8.280 nan 0.000 0.537 272 L N 3.771 125.244 121.223 0.417 0.000 2.282 272 L HA 0.477 4.817 4.340 -0.000 0.000 0.288 272 L C -1.460 175.552 176.870 0.236 0.000 1.033 272 L CA -0.400 54.675 54.840 0.392 0.000 0.807 272 L CB 0.457 42.671 42.059 0.259 0.000 1.209 272 L HN 0.485 nan 8.230 nan 0.000 0.423 273 I N 5.427 126.129 120.570 0.219 0.000 2.389 273 I HA 0.605 4.775 4.170 -0.000 0.000 0.288 273 I C 0.080 176.341 176.117 0.240 0.000 0.999 273 I CA -0.657 60.761 61.300 0.198 0.000 1.129 273 I CB 1.034 39.139 38.000 0.175 0.000 1.288 273 I HN 0.776 nan 8.210 nan 0.000 0.444 274 A N 7.419 130.306 122.820 0.112 0.000 2.337 274 A HA 0.939 5.259 4.320 -0.000 0.000 0.329 274 A C -0.942 176.636 177.584 -0.009 0.000 1.146 274 A CA -0.358 51.644 52.037 -0.059 0.000 0.800 274 A CB 0.998 19.887 19.000 -0.184 0.000 1.220 274 A HN 0.561 nan 8.150 nan 0.000 0.472 275 F N 0.233 120.173 119.950 -0.017 0.000 2.613 275 F HA 0.852 5.379 4.527 0.000 0.000 0.310 275 F C -0.098 175.674 175.800 -0.048 0.000 1.085 275 F CA -0.558 57.407 58.000 -0.058 0.000 0.945 275 F CB 1.522 40.454 39.000 -0.113 0.000 1.298 275 F HN 0.728 nan 8.300 nan 0.000 0.455 276 S N 0.373 116.166 115.700 0.155 0.000 2.656 276 S HA 0.870 5.340 4.470 -0.000 0.000 0.273 276 S C -1.521 173.154 174.600 0.125 0.000 1.168 276 S CA -0.841 57.421 58.200 0.103 0.000 0.817 276 S CB 1.566 64.768 63.200 0.003 0.000 1.146 276 S HN 0.817 nan 8.310 nan 0.000 0.475 277 S N 0.619 116.365 115.700 0.076 0.000 2.526 277 S HA 0.804 5.274 4.470 -0.000 0.000 0.293 277 S C -0.485 174.080 174.600 -0.059 0.000 1.092 277 S CA -0.789 57.419 58.200 0.014 0.000 0.980 277 S CB 1.004 64.237 63.200 0.055 0.000 1.048 277 S HN 0.940 nan 8.310 nan 0.000 0.483 278 I N -1.083 119.410 120.570 -0.129 0.000 3.145 278 I HA 0.716 4.886 4.170 -0.000 0.000 0.313 278 I C -1.331 174.727 176.117 -0.098 0.000 1.122 278 I CA -1.136 60.107 61.300 -0.096 0.000 0.987 278 I CB 1.692 39.632 38.000 -0.100 0.000 1.236 278 I HN 0.172 nan 8.210 nan 0.000 0.453 279 K N 2.807 123.187 120.400 -0.032 0.000 2.265 279 K HA 0.396 4.716 4.320 -0.000 0.000 0.267 279 K C -1.595 175.070 176.600 0.108 0.000 0.994 279 K CA -0.289 55.992 56.287 -0.010 0.000 0.860 279 K CB 1.765 34.253 32.500 -0.020 0.000 1.099 279 K HN 0.621 nan 8.250 nan 0.000 0.448 280 F N 5.089 124.986 119.950 -0.089 0.000 2.363 280 F HA 0.163 4.690 4.527 0.000 0.000 0.366 280 F C 0.842 176.634 175.800 -0.015 0.000 1.083 280 F CA -0.700 57.280 58.000 -0.033 0.000 1.176 280 F CB -0.390 38.577 39.000 -0.054 0.000 1.432 280 F HN 0.404 nan 8.300 nan 0.000 0.482 281 V N 0.601 120.407 119.914 -0.180 0.000 0.550 281 V HA -0.391 3.729 4.120 -0.000 0.000 0.092 281 V C 1.133 177.162 176.094 -0.109 0.000 2.065 281 V CA 1.759 63.938 62.300 -0.202 0.000 3.496 281 V CB -2.202 29.412 31.823 -0.348 0.000 0.788 281 V HN 0.905 nan 8.190 nan 0.000 0.820 282 S N 1.250 116.869 115.700 -0.136 0.000 2.608 282 S HA 0.283 4.753 4.470 -0.000 0.000 0.261 282 S C 0.528 175.065 174.600 -0.105 0.000 1.314 282 S CA 0.532 58.660 58.200 -0.121 0.000 0.992 282 S CB 0.880 63.962 63.200 -0.196 0.000 0.935 282 S HN 0.557 nan 8.310 nan 0.000 0.564 283 N N 0.126 118.758 118.700 -0.113 0.000 2.416 283 N HA 0.036 4.776 4.740 -0.000 0.000 0.177 283 N C 0.258 175.683 175.510 -0.142 0.000 1.036 283 N CA 0.386 53.382 53.050 -0.089 0.000 0.901 283 N CB 0.077 38.537 38.487 -0.044 0.000 0.976 283 N HN 0.765 nan 8.380 nan 0.000 0.444 284 E N 1.800 121.887 120.200 -0.189 0.000 2.259 284 E HA 0.137 4.487 4.350 -0.000 0.000 0.281 284 E C -2.388 174.053 176.600 -0.264 0.000 1.037 284 E CA -2.438 53.822 56.400 -0.234 0.000 0.854 284 E CB 0.793 30.365 29.700 -0.214 0.000 1.051 284 E HN -0.024 nan 8.360 nan 0.000 0.409 285 P HA -0.041 nan 4.420 nan 0.000 0.267 285 P C -1.001 176.024 177.300 -0.459 0.000 1.200 285 P CA -0.093 62.766 63.100 -0.401 0.000 0.772 285 P CB 0.403 31.803 31.700 -0.501 0.000 0.855 286 L N 4.066 125.032 121.223 -0.428 0.000 2.346 286 L HA 0.413 4.753 4.340 -0.000 0.000 0.276 286 L C -0.557 176.004 176.870 -0.515 0.000 1.006 286 L CA -0.449 54.155 54.840 -0.392 0.000 0.817 286 L CB 0.823 42.746 42.059 -0.226 0.000 1.272 286 L HN 0.371 nan 8.230 nan 0.000 0.421 287 H N 5.599 124.621 119.070 -0.080 0.000 2.476 287 H HA 0.425 4.981 4.556 -0.000 0.000 0.328 287 H C -0.950 174.309 175.328 -0.114 0.000 1.073 287 H CA -0.723 55.265 56.048 -0.100 0.000 1.229 287 H CB 1.712 31.398 29.762 -0.127 0.000 1.432 287 H HN 0.360 nan 8.280 nan 0.000 0.477 288 L N 4.836 126.062 121.223 0.005 0.000 2.275 288 L HA 0.246 4.586 4.340 -0.000 0.000 0.288 288 L C -0.040 176.853 176.870 0.039 0.000 1.046 288 L CA -0.101 54.731 54.840 -0.014 0.000 0.805 288 L CB 0.665 42.698 42.059 -0.044 0.000 1.193 288 L HN 0.463 nan 8.230 nan 0.000 0.426 289 I N 4.941 125.544 120.570 0.055 0.000 2.545 289 I HA 0.434 4.604 4.170 -0.000 0.000 0.292 289 I C -0.279 175.906 176.117 0.112 0.000 1.040 289 I CA -0.452 60.906 61.300 0.097 0.000 1.068 289 I CB 2.070 40.145 38.000 0.125 0.000 1.251 289 I HN 0.418 nan 8.210 nan 0.000 0.424 290 I N 4.712 125.323 120.570 0.067 0.000 2.389 290 I HA 0.272 4.442 4.170 -0.000 0.000 0.288 290 I C -0.768 175.413 176.117 0.106 0.000 0.999 290 I CA -0.317 61.004 61.300 0.034 0.000 1.129 290 I CB 1.888 39.755 38.000 -0.222 0.000 1.288 290 I HN 0.429 nan 8.210 nan 0.000 0.444 291 D N 8.406 128.923 120.400 0.195 0.000 2.505 291 D HA 0.470 5.110 4.640 -0.000 0.000 0.250 291 D C -1.288 175.172 176.300 0.267 0.000 1.164 291 D CA -0.220 53.930 54.000 0.250 0.000 0.870 291 D CB 1.129 42.123 40.800 0.324 0.000 1.160 291 D HN 0.307 nan 8.370 nan 0.000 0.549 292 L N 2.701 124.064 121.223 0.234 0.000 2.313 292 L HA 0.432 4.772 4.340 -0.000 0.000 0.283 292 L C 0.890 177.801 176.870 0.068 0.000 1.013 292 L CA -0.931 54.017 54.840 0.180 0.000 0.816 292 L CB 1.840 44.000 42.059 0.167 0.000 1.236 292 L HN 0.402 nan 8.230 nan 0.000 0.419 293 S N 0.992 116.641 115.700 -0.084 0.000 2.600 293 S HA 0.138 4.608 4.470 -0.000 0.000 0.265 293 S C 0.789 175.326 174.600 -0.106 0.000 1.325 293 S CA -0.411 57.563 58.200 -0.377 0.000 1.002 293 S CB 0.730 63.747 63.200 -0.305 0.000 0.921 293 S HN 0.727 nan 8.310 nan 0.000 0.554 294 N N 0.729 119.385 118.700 -0.074 0.000 2.094 294 N HA -0.212 4.528 4.740 -0.000 0.000 0.191 294 N C 1.875 177.393 175.510 0.013 0.000 1.023 294 N CA 1.491 54.564 53.050 0.037 0.000 0.857 294 N CB -0.196 38.328 38.487 0.063 0.000 1.013 294 N HN 0.865 nan 8.380 nan 0.000 0.426 295 E N 1.216 121.411 120.200 -0.008 0.000 2.077 295 E HA -0.238 4.112 4.350 -0.000 0.000 0.193 295 E C 1.829 178.437 176.600 0.013 0.000 0.989 295 E CA 1.116 57.518 56.400 0.004 0.000 0.800 295 E CB 0.113 29.814 29.700 0.001 0.000 0.746 295 E HN 0.415 nan 8.360 nan 0.000 0.452 296 Q N 0.177 119.988 119.800 0.019 0.000 2.079 296 Q HA -0.131 4.209 4.340 -0.000 0.000 0.200 296 Q C 2.460 178.487 176.000 0.045 0.000 0.974 296 Q CA 1.219 57.049 55.803 0.044 0.000 0.840 296 Q CB -0.015 28.767 28.738 0.075 0.000 0.898 296 Q HN 0.364 nan 8.270 nan 0.000 0.430 297 L N -0.032 121.215 121.223 0.040 0.000 2.017 297 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 297 L C 2.483 179.357 176.870 0.006 0.000 1.073 297 L CA 1.057 55.912 54.840 0.025 0.000 0.745 297 L CB -0.466 41.598 42.059 0.009 0.000 0.894 297 L HN 0.164 nan 8.230 nan 0.000 0.432 298 S N -0.156 115.548 115.700 0.007 0.000 2.359 298 S HA -0.262 4.208 4.470 -0.000 0.000 0.224 298 S C 1.933 176.533 174.600 -0.001 0.000 1.035 298 S CA 1.772 59.972 58.200 0.001 0.000 1.018 298 S CB -0.255 62.948 63.200 0.006 0.000 0.876 298 S HN 0.247 nan 8.310 nan 0.000 0.448 299 K N 1.389 121.792 120.400 0.005 0.000 2.280 299 K HA 0.016 4.336 4.320 -0.000 0.000 0.202 299 K C 1.917 178.513 176.600 -0.006 0.000 1.047 299 K CA 0.986 57.275 56.287 0.002 0.000 0.942 299 K CB -0.052 32.454 32.500 0.010 0.000 0.739 299 K HN 0.188 nan 8.250 nan 0.000 0.457 300 R N -0.635 119.860 120.500 -0.008 0.000 2.236 300 R HA 0.087 4.427 4.340 -0.000 0.000 0.208 300 R C 2.035 178.315 176.300 -0.033 0.000 1.036 300 R CA 0.637 56.721 56.100 -0.027 0.000 1.001 300 R CB -0.093 30.192 30.300 -0.025 0.000 0.896 300 R HN 0.219 nan 8.270 nan 0.000 0.464 301 A N 1.006 123.811 122.820 -0.024 0.000 2.024 301 A HA -0.156 4.164 4.320 -0.000 0.000 0.220 301 A C 2.061 179.629 177.584 -0.026 0.000 1.164 301 A CA 1.962 53.984 52.037 -0.025 0.000 0.643 301 A CB -0.526 18.462 19.000 -0.020 0.000 0.806 301 A HN 0.407 nan 8.150 nan 0.000 0.451 302 T N -2.591 111.949 114.554 -0.024 0.000 3.188 302 T HA 0.246 4.596 4.350 -0.000 0.000 0.250 302 T C 0.621 175.304 174.700 -0.029 0.000 1.077 302 T CA -0.484 61.602 62.100 -0.022 0.000 0.967 302 T CB -0.371 68.487 68.868 -0.016 0.000 1.006 302 T HN 0.393 nan 8.240 nan 0.000 0.552 303 R N 1.462 121.938 120.500 -0.040 0.000 2.570 303 R HA 0.425 4.765 4.340 -0.000 0.000 0.277 303 R C -0.671 175.601 176.300 -0.047 0.000 1.039 303 R CA 0.137 56.206 56.100 -0.052 0.000 1.065 303 R CB 0.242 30.495 30.300 -0.078 0.000 0.964 303 R HN 0.441 nan 8.270 nan 0.000 0.428 304 D N 0.995 121.368 120.400 -0.044 0.000 2.645 304 D HA 0.108 4.748 4.640 -0.000 0.000 0.228 304 D C 0.497 176.771 176.300 -0.043 0.000 1.148 304 D CA -0.708 53.268 54.000 -0.040 0.000 0.860 304 D CB 1.247 42.029 40.800 -0.029 0.000 1.548 304 D HN 0.300 nan 8.370 nan 0.000 0.460 305 I N 2.937 123.482 120.570 -0.042 0.000 2.236 305 I HA -0.222 3.948 4.170 -0.000 0.000 0.249 305 I C 1.650 177.748 176.117 -0.032 0.000 1.102 305 I CA 1.635 62.911 61.300 -0.040 0.000 1.365 305 I CB -0.568 37.411 38.000 -0.036 0.000 1.051 305 I HN 0.582 nan 8.210 nan 0.000 0.420 306 N N 0.579 119.263 118.700 -0.026 0.000 2.205 306 N HA -0.226 4.514 4.740 -0.000 0.000 0.186 306 N C 1.440 176.939 175.510 -0.018 0.000 1.015 306 N CA 1.856 54.895 53.050 -0.019 0.000 0.862 306 N CB -0.272 38.206 38.487 -0.016 0.000 0.986 306 N HN 0.415 nan 8.380 nan 0.000 0.429 307 D N -0.050 120.337 120.400 -0.022 0.000 2.178 307 D HA -0.141 4.499 4.640 -0.000 0.000 0.201 307 D C 1.949 178.241 176.300 -0.014 0.000 0.980 307 D CA 0.530 54.520 54.000 -0.017 0.000 0.842 307 D CB -0.397 40.389 40.800 -0.023 0.000 0.948 307 D HN 0.342 nan 8.370 nan 0.000 0.472 308 L N 0.576 121.784 121.223 -0.025 0.000 2.046 308 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 308 L C 1.924 178.788 176.870 -0.010 0.000 1.077 308 L CA 1.364 56.191 54.840 -0.023 0.000 0.747 308 L CB -0.240 41.793 42.059 -0.042 0.000 0.896 308 L HN -0.100 nan 8.230 nan 0.000 0.432 309 I N -0.514 120.049 120.570 -0.012 0.000 2.286 309 I HA -0.175 3.995 4.170 -0.000 0.000 0.245 309 I C 2.478 178.595 176.117 -0.001 0.000 1.104 309 I CA 0.920 62.216 61.300 -0.007 0.000 1.397 309 I CB -1.491 36.504 38.000 -0.009 0.000 1.072 309 I HN 0.383 nan 8.210 nan 0.000 0.417 310 Q N 1.319 121.118 119.800 -0.002 0.000 2.248 310 Q HA -0.147 4.193 4.340 -0.000 0.000 0.208 310 Q C 0.301 176.305 176.000 0.006 0.000 0.984 310 Q CA 0.832 56.636 55.803 0.001 0.000 0.875 310 Q CB -0.151 28.587 28.738 -0.000 0.000 0.910 310 Q HN 0.698 nan 8.270 nan 0.000 0.433 311 E N 0.000 120.207 120.200 0.011 0.000 2.725 311 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 311 E CA 0.000 56.414 56.400 0.024 0.000 0.976 311 E CB 0.000 29.713 29.700 0.022 0.000 0.812 311 E HN 0.000 nan 8.360 nan 0.000 0.440