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 1pzp_1_A DATA FIRST_RESID 26 DATA SEQUENCE HPETLVKVKD AEDQLGARVG YIELDLNSGK ILESFRPEER FPMMSTFKVL DATA SEQUENCE LcGAVLSRVD AGQEQLGRRI HYSQRDLVEY SPVTEKHLTD GMTVRELcSA DATA SEQUENCE AITMSDNTAA NLLLTTIGGP KELTAFLHNM GDHVTRLDRW EPELNEAIPN DATA SEQUENCE DERDTTMPAA MATTLRKLLT GELLTLASRQ QLIDWMEADK VAGPLLRSAL DATA SEQUENCE PAGWFIADKS GAGXERGSRG IIAALGPXDG KPSRIVVIYT TGSQATMDER DATA SEQUENCE NRQIAEIGAS LIKHW 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 26 H HA 0.000 nan 4.556 nan 0.000 0.296 26 H C 0.000 175.266 175.328 -0.103 0.000 0.993 26 H CA 0.000 56.002 56.048 -0.077 0.000 1.023 26 H CB 0.000 29.651 29.762 -0.184 0.000 1.292 27 P HA -0.091 nan 4.420 nan 0.000 0.222 27 P C 0.809 178.092 177.300 -0.028 0.000 1.147 27 P CA 1.039 64.053 63.100 -0.144 0.000 0.790 27 P CB 0.350 31.928 31.700 -0.202 0.000 0.780 28 E N -0.542 119.728 120.200 0.117 0.000 2.204 28 E HA -0.091 4.281 4.350 0.038 0.000 0.195 28 E C 1.682 178.289 176.600 0.011 0.000 0.990 28 E CA 1.226 57.657 56.400 0.051 0.000 0.821 28 E CB -0.488 29.190 29.700 -0.036 0.000 0.750 28 E HN 0.295 nan 8.360 nan 0.000 0.477 29 T N 1.278 115.844 114.554 0.020 0.000 2.904 29 T HA -0.024 4.349 4.350 0.038 0.000 0.267 29 T C 1.899 176.491 174.700 -0.180 0.000 1.059 29 T CA 0.481 62.551 62.100 -0.049 0.000 1.137 29 T CB -0.010 68.867 68.868 0.015 0.000 0.879 29 T HN 0.108 nan 8.240 nan 0.000 0.467 30 L N 0.822 121.983 121.223 -0.104 0.000 2.131 30 L HA -0.072 4.291 4.340 0.038 0.000 0.210 30 L C 2.610 179.387 176.870 -0.156 0.000 1.092 30 L CA 0.760 55.525 54.840 -0.125 0.000 0.759 30 L CB -0.834 41.261 42.059 0.060 0.000 0.903 30 L HN 0.150 nan 8.230 nan 0.000 0.435 31 V N -0.017 119.847 119.914 -0.083 0.000 2.287 31 V HA -0.287 3.856 4.120 0.038 0.000 0.248 31 V C 2.612 178.633 176.094 -0.121 0.000 1.053 31 V CA 1.654 63.911 62.300 -0.072 0.000 1.027 31 V CB -0.524 31.282 31.823 -0.028 0.000 0.646 31 V HN 0.416 nan 8.190 nan 0.000 0.447 32 K N -0.098 120.218 120.400 -0.140 0.000 2.097 32 K HA -0.056 4.287 4.320 0.038 0.000 0.205 32 K C 2.104 178.553 176.600 -0.251 0.000 1.050 32 K CA 1.031 57.222 56.287 -0.161 0.000 0.938 32 K CB -0.921 31.495 32.500 -0.140 0.000 0.718 32 K HN 0.428 nan 8.250 nan 0.000 0.442 33 V N 2.341 122.017 119.914 -0.397 0.000 2.332 33 V HA -0.212 3.931 4.120 0.038 0.000 0.248 33 V C 2.592 178.369 176.094 -0.530 0.000 1.055 33 V CA 1.647 63.608 62.300 -0.565 0.000 1.038 33 V CB -0.412 30.888 31.823 -0.871 0.000 0.651 33 V HN 0.328 nan 8.190 nan 0.000 0.450 34 K N -0.122 120.011 120.400 -0.446 0.000 2.097 34 K HA -0.197 4.146 4.320 0.038 0.000 0.205 34 K C 1.798 178.332 176.600 -0.109 0.000 1.050 34 K CA 1.578 57.737 56.287 -0.214 0.000 0.938 34 K CB -0.374 32.097 32.500 -0.047 0.000 0.718 34 K HN 0.431 nan 8.250 nan 0.000 0.442 35 D N 0.771 121.103 120.400 -0.112 0.000 2.123 35 D HA -0.159 4.504 4.640 0.038 0.000 0.196 35 D C 1.756 178.014 176.300 -0.069 0.000 0.992 35 D CA 1.508 55.465 54.000 -0.072 0.000 0.833 35 D CB -0.160 40.598 40.800 -0.071 0.000 0.954 35 D HN 0.318 nan 8.370 nan 0.000 0.455 36 A N 1.108 123.865 122.820 -0.106 0.000 1.877 36 A HA -0.215 4.127 4.320 0.038 0.000 0.216 36 A C 2.072 179.631 177.584 -0.043 0.000 1.186 36 A CA 1.529 53.518 52.037 -0.081 0.000 0.620 36 A CB -0.521 18.410 19.000 -0.115 0.000 0.822 36 A HN 0.217 nan 8.150 nan 0.000 0.443 37 E N -0.079 120.095 120.200 -0.043 0.000 2.058 37 E HA -0.225 4.148 4.350 0.038 0.000 0.194 37 E C 1.563 178.180 176.600 0.028 0.000 0.997 37 E CA 1.333 57.747 56.400 0.023 0.000 0.801 37 E CB -0.320 29.425 29.700 0.075 0.000 0.746 37 E HN 0.557 nan 8.360 nan 0.000 0.450 38 D N 0.785 121.193 120.400 0.013 0.000 2.092 38 D HA -0.167 4.495 4.640 0.038 0.000 0.193 38 D C 2.036 178.341 176.300 0.010 0.000 0.994 38 D CA 1.209 55.218 54.000 0.014 0.000 0.828 38 D CB -0.276 40.527 40.800 0.005 0.000 0.963 38 D HN 0.244 nan 8.370 nan 0.000 0.450 39 Q N -0.382 119.417 119.800 -0.001 0.000 2.230 39 Q HA 0.048 4.410 4.340 0.038 0.000 0.202 39 Q C 2.295 178.298 176.000 0.004 0.000 0.963 39 Q CA 0.451 56.253 55.803 -0.002 0.000 0.866 39 Q CB 0.227 28.958 28.738 -0.012 0.000 0.931 39 Q HN 0.323 nan 8.270 nan 0.000 0.452 40 L N -0.829 120.399 121.223 0.009 0.000 2.477 40 L HA 0.148 4.511 4.340 0.038 0.000 0.220 40 L C 1.004 177.891 176.870 0.029 0.000 1.106 40 L CA 0.311 55.162 54.840 0.018 0.000 0.851 40 L CB -0.061 42.012 42.059 0.023 0.000 0.994 40 L HN 0.314 nan 8.230 nan 0.000 0.462 41 G N 1.131 109.950 108.800 0.031 0.000 2.338 41 G HA2 -0.122 3.861 3.960 0.038 0.000 0.296 41 G HA3 -0.122 3.861 3.960 0.038 0.000 0.296 41 G C 0.047 174.978 174.900 0.052 0.000 1.040 41 G CA 0.393 45.515 45.100 0.037 0.000 1.004 41 G HN 0.599 nan 8.290 nan 0.000 0.509 42 A N -0.929 121.932 122.820 0.068 0.000 2.588 42 A HA 0.886 5.228 4.320 0.038 0.000 0.290 42 A C 0.023 177.692 177.584 0.141 0.000 1.136 42 A CA -0.702 51.392 52.037 0.097 0.000 0.681 42 A CB 1.015 20.076 19.000 0.101 0.000 1.282 42 A HN 0.499 nan 8.150 nan 0.000 0.421 43 R N -0.073 120.542 120.500 0.192 0.000 2.390 43 R HA 0.548 4.910 4.340 0.038 0.000 0.291 43 R C -1.224 175.322 176.300 0.409 0.000 1.070 43 R CA -0.157 56.121 56.100 0.297 0.000 1.014 43 R CB 1.174 31.641 30.300 0.278 0.000 1.007 43 R HN 0.437 nan 8.270 nan 0.000 0.466 44 V N 2.075 122.219 119.914 0.385 0.000 2.540 44 V HA 0.493 4.635 4.120 0.038 0.000 0.302 44 V C 0.287 176.570 176.094 0.315 0.000 1.035 44 V CA -0.812 61.630 62.300 0.236 0.000 0.873 44 V CB 2.017 33.873 31.823 0.055 0.000 0.992 44 V HN 0.943 nan 8.190 nan 0.000 0.428 45 G N 2.775 111.517 108.800 -0.097 0.000 2.415 45 G HA2 0.623 4.605 3.960 0.038 0.000 0.327 45 G HA3 0.623 4.605 3.960 0.038 0.000 0.327 45 G C -1.834 173.100 174.900 0.056 0.000 1.182 45 G CA -0.412 44.659 45.100 -0.048 0.000 0.924 45 G HN 0.622 nan 8.290 nan 0.000 0.470 46 Y N 2.440 122.781 120.300 0.067 0.000 2.479 46 Y HA 0.671 5.242 4.550 0.034 0.000 0.338 46 Y C -1.395 174.545 175.900 0.067 0.000 1.055 46 Y CA -1.420 56.697 58.100 0.028 0.000 1.023 46 Y CB 1.680 40.158 38.460 0.029 0.000 1.287 46 Y HN 0.395 nan 8.280 nan 0.000 0.447 47 I N 4.955 125.181 120.570 -0.573 0.000 2.686 47 I HA 0.344 4.536 4.170 0.038 0.000 0.295 47 I C -1.132 174.599 176.117 -0.642 0.000 1.114 47 I CA -0.844 60.193 61.300 -0.439 0.000 1.038 47 I CB 2.334 40.227 38.000 -0.179 0.000 1.238 47 I HN 0.718 nan 8.210 nan 0.000 0.420 48 E N 4.680 124.637 120.200 -0.406 0.000 2.187 48 E HA 0.597 4.970 4.350 0.038 0.000 0.268 48 E C -1.359 175.158 176.600 -0.140 0.000 0.896 48 E CA -0.736 55.519 56.400 -0.242 0.000 0.766 48 E CB 3.242 32.859 29.700 -0.139 0.000 1.142 48 E HN 0.288 nan 8.360 nan 0.000 0.408 49 L N 2.658 123.816 121.223 -0.109 0.000 2.385 49 L HA 0.338 4.700 4.340 0.038 0.000 0.273 49 L C -1.002 175.823 176.870 -0.075 0.000 0.990 49 L CA -0.603 54.191 54.840 -0.077 0.000 0.821 49 L CB 1.841 43.867 42.059 -0.055 0.000 1.279 49 L HN 0.431 nan 8.230 nan 0.000 0.412 50 D N 2.697 123.051 120.400 -0.078 0.000 2.383 50 D HA 0.052 4.714 4.640 0.038 0.000 0.252 50 D C 0.912 177.183 176.300 -0.047 0.000 1.166 50 D CA -0.031 53.922 54.000 -0.078 0.000 0.879 50 D CB 1.095 41.848 40.800 -0.078 0.000 1.164 50 D HN 0.564 nan 8.370 nan 0.000 0.462 51 L N 4.611 125.814 121.223 -0.032 0.000 2.141 51 L HA -0.057 4.306 4.340 0.038 0.000 0.209 51 L C 1.392 178.248 176.870 -0.024 0.000 1.094 51 L CA 1.562 56.392 54.840 -0.017 0.000 0.763 51 L CB -0.616 41.442 42.059 -0.002 0.000 0.908 51 L HN 0.463 nan 8.230 nan 0.000 0.437 52 N N -0.707 117.974 118.700 -0.031 0.000 2.092 52 N HA -0.108 4.655 4.740 0.038 0.000 0.189 52 N C 1.938 177.430 175.510 -0.030 0.000 1.040 52 N CA 1.747 54.778 53.050 -0.031 0.000 0.845 52 N CB -0.442 38.025 38.487 -0.033 0.000 1.017 52 N HN 0.532 nan 8.380 nan 0.000 0.426 53 S N -1.280 114.400 115.700 -0.033 0.000 2.503 53 S HA 0.237 4.730 4.470 0.038 0.000 0.217 53 S C 1.508 176.089 174.600 -0.032 0.000 0.999 53 S CA 0.763 58.944 58.200 -0.032 0.000 0.914 53 S CB 0.296 63.476 63.200 -0.034 0.000 0.782 53 S HN 0.457 nan 8.310 nan 0.000 0.520 54 G N 1.587 110.366 108.800 -0.034 0.000 2.184 54 G HA2 -0.337 3.645 3.960 0.038 0.000 0.264 54 G HA3 -0.337 3.645 3.960 0.038 0.000 0.264 54 G C 0.032 174.910 174.900 -0.037 0.000 0.975 54 G CA 0.447 45.526 45.100 -0.034 0.000 0.642 54 G HN 0.761 nan 8.290 nan 0.000 0.536 55 K N 0.695 121.071 120.400 -0.040 0.000 2.489 55 K HA 0.305 4.648 4.320 0.038 0.000 0.278 55 K C 0.757 177.330 176.600 -0.044 0.000 1.000 55 K CA -0.411 55.852 56.287 -0.040 0.000 1.012 55 K CB 0.026 32.501 32.500 -0.041 0.000 0.903 55 K HN 0.289 nan 8.250 nan 0.000 0.485 56 I N 7.040 127.588 120.570 -0.037 0.000 2.505 56 I HA -0.104 4.089 4.170 0.038 0.000 0.287 56 I C 1.234 177.329 176.117 -0.035 0.000 1.104 56 I CA -0.019 61.260 61.300 -0.036 0.000 1.387 56 I CB 0.510 38.497 38.000 -0.021 0.000 1.404 56 I HN 0.679 nan 8.210 nan 0.000 0.528 57 L N 4.839 126.033 121.223 -0.048 0.000 2.162 57 L HA 0.097 4.460 4.340 0.038 0.000 0.205 57 L C 0.598 177.469 176.870 0.001 0.000 1.086 57 L CA 0.910 55.726 54.840 -0.040 0.000 0.778 57 L CB -0.164 41.850 42.059 -0.076 0.000 0.928 57 L HN 0.574 nan 8.230 nan 0.000 0.446 58 E N -0.617 119.595 120.200 0.020 0.000 2.363 58 E HA 0.416 4.788 4.350 0.038 0.000 0.281 58 E C -1.302 175.363 176.600 0.108 0.000 0.953 58 E CA -0.422 56.038 56.400 0.100 0.000 0.778 58 E CB 1.933 31.757 29.700 0.206 0.000 1.220 58 E HN 0.029 nan 8.360 nan 0.000 0.431 59 S N 2.177 117.985 115.700 0.180 0.000 2.556 59 S HA 0.819 5.312 4.470 0.038 0.000 0.271 59 S C -1.513 173.284 174.600 0.329 0.000 1.135 59 S CA -0.817 57.505 58.200 0.203 0.000 0.858 59 S CB 0.934 64.192 63.200 0.096 0.000 1.114 59 S HN 0.408 nan 8.310 nan 0.000 0.468 60 F N 2.267 122.321 119.950 0.173 0.000 2.607 60 F HA 0.559 5.106 4.527 0.034 0.000 0.322 60 F C 0.260 176.158 175.800 0.163 0.000 1.176 60 F CA -0.469 57.624 58.000 0.156 0.000 0.977 60 F CB 1.519 40.618 39.000 0.165 0.000 1.242 60 F HN 0.921 nan 8.300 nan 0.000 0.465 61 R N 3.999 124.470 120.500 -0.049 0.000 3.333 61 R HA -0.161 4.202 4.340 0.038 0.000 0.256 61 R C -2.189 174.228 176.300 0.195 0.000 1.010 61 R CA 0.593 56.752 56.100 0.099 0.000 0.680 61 R CB -1.361 29.105 30.300 0.276 0.000 1.102 61 R HN 0.473 nan 8.270 nan 0.000 0.440 62 P HA -0.178 nan 4.420 nan 0.000 0.218 62 P C 0.324 177.697 177.300 0.121 0.000 1.148 62 P CA 1.377 64.548 63.100 0.118 0.000 0.822 62 P CB 0.227 31.966 31.700 0.066 0.000 0.784 63 E N -0.537 119.720 120.200 0.096 0.000 2.651 63 E HA 0.139 4.512 4.350 0.038 0.000 0.208 63 E C 0.047 176.688 176.600 0.068 0.000 0.997 63 E CA -0.165 56.279 56.400 0.072 0.000 1.020 63 E CB 0.414 30.134 29.700 0.033 0.000 1.052 63 E HN 0.463 nan 8.360 nan 0.000 0.465 64 E N 1.093 121.365 120.200 0.120 0.000 2.283 64 E HA 0.342 4.715 4.350 0.038 0.000 0.267 64 E C -0.075 176.543 176.600 0.030 0.000 1.045 64 E CA -0.510 55.910 56.400 0.033 0.000 0.884 64 E CB 1.434 31.123 29.700 -0.018 0.000 1.106 64 E HN -0.051 nan 8.360 nan 0.000 0.408 65 R N 1.234 121.624 120.500 -0.182 0.000 2.349 65 R HA 0.453 4.815 4.340 0.038 0.000 0.299 65 R C -0.930 175.084 176.300 -0.478 0.000 1.027 65 R CA -0.264 55.733 56.100 -0.172 0.000 0.958 65 R CB 0.617 30.838 30.300 -0.131 0.000 1.047 65 R HN 0.321 nan 8.270 nan 0.000 0.468 66 F N 2.029 121.887 119.950 -0.154 0.000 2.588 66 F HA 0.370 4.920 4.527 0.038 0.000 0.310 66 F C -2.101 173.531 175.800 -0.280 0.000 1.082 66 F CA -2.886 54.996 58.000 -0.195 0.000 0.929 66 F CB 1.796 40.631 39.000 -0.275 0.000 1.254 66 F HN 0.301 nan 8.300 nan 0.000 0.455 67 P HA 0.168 nan 4.420 nan 0.000 0.265 67 P C 0.493 177.749 177.300 -0.073 0.000 1.193 67 P CA 0.255 63.341 63.100 -0.023 0.000 0.765 67 P CB 0.565 32.290 31.700 0.042 0.000 0.823 68 M N 2.014 121.590 119.600 -0.040 0.000 2.288 68 M HA -0.066 4.437 4.480 0.038 0.000 0.266 68 M C 0.934 177.380 176.300 0.243 0.000 1.072 68 M CA 1.247 56.597 55.300 0.083 0.000 1.132 68 M CB -0.454 32.235 32.600 0.147 0.000 1.386 68 M HN 0.430 nan 8.290 nan 0.000 0.432 69 M N -1.484 118.227 119.600 0.186 0.000 7.319 69 M HA -0.356 4.146 4.480 0.038 0.000 0.097 69 M C 1.052 177.549 176.300 0.329 0.000 0.480 69 M CA 1.203 56.633 55.300 0.216 0.000 1.311 69 M CB -1.383 31.326 32.600 0.181 0.000 0.421 69 M HN 0.003 nan 8.290 nan 0.000 0.169 70 S N -0.155 115.687 115.700 0.235 0.000 2.547 70 S HA -0.072 4.421 4.470 0.038 0.000 0.235 70 S C 1.622 176.268 174.600 0.077 0.000 0.980 70 S CA 1.357 59.656 58.200 0.164 0.000 0.941 70 S CB -0.718 62.526 63.200 0.073 0.000 0.763 70 S HN 0.796 nan 8.310 nan 0.000 0.532 71 T N 0.515 115.169 114.554 0.167 0.000 2.897 71 T HA -0.177 4.196 4.350 0.038 0.000 0.271 71 T C 1.555 176.336 174.700 0.134 0.000 1.084 71 T CA 1.142 63.328 62.100 0.143 0.000 1.123 71 T CB -0.884 68.123 68.868 0.232 0.000 0.865 71 T HN 0.588 nan 8.240 nan 0.000 0.496 72 F N 1.806 121.806 119.950 0.083 0.000 2.333 72 F HA 0.225 4.774 4.527 0.037 0.000 0.300 72 F C 1.923 177.740 175.800 0.028 0.000 1.083 72 F CA 0.385 58.417 58.000 0.053 0.000 1.395 72 F CB -0.476 38.538 39.000 0.023 0.000 1.056 72 F HN 0.052 nan 8.300 nan 0.000 0.529 73 K N 0.775 120.656 120.400 -0.865 0.000 2.211 73 K HA -0.062 4.281 4.320 0.038 0.000 0.203 73 K C 2.042 178.435 176.600 -0.346 0.000 1.050 73 K CA 1.194 56.976 56.287 -0.841 0.000 0.945 73 K CB -0.290 31.826 32.500 -0.640 0.000 0.732 73 K HN 0.283 nan 8.250 nan 0.000 0.451 74 V N 1.772 121.587 119.914 -0.164 0.000 2.295 74 V HA -0.238 3.904 4.120 0.038 0.000 0.246 74 V C 2.124 178.227 176.094 0.015 0.000 1.049 74 V CA 1.592 63.876 62.300 -0.026 0.000 1.024 74 V CB -0.393 31.453 31.823 0.038 0.000 0.648 74 V HN 0.292 nan 8.190 nan 0.000 0.447 75 L N -0.706 120.544 121.223 0.045 0.000 2.083 75 L HA -0.175 4.188 4.340 0.038 0.000 0.209 75 L C 2.503 179.393 176.870 0.034 0.000 1.083 75 L CA 1.244 56.154 54.840 0.117 0.000 0.752 75 L CB -0.735 41.442 42.059 0.197 0.000 0.899 75 L HN 0.362 nan 8.230 nan 0.000 0.433 76 L N 0.011 121.222 121.223 -0.020 0.000 1.989 76 L HA -0.230 4.132 4.340 0.038 0.000 0.211 76 L C 2.504 179.298 176.870 -0.127 0.000 1.071 76 L CA 1.951 56.748 54.840 -0.071 0.000 0.749 76 L CB -0.759 41.224 42.059 -0.125 0.000 0.890 76 L HN 0.224 nan 8.230 nan 0.000 0.431 77 c N 0.329 118.863 118.600 -0.110 0.000 2.432 77 c HA 0.029 4.622 4.570 0.038 0.000 0.280 77 c C 2.768 176.873 174.090 0.026 0.000 1.353 77 c CA 0.362 56.664 56.329 -0.045 0.000 1.766 77 c CB -1.968 40.506 42.510 -0.059 0.000 1.924 77 c HN 0.797 nan 8.230 nan 0.000 0.509 78 G N 0.745 109.551 108.800 0.010 0.000 2.446 78 G HA2 -0.112 3.871 3.960 0.038 0.000 0.217 78 G HA3 -0.112 3.871 3.960 0.038 0.000 0.217 78 G C 1.883 176.641 174.900 -0.237 0.000 1.168 78 G CA 1.065 46.175 45.100 0.016 0.000 0.771 78 G HN 0.595 nan 8.290 nan 0.000 0.551 79 A N -0.018 122.430 122.820 -0.620 0.000 1.933 79 A HA 0.110 4.452 4.320 0.038 0.000 0.218 79 A C 2.606 179.936 177.584 -0.423 0.000 1.175 79 A CA 1.758 53.160 52.037 -1.059 0.000 0.628 79 A CB -0.544 17.833 19.000 -1.038 0.000 0.814 79 A HN 0.263 nan 8.150 nan 0.000 0.444 80 V N 0.080 119.862 119.914 -0.220 0.000 2.295 80 V HA -0.269 3.873 4.120 0.038 0.000 0.246 80 V C 2.543 178.622 176.094 -0.026 0.000 1.049 80 V CA 2.058 64.306 62.300 -0.088 0.000 1.024 80 V CB -0.758 31.040 31.823 -0.042 0.000 0.648 80 V HN 0.580 nan 8.190 nan 0.000 0.447 81 L N -0.209 121.022 121.223 0.013 0.000 2.141 81 L HA -0.135 4.228 4.340 0.038 0.000 0.209 81 L C 2.691 179.582 176.870 0.034 0.000 1.094 81 L CA 1.570 56.441 54.840 0.051 0.000 0.763 81 L CB -0.591 41.519 42.059 0.084 0.000 0.908 81 L HN 0.372 nan 8.230 nan 0.000 0.437 82 S N 0.106 115.816 115.700 0.016 0.000 2.368 82 S HA -0.188 4.304 4.470 0.038 0.000 0.225 82 S C 2.142 176.775 174.600 0.056 0.000 1.030 82 S CA 1.324 59.573 58.200 0.081 0.000 0.999 82 S CB -0.051 63.264 63.200 0.191 0.000 0.844 82 S HN 0.353 nan 8.310 nan 0.000 0.459 83 R N 0.044 120.551 120.500 0.012 0.000 2.092 83 R HA 0.011 4.374 4.340 0.038 0.000 0.231 83 R C 2.245 178.562 176.300 0.028 0.000 1.119 83 R CA 1.355 57.467 56.100 0.021 0.000 0.970 83 R CB -0.488 29.812 30.300 -0.000 0.000 0.864 83 R HN 0.307 nan 8.270 nan 0.000 0.440 84 V N 1.567 121.498 119.914 0.028 0.000 2.295 84 V HA -0.241 3.901 4.120 0.038 0.000 0.246 84 V C 1.501 177.613 176.094 0.030 0.000 1.049 84 V CA 1.944 64.263 62.300 0.031 0.000 1.024 84 V CB -0.415 31.431 31.823 0.039 0.000 0.648 84 V HN 0.255 nan 8.190 nan 0.000 0.447 85 D N 0.730 121.151 120.400 0.034 0.000 2.149 85 D HA -0.124 4.539 4.640 0.038 0.000 0.198 85 D C 1.927 178.248 176.300 0.035 0.000 0.990 85 D CA 1.707 55.727 54.000 0.034 0.000 0.839 85 D CB -0.242 40.584 40.800 0.043 0.000 0.948 85 D HN 0.487 nan 8.370 nan 0.000 0.460 86 A N -0.503 122.342 122.820 0.041 0.000 2.278 86 A HA 0.437 4.779 4.320 0.038 0.000 0.212 86 A C 1.696 179.299 177.584 0.032 0.000 1.213 86 A CA 0.883 52.944 52.037 0.039 0.000 0.840 86 A CB -0.262 18.767 19.000 0.049 0.000 0.866 86 A HN 0.228 nan 8.150 nan 0.000 0.489 87 G N -1.196 107.621 108.800 0.028 0.000 2.153 87 G HA2 -0.276 3.707 3.960 0.038 0.000 0.252 87 G HA3 -0.276 3.707 3.960 0.038 0.000 0.252 87 G C 0.721 175.636 174.900 0.026 0.000 0.994 87 G CA 0.641 45.756 45.100 0.025 0.000 0.698 87 G HN 0.389 nan 8.290 nan 0.000 0.521 88 Q N -0.585 119.232 119.800 0.028 0.000 2.408 88 Q HA 0.324 4.687 4.340 0.038 0.000 0.205 88 Q C 0.865 176.880 176.000 0.025 0.000 0.919 88 Q CA 1.180 57.000 55.803 0.027 0.000 0.932 88 Q CB 0.718 29.474 28.738 0.030 0.000 1.058 88 Q HN 0.762 nan 8.270 nan 0.000 0.517 89 E N -0.321 119.894 120.200 0.025 0.000 2.412 89 E HA 0.381 4.754 4.350 0.038 0.000 0.279 89 E C -1.660 174.956 176.600 0.027 0.000 0.984 89 E CA -0.437 55.978 56.400 0.024 0.000 0.788 89 E CB 1.174 30.887 29.700 0.021 0.000 1.277 89 E HN -0.229 nan 8.360 nan 0.000 0.455 90 Q N 2.074 121.890 119.800 0.028 0.000 2.337 90 Q HA 0.450 4.812 4.340 0.038 0.000 0.270 90 Q C 0.343 176.365 176.000 0.036 0.000 1.043 90 Q CA -0.339 55.482 55.803 0.029 0.000 0.794 90 Q CB 1.919 30.672 28.738 0.025 0.000 1.281 90 Q HN 0.630 nan 8.270 nan 0.000 0.446 91 L N 0.618 121.869 121.223 0.047 0.000 2.187 91 L HA -0.106 4.257 4.340 0.038 0.000 0.213 91 L C 1.547 178.446 176.870 0.049 0.000 1.100 91 L CA 1.589 56.470 54.840 0.068 0.000 0.765 91 L CB -0.047 42.065 42.059 0.088 0.000 0.904 91 L HN 0.930 nan 8.230 nan 0.000 0.437 92 G N -0.929 107.890 108.800 0.033 0.000 3.042 92 G HA2 -0.038 3.945 3.960 0.038 0.000 0.212 92 G HA3 -0.038 3.945 3.960 0.038 0.000 0.212 92 G C 0.752 175.659 174.900 0.011 0.000 1.166 92 G CA -0.476 44.636 45.100 0.021 0.000 0.767 92 G HN 0.146 nan 8.290 nan 0.000 0.546 93 R N 0.844 121.352 120.500 0.013 0.000 2.522 93 R HA 0.197 4.559 4.340 0.038 0.000 0.284 93 R C 0.133 176.424 176.300 -0.015 0.000 1.032 93 R CA -0.403 55.702 56.100 0.008 0.000 1.049 93 R CB 0.299 30.608 30.300 0.016 0.000 0.956 93 R HN 0.124 nan 8.270 nan 0.000 0.422 94 R N 4.942 125.426 120.500 -0.028 0.000 2.254 94 R HA 0.269 4.632 4.340 0.038 0.000 0.318 94 R C -0.601 175.608 176.300 -0.151 0.000 1.031 94 R CA -0.327 55.710 56.100 -0.105 0.000 0.905 94 R CB 0.665 30.896 30.300 -0.115 0.000 1.050 94 R HN 0.572 nan 8.270 nan 0.000 0.456 95 I N 4.862 125.325 120.570 -0.179 0.000 2.354 95 I HA 0.277 4.470 4.170 0.038 0.000 0.292 95 I C -0.004 176.010 176.117 -0.172 0.000 0.989 95 I CA -0.771 60.475 61.300 -0.090 0.000 1.188 95 I CB 1.344 39.353 38.000 0.016 0.000 1.342 95 I HN 0.566 nan 8.210 nan 0.000 0.457 96 H N 5.972 125.120 119.070 0.130 0.000 2.567 96 H HA 0.576 5.155 4.556 0.038 0.000 0.345 96 H C -1.117 174.318 175.328 0.178 0.000 1.169 96 H CA -0.252 55.833 56.048 0.061 0.000 1.227 96 H CB 2.181 31.934 29.762 -0.016 0.000 1.607 96 H HN 0.550 nan 8.280 nan 0.000 0.534 97 Y N -2.084 118.296 120.300 0.134 0.000 2.853 97 Y HA 0.588 5.161 4.550 0.038 0.000 0.326 97 Y C -1.159 174.778 175.900 0.061 0.000 1.384 97 Y CA -1.048 57.097 58.100 0.074 0.000 1.077 97 Y CB 0.688 39.175 38.460 0.044 0.000 1.395 97 Y HN 0.456 nan 8.280 nan 0.000 0.451 98 S N -0.504 115.313 115.700 0.195 0.000 2.704 98 S HA 0.225 4.717 4.470 0.038 0.000 0.296 98 S C 0.311 174.985 174.600 0.124 0.000 1.138 98 S CA -0.621 57.626 58.200 0.079 0.000 0.875 98 S CB 1.819 65.050 63.200 0.051 0.000 1.151 98 S HN 0.775 nan 8.310 nan 0.000 0.500 99 Q N 1.183 121.021 119.800 0.064 0.000 2.135 99 Q HA -0.169 4.193 4.340 0.038 0.000 0.204 99 Q C 1.626 177.662 176.000 0.060 0.000 0.981 99 Q CA 1.952 57.792 55.803 0.062 0.000 0.856 99 Q CB -0.178 28.577 28.738 0.030 0.000 0.902 99 Q HN 0.608 nan 8.270 nan 0.000 0.425 100 R N -0.086 120.442 120.500 0.046 0.000 2.316 100 R HA 0.048 4.410 4.340 0.038 0.000 0.202 100 R C 0.878 177.197 176.300 0.032 0.000 1.029 100 R CA 1.241 57.358 56.100 0.030 0.000 1.018 100 R CB -0.238 30.070 30.300 0.014 0.000 0.888 100 R HN 0.227 nan 8.270 nan 0.000 0.471 101 D N 0.678 121.117 120.400 0.064 0.000 2.333 101 D HA 0.056 4.718 4.640 0.038 0.000 0.208 101 D C 0.203 176.525 176.300 0.037 0.000 0.984 101 D CA 0.276 54.306 54.000 0.050 0.000 0.873 101 D CB 0.175 41.035 40.800 0.101 0.000 0.935 101 D HN 0.211 nan 8.370 nan 0.000 0.521 102 L N 1.978 123.237 121.223 0.060 0.000 2.462 102 L HA 0.083 4.445 4.340 0.038 0.000 0.272 102 L C 0.649 177.536 176.870 0.029 0.000 1.166 102 L CA -0.352 54.513 54.840 0.041 0.000 0.880 102 L CB 0.771 42.866 42.059 0.060 0.000 1.142 102 L HN -0.167 nan 8.230 nan 0.000 0.473 103 V N 0.419 120.348 119.914 0.026 0.000 3.193 103 V HA 0.440 4.583 4.120 0.038 0.000 0.320 103 V C 0.066 176.193 176.094 0.055 0.000 1.112 103 V CA -1.121 61.205 62.300 0.043 0.000 1.026 103 V CB 1.540 33.398 31.823 0.058 0.000 1.128 103 V HN 0.862 nan 8.190 nan 0.000 0.452 104 E N 0.843 121.088 120.200 0.075 0.000 2.568 104 E HA -0.094 4.279 4.350 0.038 0.000 0.262 104 E C -0.395 176.309 176.600 0.173 0.000 0.961 104 E CA 0.174 56.639 56.400 0.108 0.000 0.945 104 E CB -0.221 29.543 29.700 0.105 0.000 0.924 104 E HN 1.255 nan 8.360 nan 0.000 0.467 105 Y N 2.030 122.344 120.300 0.023 0.000 2.944 105 Y HA -0.255 4.318 4.550 0.038 0.000 0.136 105 Y C -1.246 174.663 175.900 0.014 0.000 1.830 105 Y CA 1.061 59.173 58.100 0.019 0.000 0.957 105 Y CB -1.255 37.218 38.460 0.022 0.000 1.558 105 Y HN 0.537 nan 8.280 nan 0.000 0.345 106 S N 5.723 121.213 115.700 -0.349 0.000 2.300 106 S HA 0.236 4.728 4.470 0.038 0.000 0.172 106 S C -1.476 172.943 174.600 -0.302 0.000 1.484 106 S CA -0.183 57.839 58.200 -0.296 0.000 1.265 106 S CB 1.082 64.212 63.200 -0.116 0.000 1.313 106 S HN 0.463 nan 8.310 nan 0.000 0.387 107 P HA -0.042 nan 4.420 nan 0.000 0.218 107 P C 1.250 178.466 177.300 -0.141 0.000 1.149 107 P CA 0.822 63.747 63.100 -0.292 0.000 0.817 107 P CB 0.119 31.614 31.700 -0.342 0.000 0.785 108 V N 0.222 120.068 119.914 -0.114 0.000 2.492 108 V HA -0.099 4.044 4.120 0.038 0.000 0.241 108 V C 2.694 178.851 176.094 0.104 0.000 1.041 108 V CA 2.300 64.607 62.300 0.011 0.000 1.057 108 V CB -1.974 29.856 31.823 0.012 0.000 0.711 108 V HN 0.201 nan 8.190 nan 0.000 0.468 109 T N 0.294 114.871 114.554 0.038 0.000 2.962 109 T HA -0.190 4.182 4.350 0.038 0.000 0.270 109 T C 1.572 176.395 174.700 0.205 0.000 1.088 109 T CA 1.415 63.596 62.100 0.136 0.000 1.127 109 T CB -0.429 68.374 68.868 -0.107 0.000 0.883 109 T HN 0.783 nan 8.240 nan 0.000 0.493 110 E N 1.579 121.820 120.200 0.068 0.000 2.418 110 E HA -0.072 4.301 4.350 0.038 0.000 0.197 110 E C 1.669 178.273 176.600 0.006 0.000 1.026 110 E CA 0.507 56.941 56.400 0.057 0.000 0.862 110 E CB -0.217 29.484 29.700 0.002 0.000 0.799 110 E HN 0.449 nan 8.360 nan 0.000 0.518 111 K N 0.085 120.448 120.400 -0.060 0.000 2.404 111 K HA 0.084 4.427 4.320 0.038 0.000 0.194 111 K C 0.286 176.604 176.600 -0.469 0.000 1.023 111 K CA 0.115 56.248 56.287 -0.257 0.000 1.094 111 K CB 0.390 32.681 32.500 -0.348 0.000 0.841 111 K HN 0.296 nan 8.250 nan 0.000 0.523 112 H N -0.006 119.097 119.070 0.057 0.000 2.665 112 H HA 0.168 4.746 4.556 0.038 0.000 0.248 112 H C 1.346 176.584 175.328 -0.150 0.000 1.175 112 H CA -0.154 55.903 56.048 0.015 0.000 0.952 112 H CB 0.394 30.206 29.762 0.084 0.000 1.883 112 H HN 0.020 nan 8.280 nan 0.000 0.623 113 L N 0.160 121.312 121.223 -0.118 0.000 2.012 113 L HA -0.164 4.199 4.340 0.038 0.000 0.210 113 L C 2.268 179.011 176.870 -0.211 0.000 1.073 113 L CA 1.733 56.385 54.840 -0.314 0.000 0.748 113 L CB -0.412 41.567 42.059 -0.134 0.000 0.891 113 L HN 0.168 nan 8.230 nan 0.000 0.431 114 T N -1.399 113.101 114.554 -0.091 0.000 2.737 114 T HA -0.155 4.217 4.350 0.038 0.000 0.265 114 T C 1.402 176.112 174.700 0.016 0.000 1.038 114 T CA 1.496 63.575 62.100 -0.036 0.000 1.144 114 T CB -0.188 68.665 68.868 -0.024 0.000 0.866 114 T HN 0.259 nan 8.240 nan 0.000 0.434 115 D N 0.206 120.639 120.400 0.055 0.000 2.249 115 D HA 0.281 4.944 4.640 0.038 0.000 0.205 115 D C 1.288 177.625 176.300 0.062 0.000 0.962 115 D CA 0.976 55.043 54.000 0.112 0.000 0.860 115 D CB -0.372 40.583 40.800 0.258 0.000 0.955 115 D HN 0.511 nan 8.370 nan 0.000 0.505 116 G N 0.125 108.917 108.800 -0.013 0.000 2.888 116 G HA2 -0.218 3.764 3.960 0.038 0.000 0.441 116 G HA3 -0.218 3.764 3.960 0.038 0.000 0.441 116 G C -0.439 174.424 174.900 -0.061 0.000 1.461 116 G CA -0.154 44.859 45.100 -0.145 0.000 0.897 116 G HN 0.115 nan 8.290 nan 0.000 0.547 117 M N 0.488 120.062 119.600 -0.043 0.000 2.501 117 M HA 0.482 4.984 4.480 0.038 0.000 0.293 117 M C 0.683 176.923 176.300 -0.101 0.000 1.192 117 M CA -0.409 54.828 55.300 -0.105 0.000 0.886 117 M CB 2.629 35.184 32.600 -0.075 0.000 1.710 117 M HN 1.093 nan 8.290 nan 0.000 0.457 118 T N -1.258 113.238 114.554 -0.098 0.000 2.788 118 T HA 0.299 4.672 4.350 0.038 0.000 0.287 118 T C 1.123 175.792 174.700 -0.051 0.000 1.007 118 T CA -0.852 61.212 62.100 -0.060 0.000 1.005 118 T CB 0.870 69.719 68.868 -0.032 0.000 1.012 118 T HN 0.411 nan 8.240 nan 0.000 0.530 119 V N 1.229 121.127 119.914 -0.026 0.000 2.282 119 V HA -0.181 3.962 4.120 0.038 0.000 0.249 119 V C 3.014 179.094 176.094 -0.024 0.000 1.057 119 V CA 2.347 64.632 62.300 -0.025 0.000 1.032 119 V CB -1.037 30.790 31.823 0.007 0.000 0.645 119 V HN 0.941 nan 8.190 nan 0.000 0.447 120 R N -0.019 120.512 120.500 0.053 0.000 2.081 120 R HA -0.207 4.156 4.340 0.038 0.000 0.235 120 R C 2.293 178.609 176.300 0.026 0.000 1.131 120 R CA 2.045 58.245 56.100 0.167 0.000 0.960 120 R CB -0.205 30.224 30.300 0.215 0.000 0.856 120 R HN 0.645 nan 8.270 nan 0.000 0.436 121 E N 0.279 120.459 120.200 -0.033 0.000 2.106 121 E HA -0.178 4.195 4.350 0.038 0.000 0.192 121 E C 2.084 178.576 176.600 -0.179 0.000 0.984 121 E CA 1.171 57.514 56.400 -0.094 0.000 0.806 121 E CB -0.038 29.590 29.700 -0.121 0.000 0.750 121 E HN 0.362 nan 8.360 nan 0.000 0.458 122 L N 0.162 121.273 121.223 -0.186 0.000 2.056 122 L HA -0.191 4.172 4.340 0.038 0.000 0.207 122 L C 2.556 179.216 176.870 -0.349 0.000 1.078 122 L CA 0.667 55.374 54.840 -0.221 0.000 0.749 122 L CB -0.301 41.654 42.059 -0.172 0.000 0.901 122 L HN 0.295 nan 8.230 nan 0.000 0.433 123 c N -1.288 117.008 118.600 -0.506 0.000 2.429 123 c HA -0.171 4.422 4.570 0.038 0.000 0.277 123 c C 3.355 176.767 174.090 -1.129 0.000 1.262 123 c CA 1.350 57.138 56.329 -0.901 0.000 1.733 123 c CB -0.521 41.156 42.510 -1.387 0.000 2.010 123 c HN 0.575 nan 8.230 nan 0.000 0.483 124 S N 0.487 115.572 115.700 -1.026 0.000 2.370 124 S HA -0.165 4.327 4.470 0.038 0.000 0.226 124 S C 2.006 176.390 174.600 -0.359 0.000 1.033 124 S CA 1.803 59.595 58.200 -0.681 0.000 1.011 124 S CB -0.290 62.789 63.200 -0.200 0.000 0.852 124 S HN 0.631 nan 8.310 nan 0.000 0.457 125 A N 1.040 123.693 122.820 -0.278 0.000 1.930 125 A HA 0.294 4.637 4.320 0.038 0.000 0.217 125 A C 2.436 179.914 177.584 -0.177 0.000 1.175 125 A CA 1.699 53.631 52.037 -0.176 0.000 0.627 125 A CB -1.258 17.655 19.000 -0.144 0.000 0.815 125 A HN 0.731 nan 8.150 nan 0.000 0.443 126 A N -0.139 122.534 122.820 -0.245 0.000 1.873 126 A HA -0.032 4.311 4.320 0.038 0.000 0.215 126 A C 2.125 179.591 177.584 -0.197 0.000 1.186 126 A CA 1.569 53.475 52.037 -0.218 0.000 0.616 126 A CB -0.493 18.338 19.000 -0.281 0.000 0.823 126 A HN 0.478 nan 8.150 nan 0.000 0.442 127 I N -0.413 120.005 120.570 -0.253 0.000 2.339 127 I HA -0.138 4.055 4.170 0.038 0.000 0.245 127 I C 2.736 178.807 176.117 -0.076 0.000 1.096 127 I CA 1.712 62.916 61.300 -0.159 0.000 1.408 127 I CB -0.251 37.663 38.000 -0.144 0.000 1.092 127 I HN 0.526 nan 8.210 nan 0.000 0.423 128 T N -2.137 112.369 114.554 -0.080 0.000 3.054 128 T HA 0.065 4.438 4.350 0.038 0.000 0.259 128 T C 1.497 176.202 174.700 0.007 0.000 1.092 128 T CA 0.494 62.586 62.100 -0.013 0.000 1.121 128 T CB 0.254 69.128 68.868 0.009 0.000 0.912 128 T HN 0.025 nan 8.240 nan 0.000 0.489 129 M N 0.440 120.041 119.600 0.003 0.000 2.306 129 M HA 0.436 4.939 4.480 0.038 0.000 0.292 129 M C 1.016 177.422 176.300 0.175 0.000 1.018 129 M CA -0.008 55.332 55.300 0.067 0.000 1.007 129 M CB -0.075 32.529 32.600 0.005 0.000 1.510 129 M HN 0.361 nan 8.290 nan 0.000 0.537 130 S N 2.388 118.150 115.700 0.102 0.000 3.587 130 S HA -0.137 4.355 4.470 0.038 0.000 0.337 130 S C 0.120 174.864 174.600 0.240 0.000 1.119 130 S CA 0.467 58.759 58.200 0.152 0.000 0.976 130 S CB -1.226 62.067 63.200 0.155 0.000 0.922 130 S HN 0.640 nan 8.310 nan 0.000 0.503 131 D N 0.710 121.140 120.400 0.049 0.000 2.401 131 D HA 0.120 4.783 4.640 0.038 0.000 0.254 131 D C 1.215 177.514 176.300 -0.001 0.000 1.192 131 D CA -0.112 53.853 54.000 -0.058 0.000 0.885 131 D CB 0.404 41.121 40.800 -0.137 0.000 1.147 131 D HN 0.328 nan 8.370 nan 0.000 0.478 132 N N 2.033 120.769 118.700 0.059 0.000 2.250 132 N HA -0.093 4.670 4.740 0.038 0.000 0.181 132 N C 1.519 177.057 175.510 0.047 0.000 1.017 132 N CA 0.875 53.986 53.050 0.102 0.000 0.866 132 N CB -0.018 38.562 38.487 0.155 0.000 0.985 132 N HN 0.419 nan 8.380 nan 0.000 0.429 133 T N 0.784 115.323 114.554 -0.023 0.000 2.821 133 T HA -0.004 4.369 4.350 0.038 0.000 0.267 133 T C 1.933 176.555 174.700 -0.130 0.000 1.046 133 T CA 1.174 63.227 62.100 -0.079 0.000 1.139 133 T CB -0.269 68.509 68.868 -0.149 0.000 0.871 133 T HN 0.289 nan 8.240 nan 0.000 0.454 134 A N 1.609 124.340 122.820 -0.150 0.000 1.908 134 A HA 0.066 4.408 4.320 0.038 0.000 0.218 134 A C 2.650 180.172 177.584 -0.104 0.000 1.181 134 A CA 1.941 53.879 52.037 -0.165 0.000 0.627 134 A CB -1.150 17.746 19.000 -0.173 0.000 0.818 134 A HN 0.508 nan 8.150 nan 0.000 0.445 135 A N 0.157 122.944 122.820 -0.054 0.000 1.908 135 A HA -0.229 4.113 4.320 0.038 0.000 0.218 135 A C 1.947 179.601 177.584 0.116 0.000 1.181 135 A CA 1.984 54.025 52.037 0.006 0.000 0.627 135 A CB -0.654 18.382 19.000 0.060 0.000 0.818 135 A HN 0.543 nan 8.150 nan 0.000 0.445 136 N N 0.002 118.797 118.700 0.159 0.000 2.188 136 N HA -0.058 4.704 4.740 0.038 0.000 0.184 136 N C 1.639 177.290 175.510 0.235 0.000 1.018 136 N CA 1.226 54.454 53.050 0.296 0.000 0.858 136 N CB -0.489 38.158 38.487 0.266 0.000 0.989 136 N HN 0.520 nan 8.380 nan 0.000 0.426 137 L N 0.407 121.667 121.223 0.061 0.000 2.017 137 L HA -0.118 4.245 4.340 0.038 0.000 0.208 137 L C 2.146 179.045 176.870 0.048 0.000 1.073 137 L CA 0.885 55.739 54.840 0.022 0.000 0.745 137 L CB -0.474 41.521 42.059 -0.106 0.000 0.894 137 L HN 0.124 nan 8.230 nan 0.000 0.432 138 L N -0.703 120.524 121.223 0.007 0.000 2.083 138 L HA -0.230 4.133 4.340 0.038 0.000 0.209 138 L C 2.524 179.405 176.870 0.020 0.000 1.083 138 L CA 1.041 55.874 54.840 -0.011 0.000 0.752 138 L CB -0.429 41.587 42.059 -0.072 0.000 0.899 138 L HN 0.258 nan 8.230 nan 0.000 0.433 139 L N -0.693 120.562 121.223 0.052 0.000 2.079 139 L HA -0.231 4.132 4.340 0.038 0.000 0.210 139 L C 2.629 179.544 176.870 0.073 0.000 1.081 139 L CA 1.552 56.376 54.840 -0.026 0.000 0.752 139 L CB -0.709 41.207 42.059 -0.239 0.000 0.896 139 L HN 0.298 nan 8.230 nan 0.000 0.433 140 T N -1.410 113.303 114.554 0.266 0.000 2.746 140 T HA -0.209 4.164 4.350 0.038 0.000 0.267 140 T C 1.907 176.690 174.700 0.138 0.000 1.039 140 T CA 1.942 64.212 62.100 0.283 0.000 1.142 140 T CB -0.492 68.524 68.868 0.247 0.000 0.866 140 T HN 0.587 nan 8.240 nan 0.000 0.444 141 T N 1.770 116.375 114.554 0.084 0.000 2.803 141 T HA -0.099 4.274 4.350 0.038 0.000 0.269 141 T C 1.904 176.624 174.700 0.032 0.000 1.052 141 T CA 1.376 63.505 62.100 0.048 0.000 1.136 141 T CB -0.825 68.057 68.868 0.023 0.000 0.864 141 T HN 0.697 nan 8.240 nan 0.000 0.467 142 I N -2.773 117.806 120.570 0.016 0.000 3.883 142 I HA 0.636 4.829 4.170 0.038 0.000 0.326 142 I C 1.566 177.690 176.117 0.012 0.000 1.283 142 I CA 0.115 61.411 61.300 -0.007 0.000 1.161 142 I CB -0.123 37.841 38.000 -0.060 0.000 1.012 142 I HN 0.385 nan 8.210 nan 0.000 0.421 143 G N 0.704 109.529 108.800 0.041 0.000 2.168 143 G HA2 0.098 4.081 3.960 0.038 0.000 0.197 143 G HA3 0.098 4.081 3.960 0.038 0.000 0.197 143 G C 0.694 175.623 174.900 0.050 0.000 0.997 143 G CA -0.310 44.824 45.100 0.057 0.000 0.658 143 G HN 1.498 nan 8.290 nan 0.000 0.513 144 G N -0.773 108.017 108.800 -0.018 0.000 2.728 144 G HA2 0.158 4.141 3.960 0.038 0.000 0.294 144 G HA3 0.158 4.141 3.960 0.038 0.000 0.294 144 G C -0.925 173.788 174.900 -0.312 0.000 1.342 144 G CA 0.218 45.181 45.100 -0.230 0.000 0.866 144 G HN 0.571 nan 8.290 nan 0.000 0.534 145 P HA -0.082 nan 4.420 nan 0.000 0.216 145 P C 1.879 179.082 177.300 -0.162 0.000 1.150 145 P CA 2.031 64.907 63.100 -0.374 0.000 0.843 145 P CB -0.044 31.377 31.700 -0.465 0.000 0.787 146 K N -0.585 119.758 120.400 -0.094 0.000 2.103 146 K HA -0.154 4.188 4.320 0.038 0.000 0.207 146 K C 1.946 178.542 176.600 -0.006 0.000 1.048 146 K CA 1.112 57.380 56.287 -0.032 0.000 0.930 146 K CB -0.235 32.265 32.500 -0.001 0.000 0.716 146 K HN 0.157 nan 8.250 nan 0.000 0.444 147 E N 0.516 120.713 120.200 -0.004 0.000 2.230 147 E HA -0.096 4.277 4.350 0.038 0.000 0.192 147 E C 1.931 178.574 176.600 0.073 0.000 0.987 147 E CA 0.406 56.828 56.400 0.037 0.000 0.841 147 E CB -0.033 29.687 29.700 0.033 0.000 0.783 147 E HN 0.130 nan 8.360 nan 0.000 0.481 148 L N 1.295 122.533 121.223 0.025 0.000 2.046 148 L HA -0.115 4.248 4.340 0.038 0.000 0.208 148 L C 2.079 179.049 176.870 0.167 0.000 1.077 148 L CA 1.822 56.714 54.840 0.087 0.000 0.747 148 L CB -0.923 41.153 42.059 0.027 0.000 0.896 148 L HN -0.003 nan 8.230 nan 0.000 0.432 149 T N -0.054 114.550 114.554 0.084 0.000 2.720 149 T HA -0.177 4.195 4.350 0.038 0.000 0.268 149 T C 1.903 176.680 174.700 0.129 0.000 1.037 149 T CA 1.428 63.583 62.100 0.092 0.000 1.144 149 T CB -0.559 68.328 68.868 0.031 0.000 0.864 149 T HN 0.528 nan 8.240 nan 0.000 0.444 150 A N 1.052 123.937 122.820 0.108 0.000 1.902 150 A HA -0.012 4.330 4.320 0.038 0.000 0.217 150 A C 2.004 179.686 177.584 0.163 0.000 1.181 150 A CA 1.317 53.416 52.037 0.104 0.000 0.623 150 A CB -0.998 18.040 19.000 0.065 0.000 0.818 150 A HN 0.485 nan 8.150 nan 0.000 0.443 151 F N 0.732 120.717 119.950 0.059 0.000 2.091 151 F HA -0.206 4.343 4.527 0.037 0.000 0.299 151 F C 1.865 177.715 175.800 0.085 0.000 1.103 151 F CA 1.939 59.978 58.000 0.065 0.000 1.228 151 F CB -0.301 38.730 39.000 0.052 0.000 0.984 151 F HN 0.157 nan 8.300 nan 0.000 0.477 152 L N -0.778 120.496 121.223 0.086 0.000 2.027 152 L HA -0.249 4.113 4.340 0.038 0.000 0.206 152 L C 2.718 179.585 176.870 -0.004 0.000 1.074 152 L CA 1.600 56.438 54.840 -0.003 0.000 0.745 152 L CB -1.163 40.979 42.059 0.138 0.000 0.898 152 L HN 0.258 nan 8.230 nan 0.000 0.433 153 H N 0.418 119.494 119.070 0.011 0.000 2.387 153 H HA -0.209 4.370 4.556 0.038 0.000 0.299 153 H C 1.979 177.327 175.328 0.032 0.000 1.099 153 H CA 1.708 57.789 56.048 0.056 0.000 1.315 153 H CB 0.035 29.780 29.762 -0.029 0.000 1.380 153 H HN 0.379 nan 8.280 nan 0.000 0.513 154 N N 0.749 119.495 118.700 0.076 0.000 2.396 154 N HA -0.093 4.669 4.740 0.038 0.000 0.180 154 N C 1.609 177.061 175.510 -0.097 0.000 1.028 154 N CA 0.910 53.969 53.050 0.015 0.000 0.893 154 N CB 0.044 38.524 38.487 -0.011 0.000 0.967 154 N HN 0.504 nan 8.380 nan 0.000 0.440 155 M N -2.988 116.484 119.600 -0.213 0.000 2.453 155 M HA 0.401 4.903 4.480 0.038 0.000 0.239 155 M C 0.906 177.118 176.300 -0.147 0.000 1.151 155 M CA 0.394 55.566 55.300 -0.213 0.000 0.989 155 M CB 0.671 33.063 32.600 -0.347 0.000 1.548 155 M HN -0.050 nan 8.290 nan 0.000 0.479 156 G N 0.499 109.224 108.800 -0.125 0.000 2.176 156 G HA2 -0.224 3.758 3.960 0.038 0.000 0.232 156 G HA3 -0.224 3.758 3.960 0.038 0.000 0.232 156 G C -0.510 174.204 174.900 -0.309 0.000 0.986 156 G CA 0.092 45.053 45.100 -0.231 0.000 0.643 156 G HN 0.576 nan 8.290 nan 0.000 0.522 157 D N 0.316 120.631 120.400 -0.142 0.000 2.428 157 D HA 0.394 5.057 4.640 0.038 0.000 0.221 157 D C 1.066 177.379 176.300 0.021 0.000 1.123 157 D CA -0.376 53.575 54.000 -0.082 0.000 0.869 157 D CB -0.177 40.611 40.800 -0.020 0.000 1.032 157 D HN 0.562 nan 8.370 nan 0.000 0.506 158 H N 1.618 120.581 119.070 -0.178 0.000 2.539 158 H HA 0.072 4.651 4.556 0.038 0.000 0.269 158 H C 1.585 176.911 175.328 -0.003 0.000 0.980 158 H CA 0.025 55.969 56.048 -0.174 0.000 1.152 158 H CB 1.152 30.782 29.762 -0.219 0.000 1.407 158 H HN 0.318 nan 8.280 nan 0.000 0.564 159 V N -3.187 116.792 119.914 0.109 0.000 3.219 159 V HA 0.132 4.275 4.120 0.038 0.000 0.240 159 V C 0.964 177.095 176.094 0.062 0.000 1.222 159 V CA -0.113 62.234 62.300 0.078 0.000 1.181 159 V CB 0.453 32.307 31.823 0.051 0.000 0.941 159 V HN -0.023 nan 8.190 nan 0.000 0.471 160 T N 4.835 119.427 114.554 0.064 0.000 2.902 160 T HA 0.461 4.834 4.350 0.038 0.000 0.301 160 T C -0.005 174.730 174.700 0.058 0.000 1.012 160 T CA 0.248 62.383 62.100 0.058 0.000 1.151 160 T CB 0.028 68.942 68.868 0.077 0.000 0.946 160 T HN 0.836 nan 8.240 nan 0.000 0.542 161 R N 2.101 122.616 120.500 0.026 0.000 2.564 161 R HA 0.694 5.057 4.340 0.038 0.000 0.284 161 R C -1.863 174.409 176.300 -0.047 0.000 1.031 161 R CA -1.099 55.003 56.100 0.004 0.000 0.904 161 R CB 1.011 31.310 30.300 -0.002 0.000 1.199 161 R HN 0.395 nan 8.270 nan 0.000 0.443 162 L N 2.163 123.337 121.223 -0.081 0.000 2.322 162 L HA 0.426 4.789 4.340 0.038 0.000 0.281 162 L C -0.285 176.477 176.870 -0.179 0.000 1.014 162 L CA 0.129 54.854 54.840 -0.191 0.000 0.815 162 L CB 1.743 43.626 42.059 -0.295 0.000 1.247 162 L HN 0.827 nan 8.230 nan 0.000 0.421 163 D N 2.855 123.141 120.400 -0.190 0.000 2.461 163 D HA 0.178 4.841 4.640 0.038 0.000 0.266 163 D C 0.267 176.491 176.300 -0.126 0.000 1.085 163 D CA 0.202 54.127 54.000 -0.125 0.000 0.887 163 D CB 1.076 41.833 40.800 -0.072 0.000 1.309 163 D HN 0.440 nan 8.370 nan 0.000 0.498 164 R N -0.454 119.940 120.500 -0.176 0.000 2.930 164 R HA 0.474 4.837 4.340 0.038 0.000 0.257 164 R C -1.062 175.115 176.300 -0.205 0.000 1.107 164 R CA -0.789 55.275 56.100 -0.060 0.000 0.999 164 R CB 1.501 31.812 30.300 0.019 0.000 1.209 164 R HN -0.136 nan 8.270 nan 0.000 0.486 165 W N 0.211 121.460 121.300 -0.085 0.000 2.492 165 W HA 0.341 5.024 4.660 0.038 0.000 0.373 165 W C 0.170 176.668 176.519 -0.035 0.000 1.323 165 W CA -0.563 56.744 57.345 -0.063 0.000 1.406 165 W CB 0.382 29.828 29.460 -0.023 0.000 1.398 165 W HN 0.140 nan 8.180 nan 0.000 0.671 166 E N 2.262 122.625 120.200 0.272 0.000 2.360 166 E HA 0.069 4.441 4.350 0.038 0.000 0.269 166 E C -1.599 175.099 176.600 0.164 0.000 1.022 166 E CA -1.136 55.381 56.400 0.195 0.000 0.887 166 E CB 1.012 30.839 29.700 0.212 0.000 0.990 166 E HN 0.127 nan 8.360 nan 0.000 0.426 167 P HA 0.146 nan 4.420 nan 0.000 0.275 167 P C 0.317 177.666 177.300 0.082 0.000 1.310 167 P CA 0.173 63.337 63.100 0.106 0.000 0.904 167 P CB 0.634 32.388 31.700 0.090 0.000 1.381 168 E N 0.910 121.158 120.200 0.080 0.000 2.204 168 E HA -0.135 4.237 4.350 0.038 0.000 0.195 168 E C 1.757 178.376 176.600 0.033 0.000 0.990 168 E CA 1.054 57.488 56.400 0.057 0.000 0.821 168 E CB -1.036 28.703 29.700 0.065 0.000 0.750 168 E HN 0.299 nan 8.360 nan 0.000 0.477 169 L N -0.721 120.511 121.223 0.015 0.000 2.549 169 L HA 0.016 4.379 4.340 0.038 0.000 0.229 169 L C 0.960 177.824 176.870 -0.010 0.000 1.158 169 L CA 1.333 56.146 54.840 -0.044 0.000 0.842 169 L CB -0.287 41.672 42.059 -0.167 0.000 0.952 169 L HN -0.028 nan 8.230 nan 0.000 0.452 170 N N 0.495 119.213 118.700 0.030 0.000 2.322 170 N HA -0.064 4.698 4.740 0.038 0.000 0.194 170 N C 1.313 176.845 175.510 0.037 0.000 1.126 170 N CA 0.390 53.468 53.050 0.046 0.000 0.845 170 N CB 0.261 38.787 38.487 0.064 0.000 0.976 170 N HN 0.649 nan 8.380 nan 0.000 0.475 171 E N 1.449 121.664 120.200 0.025 0.000 2.110 171 E HA -0.078 4.294 4.350 0.038 0.000 0.193 171 E C 0.350 176.962 176.600 0.020 0.000 0.988 171 E CA 0.806 57.219 56.400 0.022 0.000 0.804 171 E CB 0.005 29.715 29.700 0.016 0.000 0.745 171 E HN 0.252 nan 8.360 nan 0.000 0.458 172 A N 0.218 123.048 122.820 0.016 0.000 2.739 172 A HA -0.206 4.136 4.320 0.038 0.000 0.296 172 A C 0.221 177.809 177.584 0.007 0.000 1.488 172 A CA 0.620 52.667 52.037 0.016 0.000 0.746 172 A CB -2.610 16.413 19.000 0.038 0.000 1.047 172 A HN 0.375 nan 8.150 nan 0.000 0.477 173 I N 0.592 121.162 120.570 -0.001 0.000 2.683 173 I HA 0.119 4.311 4.170 0.038 0.000 0.286 173 I C -1.584 174.523 176.117 -0.015 0.000 1.175 173 I CA -1.471 59.825 61.300 -0.005 0.000 1.429 173 I CB 0.410 38.406 38.000 -0.006 0.000 1.371 173 I HN 0.178 nan 8.210 nan 0.000 0.569 174 P HA 0.015 nan 4.420 nan 0.000 0.264 174 P C -0.110 177.168 177.300 -0.036 0.000 1.193 174 P CA 0.385 63.469 63.100 -0.027 0.000 0.763 174 P CB 0.267 31.956 31.700 -0.018 0.000 0.810 175 N N -0.854 117.812 118.700 -0.055 0.000 2.965 175 N HA -0.172 4.590 4.740 0.038 0.000 0.232 175 N C -0.021 175.459 175.510 -0.051 0.000 0.913 175 N CA 1.083 54.098 53.050 -0.058 0.000 0.981 175 N CB -1.581 36.880 38.487 -0.043 0.000 1.077 175 N HN 0.502 nan 8.380 nan 0.000 0.589 176 D N 1.576 121.949 120.400 -0.045 0.000 2.351 176 D HA 0.137 4.800 4.640 0.038 0.000 0.251 176 D C 0.970 177.241 176.300 -0.048 0.000 1.137 176 D CA 0.278 54.255 54.000 -0.038 0.000 0.879 176 D CB 0.649 41.433 40.800 -0.028 0.000 1.181 176 D HN 0.190 nan 8.370 nan 0.000 0.448 177 E N 2.387 122.561 120.200 -0.043 0.000 2.474 177 E HA 0.042 4.415 4.350 0.038 0.000 0.194 177 E C 0.273 176.848 176.600 -0.041 0.000 1.041 177 E CA -0.124 56.249 56.400 -0.045 0.000 0.874 177 E CB 0.455 30.133 29.700 -0.037 0.000 0.914 177 E HN 0.276 nan 8.360 nan 0.000 0.498 178 R N 2.134 122.611 120.500 -0.038 0.000 2.585 178 R HA -0.047 4.316 4.340 0.038 0.000 0.275 178 R C -0.174 176.092 176.300 -0.057 0.000 1.018 178 R CA 0.448 56.522 56.100 -0.044 0.000 1.072 178 R CB 0.114 30.392 30.300 -0.037 0.000 0.953 178 R HN 0.096 nan 8.270 nan 0.000 0.419 179 D N 0.135 120.490 120.400 -0.076 0.000 2.800 179 D HA -0.151 4.512 4.640 0.038 0.000 0.232 179 D C -0.178 176.080 176.300 -0.071 0.000 1.137 179 D CA 1.743 55.683 54.000 -0.101 0.000 0.718 179 D CB -1.147 39.582 40.800 -0.117 0.000 1.084 179 D HN 0.737 nan 8.370 nan 0.000 0.432 180 T N -3.803 110.716 114.554 -0.058 0.000 2.942 180 T HA 0.689 5.062 4.350 0.038 0.000 0.289 180 T C 0.129 174.800 174.700 -0.047 0.000 1.044 180 T CA -0.506 61.556 62.100 -0.064 0.000 1.023 180 T CB 3.305 72.134 68.868 -0.065 0.000 1.123 180 T HN 0.006 nan 8.240 nan 0.000 0.512 181 T N 0.198 114.704 114.554 -0.080 0.000 2.773 181 T HA 0.708 5.080 4.350 0.038 0.000 0.278 181 T C -1.088 173.620 174.700 0.012 0.000 1.011 181 T CA -0.973 61.109 62.100 -0.029 0.000 1.014 181 T CB 1.252 70.110 68.868 -0.016 0.000 1.293 181 T HN 0.706 nan 8.240 nan 0.000 0.554 182 M N 1.808 121.450 119.600 0.071 0.000 2.456 182 M HA 0.362 4.865 4.480 0.038 0.000 0.324 182 M C -1.830 174.571 176.300 0.169 0.000 1.124 182 M CA -2.179 53.207 55.300 0.144 0.000 0.959 182 M CB 2.347 35.008 32.600 0.102 0.000 1.692 182 M HN 0.369 nan 8.290 nan 0.000 0.444 183 P HA -0.184 nan 4.420 nan 0.000 0.215 183 P C 1.012 178.380 177.300 0.113 0.000 1.157 183 P CA 1.797 65.015 63.100 0.197 0.000 0.874 183 P CB 0.028 31.816 31.700 0.146 0.000 0.790 184 A N -0.368 122.502 122.820 0.084 0.000 1.933 184 A HA -0.106 4.237 4.320 0.038 0.000 0.218 184 A C 2.317 179.922 177.584 0.035 0.000 1.175 184 A CA 2.111 54.173 52.037 0.042 0.000 0.628 184 A CB -1.569 17.449 19.000 0.029 0.000 0.814 184 A HN 0.204 nan 8.150 nan 0.000 0.444 185 A N -0.972 121.876 122.820 0.047 0.000 1.898 185 A HA -0.077 4.266 4.320 0.038 0.000 0.216 185 A C 2.162 179.778 177.584 0.053 0.000 1.181 185 A CA 2.188 54.245 52.037 0.032 0.000 0.620 185 A CB -0.492 18.528 19.000 0.034 0.000 0.819 185 A HN 0.549 nan 8.150 nan 0.000 0.442 186 M N 0.503 120.160 119.600 0.096 0.000 2.117 186 M HA -0.043 4.460 4.480 0.038 0.000 0.262 186 M C 2.127 178.479 176.300 0.086 0.000 1.065 186 M CA 1.727 57.101 55.300 0.124 0.000 1.114 186 M CB -0.803 31.933 32.600 0.226 0.000 1.361 186 M HN 0.372 nan 8.290 nan 0.000 0.408 187 A N -1.215 121.641 122.820 0.060 0.000 1.883 187 A HA -0.178 4.165 4.320 0.038 0.000 0.217 187 A C 2.254 179.848 177.584 0.016 0.000 1.186 187 A CA 2.441 54.492 52.037 0.022 0.000 0.624 187 A CB -1.484 17.509 19.000 -0.011 0.000 0.822 187 A HN 0.568 nan 8.150 nan 0.000 0.444 188 T N -0.447 114.113 114.554 0.009 0.000 2.746 188 T HA -0.117 4.256 4.350 0.038 0.000 0.267 188 T C 2.021 176.723 174.700 0.004 0.000 1.039 188 T CA 1.962 64.059 62.100 -0.006 0.000 1.142 188 T CB -0.478 68.376 68.868 -0.022 0.000 0.866 188 T HN 0.566 nan 8.240 nan 0.000 0.444 189 T N 2.074 116.641 114.554 0.021 0.000 2.746 189 T HA -0.018 4.355 4.350 0.038 0.000 0.267 189 T C 1.863 176.598 174.700 0.058 0.000 1.039 189 T CA 0.828 62.950 62.100 0.036 0.000 1.142 189 T CB -0.380 68.524 68.868 0.059 0.000 0.866 189 T HN 0.129 nan 8.240 nan 0.000 0.444 190 L N 1.371 122.632 121.223 0.064 0.000 2.056 190 L HA 0.100 4.462 4.340 0.038 0.000 0.207 190 L C 2.483 179.386 176.870 0.054 0.000 1.078 190 L CA 1.690 56.573 54.840 0.071 0.000 0.749 190 L CB -0.547 41.554 42.059 0.070 0.000 0.901 190 L HN 0.066 nan 8.230 nan 0.000 0.433 191 R N -0.247 120.274 120.500 0.034 0.000 2.083 191 R HA -0.207 4.156 4.340 0.038 0.000 0.237 191 R C 2.263 178.574 176.300 0.019 0.000 1.137 191 R CA 1.912 58.025 56.100 0.021 0.000 0.951 191 R CB -0.180 30.123 30.300 0.005 0.000 0.851 191 R HN 0.370 nan 8.270 nan 0.000 0.434 192 K N 0.305 120.715 120.400 0.016 0.000 2.063 192 K HA -0.149 4.194 4.320 0.038 0.000 0.208 192 K C 2.183 178.804 176.600 0.035 0.000 1.048 192 K CA 1.695 57.989 56.287 0.012 0.000 0.928 192 K CB -0.205 32.291 32.500 -0.007 0.000 0.713 192 K HN 0.232 nan 8.250 nan 0.000 0.442 193 L N 0.777 122.038 121.223 0.063 0.000 2.056 193 L HA -0.170 4.193 4.340 0.038 0.000 0.207 193 L C 2.290 179.201 176.870 0.068 0.000 1.078 193 L CA 1.055 55.950 54.840 0.092 0.000 0.749 193 L CB -0.318 41.819 42.059 0.128 0.000 0.901 193 L HN 0.174 nan 8.230 nan 0.000 0.433 194 L N -1.058 120.198 121.223 0.055 0.000 2.270 194 L HA -0.051 4.312 4.340 0.038 0.000 0.210 194 L C 2.079 178.959 176.870 0.016 0.000 1.104 194 L CA 1.574 56.439 54.840 0.041 0.000 0.804 194 L CB -0.358 41.731 42.059 0.049 0.000 0.937 194 L HN 0.457 nan 8.230 nan 0.000 0.450 195 T N -5.182 109.379 114.554 0.012 0.000 3.080 195 T HA 0.229 4.602 4.350 0.038 0.000 0.280 195 T C 0.790 175.487 174.700 -0.005 0.000 0.926 195 T CA 0.220 62.317 62.100 -0.004 0.000 0.883 195 T CB 0.278 69.138 68.868 -0.013 0.000 1.194 195 T HN 0.121 nan 8.240 nan 0.000 0.541 196 G N 0.709 109.511 108.800 0.003 0.000 2.525 196 G HA2 0.473 4.456 3.960 0.038 0.000 0.287 196 G HA3 0.473 4.456 3.960 0.038 0.000 0.287 196 G C 0.331 175.233 174.900 0.004 0.000 1.350 196 G CA -0.454 44.646 45.100 -0.001 0.000 1.039 196 G HN 0.146 nan 8.290 nan 0.000 0.513 197 E N -0.339 119.862 120.200 0.002 0.000 2.479 197 E HA 0.111 4.484 4.350 0.038 0.000 0.193 197 E C 2.485 179.096 176.600 0.018 0.000 1.049 197 E CA -0.146 56.258 56.400 0.006 0.000 0.870 197 E CB 0.188 29.888 29.700 0.001 0.000 0.944 197 E HN 0.402 nan 8.360 nan 0.000 0.492 198 L N -0.165 121.073 121.223 0.024 0.000 2.012 198 L HA -0.130 4.233 4.340 0.038 0.000 0.210 198 L C 1.099 178.015 176.870 0.077 0.000 1.073 198 L CA 1.193 56.060 54.840 0.046 0.000 0.748 198 L CB -0.171 41.921 42.059 0.056 0.000 0.891 198 L HN 0.067 nan 8.230 nan 0.000 0.431 199 L N -1.174 120.093 121.223 0.072 0.000 2.334 199 L HA 0.296 4.659 4.340 0.038 0.000 0.272 199 L C 0.547 177.438 176.870 0.035 0.000 1.020 199 L CA -0.840 54.041 54.840 0.068 0.000 0.812 199 L CB 1.631 43.734 42.059 0.073 0.000 1.264 199 L HN 0.116 nan 8.230 nan 0.000 0.439 200 T N -1.558 113.011 114.554 0.025 0.000 2.795 200 T HA 0.108 4.481 4.350 0.038 0.000 0.314 200 T C 1.297 175.994 174.700 -0.006 0.000 1.069 200 T CA -0.385 61.719 62.100 0.008 0.000 1.071 200 T CB 0.650 69.520 68.868 0.003 0.000 0.988 200 T HN 0.465 nan 8.240 nan 0.000 0.543 201 L N 1.233 122.448 121.223 -0.013 0.000 2.042 201 L HA -0.095 4.267 4.340 0.038 0.000 0.210 201 L C 3.157 180.003 176.870 -0.039 0.000 1.076 201 L CA 1.802 56.627 54.840 -0.025 0.000 0.749 201 L CB -1.073 40.971 42.059 -0.025 0.000 0.893 201 L HN 0.978 nan 8.230 nan 0.000 0.432 202 A N -0.926 121.869 122.820 -0.040 0.000 1.883 202 A HA -0.234 4.109 4.320 0.038 0.000 0.217 202 A C 2.497 180.030 177.584 -0.085 0.000 1.186 202 A CA 2.342 54.343 52.037 -0.060 0.000 0.624 202 A CB -0.725 18.247 19.000 -0.048 0.000 0.822 202 A HN 0.386 nan 8.150 nan 0.000 0.444 203 S N -0.581 115.084 115.700 -0.059 0.000 2.368 203 S HA -0.151 4.342 4.470 0.038 0.000 0.224 203 S C 2.112 176.673 174.600 -0.066 0.000 1.029 203 S CA 1.308 59.470 58.200 -0.064 0.000 0.988 203 S CB -0.382 62.813 63.200 -0.009 0.000 0.838 203 S HN 0.801 nan 8.310 nan 0.000 0.462 204 R N 1.255 121.735 120.500 -0.034 0.000 2.120 204 R HA -0.088 4.275 4.340 0.038 0.000 0.234 204 R C 2.131 178.401 176.300 -0.051 0.000 1.123 204 R CA 1.592 57.680 56.100 -0.021 0.000 0.975 204 R CB -0.422 29.877 30.300 -0.002 0.000 0.866 204 R HN 0.250 nan 8.270 nan 0.000 0.446 205 Q N 1.060 120.813 119.800 -0.080 0.000 2.083 205 Q HA -0.179 4.183 4.340 0.038 0.000 0.198 205 Q C 2.124 178.019 176.000 -0.174 0.000 0.969 205 Q CA 1.902 57.648 55.803 -0.096 0.000 0.838 205 Q CB -0.100 28.584 28.738 -0.090 0.000 0.900 205 Q HN 0.447 nan 8.270 nan 0.000 0.436 206 Q N -0.406 119.226 119.800 -0.280 0.000 2.084 206 Q HA -0.115 4.248 4.340 0.038 0.000 0.202 206 Q C 1.796 177.419 176.000 -0.627 0.000 0.978 206 Q CA 1.395 56.852 55.803 -0.577 0.000 0.844 206 Q CB -0.538 27.773 28.738 -0.711 0.000 0.898 206 Q HN 0.455 nan 8.270 nan 0.000 0.426 207 L N -0.074 120.980 121.223 -0.282 0.000 2.017 207 L HA -0.070 4.293 4.340 0.038 0.000 0.208 207 L C 2.211 179.127 176.870 0.076 0.000 1.073 207 L CA 1.727 56.575 54.840 0.014 0.000 0.745 207 L CB -0.652 41.464 42.059 0.095 0.000 0.894 207 L HN 0.474 nan 8.230 nan 0.000 0.432 208 I N -1.009 119.580 120.570 0.032 0.000 2.394 208 I HA -0.250 3.942 4.170 0.038 0.000 0.251 208 I C 1.730 177.913 176.117 0.110 0.000 1.136 208 I CA 1.168 62.533 61.300 0.108 0.000 1.425 208 I CB -0.186 37.895 38.000 0.134 0.000 1.079 208 I HN 0.311 nan 8.210 nan 0.000 0.425 209 D N 0.264 120.665 120.400 0.000 0.000 2.117 209 D HA -0.213 4.450 4.640 0.038 0.000 0.197 209 D C 1.872 178.208 176.300 0.059 0.000 0.987 209 D CA 1.123 55.112 54.000 -0.018 0.000 0.829 209 D CB -0.263 40.441 40.800 -0.159 0.000 0.961 209 D HN 0.427 nan 8.370 nan 0.000 0.460 210 W N 0.757 122.067 121.300 0.017 0.000 2.358 210 W HA 0.014 4.697 4.660 0.037 0.000 0.303 210 W C 2.344 178.858 176.519 -0.009 0.000 1.208 210 W CA 0.446 57.790 57.345 -0.002 0.000 1.274 210 W CB -0.918 28.535 29.460 -0.011 0.000 1.138 210 W HN 0.081 nan 8.180 nan 0.000 0.515 211 M N -0.333 119.408 119.600 0.235 0.000 2.229 211 M HA -0.181 4.321 4.480 0.038 0.000 0.264 211 M C 1.931 178.255 176.300 0.040 0.000 1.063 211 M CA 1.591 56.963 55.300 0.120 0.000 1.114 211 M CB -0.661 32.007 32.600 0.114 0.000 1.387 211 M HN -0.028 nan 8.290 nan 0.000 0.420 212 E N 0.559 120.771 120.200 0.019 0.000 2.204 212 E HA -0.130 4.243 4.350 0.038 0.000 0.194 212 E C 1.468 178.036 176.600 -0.054 0.000 0.989 212 E CA 1.026 57.360 56.400 -0.109 0.000 0.824 212 E CB 0.118 29.738 29.700 -0.132 0.000 0.756 212 E HN 0.480 nan 8.360 nan 0.000 0.477 213 A N 1.100 123.937 122.820 0.028 0.000 2.302 213 A HA -0.003 4.339 4.320 0.038 0.000 0.219 213 A C 0.273 177.878 177.584 0.034 0.000 1.243 213 A CA -0.053 52.009 52.037 0.041 0.000 0.856 213 A CB -0.190 18.867 19.000 0.095 0.000 0.893 213 A HN 0.218 nan 8.150 nan 0.000 0.491 214 D N 0.417 120.829 120.400 0.020 0.000 2.586 214 D HA -0.008 4.655 4.640 0.038 0.000 0.234 214 D C 0.971 177.275 176.300 0.006 0.000 1.132 214 D CA 0.526 54.533 54.000 0.012 0.000 0.860 214 D CB 0.741 41.541 40.800 -0.000 0.000 1.159 214 D HN 0.036 nan 8.370 nan 0.000 0.490 215 K N 3.030 123.439 120.400 0.016 0.000 2.379 215 K HA 0.063 4.406 4.320 0.038 0.000 0.194 215 K C 1.457 178.067 176.600 0.017 0.000 1.031 215 K CA 0.163 56.461 56.287 0.018 0.000 1.037 215 K CB 0.163 32.682 32.500 0.031 0.000 0.824 215 K HN 0.310 nan 8.250 nan 0.000 0.516 216 V N 0.683 120.605 119.914 0.015 0.000 2.326 216 V HA -0.012 4.131 4.120 0.038 0.000 0.238 216 V C 2.138 178.226 176.094 -0.010 0.000 1.038 216 V CA 1.996 64.299 62.300 0.005 0.000 1.032 216 V CB -0.399 31.425 31.823 0.001 0.000 0.675 216 V HN 0.234 nan 8.190 nan 0.000 0.467 217 A N -0.154 122.658 122.820 -0.014 0.000 2.035 217 A HA 0.309 4.652 4.320 0.038 0.000 0.208 217 A C 2.216 179.785 177.584 -0.025 0.000 1.206 217 A CA 1.020 53.044 52.037 -0.021 0.000 0.773 217 A CB -0.754 18.232 19.000 -0.023 0.000 0.878 217 A HN 0.475 nan 8.150 nan 0.000 0.469 218 G N 1.259 110.044 108.800 -0.026 0.000 2.476 218 G HA2 -0.197 3.785 3.960 0.038 0.000 0.218 218 G HA3 -0.197 3.785 3.960 0.038 0.000 0.218 218 G C -0.278 174.598 174.900 -0.040 0.000 1.164 218 G CA 1.516 46.593 45.100 -0.038 0.000 0.768 218 G HN 0.485 nan 8.290 nan 0.000 0.560 219 P HA -0.011 nan 4.420 nan 0.000 0.217 219 P C 1.964 179.245 177.300 -0.032 0.000 1.150 219 P CA 0.641 63.724 63.100 -0.029 0.000 0.832 219 P CB -0.055 31.634 31.700 -0.018 0.000 0.787 220 L N -1.716 119.488 121.223 -0.031 0.000 2.044 220 L HA -0.129 4.234 4.340 0.038 0.000 0.205 220 L C 2.383 179.226 176.870 -0.045 0.000 1.075 220 L CA 1.262 56.080 54.840 -0.035 0.000 0.747 220 L CB -0.994 41.046 42.059 -0.031 0.000 0.903 220 L HN -0.064 nan 8.230 nan 0.000 0.435 221 L N -0.643 120.553 121.223 -0.044 0.000 2.056 221 L HA -0.187 4.176 4.340 0.038 0.000 0.207 221 L C 2.799 179.632 176.870 -0.062 0.000 1.078 221 L CA 1.157 55.966 54.840 -0.051 0.000 0.749 221 L CB -0.545 41.491 42.059 -0.038 0.000 0.901 221 L HN 0.201 nan 8.230 nan 0.000 0.433 222 R N -0.054 120.413 120.500 -0.055 0.000 2.091 222 R HA -0.159 4.204 4.340 0.038 0.000 0.238 222 R C 2.452 178.717 176.300 -0.058 0.000 1.136 222 R CA 1.747 57.816 56.100 -0.052 0.000 0.959 222 R CB -0.098 30.172 30.300 -0.050 0.000 0.856 222 R HN 0.235 nan 8.270 nan 0.000 0.437 223 S N -0.010 115.656 115.700 -0.056 0.000 2.382 223 S HA -0.120 4.373 4.470 0.038 0.000 0.228 223 S C 1.844 176.394 174.600 -0.083 0.000 1.027 223 S CA 1.196 59.361 58.200 -0.058 0.000 0.991 223 S CB -0.070 63.101 63.200 -0.048 0.000 0.823 223 S HN 0.566 nan 8.310 nan 0.000 0.469 224 A N 0.704 123.467 122.820 -0.096 0.000 2.016 224 A HA 0.257 4.600 4.320 0.038 0.000 0.217 224 A C 0.979 178.446 177.584 -0.194 0.000 1.162 224 A CA 0.410 52.373 52.037 -0.123 0.000 0.662 224 A CB -0.321 18.616 19.000 -0.106 0.000 0.812 224 A HN 0.382 nan 8.150 nan 0.000 0.450 225 L N 0.235 121.323 121.223 -0.225 0.000 2.472 225 L HA 0.226 4.589 4.340 0.038 0.000 0.260 225 L C -2.059 174.557 176.870 -0.424 0.000 1.209 225 L CA -1.997 52.596 54.840 -0.412 0.000 0.817 225 L CB 0.040 41.899 42.059 -0.334 0.000 1.106 225 L HN 0.070 nan 8.230 nan 0.000 0.479 226 P HA 0.049 nan 4.420 nan 0.000 0.270 226 P C -0.894 176.328 177.300 -0.129 0.000 1.223 226 P CA -0.402 62.450 63.100 -0.415 0.000 0.785 226 P CB 0.405 31.807 31.700 -0.497 0.000 0.923 227 A N 1.728 124.538 122.820 -0.017 0.000 2.565 227 A HA 0.369 4.711 4.320 0.038 0.000 0.237 227 A C 1.574 179.263 177.584 0.175 0.000 1.053 227 A CA 0.877 52.949 52.037 0.058 0.000 0.755 227 A CB -1.539 17.482 19.000 0.034 0.000 0.980 227 A HN 0.911 nan 8.150 nan 0.000 0.506 228 G N 0.702 109.589 108.800 0.146 0.000 2.205 228 G HA2 -0.256 3.726 3.960 0.038 0.000 0.261 228 G HA3 -0.256 3.726 3.960 0.038 0.000 0.261 228 G C 0.051 175.067 174.900 0.195 0.000 0.980 228 G CA 0.365 45.551 45.100 0.144 0.000 0.632 228 G HN 0.813 nan 8.290 nan 0.000 0.533 229 W N 0.326 121.600 121.300 -0.044 0.000 2.158 229 W HA 0.623 5.302 4.660 0.032 0.000 0.339 229 W C 0.741 177.280 176.519 0.032 0.000 1.294 229 W CA -0.639 56.684 57.345 -0.037 0.000 1.231 229 W CB 0.091 29.482 29.460 -0.114 0.000 1.143 229 W HN 0.125 nan 8.180 nan 0.000 0.571 230 F N 4.578 124.562 119.950 0.056 0.000 2.384 230 F HA 0.538 5.087 4.527 0.036 0.000 0.338 230 F C -0.421 175.440 175.800 0.103 0.000 1.103 230 F CA -0.814 57.213 58.000 0.044 0.000 1.157 230 F CB 0.417 39.403 39.000 -0.023 0.000 1.167 230 F HN 0.142 nan 8.300 nan 0.000 0.529 231 I N 4.839 125.103 120.570 -0.510 0.000 2.644 231 I HA 0.690 4.883 4.170 0.038 0.000 0.291 231 I C -1.773 173.985 176.117 -0.598 0.000 1.180 231 I CA -0.340 60.772 61.300 -0.313 0.000 1.040 231 I CB 1.751 39.703 38.000 -0.079 0.000 1.255 231 I HN 0.733 nan 8.210 nan 0.000 0.422 232 A N 4.958 127.615 122.820 -0.271 0.000 2.374 232 A HA 0.817 5.160 4.320 0.038 0.000 0.305 232 A C -1.515 176.073 177.584 0.006 0.000 1.053 232 A CA -0.273 51.690 52.037 -0.124 0.000 0.726 232 A CB 1.074 20.110 19.000 0.060 0.000 1.229 232 A HN 0.835 nan 8.150 nan 0.000 0.431 233 D N 0.377 120.776 120.400 -0.001 0.000 2.615 233 D HA 0.695 5.357 4.640 0.038 0.000 0.267 233 D C -0.933 175.375 176.300 0.013 0.000 1.236 233 D CA -0.643 53.364 54.000 0.011 0.000 0.839 233 D CB 1.230 42.026 40.800 -0.007 0.000 1.380 233 D HN 0.361 nan 8.370 nan 0.000 0.433 234 K N 0.185 120.589 120.400 0.006 0.000 2.513 234 K HA 0.603 4.945 4.320 0.038 0.000 0.251 234 K C -1.287 175.308 176.600 -0.009 0.000 0.939 234 K CA -0.482 55.805 56.287 0.000 0.000 0.793 234 K CB 1.992 34.494 32.500 0.003 0.000 1.241 234 K HN 0.645 nan 8.250 nan 0.000 0.431 235 S N 1.291 116.985 115.700 -0.009 0.000 2.745 235 S HA 0.940 5.433 4.470 0.038 0.000 0.292 235 S C 0.033 174.644 174.600 0.019 0.000 1.133 235 S CA -0.427 57.766 58.200 -0.011 0.000 0.998 235 S CB 1.640 64.828 63.200 -0.020 0.000 1.087 235 S HN 0.791 nan 8.310 nan 0.000 0.551 236 G N -1.027 107.796 108.800 0.039 0.000 2.698 236 G HA2 0.742 4.725 3.960 0.038 0.000 0.293 236 G HA3 0.742 4.725 3.960 0.038 0.000 0.293 236 G C -1.506 173.433 174.900 0.066 0.000 1.437 236 G CA -0.456 44.687 45.100 0.072 0.000 0.852 236 G HN 1.252 nan 8.290 nan 0.000 0.499 237 A N -0.565 122.287 122.820 0.054 0.000 2.449 237 A HA 1.000 5.343 4.320 0.038 0.000 0.302 237 A C 0.082 177.698 177.584 0.054 0.000 1.048 237 A CA 0.031 52.095 52.037 0.044 0.000 0.708 237 A CB 1.917 20.918 19.000 0.001 0.000 1.274 237 A HN 1.978 nan 8.150 nan 0.000 0.410 241 R N -0.049 120.471 120.500 0.034 0.000 3.525 241 R HA -0.254 4.108 4.340 0.038 0.000 0.276 241 R C 0.668 176.996 176.300 0.047 0.000 1.116 241 R CA 0.909 57.030 56.100 0.036 0.000 0.745 241 R CB -1.878 28.441 30.300 0.033 0.000 1.185 241 R HN 1.039 nan 8.270 nan 0.000 0.454 242 G N -1.271 107.557 108.800 0.045 0.000 2.179 242 G HA2 -0.362 3.621 3.960 0.038 0.000 0.260 242 G HA3 -0.362 3.621 3.960 0.038 0.000 0.260 242 G C 0.116 175.060 174.900 0.073 0.000 0.977 242 G CA 0.322 45.453 45.100 0.052 0.000 0.641 242 G HN 0.421 nan 8.290 nan 0.000 0.533 243 S N 1.260 117.010 115.700 0.085 0.000 2.549 243 S HA 0.683 5.176 4.470 0.038 0.000 0.279 243 S C 0.484 175.154 174.600 0.117 0.000 1.321 243 S CA -0.078 58.196 58.200 0.124 0.000 1.054 243 S CB 1.260 64.537 63.200 0.128 0.000 0.899 243 S HN 0.532 nan 8.310 nan 0.000 0.497 244 R N 0.716 121.303 120.500 0.144 0.000 2.707 244 R HA 0.799 5.162 4.340 0.038 0.000 0.272 244 R C -0.168 176.212 176.300 0.134 0.000 1.011 244 R CA -0.774 55.391 56.100 0.109 0.000 0.893 244 R CB 1.751 32.085 30.300 0.058 0.000 1.233 244 R HN 0.838 nan 8.270 nan 0.000 0.464 245 G N 0.341 109.178 108.800 0.061 0.000 2.601 245 G HA2 0.634 4.617 3.960 0.038 0.000 0.291 245 G HA3 0.634 4.617 3.960 0.038 0.000 0.291 245 G C -1.779 173.016 174.900 -0.175 0.000 1.456 245 G CA -0.516 44.518 45.100 -0.110 0.000 0.804 245 G HN 0.460 nan 8.290 nan 0.000 0.499 246 I N 0.432 120.796 120.570 -0.342 0.000 2.752 246 I HA 0.667 4.860 4.170 0.038 0.000 0.295 246 I C -1.024 174.933 176.117 -0.266 0.000 1.219 246 I CA -1.401 59.773 61.300 -0.209 0.000 1.030 246 I CB 2.150 40.081 38.000 -0.116 0.000 1.259 246 I HN 0.697 nan 8.210 nan 0.000 0.423 247 I N 4.555 125.041 120.570 -0.140 0.000 2.569 247 I HA 0.992 5.185 4.170 0.038 0.000 0.296 247 I C -0.954 175.153 176.117 -0.017 0.000 1.028 247 I CA -0.425 60.826 61.300 -0.083 0.000 1.082 247 I CB 1.927 39.915 38.000 -0.021 0.000 1.264 247 I HN 0.634 nan 8.210 nan 0.000 0.429 248 A N 4.033 126.860 122.820 0.012 0.000 2.574 248 A HA 0.899 5.242 4.320 0.038 0.000 0.297 248 A C -1.272 176.375 177.584 0.105 0.000 1.062 248 A CA -0.483 51.588 52.037 0.057 0.000 0.686 248 A CB 1.677 20.713 19.000 0.059 0.000 1.285 248 A HN 1.290 nan 8.150 nan 0.000 0.403 249 A N 1.416 124.333 122.820 0.161 0.000 2.330 249 A HA 0.819 5.162 4.320 0.038 0.000 0.313 249 A C -0.527 177.262 177.584 0.343 0.000 1.124 249 A CA -0.332 51.841 52.037 0.226 0.000 0.774 249 A CB 0.394 19.531 19.000 0.227 0.000 1.198 249 A HN 2.143 nan 8.150 nan 0.000 0.465 250 L N 0.281 121.722 121.223 0.364 0.000 2.469 250 L HA 1.081 5.444 4.340 0.038 0.000 0.256 250 L C -0.245 176.839 176.870 0.356 0.000 1.006 250 L CA -0.582 54.512 54.840 0.423 0.000 0.832 250 L CB 2.088 44.376 42.059 0.382 0.000 1.421 250 L HN 1.217 nan 8.230 nan 0.000 0.410 251 G N 0.157 109.028 108.800 0.117 0.000 2.451 251 G HA2 0.551 4.534 3.960 0.038 0.000 0.292 251 G HA3 0.551 4.534 3.960 0.038 0.000 0.292 251 G C -3.410 170.777 174.900 -1.189 0.000 1.427 251 G CA -0.705 44.122 45.100 -0.455 0.000 0.792 251 G HN 0.538 nan 8.290 nan 0.000 0.498 255 G N 1.644 110.398 108.800 -0.077 0.000 2.143 255 G HA2 -0.298 3.684 3.960 0.038 0.000 0.249 255 G HA3 -0.298 3.684 3.960 0.038 0.000 0.249 255 G C 0.307 175.169 174.900 -0.063 0.000 0.981 255 G CA 0.648 45.774 45.100 0.045 0.000 0.665 255 G HN 0.319 nan 8.290 nan 0.000 0.528 256 K N 0.938 121.226 120.400 -0.187 0.000 2.443 256 K HA 0.624 4.967 4.320 0.038 0.000 0.252 256 K C -2.645 173.752 176.600 -0.338 0.000 0.933 256 K CA -2.196 53.875 56.287 -0.359 0.000 0.792 256 K CB 2.766 35.124 32.500 -0.238 0.000 1.185 256 K HN -0.017 nan 8.250 nan 0.000 0.425 257 P HA 0.087 nan 4.420 nan 0.000 0.276 257 P C -0.542 176.726 177.300 -0.053 0.000 1.230 257 P CA -0.219 62.798 63.100 -0.138 0.000 0.776 257 P CB 1.470 33.081 31.700 -0.149 0.000 0.888 258 S N 1.718 117.474 115.700 0.094 0.000 2.817 258 S HA 0.248 4.740 4.470 0.038 0.000 0.262 258 S C 0.493 175.150 174.600 0.095 0.000 1.051 258 S CA -0.421 57.831 58.200 0.087 0.000 1.185 258 S CB 0.429 63.696 63.200 0.112 0.000 1.152 258 S HN 0.478 nan 8.310 nan 0.000 0.653 259 R N 0.130 120.734 120.500 0.174 0.000 2.668 259 R HA 0.667 5.029 4.340 0.038 0.000 0.272 259 R C -1.988 174.389 176.300 0.129 0.000 1.019 259 R CA -0.705 55.450 56.100 0.091 0.000 0.894 259 R CB 1.529 31.844 30.300 0.024 0.000 1.228 259 R HN 0.285 nan 8.270 nan 0.000 0.460 260 I N 3.036 123.636 120.570 0.051 0.000 2.412 260 I HA 0.387 4.580 4.170 0.038 0.000 0.296 260 I C -0.680 175.434 176.117 -0.004 0.000 0.987 260 I CA -0.882 60.445 61.300 0.044 0.000 1.180 260 I CB 2.051 40.064 38.000 0.021 0.000 1.340 260 I HN 0.231 nan 8.210 nan 0.000 0.455 261 V N 7.090 127.004 119.914 0.000 0.000 2.531 261 V HA 0.440 4.582 4.120 0.038 0.000 0.301 261 V C -0.496 175.527 176.094 -0.118 0.000 1.034 261 V CA -0.612 61.637 62.300 -0.085 0.000 0.865 261 V CB 2.210 34.047 31.823 0.024 0.000 0.995 261 V HN 0.355 nan 8.190 nan 0.000 0.424 262 V N 6.570 126.356 119.914 -0.215 0.000 2.487 262 V HA 0.605 4.748 4.120 0.038 0.000 0.298 262 V C -0.510 175.426 176.094 -0.263 0.000 1.028 262 V CA -0.394 61.771 62.300 -0.226 0.000 0.860 262 V CB 1.910 33.654 31.823 -0.132 0.000 0.991 262 V HN 0.712 nan 8.190 nan 0.000 0.427 263 I N 4.921 125.287 120.570 -0.339 0.000 2.533 263 I HA 0.581 4.774 4.170 0.038 0.000 0.290 263 I C -1.406 174.384 176.117 -0.544 0.000 1.056 263 I CA -0.638 60.519 61.300 -0.239 0.000 1.057 263 I CB 2.139 40.114 38.000 -0.041 0.000 1.240 263 I HN 0.448 nan 8.210 nan 0.000 0.423 264 Y N 2.495 122.622 120.300 -0.288 0.000 2.545 264 Y HA 0.694 5.266 4.550 0.038 0.000 0.348 264 Y C 0.173 175.883 175.900 -0.315 0.000 1.002 264 Y CA -0.781 57.111 58.100 -0.346 0.000 1.039 264 Y CB 2.524 40.619 38.460 -0.608 0.000 1.271 264 Y HN 0.458 nan 8.280 nan 0.000 0.467 265 T N 0.479 115.133 114.554 0.167 0.000 2.923 265 T HA 0.649 5.022 4.350 0.038 0.000 0.311 265 T C -1.372 173.537 174.700 0.349 0.000 1.183 265 T CA -0.342 61.915 62.100 0.262 0.000 1.020 265 T CB 1.653 70.606 68.868 0.142 0.000 1.165 265 T HN 0.708 nan 8.240 nan 0.000 0.482 266 T N 0.816 115.583 114.554 0.356 0.000 2.868 266 T HA 0.620 4.992 4.350 0.038 0.000 0.306 266 T C 0.779 175.565 174.700 0.144 0.000 1.224 266 T CA 0.942 63.173 62.100 0.219 0.000 1.012 266 T CB 0.929 69.916 68.868 0.199 0.000 1.221 266 T HN 1.754 nan 8.240 nan 0.000 0.499 267 G N 1.658 110.514 108.800 0.093 0.000 2.175 267 G HA2 -0.198 3.785 3.960 0.038 0.000 0.244 267 G HA3 -0.198 3.785 3.960 0.038 0.000 0.244 267 G C 0.324 175.259 174.900 0.058 0.000 0.982 267 G CA 0.497 45.636 45.100 0.064 0.000 0.641 267 G HN 1.108 nan 8.290 nan 0.000 0.527 268 S N -0.266 115.473 115.700 0.065 0.000 2.565 268 S HA 0.530 5.022 4.470 0.038 0.000 0.274 268 S C 1.126 175.748 174.600 0.037 0.000 1.309 268 S CA 0.197 58.427 58.200 0.050 0.000 1.043 268 S CB 1.094 64.324 63.200 0.050 0.000 0.939 268 S HN 0.361 nan 8.310 nan 0.000 0.504 269 Q N 2.050 121.868 119.800 0.029 0.000 2.247 269 Q HA 0.272 4.635 4.340 0.038 0.000 0.204 269 Q C 0.531 176.542 176.000 0.018 0.000 0.872 269 Q CA -0.314 55.503 55.803 0.022 0.000 0.951 269 Q CB 0.567 29.317 28.738 0.019 0.000 1.099 269 Q HN 0.781 nan 8.270 nan 0.000 0.501 270 A N 0.939 123.770 122.820 0.018 0.000 2.448 270 A HA 0.221 4.564 4.320 0.038 0.000 0.239 270 A C 0.837 178.427 177.584 0.010 0.000 1.080 270 A CA -0.044 52.001 52.037 0.013 0.000 0.779 270 A CB 0.376 19.383 19.000 0.011 0.000 1.026 270 A HN 0.183 nan 8.150 nan 0.000 0.499 271 T N 1.083 115.640 114.554 0.006 0.000 4.893 271 T HA 0.172 4.545 4.350 0.038 0.000 0.358 271 T C 1.265 175.966 174.700 0.001 0.000 1.100 271 T CA 0.260 62.362 62.100 0.003 0.000 0.912 271 T CB -0.080 68.788 68.868 0.001 0.000 1.794 271 T HN 0.492 nan 8.240 nan 0.000 0.457 272 M N 0.226 119.824 119.600 -0.003 0.000 2.653 272 M HA 0.215 4.717 4.480 0.038 0.000 0.259 272 M C 1.655 177.949 176.300 -0.009 0.000 1.244 272 M CA 0.415 55.712 55.300 -0.006 0.000 1.163 272 M CB -1.306 31.289 32.600 -0.009 0.000 1.309 272 M HN 0.324 nan 8.290 nan 0.000 0.509 273 D N 1.355 121.750 120.400 -0.008 0.000 2.103 273 D HA -0.179 4.484 4.640 0.038 0.000 0.190 273 D C 1.812 178.105 176.300 -0.012 0.000 0.997 273 D CA 1.649 55.642 54.000 -0.011 0.000 0.833 273 D CB 0.137 40.932 40.800 -0.009 0.000 0.961 273 D HN 0.280 nan 8.370 nan 0.000 0.447 274 E N -0.033 120.162 120.200 -0.009 0.000 2.072 274 E HA -0.052 4.320 4.350 0.038 0.000 0.191 274 E C 2.229 178.822 176.600 -0.012 0.000 0.985 274 E CA 0.636 57.030 56.400 -0.010 0.000 0.801 274 E CB 0.020 29.717 29.700 -0.005 0.000 0.750 274 E HN 0.161 nan 8.360 nan 0.000 0.452 275 R N 0.500 120.995 120.500 -0.008 0.000 2.073 275 R HA -0.049 4.314 4.340 0.038 0.000 0.234 275 R C 1.825 178.114 176.300 -0.017 0.000 1.134 275 R CA 1.313 57.407 56.100 -0.009 0.000 0.952 275 R CB -0.300 29.998 30.300 -0.003 0.000 0.850 275 R HN 0.227 nan 8.270 nan 0.000 0.433 276 N N 0.609 119.299 118.700 -0.018 0.000 2.188 276 N HA -0.164 4.599 4.740 0.038 0.000 0.184 276 N C 1.772 177.265 175.510 -0.028 0.000 1.018 276 N CA 0.830 53.866 53.050 -0.023 0.000 0.858 276 N CB -0.300 38.173 38.487 -0.022 0.000 0.989 276 N HN 0.254 nan 8.380 nan 0.000 0.426 277 R N 1.102 121.586 120.500 -0.026 0.000 2.105 277 R HA -0.122 4.241 4.340 0.038 0.000 0.239 277 R C 1.767 178.045 176.300 -0.036 0.000 1.135 277 R CA 1.282 57.364 56.100 -0.030 0.000 0.967 277 R CB 0.107 30.392 30.300 -0.025 0.000 0.861 277 R HN 0.128 nan 8.270 nan 0.000 0.442 278 Q N 0.516 120.294 119.800 -0.036 0.000 2.020 278 Q HA -0.156 4.207 4.340 0.038 0.000 0.202 278 Q C 2.220 178.186 176.000 -0.058 0.000 0.982 278 Q CA 1.400 57.174 55.803 -0.048 0.000 0.838 278 Q CB -0.371 28.341 28.738 -0.044 0.000 0.899 278 Q HN 0.379 nan 8.270 nan 0.000 0.423 279 I N 1.056 121.598 120.570 -0.047 0.000 2.335 279 I HA -0.271 3.922 4.170 0.038 0.000 0.251 279 I C 2.120 178.210 176.117 -0.045 0.000 1.129 279 I CA 1.133 62.407 61.300 -0.045 0.000 1.402 279 I CB -0.300 37.681 38.000 -0.033 0.000 1.069 279 I HN 0.136 nan 8.210 nan 0.000 0.424 280 A N -0.120 122.673 122.820 -0.046 0.000 1.883 280 A HA -0.229 4.114 4.320 0.038 0.000 0.217 280 A C 2.235 179.787 177.584 -0.053 0.000 1.186 280 A CA 1.806 53.813 52.037 -0.050 0.000 0.624 280 A CB -0.525 18.447 19.000 -0.046 0.000 0.822 280 A HN 0.375 nan 8.150 nan 0.000 0.444 281 E N -0.075 120.093 120.200 -0.054 0.000 2.047 281 E HA -0.101 4.272 4.350 0.038 0.000 0.191 281 E C 2.019 178.582 176.600 -0.062 0.000 0.987 281 E CA 1.011 57.378 56.400 -0.055 0.000 0.799 281 E CB -0.463 29.203 29.700 -0.057 0.000 0.752 281 E HN 0.731 nan 8.360 nan 0.000 0.449 282 I N 0.593 121.113 120.570 -0.084 0.000 2.179 282 I HA -0.197 3.996 4.170 0.038 0.000 0.242 282 I C 2.450 178.545 176.117 -0.036 0.000 1.088 282 I CA 1.436 62.669 61.300 -0.113 0.000 1.357 282 I CB -0.568 37.328 38.000 -0.173 0.000 1.051 282 I HN 0.116 nan 8.210 nan 0.000 0.409 283 G N 0.358 109.146 108.800 -0.019 0.000 2.402 283 G HA2 -0.194 3.789 3.960 0.038 0.000 0.216 283 G HA3 -0.194 3.789 3.960 0.038 0.000 0.216 283 G C 1.880 176.765 174.900 -0.025 0.000 1.162 283 G CA 0.753 45.853 45.100 0.002 0.000 0.777 283 G HN 0.484 nan 8.290 nan 0.000 0.539 284 A N 0.557 123.347 122.820 -0.049 0.000 1.940 284 A HA -0.052 4.291 4.320 0.038 0.000 0.219 284 A C 2.628 180.192 177.584 -0.033 0.000 1.176 284 A CA 2.410 54.408 52.037 -0.066 0.000 0.631 284 A CB -0.740 18.220 19.000 -0.067 0.000 0.814 284 A HN 0.412 nan 8.150 nan 0.000 0.446 285 S N -0.913 114.797 115.700 0.016 0.000 2.371 285 S HA -0.098 4.394 4.470 0.038 0.000 0.224 285 S C 1.927 176.641 174.600 0.190 0.000 1.029 285 S CA 1.228 59.494 58.200 0.110 0.000 0.978 285 S CB -0.471 62.795 63.200 0.109 0.000 0.833 285 S HN 0.555 nan 8.310 nan 0.000 0.466 286 L N 1.656 122.984 121.223 0.176 0.000 2.013 286 L HA -0.075 4.287 4.340 0.038 0.000 0.212 286 L C 1.883 178.969 176.870 0.361 0.000 1.073 286 L CA 1.856 56.872 54.840 0.294 0.000 0.753 286 L CB -0.598 41.648 42.059 0.312 0.000 0.890 286 L HN 0.294 nan 8.230 nan 0.000 0.432 287 I N -0.153 120.512 120.570 0.158 0.000 2.286 287 I HA -0.209 3.984 4.170 0.038 0.000 0.245 287 I C 2.498 178.647 176.117 0.053 0.000 1.104 287 I CA 1.371 62.696 61.300 0.041 0.000 1.397 287 I CB -1.337 36.490 38.000 -0.289 0.000 1.072 287 I HN 0.434 nan 8.210 nan 0.000 0.417 288 K N 0.300 120.658 120.400 -0.070 0.000 2.113 288 K HA -0.205 4.137 4.320 0.038 0.000 0.208 288 K C 1.579 177.986 176.600 -0.320 0.000 1.047 288 K CA 1.513 57.651 56.287 -0.248 0.000 0.928 288 K CB -0.046 32.215 32.500 -0.399 0.000 0.716 288 K HN 0.409 nan 8.250 nan 0.000 0.446 289 H N -1.188 117.908 119.070 0.045 0.000 2.520 289 H HA -0.013 4.564 4.556 0.035 0.000 0.284 289 H C 0.351 175.779 175.328 0.167 0.000 1.037 289 H CA -0.354 55.693 56.048 -0.002 0.000 1.168 289 H CB -0.201 29.444 29.762 -0.195 0.000 1.497 289 H HN 0.328 nan 8.280 nan 0.000 0.547 290 W N 0.000 121.379 121.300 0.132 0.000 2.388 290 W HA 0.000 4.683 4.660 0.039 0.000 0.303 290 W CA 0.000 57.453 57.345 0.180 0.000 1.226 290 W CB 0.000 29.617 29.460 0.262 0.000 1.126 290 W HN 0.000 nan 8.180 nan 0.000 0.535