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 1lhy_1_A DATA FIRST_RESID 26 DATA SEQUENCE HPETLVKVKD AEDQLGARVG YIELDLNSGK ILESFRPEER FPMMSTFKVL DATA SEQUENCE LcGAVLSRVD AGQEQLGRRI HYSQNDLVEY SPVTEKHLTD GMTVRELcSA DATA SEQUENCE AITMSDNTAA NLLLTTIGGP KELTAFLHNM GDHVTRLDRW EPELNEAIPN DATA SEQUENCE DERDTTMPAA MATTLRKLLT GELLTLASRQ QLIDWMEADK VAGPLLRSAL DATA SEQUENCE PAGWFIADKS GAGXERGSSG 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 0.000 175.289 175.328 -0.064 0.000 0.993 26 H CA 0.000 56.030 56.048 -0.030 0.000 1.023 26 H CB 0.000 29.722 29.762 -0.067 0.000 1.292 27 P HA -0.160 nan 4.420 nan 0.000 0.218 27 P C 0.941 178.286 177.300 0.076 0.000 1.146 27 P CA 1.044 64.175 63.100 0.052 0.000 0.813 27 P CB 0.512 32.197 31.700 -0.026 0.000 0.778 28 E N -0.336 119.940 120.200 0.126 0.000 2.204 28 E HA -0.089 4.295 4.350 0.056 0.000 0.195 28 E C 1.925 178.445 176.600 -0.133 0.000 0.990 28 E CA 1.241 57.545 56.400 -0.159 0.000 0.821 28 E CB -1.056 28.243 29.700 -0.668 0.000 0.750 28 E HN 0.318 nan 8.360 nan 0.000 0.477 29 T N 1.389 115.890 114.554 -0.088 0.000 2.942 29 T HA 0.026 4.410 4.350 0.056 0.000 0.265 29 T C 2.033 176.632 174.700 -0.169 0.000 1.062 29 T CA 0.333 62.380 62.100 -0.088 0.000 1.139 29 T CB -0.009 68.861 68.868 0.003 0.000 0.883 29 T HN 0.097 nan 8.240 nan 0.000 0.468 30 L N 0.659 121.834 121.223 -0.080 0.000 2.141 30 L HA -0.045 4.329 4.340 0.056 0.000 0.209 30 L C 2.582 179.342 176.870 -0.183 0.000 1.094 30 L CA 0.654 55.426 54.840 -0.113 0.000 0.763 30 L CB -0.643 41.451 42.059 0.058 0.000 0.908 30 L HN 0.145 nan 8.230 nan 0.000 0.437 31 V N -0.008 119.840 119.914 -0.110 0.000 2.287 31 V HA -0.279 3.874 4.120 0.056 0.000 0.248 31 V C 2.587 178.593 176.094 -0.146 0.000 1.053 31 V CA 1.616 63.857 62.300 -0.098 0.000 1.027 31 V CB -0.437 31.351 31.823 -0.057 0.000 0.646 31 V HN 0.407 nan 8.190 nan 0.000 0.447 32 K N -0.241 120.060 120.400 -0.166 0.000 2.097 32 K HA -0.047 4.307 4.320 0.056 0.000 0.205 32 K C 2.064 178.511 176.600 -0.254 0.000 1.050 32 K CA 1.012 57.193 56.287 -0.176 0.000 0.938 32 K CB -0.765 31.639 32.500 -0.160 0.000 0.718 32 K HN 0.426 nan 8.250 nan 0.000 0.442 33 V N 2.168 121.851 119.914 -0.384 0.000 2.343 33 V HA -0.184 3.970 4.120 0.056 0.000 0.247 33 V C 2.570 178.355 176.094 -0.514 0.000 1.051 33 V CA 1.477 63.467 62.300 -0.517 0.000 1.036 33 V CB -0.383 30.976 31.823 -0.773 0.000 0.654 33 V HN 0.272 nan 8.190 nan 0.000 0.451 34 K N 0.109 120.210 120.400 -0.498 0.000 2.097 34 K HA -0.206 4.148 4.320 0.056 0.000 0.205 34 K C 1.822 178.339 176.600 -0.139 0.000 1.050 34 K CA 1.726 57.842 56.287 -0.285 0.000 0.938 34 K CB -0.468 31.951 32.500 -0.134 0.000 0.718 34 K HN 0.432 nan 8.250 nan 0.000 0.442 35 D N 0.533 120.852 120.400 -0.135 0.000 2.123 35 D HA -0.137 4.537 4.640 0.056 0.000 0.196 35 D C 1.767 178.020 176.300 -0.079 0.000 0.992 35 D CA 1.497 55.447 54.000 -0.084 0.000 0.833 35 D CB -0.212 40.538 40.800 -0.083 0.000 0.954 35 D HN 0.285 nan 8.370 nan 0.000 0.455 36 A N 1.152 123.903 122.820 -0.115 0.000 1.883 36 A HA -0.249 4.104 4.320 0.056 0.000 0.217 36 A C 2.068 179.626 177.584 -0.044 0.000 1.186 36 A CA 1.739 53.724 52.037 -0.087 0.000 0.624 36 A CB -0.635 18.291 19.000 -0.122 0.000 0.822 36 A HN 0.231 nan 8.150 nan 0.000 0.444 37 E N -0.356 119.818 120.200 -0.042 0.000 2.118 37 E HA -0.205 4.178 4.350 0.056 0.000 0.195 37 E C 1.476 178.093 176.600 0.029 0.000 0.992 37 E CA 1.253 57.670 56.400 0.028 0.000 0.804 37 E CB -0.262 29.488 29.700 0.083 0.000 0.741 37 E HN 0.575 nan 8.360 nan 0.000 0.458 38 D N 0.387 120.792 120.400 0.008 0.000 2.117 38 D HA -0.128 4.545 4.640 0.056 0.000 0.198 38 D C 2.076 178.380 176.300 0.006 0.000 0.982 38 D CA 0.841 54.848 54.000 0.011 0.000 0.828 38 D CB -0.038 40.763 40.800 0.002 0.000 0.967 38 D HN 0.112 nan 8.370 nan 0.000 0.464 39 Q N 0.185 119.982 119.800 -0.005 0.000 2.079 39 Q HA 0.005 4.379 4.340 0.056 0.000 0.200 39 Q C 2.508 178.510 176.000 0.004 0.000 0.974 39 Q CA 0.598 56.398 55.803 -0.005 0.000 0.840 39 Q CB -0.212 28.516 28.738 -0.017 0.000 0.898 39 Q HN 0.378 nan 8.270 nan 0.000 0.430 40 L N -0.779 120.450 121.223 0.010 0.000 2.509 40 L HA 0.157 4.531 4.340 0.056 0.000 0.222 40 L C 0.997 177.887 176.870 0.033 0.000 1.123 40 L CA 0.380 55.233 54.840 0.022 0.000 0.856 40 L CB -0.338 41.739 42.059 0.030 0.000 0.985 40 L HN 0.288 nan 8.230 nan 0.000 0.456 41 G N 1.093 109.914 108.800 0.035 0.000 2.338 41 G HA2 -0.090 3.904 3.960 0.056 0.000 0.296 41 G HA3 -0.090 3.904 3.960 0.056 0.000 0.296 41 G C 0.047 174.980 174.900 0.054 0.000 1.040 41 G CA 0.362 45.486 45.100 0.040 0.000 1.004 41 G HN 0.647 nan 8.290 nan 0.000 0.509 42 A N -0.843 122.021 122.820 0.074 0.000 2.601 42 A HA 0.834 5.187 4.320 0.056 0.000 0.291 42 A C 0.068 177.742 177.584 0.149 0.000 1.075 42 A CA -0.673 51.424 52.037 0.100 0.000 0.671 42 A CB 0.909 19.969 19.000 0.100 0.000 1.277 42 A HN 0.596 nan 8.150 nan 0.000 0.417 43 R N -0.095 120.522 120.500 0.195 0.000 2.590 43 R HA 0.457 4.830 4.340 0.056 0.000 0.274 43 R C -0.967 175.574 176.300 0.401 0.000 1.061 43 R CA -0.027 56.256 56.100 0.306 0.000 1.081 43 R CB 0.697 31.177 30.300 0.299 0.000 0.984 43 R HN 0.382 nan 8.270 nan 0.000 0.448 44 V N 1.725 121.878 119.914 0.399 0.000 2.577 44 V HA 0.435 4.589 4.120 0.056 0.000 0.303 44 V C 0.281 176.549 176.094 0.289 0.000 1.042 44 V CA -0.795 61.648 62.300 0.238 0.000 0.872 44 V CB 2.066 33.934 31.823 0.076 0.000 0.998 44 V HN 0.962 nan 8.190 nan 0.000 0.423 45 G N 2.831 111.549 108.800 -0.136 0.000 2.371 45 G HA2 0.626 4.619 3.960 0.056 0.000 0.326 45 G HA3 0.626 4.619 3.960 0.056 0.000 0.326 45 G C -1.809 173.150 174.900 0.098 0.000 1.127 45 G CA -0.383 44.659 45.100 -0.097 0.000 0.885 45 G HN 0.626 nan 8.290 nan 0.000 0.477 46 Y N 1.824 122.175 120.300 0.085 0.000 2.513 46 Y HA 0.663 5.244 4.550 0.051 0.000 0.340 46 Y C -1.496 174.452 175.900 0.081 0.000 1.055 46 Y CA -1.573 56.561 58.100 0.056 0.000 1.020 46 Y CB 1.757 40.252 38.460 0.060 0.000 1.301 46 Y HN 0.406 nan 8.280 nan 0.000 0.453 47 I N 4.911 125.075 120.570 -0.676 0.000 2.656 47 I HA 0.325 4.528 4.170 0.056 0.000 0.292 47 I C -1.146 174.516 176.117 -0.758 0.000 1.144 47 I CA -0.749 60.217 61.300 -0.557 0.000 1.038 47 I CB 2.177 40.049 38.000 -0.213 0.000 1.244 47 I HN 0.738 nan 8.210 nan 0.000 0.420 48 E N 5.649 125.518 120.200 -0.551 0.000 2.185 48 E HA 0.541 4.925 4.350 0.056 0.000 0.261 48 E C -1.995 174.498 176.600 -0.177 0.000 0.879 48 E CA -0.649 55.562 56.400 -0.316 0.000 0.756 48 E CB 2.388 31.982 29.700 -0.177 0.000 1.152 48 E HN 0.428 nan 8.360 nan 0.000 0.416 49 L N 4.168 125.318 121.223 -0.123 0.000 2.365 49 L HA 0.356 4.730 4.340 0.056 0.000 0.273 49 L C -0.931 175.891 176.870 -0.081 0.000 1.000 49 L CA -0.538 54.247 54.840 -0.090 0.000 0.819 49 L CB 1.854 43.874 42.059 -0.065 0.000 1.284 49 L HN 0.498 nan 8.230 nan 0.000 0.418 50 D N 2.848 123.197 120.400 -0.086 0.000 2.358 50 D HA 0.051 4.724 4.640 0.056 0.000 0.258 50 D C 0.992 177.262 176.300 -0.049 0.000 1.223 50 D CA -0.008 53.942 54.000 -0.084 0.000 0.886 50 D CB 0.889 41.639 40.800 -0.083 0.000 1.120 50 D HN 0.549 nan 8.370 nan 0.000 0.482 51 L N 5.058 126.263 121.223 -0.031 0.000 2.083 51 L HA -0.108 4.266 4.340 0.056 0.000 0.209 51 L C 1.688 178.544 176.870 -0.023 0.000 1.083 51 L CA 1.709 56.541 54.840 -0.014 0.000 0.752 51 L CB -0.917 41.145 42.059 0.005 0.000 0.899 51 L HN 0.692 nan 8.230 nan 0.000 0.433 52 N N -1.113 117.568 118.700 -0.030 0.000 2.062 52 N HA -0.196 4.578 4.740 0.056 0.000 0.191 52 N C 1.717 177.208 175.510 -0.032 0.000 1.042 52 N CA 1.927 54.958 53.050 -0.032 0.000 0.845 52 N CB -0.025 38.442 38.487 -0.033 0.000 1.024 52 N HN 0.535 nan 8.380 nan 0.000 0.424 53 S N -1.417 114.262 115.700 -0.036 0.000 2.524 53 S HA 0.263 4.767 4.470 0.056 0.000 0.216 53 S C 1.365 175.943 174.600 -0.036 0.000 0.987 53 S CA 0.735 58.914 58.200 -0.035 0.000 0.909 53 S CB 0.398 63.576 63.200 -0.037 0.000 0.781 53 S HN 0.622 nan 8.310 nan 0.000 0.521 54 G N 1.377 110.154 108.800 -0.038 0.000 2.159 54 G HA2 -0.247 3.747 3.960 0.056 0.000 0.256 54 G HA3 -0.247 3.747 3.960 0.056 0.000 0.256 54 G C -0.073 174.801 174.900 -0.043 0.000 0.977 54 G CA 0.136 45.213 45.100 -0.038 0.000 0.652 54 G HN 0.575 nan 8.290 nan 0.000 0.531 55 K N 0.290 120.661 120.400 -0.048 0.000 2.382 55 K HA 0.333 4.687 4.320 0.056 0.000 0.275 55 K C 0.659 177.224 176.600 -0.058 0.000 1.009 55 K CA -0.259 55.998 56.287 -0.050 0.000 0.970 55 K CB 0.792 33.261 32.500 -0.053 0.000 0.934 55 K HN 0.121 nan 8.250 nan 0.000 0.479 56 I N 5.731 126.269 120.570 -0.054 0.000 2.281 56 I HA -0.022 4.182 4.170 0.056 0.000 0.293 56 I C 1.371 177.453 176.117 -0.058 0.000 1.085 56 I CA 0.218 61.482 61.300 -0.060 0.000 1.257 56 I CB 0.385 38.356 38.000 -0.047 0.000 1.430 56 I HN 0.587 nan 8.210 nan 0.000 0.489 57 L N 4.255 125.434 121.223 -0.073 0.000 2.072 57 L HA 0.007 4.381 4.340 0.056 0.000 0.205 57 L C 0.675 177.528 176.870 -0.028 0.000 1.079 57 L CA 1.143 55.946 54.840 -0.061 0.000 0.752 57 L CB -0.168 41.840 42.059 -0.086 0.000 0.906 57 L HN 0.534 nan 8.230 nan 0.000 0.436 58 E N -0.837 119.345 120.200 -0.029 0.000 2.392 58 E HA 0.471 4.855 4.350 0.056 0.000 0.279 58 E C -1.273 175.332 176.600 0.008 0.000 0.964 58 E CA -0.432 55.993 56.400 0.043 0.000 0.777 58 E CB 2.059 31.855 29.700 0.161 0.000 1.249 58 E HN 0.066 nan 8.360 nan 0.000 0.449 59 S N 1.593 117.368 115.700 0.124 0.000 2.565 59 S HA 0.778 5.282 4.470 0.056 0.000 0.269 59 S C -1.667 173.131 174.600 0.330 0.000 1.153 59 S CA -0.850 57.438 58.200 0.147 0.000 0.835 59 S CB 0.870 64.101 63.200 0.052 0.000 1.122 59 S HN 0.415 nan 8.310 nan 0.000 0.462 60 F N 2.021 122.070 119.950 0.166 0.000 2.607 60 F HA 0.593 5.152 4.527 0.053 0.000 0.322 60 F C 0.417 176.312 175.800 0.158 0.000 1.176 60 F CA -0.448 57.648 58.000 0.160 0.000 0.977 60 F CB 1.625 40.737 39.000 0.187 0.000 1.242 60 F HN 0.926 nan 8.300 nan 0.000 0.465 61 R N 3.649 124.095 120.500 -0.090 0.000 3.516 61 R HA -0.169 4.205 4.340 0.056 0.000 0.271 61 R C -2.052 174.354 176.300 0.176 0.000 1.098 61 R CA 0.644 56.779 56.100 0.058 0.000 0.732 61 R CB -1.451 28.995 30.300 0.244 0.000 1.152 61 R HN 0.502 nan 8.270 nan 0.000 0.455 62 P HA -0.206 nan 4.420 nan 0.000 0.217 62 P C 0.242 177.603 177.300 0.102 0.000 1.148 62 P CA 1.478 64.637 63.100 0.098 0.000 0.828 62 P CB 0.168 31.896 31.700 0.047 0.000 0.783 63 E N -0.495 119.753 120.200 0.080 0.000 2.585 63 E HA 0.175 4.558 4.350 0.056 0.000 0.206 63 E C 0.110 176.744 176.600 0.056 0.000 1.007 63 E CA -0.176 56.260 56.400 0.060 0.000 1.028 63 E CB 0.401 30.114 29.700 0.022 0.000 1.087 63 E HN 0.454 nan 8.360 nan 0.000 0.455 64 E N 0.945 121.214 120.200 0.115 0.000 2.232 64 E HA 0.373 4.757 4.350 0.056 0.000 0.265 64 E C -0.136 176.466 176.600 0.003 0.000 1.001 64 E CA -0.648 55.761 56.400 0.014 0.000 0.870 64 E CB 1.603 31.289 29.700 -0.023 0.000 1.175 64 E HN -0.038 nan 8.360 nan 0.000 0.407 65 R N 1.056 121.438 120.500 -0.196 0.000 2.457 65 R HA 0.489 4.863 4.340 0.056 0.000 0.284 65 R C -0.952 175.068 176.300 -0.466 0.000 1.024 65 R CA -0.277 55.720 56.100 -0.171 0.000 1.025 65 R CB 0.682 30.901 30.300 -0.135 0.000 1.063 65 R HN 0.308 nan 8.270 nan 0.000 0.493 66 F N 1.395 121.252 119.950 -0.155 0.000 2.601 66 F HA 0.352 4.913 4.527 0.057 0.000 0.309 66 F C -2.183 173.459 175.800 -0.262 0.000 1.089 66 F CA -2.741 55.147 58.000 -0.188 0.000 0.940 66 F CB 1.961 40.812 39.000 -0.248 0.000 1.273 66 F HN 0.293 nan 8.300 nan 0.000 0.450 67 P HA 0.217 nan 4.420 nan 0.000 0.271 67 P C 0.555 177.848 177.300 -0.011 0.000 1.226 67 P CA 0.091 63.195 63.100 0.006 0.000 0.765 67 P CB 0.586 32.322 31.700 0.061 0.000 0.835 68 M N 2.178 121.772 119.600 -0.010 0.000 2.175 68 M HA -0.117 4.397 4.480 0.056 0.000 0.264 68 M C 0.975 177.449 176.300 0.291 0.000 1.063 68 M CA 1.518 56.894 55.300 0.127 0.000 1.119 68 M CB -0.513 32.180 32.600 0.156 0.000 1.377 68 M HN 0.452 nan 8.290 nan 0.000 0.415 69 M N -1.573 118.156 119.600 0.215 0.000 7.319 69 M HA -0.347 4.167 4.480 0.056 0.000 0.133 69 M C 1.105 177.615 176.300 0.351 0.000 0.480 69 M CA 1.057 56.495 55.300 0.231 0.000 1.311 69 M CB -1.290 31.430 32.600 0.200 0.000 0.421 69 M HN 0.024 nan 8.290 nan 0.000 0.169 70 S N -0.156 115.700 115.700 0.260 0.000 2.493 70 S HA -0.118 4.386 4.470 0.056 0.000 0.243 70 S C 1.578 176.235 174.600 0.096 0.000 0.991 70 S CA 1.655 59.969 58.200 0.189 0.000 0.957 70 S CB -0.776 62.479 63.200 0.091 0.000 0.756 70 S HN 0.796 nan 8.310 nan 0.000 0.521 71 T N 0.339 115.003 114.554 0.185 0.000 2.977 71 T HA -0.130 4.254 4.350 0.056 0.000 0.271 71 T C 1.525 176.313 174.700 0.146 0.000 1.105 71 T CA 0.985 63.175 62.100 0.150 0.000 1.116 71 T CB -0.824 68.190 68.868 0.243 0.000 0.878 71 T HN 0.594 nan 8.240 nan 0.000 0.509 72 F N 1.814 121.821 119.950 0.095 0.000 2.451 72 F HA 0.284 4.845 4.527 0.056 0.000 0.299 72 F C 1.874 177.697 175.800 0.037 0.000 1.101 72 F CA 0.146 58.185 58.000 0.065 0.000 1.436 72 F CB -0.504 38.515 39.000 0.032 0.000 1.074 72 F HN 0.034 nan 8.300 nan 0.000 0.553 73 K N 0.773 120.622 120.400 -0.919 0.000 2.280 73 K HA -0.060 4.294 4.320 0.056 0.000 0.202 73 K C 2.040 178.432 176.600 -0.346 0.000 1.047 73 K CA 1.169 56.930 56.287 -0.877 0.000 0.942 73 K CB -0.297 31.784 32.500 -0.698 0.000 0.739 73 K HN 0.300 nan 8.250 nan 0.000 0.457 74 V N 1.646 121.467 119.914 -0.155 0.000 2.379 74 V HA -0.201 3.953 4.120 0.056 0.000 0.245 74 V C 2.086 178.199 176.094 0.031 0.000 1.044 74 V CA 1.451 63.742 62.300 -0.017 0.000 1.036 74 V CB -0.319 31.532 31.823 0.048 0.000 0.664 74 V HN 0.275 nan 8.190 nan 0.000 0.453 75 L N -0.739 120.520 121.223 0.060 0.000 2.046 75 L HA -0.172 4.202 4.340 0.056 0.000 0.208 75 L C 2.489 179.400 176.870 0.069 0.000 1.077 75 L CA 1.206 56.132 54.840 0.143 0.000 0.747 75 L CB -0.731 41.457 42.059 0.215 0.000 0.896 75 L HN 0.351 nan 8.230 nan 0.000 0.432 76 L N 0.088 121.311 121.223 -0.000 0.000 1.970 76 L HA -0.243 4.131 4.340 0.056 0.000 0.212 76 L C 2.472 179.273 176.870 -0.116 0.000 1.071 76 L CA 1.945 56.750 54.840 -0.058 0.000 0.751 76 L CB -0.832 41.154 42.059 -0.120 0.000 0.889 76 L HN 0.242 nan 8.230 nan 0.000 0.432 77 c N 0.364 118.901 118.600 -0.105 0.000 2.437 77 c HA 0.036 4.639 4.570 0.056 0.000 0.283 77 c C 2.681 176.801 174.090 0.051 0.000 1.424 77 c CA 0.443 56.745 56.329 -0.045 0.000 1.782 77 c CB -2.016 40.446 42.510 -0.080 0.000 1.833 77 c HN 0.797 nan 8.230 nan 0.000 0.532 78 G N 0.249 109.069 108.800 0.033 0.000 2.403 78 G HA2 0.070 4.064 3.960 0.056 0.000 0.216 78 G HA3 0.070 4.064 3.960 0.056 0.000 0.216 78 G C 1.835 176.652 174.900 -0.140 0.000 1.154 78 G CA 0.852 45.998 45.100 0.075 0.000 0.784 78 G HN 0.566 nan 8.290 nan 0.000 0.538 79 A N 0.272 122.788 122.820 -0.507 0.000 1.930 79 A HA 0.139 4.492 4.320 0.056 0.000 0.217 79 A C 2.566 179.897 177.584 -0.422 0.000 1.175 79 A CA 1.602 53.008 52.037 -1.051 0.000 0.627 79 A CB -0.540 17.834 19.000 -1.044 0.000 0.815 79 A HN 0.212 nan 8.150 nan 0.000 0.443 80 V N 0.212 119.995 119.914 -0.217 0.000 2.295 80 V HA -0.259 3.895 4.120 0.056 0.000 0.246 80 V C 2.558 178.638 176.094 -0.024 0.000 1.049 80 V CA 1.959 64.205 62.300 -0.091 0.000 1.024 80 V CB -0.755 31.041 31.823 -0.044 0.000 0.648 80 V HN 0.570 nan 8.190 nan 0.000 0.447 81 L N -0.184 121.053 121.223 0.023 0.000 2.083 81 L HA -0.171 4.202 4.340 0.056 0.000 0.209 81 L C 2.722 179.616 176.870 0.039 0.000 1.083 81 L CA 1.757 56.635 54.840 0.064 0.000 0.752 81 L CB -0.631 41.487 42.059 0.099 0.000 0.899 81 L HN 0.397 nan 8.230 nan 0.000 0.433 82 S N 0.009 115.719 115.700 0.017 0.000 2.370 82 S HA -0.198 4.305 4.470 0.056 0.000 0.226 82 S C 2.120 176.747 174.600 0.045 0.000 1.033 82 S CA 1.314 59.557 58.200 0.072 0.000 1.011 82 S CB -0.079 63.210 63.200 0.148 0.000 0.852 82 S HN 0.341 nan 8.310 nan 0.000 0.457 83 R N 0.024 120.523 120.500 -0.002 0.000 2.120 83 R HA -0.018 4.356 4.340 0.056 0.000 0.234 83 R C 2.219 178.533 176.300 0.022 0.000 1.123 83 R CA 1.438 57.543 56.100 0.010 0.000 0.975 83 R CB -0.458 29.835 30.300 -0.013 0.000 0.866 83 R HN 0.337 nan 8.270 nan 0.000 0.446 84 V N 1.336 121.265 119.914 0.025 0.000 2.358 84 V HA -0.206 3.948 4.120 0.056 0.000 0.246 84 V C 1.484 177.595 176.094 0.030 0.000 1.047 84 V CA 1.795 64.114 62.300 0.030 0.000 1.035 84 V CB -0.376 31.470 31.823 0.039 0.000 0.658 84 V HN 0.231 nan 8.190 nan 0.000 0.452 85 D N 0.831 121.252 120.400 0.035 0.000 2.178 85 D HA -0.101 4.572 4.640 0.056 0.000 0.201 85 D C 1.962 178.282 176.300 0.034 0.000 0.980 85 D CA 1.615 55.635 54.000 0.034 0.000 0.842 85 D CB -0.180 40.647 40.800 0.044 0.000 0.948 85 D HN 0.478 nan 8.370 nan 0.000 0.472 86 A N -0.384 122.459 122.820 0.039 0.000 2.251 86 A HA 0.416 4.770 4.320 0.056 0.000 0.209 86 A C 1.731 179.333 177.584 0.030 0.000 1.187 86 A CA 0.909 52.968 52.037 0.037 0.000 0.823 86 A CB -0.264 18.764 19.000 0.046 0.000 0.846 86 A HN 0.221 nan 8.150 nan 0.000 0.486 87 G N -0.798 108.018 108.800 0.027 0.000 2.153 87 G HA2 -0.334 3.660 3.960 0.056 0.000 0.252 87 G HA3 -0.334 3.660 3.960 0.056 0.000 0.252 87 G C 0.585 175.499 174.900 0.023 0.000 0.994 87 G CA 0.725 45.839 45.100 0.023 0.000 0.698 87 G HN 0.613 nan 8.290 nan 0.000 0.521 88 Q N -0.862 118.953 119.800 0.025 0.000 2.360 88 Q HA 0.358 4.732 4.340 0.056 0.000 0.202 88 Q C 0.764 176.777 176.000 0.022 0.000 0.915 88 Q CA 0.963 56.780 55.803 0.024 0.000 0.943 88 Q CB 0.599 29.352 28.738 0.025 0.000 1.064 88 Q HN 0.568 nan 8.270 nan 0.000 0.511 89 E N 0.002 120.215 120.200 0.022 0.000 2.433 89 E HA 0.281 4.664 4.350 0.056 0.000 0.278 89 E C -1.802 174.813 176.600 0.026 0.000 0.976 89 E CA -0.561 55.852 56.400 0.022 0.000 0.793 89 E CB 1.428 31.139 29.700 0.018 0.000 1.311 89 E HN -0.175 nan 8.360 nan 0.000 0.460 90 Q N 1.916 121.732 119.800 0.028 0.000 2.304 90 Q HA 0.436 4.810 4.340 0.056 0.000 0.270 90 Q C 0.275 176.298 176.000 0.038 0.000 1.035 90 Q CA -0.286 55.535 55.803 0.030 0.000 0.781 90 Q CB 1.915 30.667 28.738 0.024 0.000 1.261 90 Q HN 0.642 nan 8.270 nan 0.000 0.444 91 L N 0.641 121.894 121.223 0.051 0.000 2.127 91 L HA -0.136 4.238 4.340 0.056 0.000 0.211 91 L C 1.654 178.557 176.870 0.054 0.000 1.089 91 L CA 1.693 56.578 54.840 0.076 0.000 0.757 91 L CB -0.120 41.997 42.059 0.096 0.000 0.899 91 L HN 0.918 nan 8.230 nan 0.000 0.434 92 G N -0.768 108.053 108.800 0.036 0.000 2.920 92 G HA2 -0.083 3.911 3.960 0.056 0.000 0.208 92 G HA3 -0.083 3.911 3.960 0.056 0.000 0.208 92 G C 0.818 175.724 174.900 0.011 0.000 1.159 92 G CA -0.444 44.669 45.100 0.022 0.000 0.784 92 G HN 0.176 nan 8.290 nan 0.000 0.535 93 R N 0.790 121.299 120.500 0.014 0.000 2.489 93 R HA 0.227 4.601 4.340 0.056 0.000 0.287 93 R C 0.322 176.617 176.300 -0.009 0.000 1.053 93 R CA -0.490 55.615 56.100 0.009 0.000 1.036 93 R CB 0.326 30.636 30.300 0.017 0.000 0.966 93 R HN 0.159 nan 8.270 nan 0.000 0.432 94 R N 4.641 125.127 120.500 -0.024 0.000 2.357 94 R HA 0.290 4.664 4.340 0.056 0.000 0.296 94 R C -0.682 175.566 176.300 -0.087 0.000 1.052 94 R CA -0.318 55.731 56.100 -0.084 0.000 0.988 94 R CB 0.703 30.924 30.300 -0.131 0.000 1.025 94 R HN 0.581 nan 8.270 nan 0.000 0.469 95 I N 4.321 124.828 120.570 -0.104 0.000 2.406 95 I HA 0.280 4.484 4.170 0.056 0.000 0.290 95 I C -0.254 175.845 176.117 -0.030 0.000 0.999 95 I CA -0.838 60.455 61.300 -0.012 0.000 1.124 95 I CB 1.593 39.627 38.000 0.057 0.000 1.289 95 I HN 0.565 nan 8.210 nan 0.000 0.441 96 H N 5.936 125.077 119.070 0.119 0.000 2.479 96 H HA 0.533 5.123 4.556 0.057 0.000 0.335 96 H C -1.130 174.280 175.328 0.137 0.000 1.142 96 H CA -0.102 55.970 56.048 0.040 0.000 1.234 96 H CB 2.016 31.763 29.762 -0.025 0.000 1.503 96 H HN 0.524 nan 8.280 nan 0.000 0.510 97 Y N -1.286 119.103 120.300 0.147 0.000 2.744 97 Y HA 0.544 5.128 4.550 0.057 0.000 0.330 97 Y C -0.578 175.363 175.900 0.068 0.000 1.263 97 Y CA -1.122 57.027 58.100 0.082 0.000 1.065 97 Y CB 0.774 39.267 38.460 0.054 0.000 1.306 97 Y HN 0.582 nan 8.280 nan 0.000 0.459 98 S N -0.914 114.905 115.700 0.199 0.000 2.806 98 S HA 0.312 4.815 4.470 0.056 0.000 0.306 98 S C 0.405 175.092 174.600 0.145 0.000 1.167 98 S CA -0.471 57.781 58.200 0.086 0.000 0.847 98 S CB 1.789 65.012 63.200 0.039 0.000 1.216 98 S HN 0.773 nan 8.310 nan 0.000 0.532 99 Q N 1.127 120.973 119.800 0.076 0.000 2.112 99 Q HA -0.117 4.256 4.340 0.056 0.000 0.206 99 Q C 1.569 177.607 176.000 0.062 0.000 0.987 99 Q CA 2.385 58.228 55.803 0.067 0.000 0.858 99 Q CB -0.666 28.092 28.738 0.034 0.000 0.905 99 Q HN 0.693 nan 8.270 nan 0.000 0.420 100 N N 0.515 119.245 118.700 0.050 0.000 2.334 100 N HA -0.149 4.625 4.740 0.056 0.000 0.187 100 N C 0.638 176.169 175.510 0.034 0.000 1.016 100 N CA 1.424 54.492 53.050 0.031 0.000 0.879 100 N CB -0.149 38.350 38.487 0.019 0.000 0.965 100 N HN 0.429 nan 8.380 nan 0.000 0.438 101 D N 0.305 120.748 120.400 0.071 0.000 2.327 101 D HA 0.066 4.740 4.640 0.056 0.000 0.205 101 D C 0.600 176.923 176.300 0.038 0.000 0.989 101 D CA -0.011 54.023 54.000 0.057 0.000 0.873 101 D CB 0.553 41.414 40.800 0.103 0.000 0.955 101 D HN 0.196 nan 8.370 nan 0.000 0.515 102 L N 2.156 123.416 121.223 0.062 0.000 2.513 102 L HA 0.049 4.423 4.340 0.056 0.000 0.272 102 L C 0.486 177.373 176.870 0.029 0.000 1.187 102 L CA -0.184 54.680 54.840 0.041 0.000 0.895 102 L CB 0.721 42.817 42.059 0.062 0.000 1.147 102 L HN -0.153 nan 8.230 nan 0.000 0.483 103 V N 0.421 120.350 119.914 0.025 0.000 3.158 103 V HA 0.501 4.655 4.120 0.056 0.000 0.315 103 V C -0.217 175.909 176.094 0.054 0.000 1.148 103 V CA -1.164 61.161 62.300 0.043 0.000 1.042 103 V CB 1.720 33.579 31.823 0.060 0.000 1.101 103 V HN 0.818 nan 8.190 nan 0.000 0.448 104 E N 0.943 121.188 120.200 0.076 0.000 2.452 104 E HA 0.095 4.478 4.350 0.056 0.000 0.261 104 E C -0.486 176.221 176.600 0.178 0.000 0.987 104 E CA -0.046 56.418 56.400 0.107 0.000 0.926 104 E CB -0.068 29.694 29.700 0.104 0.000 0.934 104 E HN 1.295 nan 8.360 nan 0.000 0.452 105 Y N 1.998 122.310 120.300 0.020 0.000 2.908 105 Y HA -0.251 4.332 4.550 0.057 0.000 0.107 105 Y C -1.355 174.551 175.900 0.011 0.000 1.948 105 Y CA 0.936 59.046 58.100 0.016 0.000 1.029 105 Y CB -1.284 37.188 38.460 0.020 0.000 1.668 105 Y HN 0.555 nan 8.280 nan 0.000 0.326 106 S N 6.270 121.772 115.700 -0.329 0.000 2.359 106 S HA 0.224 4.728 4.470 0.056 0.000 0.148 106 S C -1.362 173.058 174.600 -0.299 0.000 1.610 106 S CA -0.126 57.895 58.200 -0.299 0.000 1.274 106 S CB 1.294 64.416 63.200 -0.130 0.000 1.380 106 S HN 0.526 nan 8.310 nan 0.000 0.380 107 P HA -0.063 nan 4.420 nan 0.000 0.219 107 P C 1.050 178.247 177.300 -0.171 0.000 1.146 107 P CA 0.917 63.839 63.100 -0.297 0.000 0.808 107 P CB 0.234 31.713 31.700 -0.368 0.000 0.779 108 V N 0.081 119.904 119.914 -0.152 0.000 2.690 108 V HA -0.077 4.077 4.120 0.056 0.000 0.240 108 V C 2.815 178.914 176.094 0.008 0.000 1.078 108 V CA 2.034 64.303 62.300 -0.051 0.000 1.102 108 V CB -1.524 30.294 31.823 -0.009 0.000 0.800 108 V HN 0.187 nan 8.190 nan 0.000 0.479 109 T N 0.410 114.952 114.554 -0.020 0.000 2.881 109 T HA -0.227 4.157 4.350 0.056 0.000 0.270 109 T C 1.567 176.359 174.700 0.152 0.000 1.068 109 T CA 1.658 63.792 62.100 0.058 0.000 1.131 109 T CB -0.436 68.323 68.868 -0.181 0.000 0.871 109 T HN 0.776 nan 8.240 nan 0.000 0.479 110 E N 1.327 121.543 120.200 0.027 0.000 2.347 110 E HA -0.060 4.324 4.350 0.056 0.000 0.196 110 E C 1.990 178.575 176.600 -0.025 0.000 1.008 110 E CA 0.593 57.012 56.400 0.031 0.000 0.852 110 E CB -0.199 29.492 29.700 -0.016 0.000 0.783 110 E HN 0.454 nan 8.360 nan 0.000 0.505 111 K N -0.105 120.220 120.400 -0.124 0.000 2.262 111 K HA 0.039 4.393 4.320 0.056 0.000 0.200 111 K C 0.964 177.344 176.600 -0.366 0.000 1.049 111 K CA 0.566 56.681 56.287 -0.288 0.000 0.979 111 K CB 0.264 32.483 32.500 -0.469 0.000 0.773 111 K HN 0.262 nan 8.250 nan 0.000 0.474 112 H N 0.168 119.280 119.070 0.071 0.000 2.488 112 H HA 0.067 4.656 4.556 0.056 0.000 0.294 112 H C 1.269 176.583 175.328 -0.024 0.000 1.088 112 H CA -0.164 55.913 56.048 0.049 0.000 1.086 112 H CB 0.473 30.281 29.762 0.078 0.000 1.569 112 H HN 0.028 nan 8.280 nan 0.000 0.548 113 L N 0.939 122.169 121.223 0.011 0.000 2.043 113 L HA -0.173 4.201 4.340 0.056 0.000 0.212 113 L C 1.978 178.717 176.870 -0.219 0.000 1.075 113 L CA 1.864 56.580 54.840 -0.207 0.000 0.752 113 L CB -0.643 41.382 42.059 -0.058 0.000 0.891 113 L HN 0.131 nan 8.230 nan 0.000 0.432 114 T N -1.021 113.489 114.554 -0.073 0.000 2.812 114 T HA -0.100 4.283 4.350 0.056 0.000 0.264 114 T C 1.352 176.066 174.700 0.023 0.000 1.042 114 T CA 1.403 63.484 62.100 -0.031 0.000 1.140 114 T CB -0.214 68.650 68.868 -0.007 0.000 0.870 114 T HN 0.353 nan 8.240 nan 0.000 0.445 115 D N 0.299 120.727 120.400 0.046 0.000 2.289 115 D HA 0.270 4.943 4.640 0.056 0.000 0.207 115 D C 1.383 177.676 176.300 -0.011 0.000 0.966 115 D CA 0.867 54.907 54.000 0.067 0.000 0.868 115 D CB -0.308 40.537 40.800 0.076 0.000 0.943 115 D HN 0.502 nan 8.370 nan 0.000 0.514 116 G N 0.258 109.002 108.800 -0.094 0.000 2.782 116 G HA2 -0.188 3.806 3.960 0.056 0.000 0.228 116 G HA3 -0.188 3.806 3.960 0.056 0.000 0.228 116 G C -0.526 174.343 174.900 -0.051 0.000 1.372 116 G CA -0.232 44.727 45.100 -0.235 0.000 0.862 116 G HN 0.126 nan 8.290 nan 0.000 0.547 117 M N 0.203 119.803 119.600 -0.000 0.000 2.520 117 M HA 0.493 5.007 4.480 0.056 0.000 0.283 117 M C 0.517 176.783 176.300 -0.056 0.000 1.237 117 M CA -0.309 54.974 55.300 -0.029 0.000 0.885 117 M CB 2.703 35.331 32.600 0.047 0.000 1.727 117 M HN 1.157 nan 8.290 nan 0.000 0.468 118 T N -1.318 113.196 114.554 -0.067 0.000 2.849 118 T HA 0.338 4.722 4.350 0.056 0.000 0.284 118 T C 1.061 175.743 174.700 -0.031 0.000 1.004 118 T CA -0.890 61.185 62.100 -0.042 0.000 1.021 118 T CB 0.926 69.779 68.868 -0.025 0.000 1.013 118 T HN 0.408 nan 8.240 nan 0.000 0.527 119 V N 1.396 121.303 119.914 -0.012 0.000 2.324 119 V HA -0.183 3.971 4.120 0.056 0.000 0.250 119 V C 2.986 179.070 176.094 -0.017 0.000 1.060 119 V CA 2.334 64.625 62.300 -0.016 0.000 1.042 119 V CB -1.064 30.768 31.823 0.014 0.000 0.650 119 V HN 0.959 nan 8.190 nan 0.000 0.450 120 R N 0.132 120.664 120.500 0.054 0.000 2.073 120 R HA -0.211 4.163 4.340 0.056 0.000 0.234 120 R C 2.277 178.597 176.300 0.034 0.000 1.134 120 R CA 2.105 58.300 56.100 0.160 0.000 0.952 120 R CB -0.228 30.187 30.300 0.191 0.000 0.850 120 R HN 0.621 nan 8.270 nan 0.000 0.433 121 E N 0.246 120.435 120.200 -0.018 0.000 2.150 121 E HA -0.156 4.227 4.350 0.056 0.000 0.193 121 E C 2.052 178.566 176.600 -0.144 0.000 0.985 121 E CA 1.046 57.404 56.400 -0.070 0.000 0.814 121 E CB 0.012 29.662 29.700 -0.085 0.000 0.752 121 E HN 0.377 nan 8.360 nan 0.000 0.466 122 L N 0.039 121.169 121.223 -0.156 0.000 2.072 122 L HA -0.186 4.187 4.340 0.056 0.000 0.205 122 L C 2.516 179.191 176.870 -0.324 0.000 1.079 122 L CA 0.658 55.381 54.840 -0.194 0.000 0.752 122 L CB -0.290 41.679 42.059 -0.150 0.000 0.906 122 L HN 0.301 nan 8.230 nan 0.000 0.436 123 c N -1.224 117.086 118.600 -0.484 0.000 2.429 123 c HA -0.169 4.434 4.570 0.056 0.000 0.277 123 c C 3.357 176.834 174.090 -1.022 0.000 1.262 123 c CA 1.341 57.162 56.329 -0.845 0.000 1.733 123 c CB -0.520 41.155 42.510 -1.392 0.000 2.010 123 c HN 0.583 nan 8.230 nan 0.000 0.483 124 S N 0.629 115.745 115.700 -0.974 0.000 2.359 124 S HA -0.168 4.336 4.470 0.056 0.000 0.224 124 S C 2.027 176.422 174.600 -0.342 0.000 1.035 124 S CA 1.840 59.641 58.200 -0.665 0.000 1.018 124 S CB -0.326 62.748 63.200 -0.211 0.000 0.876 124 S HN 0.620 nan 8.310 nan 0.000 0.448 125 A N 1.233 123.894 122.820 -0.264 0.000 1.902 125 A HA 0.222 4.576 4.320 0.056 0.000 0.217 125 A C 2.477 179.953 177.584 -0.179 0.000 1.181 125 A CA 1.890 53.825 52.037 -0.171 0.000 0.623 125 A CB -1.376 17.541 19.000 -0.137 0.000 0.818 125 A HN 0.779 nan 8.150 nan 0.000 0.443 126 A N -0.238 122.435 122.820 -0.244 0.000 1.873 126 A HA -0.019 4.335 4.320 0.056 0.000 0.215 126 A C 2.148 179.610 177.584 -0.202 0.000 1.186 126 A CA 1.525 53.430 52.037 -0.220 0.000 0.616 126 A CB -0.522 18.310 19.000 -0.280 0.000 0.823 126 A HN 0.480 nan 8.150 nan 0.000 0.442 127 I N -0.165 120.252 120.570 -0.256 0.000 2.235 127 I HA -0.169 4.034 4.170 0.056 0.000 0.241 127 I C 2.822 178.894 176.117 -0.076 0.000 1.085 127 I CA 1.779 62.982 61.300 -0.161 0.000 1.378 127 I CB -0.417 37.495 38.000 -0.146 0.000 1.076 127 I HN 0.522 nan 8.210 nan 0.000 0.415 128 T N -1.758 112.750 114.554 -0.076 0.000 2.985 128 T HA 0.004 4.387 4.350 0.056 0.000 0.266 128 T C 1.430 176.132 174.700 0.003 0.000 1.076 128 T CA 0.747 62.839 62.100 -0.014 0.000 1.135 128 T CB 0.168 69.040 68.868 0.006 0.000 0.890 128 T HN 0.073 nan 8.240 nan 0.000 0.480 129 M N 0.370 119.966 119.600 -0.006 0.000 2.300 129 M HA 0.423 4.937 4.480 0.056 0.000 0.313 129 M C 0.743 177.123 176.300 0.134 0.000 0.988 129 M CA -0.059 55.271 55.300 0.050 0.000 1.012 129 M CB -0.047 32.548 32.600 -0.009 0.000 1.586 129 M HN 0.248 nan 8.290 nan 0.000 0.562 130 S N 2.307 118.053 115.700 0.077 0.000 3.581 130 S HA -0.141 4.362 4.470 0.056 0.000 0.354 130 S C 0.268 174.977 174.600 0.182 0.000 1.059 130 S CA 0.692 58.970 58.200 0.130 0.000 1.060 130 S CB -1.383 61.937 63.200 0.199 0.000 0.908 130 S HN 0.634 nan 8.310 nan 0.000 0.475 131 D N 0.846 121.239 120.400 -0.011 0.000 2.412 131 D HA 0.047 4.721 4.640 0.056 0.000 0.257 131 D C 1.207 177.484 176.300 -0.038 0.000 1.217 131 D CA 0.013 53.936 54.000 -0.128 0.000 0.897 131 D CB 0.334 41.033 40.800 -0.168 0.000 1.132 131 D HN 0.231 nan 8.370 nan 0.000 0.493 132 N N 2.242 120.958 118.700 0.027 0.000 2.142 132 N HA -0.120 4.654 4.740 0.056 0.000 0.186 132 N C 1.585 177.121 175.510 0.043 0.000 1.023 132 N CA 1.091 54.197 53.050 0.093 0.000 0.852 132 N CB -0.229 38.351 38.487 0.155 0.000 0.998 132 N HN 0.422 nan 8.380 nan 0.000 0.424 133 T N 0.855 115.391 114.554 -0.030 0.000 2.788 133 T HA -0.042 4.342 4.350 0.056 0.000 0.268 133 T C 1.903 176.529 174.700 -0.123 0.000 1.044 133 T CA 1.245 63.299 62.100 -0.076 0.000 1.139 133 T CB -0.337 68.438 68.868 -0.156 0.000 0.867 133 T HN 0.327 nan 8.240 nan 0.000 0.454 134 A N 1.464 124.194 122.820 -0.151 0.000 1.908 134 A HA 0.052 4.406 4.320 0.056 0.000 0.218 134 A C 2.626 180.149 177.584 -0.101 0.000 1.181 134 A CA 1.977 53.915 52.037 -0.165 0.000 0.627 134 A CB -1.091 17.807 19.000 -0.169 0.000 0.818 134 A HN 0.518 nan 8.150 nan 0.000 0.445 135 A N 0.010 122.801 122.820 -0.048 0.000 1.898 135 A HA -0.178 4.176 4.320 0.056 0.000 0.216 135 A C 1.915 179.561 177.584 0.103 0.000 1.181 135 A CA 1.813 53.856 52.037 0.009 0.000 0.620 135 A CB -0.610 18.442 19.000 0.087 0.000 0.819 135 A HN 0.532 nan 8.150 nan 0.000 0.442 136 N N 0.187 118.984 118.700 0.161 0.000 2.166 136 N HA -0.075 4.699 4.740 0.056 0.000 0.186 136 N C 1.618 177.289 175.510 0.268 0.000 1.019 136 N CA 1.185 54.428 53.050 0.321 0.000 0.856 136 N CB -0.478 38.207 38.487 0.330 0.000 0.993 136 N HN 0.516 nan 8.380 nan 0.000 0.426 137 L N 0.311 121.587 121.223 0.088 0.000 2.017 137 L HA -0.113 4.261 4.340 0.056 0.000 0.208 137 L C 2.140 179.045 176.870 0.058 0.000 1.073 137 L CA 0.912 55.780 54.840 0.047 0.000 0.745 137 L CB -0.504 41.507 42.059 -0.080 0.000 0.894 137 L HN 0.132 nan 8.230 nan 0.000 0.432 138 L N -0.635 120.592 121.223 0.007 0.000 2.046 138 L HA -0.245 4.129 4.340 0.056 0.000 0.208 138 L C 2.567 179.437 176.870 0.000 0.000 1.077 138 L CA 1.082 55.911 54.840 -0.018 0.000 0.747 138 L CB -0.472 41.541 42.059 -0.075 0.000 0.896 138 L HN 0.252 nan 8.230 nan 0.000 0.432 139 L N -0.589 120.637 121.223 0.006 0.000 2.043 139 L HA -0.276 4.098 4.340 0.056 0.000 0.212 139 L C 2.647 179.516 176.870 -0.001 0.000 1.075 139 L CA 1.740 56.511 54.840 -0.115 0.000 0.752 139 L CB -0.632 41.167 42.059 -0.433 0.000 0.891 139 L HN 0.317 nan 8.230 nan 0.000 0.432 140 T N -1.542 113.149 114.554 0.229 0.000 2.746 140 T HA -0.195 4.189 4.350 0.056 0.000 0.267 140 T C 1.854 176.638 174.700 0.138 0.000 1.039 140 T CA 1.897 64.171 62.100 0.290 0.000 1.142 140 T CB -0.396 68.639 68.868 0.278 0.000 0.866 140 T HN 0.597 nan 8.240 nan 0.000 0.444 141 T N 1.603 116.208 114.554 0.084 0.000 2.881 141 T HA -0.069 4.315 4.350 0.056 0.000 0.270 141 T C 1.841 176.557 174.700 0.027 0.000 1.068 141 T CA 1.238 63.368 62.100 0.049 0.000 1.131 141 T CB -0.796 68.088 68.868 0.027 0.000 0.871 141 T HN 0.686 nan 8.240 nan 0.000 0.479 142 I N -3.015 117.559 120.570 0.007 0.000 3.956 142 I HA 0.655 4.858 4.170 0.056 0.000 0.333 142 I C 1.532 177.649 176.117 0.001 0.000 1.302 142 I CA 0.014 61.303 61.300 -0.018 0.000 1.122 142 I CB -0.098 37.859 38.000 -0.072 0.000 1.013 142 I HN 0.351 nan 8.210 nan 0.000 0.405 143 G N 0.781 109.601 108.800 0.033 0.000 2.168 143 G HA2 0.092 4.086 3.960 0.056 0.000 0.197 143 G HA3 0.092 4.086 3.960 0.056 0.000 0.197 143 G C 0.693 175.621 174.900 0.047 0.000 0.997 143 G CA -0.257 44.875 45.100 0.052 0.000 0.658 143 G HN 1.423 nan 8.290 nan 0.000 0.513 144 G N -0.554 108.233 108.800 -0.022 0.000 2.782 144 G HA2 0.102 4.096 3.960 0.056 0.000 0.228 144 G HA3 0.102 4.096 3.960 0.056 0.000 0.228 144 G C -0.771 173.959 174.900 -0.282 0.000 1.372 144 G CA 0.248 45.215 45.100 -0.221 0.000 0.862 144 G HN 0.632 nan 8.290 nan 0.000 0.547 145 P HA -0.155 nan 4.420 nan 0.000 0.218 145 P C 1.866 179.090 177.300 -0.127 0.000 1.154 145 P CA 2.238 65.144 63.100 -0.323 0.000 0.872 145 P CB -0.026 31.459 31.700 -0.357 0.000 0.790 146 K N -0.399 119.963 120.400 -0.063 0.000 2.103 146 K HA -0.231 4.123 4.320 0.056 0.000 0.207 146 K C 2.099 178.704 176.600 0.008 0.000 1.048 146 K CA 1.598 57.879 56.287 -0.011 0.000 0.930 146 K CB -0.201 32.310 32.500 0.018 0.000 0.716 146 K HN -0.058 nan 8.250 nan 0.000 0.444 147 E N 0.447 120.650 120.200 0.006 0.000 2.216 147 E HA -0.113 4.270 4.350 0.056 0.000 0.192 147 E C 1.684 178.328 176.600 0.073 0.000 0.988 147 E CA 0.433 56.856 56.400 0.037 0.000 0.834 147 E CB -0.119 29.595 29.700 0.024 0.000 0.772 147 E HN 0.248 nan 8.360 nan 0.000 0.479 148 L N 0.253 121.496 121.223 0.033 0.000 2.056 148 L HA -0.048 4.326 4.340 0.056 0.000 0.207 148 L C 2.044 179.020 176.870 0.177 0.000 1.078 148 L CA 2.144 57.038 54.840 0.091 0.000 0.749 148 L CB -1.078 40.998 42.059 0.029 0.000 0.901 148 L HN 0.108 nan 8.230 nan 0.000 0.433 149 T N 0.056 114.667 114.554 0.095 0.000 2.746 149 T HA -0.164 4.220 4.350 0.056 0.000 0.267 149 T C 1.902 176.684 174.700 0.135 0.000 1.039 149 T CA 1.408 63.568 62.100 0.101 0.000 1.142 149 T CB -0.512 68.382 68.868 0.044 0.000 0.866 149 T HN 0.523 nan 8.240 nan 0.000 0.444 150 A N 1.030 123.920 122.820 0.116 0.000 1.902 150 A HA -0.029 4.325 4.320 0.056 0.000 0.217 150 A C 2.012 179.699 177.584 0.172 0.000 1.181 150 A CA 1.400 53.501 52.037 0.106 0.000 0.623 150 A CB -0.961 18.081 19.000 0.070 0.000 0.818 150 A HN 0.514 nan 8.150 nan 0.000 0.443 151 F N 0.665 120.650 119.950 0.058 0.000 2.134 151 F HA -0.152 4.409 4.527 0.056 0.000 0.299 151 F C 1.842 177.694 175.800 0.087 0.000 1.097 151 F CA 1.761 59.800 58.000 0.065 0.000 1.264 151 F CB -0.292 38.739 39.000 0.052 0.000 1.001 151 F HN 0.146 nan 8.300 nan 0.000 0.479 152 L N -0.563 120.721 121.223 0.101 0.000 2.017 152 L HA -0.254 4.120 4.340 0.056 0.000 0.208 152 L C 2.747 179.618 176.870 0.002 0.000 1.073 152 L CA 1.671 56.504 54.840 -0.011 0.000 0.745 152 L CB -1.206 40.930 42.059 0.128 0.000 0.894 152 L HN 0.267 nan 8.230 nan 0.000 0.432 153 H N 0.422 119.500 119.070 0.013 0.000 2.352 153 H HA -0.207 4.383 4.556 0.057 0.000 0.299 153 H C 2.006 177.361 175.328 0.045 0.000 1.097 153 H CA 2.144 58.226 56.048 0.056 0.000 1.311 153 H CB 0.021 29.752 29.762 -0.051 0.000 1.377 153 H HN 0.296 nan 8.280 nan 0.000 0.504 154 N N 0.532 119.320 118.700 0.147 0.000 2.289 154 N HA -0.146 4.628 4.740 0.056 0.000 0.184 154 N C 1.682 177.164 175.510 -0.046 0.000 1.016 154 N CA 1.623 54.713 53.050 0.067 0.000 0.872 154 N CB -0.155 38.342 38.487 0.018 0.000 0.973 154 N HN 0.400 nan 8.380 nan 0.000 0.433 155 M N -2.992 116.500 119.600 -0.180 0.000 2.494 155 M HA 0.498 5.012 4.480 0.056 0.000 0.232 155 M C 1.064 177.282 176.300 -0.136 0.000 1.137 155 M CA 0.462 55.635 55.300 -0.210 0.000 1.012 155 M CB 0.220 32.583 32.600 -0.396 0.000 1.567 155 M HN -0.021 nan 8.290 nan 0.000 0.486 156 G N -0.561 108.182 108.800 -0.095 0.000 2.179 156 G HA2 -0.210 3.784 3.960 0.056 0.000 0.220 156 G HA3 -0.210 3.784 3.960 0.056 0.000 0.220 156 G C -0.534 174.208 174.900 -0.263 0.000 0.990 156 G CA 0.003 44.987 45.100 -0.193 0.000 0.646 156 G HN 0.553 nan 8.290 nan 0.000 0.517 157 D N 0.312 120.646 120.400 -0.110 0.000 2.428 157 D HA 0.389 5.062 4.640 0.056 0.000 0.221 157 D C 0.994 177.307 176.300 0.021 0.000 1.123 157 D CA -0.376 53.582 54.000 -0.070 0.000 0.869 157 D CB -0.068 40.724 40.800 -0.014 0.000 1.032 157 D HN 0.550 nan 8.370 nan 0.000 0.506 158 H N 1.656 120.592 119.070 -0.224 0.000 2.526 158 H HA 0.066 4.656 4.556 0.057 0.000 0.274 158 H C 1.590 176.887 175.328 -0.053 0.000 0.999 158 H CA -0.004 55.892 56.048 -0.253 0.000 1.157 158 H CB 1.164 30.742 29.762 -0.307 0.000 1.407 158 H HN 0.315 nan 8.280 nan 0.000 0.568 159 V N -3.148 116.815 119.914 0.081 0.000 3.219 159 V HA 0.131 4.285 4.120 0.056 0.000 0.240 159 V C 0.945 177.068 176.094 0.049 0.000 1.222 159 V CA -0.096 62.240 62.300 0.059 0.000 1.181 159 V CB 0.455 32.300 31.823 0.036 0.000 0.941 159 V HN -0.019 nan 8.190 nan 0.000 0.471 160 T N 5.093 119.678 114.554 0.051 0.000 2.867 160 T HA 0.447 4.831 4.350 0.056 0.000 0.297 160 T C 0.007 174.740 174.700 0.055 0.000 0.989 160 T CA 0.254 62.384 62.100 0.050 0.000 1.159 160 T CB -0.060 68.849 68.868 0.069 0.000 0.928 160 T HN 0.857 nan 8.240 nan 0.000 0.538 161 R N 2.158 122.675 120.500 0.028 0.000 2.604 161 R HA 0.701 5.075 4.340 0.056 0.000 0.281 161 R C -1.878 174.403 176.300 -0.032 0.000 1.020 161 R CA -1.129 54.979 56.100 0.012 0.000 0.899 161 R CB 1.038 31.343 30.300 0.007 0.000 1.205 161 R HN 0.412 nan 8.270 nan 0.000 0.450 162 L N 2.162 123.349 121.223 -0.060 0.000 2.322 162 L HA 0.446 4.820 4.340 0.056 0.000 0.281 162 L C -0.807 175.975 176.870 -0.146 0.000 1.014 162 L CA 0.194 54.939 54.840 -0.159 0.000 0.815 162 L CB 1.958 43.875 42.059 -0.238 0.000 1.247 162 L HN 0.860 nan 8.230 nan 0.000 0.421 163 D N 2.015 122.326 120.400 -0.147 0.000 2.482 163 D HA 0.237 4.911 4.640 0.056 0.000 0.251 163 D C 0.142 176.402 176.300 -0.067 0.000 1.073 163 D CA 0.166 54.115 54.000 -0.085 0.000 0.892 163 D CB 0.535 41.310 40.800 -0.041 0.000 1.202 163 D HN 0.388 nan 8.370 nan 0.000 0.496 164 R N -0.766 119.669 120.500 -0.108 0.000 3.029 164 R HA 0.600 4.974 4.340 0.056 0.000 0.239 164 R C -1.121 175.105 176.300 -0.124 0.000 1.351 164 R CA -0.869 55.244 56.100 0.021 0.000 1.052 164 R CB 1.093 31.429 30.300 0.059 0.000 1.354 164 R HN -0.069 nan 8.270 nan 0.000 0.499 165 W N 0.104 121.351 121.300 -0.090 0.000 2.703 165 W HA 0.363 5.058 4.660 0.057 0.000 0.359 165 W C -0.019 176.475 176.519 -0.042 0.000 1.168 165 W CA -0.608 56.695 57.345 -0.070 0.000 1.177 165 W CB 0.423 29.869 29.460 -0.024 0.000 1.434 165 W HN 0.140 nan 8.180 nan 0.000 0.618 166 E N 2.498 122.856 120.200 0.263 0.000 2.360 166 E HA 0.067 4.451 4.350 0.056 0.000 0.269 166 E C -1.580 175.121 176.600 0.169 0.000 1.022 166 E CA -1.129 55.387 56.400 0.194 0.000 0.887 166 E CB 1.089 30.920 29.700 0.218 0.000 0.990 166 E HN 0.131 nan 8.360 nan 0.000 0.426 167 P HA 0.106 nan 4.420 nan 0.000 0.267 167 P C 0.201 177.549 177.300 0.080 0.000 1.289 167 P CA 0.219 63.383 63.100 0.107 0.000 0.866 167 P CB 0.641 32.398 31.700 0.095 0.000 1.309 168 E N 1.240 121.486 120.200 0.077 0.000 2.209 168 E HA -0.166 4.218 4.350 0.056 0.000 0.196 168 E C 1.829 178.450 176.600 0.034 0.000 0.993 168 E CA 1.145 57.579 56.400 0.056 0.000 0.819 168 E CB -1.300 28.437 29.700 0.062 0.000 0.745 168 E HN 0.319 nan 8.360 nan 0.000 0.477 169 L N -0.655 120.578 121.223 0.017 0.000 2.450 169 L HA -0.025 4.349 4.340 0.056 0.000 0.224 169 L C 1.066 177.931 176.870 -0.009 0.000 1.149 169 L CA 1.485 56.300 54.840 -0.041 0.000 0.816 169 L CB -0.415 41.544 42.059 -0.166 0.000 0.932 169 L HN -0.004 nan 8.230 nan 0.000 0.449 170 N N 0.300 119.018 118.700 0.029 0.000 2.322 170 N HA -0.056 4.718 4.740 0.056 0.000 0.194 170 N C 1.297 176.830 175.510 0.039 0.000 1.126 170 N CA 0.316 53.395 53.050 0.048 0.000 0.845 170 N CB 0.211 38.738 38.487 0.067 0.000 0.976 170 N HN 0.623 nan 8.380 nan 0.000 0.475 171 E N 1.530 121.747 120.200 0.028 0.000 2.160 171 E HA -0.113 4.271 4.350 0.056 0.000 0.195 171 E C 0.338 176.951 176.600 0.022 0.000 0.991 171 E CA 0.666 57.080 56.400 0.023 0.000 0.810 171 E CB -0.032 29.678 29.700 0.017 0.000 0.742 171 E HN 0.286 nan 8.360 nan 0.000 0.466 172 A N 0.462 123.293 122.820 0.019 0.000 2.560 172 A HA -0.215 4.139 4.320 0.056 0.000 0.299 172 A C 0.233 177.821 177.584 0.008 0.000 1.484 172 A CA 0.572 52.620 52.037 0.018 0.000 0.749 172 A CB -2.435 16.589 19.000 0.040 0.000 1.072 172 A HN 0.361 nan 8.150 nan 0.000 0.426 173 I N 0.435 121.005 120.570 -0.000 0.000 2.618 173 I HA 0.106 4.310 4.170 0.056 0.000 0.284 173 I C -1.631 174.477 176.117 -0.015 0.000 1.146 173 I CA -1.619 59.678 61.300 -0.004 0.000 1.425 173 I CB 0.480 38.477 38.000 -0.006 0.000 1.383 173 I HN 0.181 nan 8.210 nan 0.000 0.562 174 P HA -0.041 nan 4.420 nan 0.000 0.261 174 P C -0.004 177.274 177.300 -0.037 0.000 1.173 174 P CA 0.732 63.816 63.100 -0.026 0.000 0.760 174 P CB 0.232 31.921 31.700 -0.017 0.000 0.783 175 N N -0.685 117.981 118.700 -0.057 0.000 2.936 175 N HA -0.207 4.567 4.740 0.056 0.000 0.236 175 N C -0.131 175.347 175.510 -0.052 0.000 0.930 175 N CA 1.234 54.248 53.050 -0.060 0.000 0.966 175 N CB -1.396 37.065 38.487 -0.045 0.000 1.090 175 N HN 0.499 nan 8.380 nan 0.000 0.592 176 D N 0.786 121.159 120.400 -0.044 0.000 2.351 176 D HA 0.082 4.756 4.640 0.056 0.000 0.251 176 D C 0.784 177.057 176.300 -0.046 0.000 1.137 176 D CA 0.408 54.386 54.000 -0.036 0.000 0.879 176 D CB 0.650 41.435 40.800 -0.025 0.000 1.181 176 D HN 0.240 nan 8.370 nan 0.000 0.448 177 E N 2.517 122.692 120.200 -0.040 0.000 2.474 177 E HA 0.031 4.415 4.350 0.056 0.000 0.194 177 E C 0.292 176.870 176.600 -0.037 0.000 1.041 177 E CA -0.083 56.291 56.400 -0.043 0.000 0.874 177 E CB 0.458 30.137 29.700 -0.035 0.000 0.914 177 E HN 0.294 nan 8.360 nan 0.000 0.498 178 R N 2.095 122.575 120.500 -0.033 0.000 2.585 178 R HA -0.042 4.332 4.340 0.056 0.000 0.275 178 R C -0.104 176.168 176.300 -0.047 0.000 1.018 178 R CA 0.383 56.462 56.100 -0.035 0.000 1.072 178 R CB 0.132 30.416 30.300 -0.027 0.000 0.953 178 R HN 0.091 nan 8.270 nan 0.000 0.419 179 D N 0.321 120.683 120.400 -0.063 0.000 2.772 179 D HA -0.161 4.513 4.640 0.056 0.000 0.233 179 D C -0.117 176.147 176.300 -0.060 0.000 1.143 179 D CA 1.720 55.669 54.000 -0.085 0.000 0.700 179 D CB -1.088 39.648 40.800 -0.106 0.000 1.076 179 D HN 0.733 nan 8.370 nan 0.000 0.430 180 T N -3.836 110.687 114.554 -0.051 0.000 2.940 180 T HA 0.722 5.106 4.350 0.056 0.000 0.288 180 T C 0.116 174.786 174.700 -0.050 0.000 1.045 180 T CA -0.530 61.533 62.100 -0.061 0.000 1.018 180 T CB 3.343 72.172 68.868 -0.064 0.000 1.151 180 T HN 0.036 nan 8.240 nan 0.000 0.529 181 T N -0.204 114.299 114.554 -0.084 0.000 2.778 181 T HA 0.673 5.057 4.350 0.056 0.000 0.293 181 T C -1.509 173.182 174.700 -0.016 0.000 1.144 181 T CA -0.928 61.144 62.100 -0.046 0.000 1.010 181 T CB 1.472 70.311 68.868 -0.048 0.000 1.325 181 T HN 0.715 nan 8.240 nan 0.000 0.515 182 M N 2.234 121.860 119.600 0.043 0.000 2.383 182 M HA 0.361 4.875 4.480 0.056 0.000 0.325 182 M C -1.888 174.491 176.300 0.132 0.000 1.092 182 M CA -2.172 53.197 55.300 0.115 0.000 0.961 182 M CB 2.458 35.107 32.600 0.082 0.000 1.672 182 M HN 0.375 nan 8.290 nan 0.000 0.438 183 P HA -0.217 nan 4.420 nan 0.000 0.216 183 P C 1.013 178.373 177.300 0.101 0.000 1.157 183 P CA 1.857 65.065 63.100 0.181 0.000 0.880 183 P CB 0.082 31.865 31.700 0.137 0.000 0.791 184 A N -0.378 122.484 122.820 0.070 0.000 1.902 184 A HA -0.127 4.227 4.320 0.056 0.000 0.217 184 A C 2.328 179.927 177.584 0.025 0.000 1.181 184 A CA 2.225 54.279 52.037 0.028 0.000 0.623 184 A CB -1.608 17.402 19.000 0.016 0.000 0.818 184 A HN 0.204 nan 8.150 nan 0.000 0.443 185 A N -0.910 121.932 122.820 0.037 0.000 1.858 185 A HA -0.113 4.241 4.320 0.056 0.000 0.216 185 A C 2.203 179.816 177.584 0.049 0.000 1.190 185 A CA 2.352 54.404 52.037 0.025 0.000 0.617 185 A CB -0.553 18.462 19.000 0.026 0.000 0.827 185 A HN 0.586 nan 8.150 nan 0.000 0.443 186 M N 0.495 120.151 119.600 0.093 0.000 2.108 186 M HA -0.077 4.436 4.480 0.056 0.000 0.261 186 M C 2.128 178.484 176.300 0.094 0.000 1.066 186 M CA 1.824 57.201 55.300 0.130 0.000 1.107 186 M CB -0.799 31.948 32.600 0.245 0.000 1.356 186 M HN 0.386 nan 8.290 nan 0.000 0.406 187 A N -0.663 122.199 122.820 0.070 0.000 1.865 187 A HA -0.224 4.129 4.320 0.056 0.000 0.217 187 A C 2.303 179.899 177.584 0.020 0.000 1.191 187 A CA 2.941 54.996 52.037 0.031 0.000 0.623 187 A CB -1.778 17.218 19.000 -0.006 0.000 0.826 187 A HN 0.721 nan 8.150 nan 0.000 0.444 188 T N -3.859 110.699 114.554 0.008 0.000 2.904 188 T HA -0.087 4.297 4.350 0.056 0.000 0.267 188 T C 1.765 176.466 174.700 0.002 0.000 1.059 188 T CA 1.917 64.013 62.100 -0.007 0.000 1.137 188 T CB -0.815 68.037 68.868 -0.027 0.000 0.879 188 T HN 0.309 nan 8.240 nan 0.000 0.467 189 T N 2.061 116.626 114.554 0.018 0.000 2.777 189 T HA 0.071 4.455 4.350 0.056 0.000 0.266 189 T C 1.732 176.464 174.700 0.054 0.000 1.040 189 T CA 1.092 63.209 62.100 0.029 0.000 1.141 189 T CB -0.478 68.421 68.868 0.051 0.000 0.868 189 T HN 0.222 nan 8.240 nan 0.000 0.444 190 L N 1.538 122.801 121.223 0.065 0.000 2.083 190 L HA 0.056 4.430 4.340 0.056 0.000 0.209 190 L C 2.452 179.357 176.870 0.058 0.000 1.083 190 L CA 1.713 56.599 54.840 0.076 0.000 0.752 190 L CB -0.604 41.501 42.059 0.078 0.000 0.899 190 L HN 0.094 nan 8.230 nan 0.000 0.433 191 R N -0.276 120.247 120.500 0.037 0.000 2.070 191 R HA -0.193 4.180 4.340 0.056 0.000 0.233 191 R C 2.264 178.575 176.300 0.019 0.000 1.137 191 R CA 1.930 58.043 56.100 0.022 0.000 0.945 191 R CB -0.195 30.108 30.300 0.005 0.000 0.845 191 R HN 0.352 nan 8.270 nan 0.000 0.430 192 K N 0.404 120.812 120.400 0.012 0.000 2.032 192 K HA -0.160 4.194 4.320 0.056 0.000 0.209 192 K C 2.221 178.838 176.600 0.030 0.000 1.048 192 K CA 1.771 58.062 56.287 0.006 0.000 0.927 192 K CB -0.286 32.206 32.500 -0.014 0.000 0.712 192 K HN 0.227 nan 8.250 nan 0.000 0.441 193 L N 0.861 122.117 121.223 0.056 0.000 2.046 193 L HA -0.190 4.184 4.340 0.056 0.000 0.208 193 L C 2.303 179.217 176.870 0.072 0.000 1.077 193 L CA 1.152 56.046 54.840 0.090 0.000 0.747 193 L CB -0.321 41.815 42.059 0.129 0.000 0.896 193 L HN 0.185 nan 8.230 nan 0.000 0.432 194 L N -1.317 119.942 121.223 0.059 0.000 2.209 194 L HA -0.036 4.337 4.340 0.056 0.000 0.207 194 L C 2.062 178.944 176.870 0.021 0.000 1.094 194 L CA 1.464 56.332 54.840 0.047 0.000 0.790 194 L CB -0.381 41.712 42.059 0.057 0.000 0.932 194 L HN 0.404 nan 8.230 nan 0.000 0.447 195 T N -4.608 109.954 114.554 0.014 0.000 3.058 195 T HA 0.260 4.644 4.350 0.056 0.000 0.278 195 T C 0.829 175.527 174.700 -0.003 0.000 0.974 195 T CA 0.168 62.266 62.100 -0.003 0.000 0.893 195 T CB 0.279 69.140 68.868 -0.012 0.000 1.138 195 T HN 0.127 nan 8.240 nan 0.000 0.529 196 G N 0.716 109.519 108.800 0.005 0.000 2.508 196 G HA2 0.444 4.437 3.960 0.056 0.000 0.278 196 G HA3 0.444 4.437 3.960 0.056 0.000 0.278 196 G C 0.385 175.287 174.900 0.004 0.000 1.389 196 G CA -0.433 44.667 45.100 -0.000 0.000 1.050 196 G HN 0.175 nan 8.290 nan 0.000 0.522 197 E N -0.654 119.547 120.200 0.002 0.000 2.474 197 E HA 0.024 4.408 4.350 0.056 0.000 0.195 197 E C 2.223 178.834 176.600 0.018 0.000 1.039 197 E CA -0.416 55.988 56.400 0.007 0.000 0.881 197 E CB 0.393 30.094 29.700 0.001 0.000 0.970 197 E HN 0.288 nan 8.360 nan 0.000 0.486 198 L N 0.331 121.568 121.223 0.023 0.000 2.042 198 L HA -0.090 4.284 4.340 0.056 0.000 0.210 198 L C 0.756 177.672 176.870 0.077 0.000 1.076 198 L CA 1.632 56.498 54.840 0.043 0.000 0.749 198 L CB -0.069 42.014 42.059 0.040 0.000 0.893 198 L HN -0.025 nan 8.230 nan 0.000 0.432 199 L N -1.352 119.914 121.223 0.071 0.000 2.332 199 L HA 0.384 4.758 4.340 0.056 0.000 0.269 199 L C 0.515 177.406 176.870 0.036 0.000 1.016 199 L CA -0.635 54.246 54.840 0.068 0.000 0.809 199 L CB 1.405 43.508 42.059 0.074 0.000 1.280 199 L HN 0.081 nan 8.230 nan 0.000 0.447 200 T N -2.129 112.441 114.554 0.026 0.000 2.788 200 T HA 0.154 4.537 4.350 0.056 0.000 0.287 200 T C 1.279 175.977 174.700 -0.003 0.000 1.007 200 T CA -0.772 61.334 62.100 0.009 0.000 1.005 200 T CB 0.813 69.684 68.868 0.005 0.000 1.012 200 T HN 0.325 nan 8.240 nan 0.000 0.530 201 L N 0.906 122.122 121.223 -0.011 0.000 2.079 201 L HA -0.094 4.280 4.340 0.056 0.000 0.210 201 L C 3.036 179.885 176.870 -0.035 0.000 1.081 201 L CA 2.369 57.196 54.840 -0.021 0.000 0.752 201 L CB -2.074 39.972 42.059 -0.022 0.000 0.896 201 L HN 1.003 nan 8.230 nan 0.000 0.433 202 A N -0.999 121.799 122.820 -0.037 0.000 1.877 202 A HA -0.185 4.169 4.320 0.056 0.000 0.216 202 A C 2.561 180.095 177.584 -0.084 0.000 1.186 202 A CA 2.048 54.051 52.037 -0.057 0.000 0.620 202 A CB -0.537 18.435 19.000 -0.046 0.000 0.822 202 A HN 0.437 nan 8.150 nan 0.000 0.443 203 S N -0.697 114.967 115.700 -0.060 0.000 2.355 203 S HA -0.110 4.394 4.470 0.056 0.000 0.222 203 S C 2.077 176.634 174.600 -0.071 0.000 1.031 203 S CA 1.216 59.374 58.200 -0.069 0.000 0.993 203 S CB -0.298 62.896 63.200 -0.010 0.000 0.859 203 S HN 0.588 nan 8.310 nan 0.000 0.453 204 R N 0.869 121.350 120.500 -0.032 0.000 2.103 204 R HA -0.152 4.222 4.340 0.056 0.000 0.242 204 R C 2.560 178.831 176.300 -0.048 0.000 1.142 204 R CA 1.568 57.658 56.100 -0.017 0.000 0.960 204 R CB -0.323 29.973 30.300 -0.006 0.000 0.858 204 R HN 0.254 nan 8.270 nan 0.000 0.439 205 Q N 0.670 120.426 119.800 -0.074 0.000 2.119 205 Q HA -0.205 4.169 4.340 0.056 0.000 0.201 205 Q C 1.976 177.872 176.000 -0.175 0.000 0.972 205 Q CA 1.703 57.452 55.803 -0.090 0.000 0.847 205 Q CB -0.079 28.610 28.738 -0.083 0.000 0.903 205 Q HN 0.167 nan 8.270 nan 0.000 0.433 206 Q N -0.527 119.104 119.800 -0.280 0.000 2.079 206 Q HA -0.108 4.266 4.340 0.056 0.000 0.200 206 Q C 1.799 177.378 176.000 -0.701 0.000 0.974 206 Q CA 1.383 56.833 55.803 -0.588 0.000 0.840 206 Q CB -0.501 27.819 28.738 -0.698 0.000 0.898 206 Q HN 0.452 nan 8.270 nan 0.000 0.430 207 L N -0.143 120.892 121.223 -0.314 0.000 2.017 207 L HA -0.047 4.327 4.340 0.056 0.000 0.208 207 L C 2.210 179.128 176.870 0.080 0.000 1.073 207 L CA 1.689 56.537 54.840 0.013 0.000 0.745 207 L CB -0.581 41.541 42.059 0.104 0.000 0.894 207 L HN 0.465 nan 8.230 nan 0.000 0.432 208 I N -0.990 119.600 120.570 0.033 0.000 2.439 208 I HA -0.244 3.960 4.170 0.056 0.000 0.251 208 I C 1.712 177.888 176.117 0.098 0.000 1.139 208 I CA 1.106 62.471 61.300 0.109 0.000 1.438 208 I CB -0.177 37.906 38.000 0.138 0.000 1.085 208 I HN 0.317 nan 8.210 nan 0.000 0.427 209 D N 0.306 120.697 120.400 -0.014 0.000 2.117 209 D HA -0.213 4.461 4.640 0.056 0.000 0.197 209 D C 1.876 178.215 176.300 0.066 0.000 0.987 209 D CA 1.153 55.138 54.000 -0.026 0.000 0.829 209 D CB -0.295 40.411 40.800 -0.156 0.000 0.961 209 D HN 0.408 nan 8.370 nan 0.000 0.460 210 W N 0.883 122.193 121.300 0.016 0.000 2.335 210 W HA -0.043 4.650 4.660 0.056 0.000 0.311 210 W C 2.377 178.892 176.519 -0.006 0.000 1.213 210 W CA 0.564 57.908 57.345 -0.001 0.000 1.274 210 W CB -1.018 28.438 29.460 -0.007 0.000 1.148 210 W HN 0.093 nan 8.180 nan 0.000 0.498 211 M N -0.439 119.306 119.600 0.242 0.000 2.213 211 M HA -0.175 4.339 4.480 0.056 0.000 0.263 211 M C 1.916 178.247 176.300 0.052 0.000 1.062 211 M CA 1.560 56.938 55.300 0.130 0.000 1.105 211 M CB -0.681 31.996 32.600 0.128 0.000 1.385 211 M HN 0.002 nan 8.290 nan 0.000 0.417 212 E N 0.589 120.805 120.200 0.027 0.000 2.150 212 E HA -0.102 4.282 4.350 0.056 0.000 0.193 212 E C 1.552 178.119 176.600 -0.055 0.000 0.985 212 E CA 0.953 57.294 56.400 -0.099 0.000 0.814 212 E CB 0.119 29.736 29.700 -0.137 0.000 0.752 212 E HN 0.470 nan 8.360 nan 0.000 0.466 213 A N 1.076 123.910 122.820 0.023 0.000 2.276 213 A HA -0.028 4.326 4.320 0.056 0.000 0.212 213 A C 0.385 177.989 177.584 0.033 0.000 1.230 213 A CA -0.105 51.955 52.037 0.037 0.000 0.844 213 A CB -0.097 18.957 19.000 0.091 0.000 0.860 213 A HN 0.146 nan 8.150 nan 0.000 0.486 214 D N 0.700 121.113 120.400 0.021 0.000 2.531 214 D HA -0.014 4.660 4.640 0.056 0.000 0.239 214 D C 0.726 177.030 176.300 0.007 0.000 1.144 214 D CA 0.517 54.526 54.000 0.015 0.000 0.869 214 D CB 0.694 41.497 40.800 0.005 0.000 1.160 214 D HN 0.152 nan 8.370 nan 0.000 0.484 215 K N 2.706 123.115 120.400 0.015 0.000 2.355 215 K HA 0.051 4.405 4.320 0.056 0.000 0.198 215 K C 1.165 177.776 176.600 0.018 0.000 1.039 215 K CA 0.213 56.510 56.287 0.016 0.000 1.075 215 K CB 0.744 33.258 32.500 0.025 0.000 0.870 215 K HN 0.419 nan 8.250 nan 0.000 0.540 216 V N -3.187 116.738 119.914 0.019 0.000 3.380 216 V HA 0.442 4.595 4.120 0.056 0.000 0.307 216 V C 1.103 177.195 176.094 -0.004 0.000 1.434 216 V CA 0.190 62.499 62.300 0.015 0.000 1.075 216 V CB 0.451 32.294 31.823 0.033 0.000 0.954 216 V HN 0.000 nan 8.190 nan 0.000 0.444 217 A N 0.640 123.455 122.820 -0.008 0.000 2.423 217 A HA 0.594 4.947 4.320 0.056 0.000 0.246 217 A C 1.960 179.530 177.584 -0.023 0.000 1.278 217 A CA 0.602 52.628 52.037 -0.017 0.000 0.903 217 A CB -0.486 18.503 19.000 -0.017 0.000 0.997 217 A HN 0.673 nan 8.150 nan 0.000 0.510 218 G N 1.652 110.439 108.800 -0.022 0.000 2.505 218 G HA2 -0.212 3.781 3.960 0.056 0.000 0.220 218 G HA3 -0.212 3.781 3.960 0.056 0.000 0.220 218 G C -0.383 174.498 174.900 -0.032 0.000 1.145 218 G CA 1.397 46.481 45.100 -0.027 0.000 0.761 218 G HN 0.510 nan 8.290 nan 0.000 0.571 219 P HA 0.102 nan 4.420 nan 0.000 0.230 219 P C 0.788 178.066 177.300 -0.036 0.000 1.158 219 P CA 0.392 63.473 63.100 -0.032 0.000 0.769 219 P CB 0.175 31.858 31.700 -0.028 0.000 0.807 220 L N -1.938 119.263 121.223 -0.036 0.000 2.630 220 L HA 0.158 4.532 4.340 0.056 0.000 0.170 220 L C 2.224 179.068 176.870 -0.043 0.000 1.724 220 L CA 0.087 54.904 54.840 -0.038 0.000 3.098 220 L CB -1.505 40.533 42.059 -0.036 0.000 2.970 220 L HN -0.293 nan 8.230 nan 0.000 0.834 221 L N -0.458 120.744 121.223 -0.035 0.000 2.079 221 L HA -0.202 4.172 4.340 0.056 0.000 0.210 221 L C 2.666 179.502 176.870 -0.056 0.000 1.081 221 L CA 1.319 56.137 54.840 -0.036 0.000 0.752 221 L CB -0.562 41.495 42.059 -0.004 0.000 0.896 221 L HN 0.417 nan 8.230 nan 0.000 0.433 222 R N 0.162 120.632 120.500 -0.050 0.000 2.127 222 R HA -0.152 4.222 4.340 0.056 0.000 0.238 222 R C 2.532 178.786 176.300 -0.076 0.000 1.134 222 R CA 1.611 57.674 56.100 -0.061 0.000 0.975 222 R CB -0.427 29.843 30.300 -0.050 0.000 0.865 222 R HN 0.499 nan 8.270 nan 0.000 0.447 223 S N -0.287 115.371 115.700 -0.070 0.000 2.474 223 S HA 0.009 4.512 4.470 0.056 0.000 0.235 223 S C 1.595 176.136 174.600 -0.097 0.000 0.997 223 S CA 0.819 58.975 58.200 -0.073 0.000 0.949 223 S CB 0.370 63.534 63.200 -0.059 0.000 0.766 223 S HN 0.322 nan 8.310 nan 0.000 0.517 224 A N 0.092 122.840 122.820 -0.119 0.000 2.503 224 A HA 0.594 4.948 4.320 0.056 0.000 0.263 224 A C 0.155 177.589 177.584 -0.251 0.000 1.258 224 A CA -0.492 51.450 52.037 -0.158 0.000 0.936 224 A CB -0.027 18.892 19.000 -0.135 0.000 1.070 224 A HN 0.427 nan 8.150 nan 0.000 0.522 225 L N 1.735 122.808 121.223 -0.249 0.000 2.313 225 L HA 0.451 4.825 4.340 0.056 0.000 0.282 225 L C -2.393 174.224 176.870 -0.422 0.000 1.092 225 L CA -1.818 52.794 54.840 -0.381 0.000 0.831 225 L CB 0.515 42.449 42.059 -0.208 0.000 1.159 225 L HN 0.022 nan 8.230 nan 0.000 0.442 226 P HA 0.185 nan 4.420 nan 0.000 0.269 226 P C -1.002 176.189 177.300 -0.182 0.000 1.215 226 P CA -0.307 62.510 63.100 -0.472 0.000 0.780 226 P CB 0.518 31.829 31.700 -0.649 0.000 0.898 227 A N 1.808 124.601 122.820 -0.045 0.000 2.445 227 A HA 0.455 4.809 4.320 0.056 0.000 0.242 227 A C 1.456 179.126 177.584 0.144 0.000 1.075 227 A CA 0.623 52.680 52.037 0.033 0.000 0.777 227 A CB -1.106 17.901 19.000 0.012 0.000 1.013 227 A HN 0.878 nan 8.150 nan 0.000 0.493 228 G N -0.122 108.759 108.800 0.136 0.000 2.176 228 G HA2 -0.232 3.762 3.960 0.056 0.000 0.253 228 G HA3 -0.232 3.762 3.960 0.056 0.000 0.253 228 G C -0.035 174.983 174.900 0.197 0.000 0.979 228 G CA 0.335 45.520 45.100 0.142 0.000 0.641 228 G HN 0.722 nan 8.290 nan 0.000 0.530 229 W N -0.055 121.216 121.300 -0.047 0.000 2.253 229 W HA 0.741 5.431 4.660 0.050 0.000 0.348 229 W C 0.389 176.925 176.519 0.029 0.000 1.229 229 W CA -0.976 56.344 57.345 -0.041 0.000 1.335 229 W CB 0.387 29.780 29.460 -0.111 0.000 1.165 229 W HN 0.089 nan 8.180 nan 0.000 0.631 230 F N 3.422 123.443 119.950 0.118 0.000 2.458 230 F HA 0.716 5.276 4.527 0.055 0.000 0.330 230 F C -0.835 175.036 175.800 0.119 0.000 1.082 230 F CA -1.522 56.522 58.000 0.073 0.000 0.995 230 F CB 0.698 39.701 39.000 0.005 0.000 1.170 230 F HN 0.151 nan 8.300 nan 0.000 0.478 231 I N 4.155 124.413 120.570 -0.520 0.000 2.710 231 I HA 0.621 4.825 4.170 0.056 0.000 0.290 231 I C -1.961 173.893 176.117 -0.439 0.000 1.318 231 I CA -0.467 60.716 61.300 -0.195 0.000 1.045 231 I CB 1.653 39.635 38.000 -0.030 0.000 1.307 231 I HN 0.825 nan 8.210 nan 0.000 0.424 232 A N 5.568 128.347 122.820 -0.067 0.000 2.335 232 A HA 0.819 5.173 4.320 0.056 0.000 0.304 232 A C -1.508 176.114 177.584 0.063 0.000 1.118 232 A CA -0.375 51.660 52.037 -0.002 0.000 0.757 232 A CB 0.951 20.074 19.000 0.204 0.000 1.188 232 A HN 0.715 nan 8.150 nan 0.000 0.460 233 D N 0.871 121.289 120.400 0.030 0.000 2.652 233 D HA 0.765 5.438 4.640 0.056 0.000 0.285 233 D C -0.981 175.335 176.300 0.026 0.000 1.173 233 D CA -0.702 53.318 54.000 0.034 0.000 0.981 233 D CB 1.177 41.986 40.800 0.016 0.000 1.440 233 D HN 0.277 nan 8.370 nan 0.000 0.485 234 K N -0.244 120.164 120.400 0.015 0.000 2.589 234 K HA 0.521 4.875 4.320 0.056 0.000 0.253 234 K C -1.354 175.242 176.600 -0.006 0.000 0.974 234 K CA -0.309 55.982 56.287 0.007 0.000 0.835 234 K CB 1.467 33.974 32.500 0.012 0.000 1.272 234 K HN 0.636 nan 8.250 nan 0.000 0.444 235 S N 1.271 116.966 115.700 -0.007 0.000 2.747 235 S HA 0.956 5.459 4.470 0.056 0.000 0.300 235 S C 0.097 174.707 174.600 0.018 0.000 1.121 235 S CA -0.446 57.746 58.200 -0.013 0.000 0.995 235 S CB 1.765 64.953 63.200 -0.020 0.000 1.113 235 S HN 0.756 nan 8.310 nan 0.000 0.547 236 G N -1.069 107.749 108.800 0.031 0.000 2.704 236 G HA2 0.770 4.764 3.960 0.056 0.000 0.293 236 G HA3 0.770 4.764 3.960 0.056 0.000 0.293 236 G C -1.519 173.418 174.900 0.062 0.000 1.421 236 G CA -0.483 44.660 45.100 0.072 0.000 0.870 236 G HN 1.320 nan 8.290 nan 0.000 0.492 237 A N -0.705 122.150 122.820 0.058 0.000 2.547 237 A HA 0.995 5.348 4.320 0.056 0.000 0.297 237 A C -0.065 177.551 177.584 0.054 0.000 1.056 237 A CA 0.096 52.160 52.037 0.045 0.000 0.688 237 A CB 1.816 20.817 19.000 0.001 0.000 1.282 237 A HN 2.125 nan 8.150 nan 0.000 0.400 241 R N 0.146 120.667 120.500 0.034 0.000 3.322 241 R HA -0.224 4.149 4.340 0.056 0.000 0.253 241 R C 0.550 176.879 176.300 0.048 0.000 0.987 241 R CA 0.848 56.970 56.100 0.037 0.000 0.666 241 R CB -1.987 28.333 30.300 0.034 0.000 1.072 241 R HN 0.972 nan 8.270 nan 0.000 0.447 242 G N -0.417 108.409 108.800 0.045 0.000 2.225 242 G HA2 -0.370 3.624 3.960 0.056 0.000 0.267 242 G HA3 -0.370 3.624 3.960 0.056 0.000 0.267 242 G C 0.003 174.947 174.900 0.073 0.000 1.024 242 G CA 0.512 45.642 45.100 0.050 0.000 0.784 242 G HN 0.425 nan 8.290 nan 0.000 0.507 243 S N -0.017 115.732 115.700 0.082 0.000 2.513 243 S HA 0.736 5.240 4.470 0.056 0.000 0.276 243 S C 0.327 174.992 174.600 0.107 0.000 1.254 243 S CA 0.103 58.374 58.200 0.118 0.000 1.053 243 S CB 1.676 64.951 63.200 0.126 0.000 0.958 243 S HN 0.622 nan 8.310 nan 0.000 0.491 244 S N 0.776 116.552 115.700 0.126 0.000 2.579 244 S HA 0.935 5.439 4.470 0.056 0.000 0.272 244 S C -0.140 174.520 174.600 0.100 0.000 1.141 244 S CA -0.872 57.380 58.200 0.087 0.000 0.843 244 S CB 2.188 65.412 63.200 0.041 0.000 1.122 244 S HN 0.995 nan 8.310 nan 0.000 0.468 245 G N 0.137 108.953 108.800 0.027 0.000 2.523 245 G HA2 0.701 4.695 3.960 0.056 0.000 0.291 245 G HA3 0.701 4.695 3.960 0.056 0.000 0.291 245 G C -2.140 172.637 174.900 -0.205 0.000 1.450 245 G CA -0.495 44.519 45.100 -0.142 0.000 0.790 245 G HN 0.830 nan 8.290 nan 0.000 0.496 246 I N 0.066 120.407 120.570 -0.382 0.000 2.785 246 I HA 0.609 4.813 4.170 0.056 0.000 0.293 246 I C -1.365 174.594 176.117 -0.263 0.000 1.446 246 I CA -1.277 59.888 61.300 -0.225 0.000 1.028 246 I CB 2.123 40.054 38.000 -0.115 0.000 1.349 246 I HN 0.756 nan 8.210 nan 0.000 0.438 247 I N 4.278 124.770 120.570 -0.129 0.000 2.608 247 I HA 1.015 5.218 4.170 0.056 0.000 0.295 247 I C -0.908 175.212 176.117 0.006 0.000 1.049 247 I CA -0.442 60.821 61.300 -0.062 0.000 1.063 247 I CB 1.937 39.937 38.000 0.001 0.000 1.248 247 I HN 0.674 nan 8.210 nan 0.000 0.424 248 A N 3.764 126.609 122.820 0.042 0.000 2.605 248 A HA 0.871 5.225 4.320 0.056 0.000 0.294 248 A C -1.461 176.203 177.584 0.133 0.000 1.062 248 A CA -0.429 51.660 52.037 0.088 0.000 0.682 248 A CB 1.515 20.567 19.000 0.086 0.000 1.278 248 A HN 1.360 nan 8.150 nan 0.000 0.410 249 A N 1.323 124.255 122.820 0.186 0.000 2.291 249 A HA 0.758 5.112 4.320 0.056 0.000 0.311 249 A C -0.415 177.378 177.584 0.348 0.000 1.224 249 A CA -0.264 51.911 52.037 0.231 0.000 0.821 249 A CB 0.068 19.197 19.000 0.216 0.000 1.172 249 A HN 2.108 nan 8.150 nan 0.000 0.494 250 L N 0.493 121.938 121.223 0.369 0.000 2.341 250 L HA 1.103 5.477 4.340 0.056 0.000 0.254 250 L C -0.176 176.943 176.870 0.416 0.000 1.040 250 L CA -0.721 54.389 54.840 0.450 0.000 0.837 250 L CB 2.197 44.502 42.059 0.410 0.000 1.425 250 L HN 1.090 nan 8.230 nan 0.000 0.414 251 G N -0.003 108.939 108.800 0.235 0.000 2.387 251 G HA2 0.517 4.511 3.960 0.056 0.000 0.294 251 G HA3 0.517 4.511 3.960 0.056 0.000 0.294 251 G C -3.429 170.934 174.900 -0.895 0.000 1.509 251 G CA -0.656 44.289 45.100 -0.258 0.000 0.806 251 G HN 0.549 nan 8.290 nan 0.000 0.546 255 G N 1.564 110.336 108.800 -0.046 0.000 2.244 255 G HA2 -0.350 3.644 3.960 0.056 0.000 0.274 255 G HA3 -0.350 3.644 3.960 0.056 0.000 0.274 255 G C 0.242 175.152 174.900 0.018 0.000 1.002 255 G CA 0.856 46.016 45.100 0.100 0.000 0.740 255 G HN 0.316 nan 8.290 nan 0.000 0.516 256 K N 0.611 120.927 120.400 -0.140 0.000 2.443 256 K HA 0.468 4.821 4.320 0.056 0.000 0.252 256 K C -2.601 173.802 176.600 -0.329 0.000 0.933 256 K CA -2.122 53.962 56.287 -0.337 0.000 0.792 256 K CB 3.083 35.448 32.500 -0.226 0.000 1.185 256 K HN -0.024 nan 8.250 nan 0.000 0.425 257 P HA 0.045 nan 4.420 nan 0.000 0.276 257 P C -0.338 176.933 177.300 -0.048 0.000 1.230 257 P CA -0.194 62.803 63.100 -0.172 0.000 0.776 257 P CB 1.323 32.880 31.700 -0.237 0.000 0.888 258 S N 2.097 117.870 115.700 0.121 0.000 2.728 258 S HA 0.288 4.792 4.470 0.056 0.000 0.257 258 S C 0.550 175.216 174.600 0.109 0.000 1.060 258 S CA -0.465 57.805 58.200 0.117 0.000 1.126 258 S CB 0.398 63.698 63.200 0.167 0.000 1.099 258 S HN 0.411 nan 8.310 nan 0.000 0.617 259 R N -0.044 120.572 120.500 0.193 0.000 2.739 259 R HA 0.640 5.014 4.340 0.056 0.000 0.271 259 R C -1.729 174.656 176.300 0.142 0.000 1.010 259 R CA -0.641 55.515 56.100 0.093 0.000 0.897 259 R CB 1.639 31.920 30.300 -0.031 0.000 1.236 259 R HN 0.149 nan 8.270 nan 0.000 0.466 260 I N 1.503 122.113 120.570 0.066 0.000 2.474 260 I HA 0.453 4.657 4.170 0.056 0.000 0.294 260 I C -0.774 175.362 176.117 0.032 0.000 1.005 260 I CA -1.031 60.310 61.300 0.068 0.000 1.113 260 I CB 2.230 40.252 38.000 0.036 0.000 1.289 260 I HN 0.168 nan 8.210 nan 0.000 0.436 261 V N 6.801 126.746 119.914 0.051 0.000 2.638 261 V HA 0.461 4.615 4.120 0.056 0.000 0.306 261 V C -0.513 175.570 176.094 -0.018 0.000 1.052 261 V CA -0.626 61.681 62.300 0.012 0.000 0.885 261 V CB 2.325 34.225 31.823 0.129 0.000 0.999 261 V HN 0.364 nan 8.190 nan 0.000 0.424 262 V N 6.340 126.204 119.914 -0.084 0.000 2.540 262 V HA 0.616 4.770 4.120 0.056 0.000 0.302 262 V C -0.565 175.467 176.094 -0.103 0.000 1.035 262 V CA -0.396 61.839 62.300 -0.108 0.000 0.873 262 V CB 1.969 33.769 31.823 -0.039 0.000 0.992 262 V HN 0.718 nan 8.190 nan 0.000 0.428 263 I N 4.995 125.418 120.570 -0.245 0.000 2.534 263 I HA 0.548 4.752 4.170 0.056 0.000 0.288 263 I C -1.533 174.326 176.117 -0.430 0.000 1.077 263 I CA -0.538 60.662 61.300 -0.167 0.000 1.051 263 I CB 2.139 40.118 38.000 -0.035 0.000 1.234 263 I HN 0.466 nan 8.210 nan 0.000 0.425 264 Y N 2.813 122.966 120.300 -0.245 0.000 2.512 264 Y HA 0.697 5.280 4.550 0.056 0.000 0.348 264 Y C 0.118 175.834 175.900 -0.307 0.000 0.990 264 Y CA -0.764 57.150 58.100 -0.310 0.000 1.033 264 Y CB 2.580 40.729 38.460 -0.518 0.000 1.259 264 Y HN 0.433 nan 8.280 nan 0.000 0.461 265 T N 0.844 115.497 114.554 0.165 0.000 2.932 265 T HA 0.645 5.029 4.350 0.056 0.000 0.318 265 T C -1.491 173.396 174.700 0.312 0.000 1.265 265 T CA -0.347 61.902 62.100 0.249 0.000 1.036 265 T CB 1.582 70.531 68.868 0.135 0.000 1.209 265 T HN 0.731 nan 8.240 nan 0.000 0.484 266 T N 1.147 115.892 114.554 0.319 0.000 2.885 266 T HA 0.597 4.980 4.350 0.056 0.000 0.322 266 T C 0.710 175.493 174.700 0.138 0.000 1.387 266 T CA 0.960 63.185 62.100 0.209 0.000 1.041 266 T CB 0.835 69.826 68.868 0.205 0.000 1.287 266 T HN 1.822 nan 8.240 nan 0.000 0.491 267 G N 1.792 110.645 108.800 0.089 0.000 2.194 267 G HA2 -0.189 3.805 3.960 0.056 0.000 0.236 267 G HA3 -0.189 3.805 3.960 0.056 0.000 0.236 267 G C 0.378 175.312 174.900 0.057 0.000 0.987 267 G CA 0.533 45.670 45.100 0.061 0.000 0.635 267 G HN 1.182 nan 8.290 nan 0.000 0.520 268 S N -0.241 115.498 115.700 0.065 0.000 2.592 268 S HA 0.515 5.019 4.470 0.056 0.000 0.271 268 S C 1.218 175.841 174.600 0.037 0.000 1.326 268 S CA 0.106 58.337 58.200 0.051 0.000 1.024 268 S CB 1.056 64.287 63.200 0.053 0.000 0.921 268 S HN 0.255 nan 8.310 nan 0.000 0.527 269 Q N 1.482 121.300 119.800 0.029 0.000 2.319 269 Q HA 0.266 4.640 4.340 0.056 0.000 0.202 269 Q C 0.529 176.540 176.000 0.018 0.000 0.896 269 Q CA -0.042 55.774 55.803 0.022 0.000 0.942 269 Q CB 0.229 28.977 28.738 0.018 0.000 1.083 269 Q HN 0.714 nan 8.270 nan 0.000 0.510 270 A N 1.668 124.500 122.820 0.020 0.000 2.386 270 A HA 0.300 4.654 4.320 0.056 0.000 0.248 270 A C 0.759 178.350 177.584 0.011 0.000 1.082 270 A CA -0.166 51.879 52.037 0.014 0.000 0.789 270 A CB 0.170 19.178 19.000 0.013 0.000 1.025 270 A HN 0.276 nan 8.150 nan 0.000 0.490 271 T N 0.238 114.795 114.554 0.006 0.000 2.802 271 T HA 0.259 4.643 4.350 0.056 0.000 0.305 271 T C 1.283 175.983 174.700 0.001 0.000 1.053 271 T CA 0.205 62.306 62.100 0.002 0.000 1.058 271 T CB 0.206 69.073 68.868 -0.002 0.000 0.988 271 T HN 0.514 nan 8.240 nan 0.000 0.539 272 M N 0.491 120.089 119.600 -0.003 0.000 2.117 272 M HA -0.104 4.410 4.480 0.056 0.000 0.262 272 M C 1.786 178.080 176.300 -0.011 0.000 1.065 272 M CA 1.679 56.974 55.300 -0.007 0.000 1.114 272 M CB -0.561 32.030 32.600 -0.015 0.000 1.361 272 M HN 0.657 nan 8.290 nan 0.000 0.408 273 D N 0.468 120.860 120.400 -0.012 0.000 2.144 273 D HA -0.141 4.533 4.640 0.056 0.000 0.199 273 D C 1.852 178.143 176.300 -0.015 0.000 0.984 273 D CA 1.273 55.264 54.000 -0.015 0.000 0.834 273 D CB -0.210 40.582 40.800 -0.014 0.000 0.955 273 D HN 0.474 nan 8.370 nan 0.000 0.465 274 E N 0.215 120.408 120.200 -0.011 0.000 2.072 274 E HA -0.063 4.321 4.350 0.056 0.000 0.190 274 E C 2.243 178.835 176.600 -0.012 0.000 0.982 274 E CA 0.443 56.837 56.400 -0.011 0.000 0.803 274 E CB 0.059 29.755 29.700 -0.006 0.000 0.755 274 E HN 0.165 nan 8.360 nan 0.000 0.453 275 R N 0.764 121.260 120.500 -0.006 0.000 2.081 275 R HA -0.096 4.278 4.340 0.056 0.000 0.235 275 R C 2.074 178.365 176.300 -0.016 0.000 1.131 275 R CA 1.321 57.419 56.100 -0.004 0.000 0.960 275 R CB -0.124 30.181 30.300 0.008 0.000 0.856 275 R HN 0.135 nan 8.270 nan 0.000 0.436 276 N N 0.469 119.157 118.700 -0.019 0.000 2.120 276 N HA -0.138 4.635 4.740 0.056 0.000 0.188 276 N C 1.672 177.162 175.510 -0.033 0.000 1.024 276 N CA 1.130 54.164 53.050 -0.027 0.000 0.852 276 N CB -0.241 38.231 38.487 -0.026 0.000 1.003 276 N HN 0.195 nan 8.380 nan 0.000 0.424 277 R N 0.653 121.134 120.500 -0.031 0.000 2.083 277 R HA -0.076 4.298 4.340 0.056 0.000 0.237 277 R C 2.016 178.290 176.300 -0.044 0.000 1.137 277 R CA 1.125 57.203 56.100 -0.036 0.000 0.951 277 R CB -0.061 30.220 30.300 -0.031 0.000 0.851 277 R HN 0.288 nan 8.270 nan 0.000 0.434 278 Q N 0.399 120.174 119.800 -0.042 0.000 2.084 278 Q HA -0.129 4.244 4.340 0.056 0.000 0.202 278 Q C 2.183 178.143 176.000 -0.067 0.000 0.978 278 Q CA 1.419 57.190 55.803 -0.053 0.000 0.844 278 Q CB -0.219 28.491 28.738 -0.045 0.000 0.898 278 Q HN 0.438 nan 8.270 nan 0.000 0.426 279 I N 0.416 120.952 120.570 -0.057 0.000 2.315 279 I HA -0.235 3.969 4.170 0.056 0.000 0.248 279 I C 2.245 178.326 176.117 -0.059 0.000 1.117 279 I CA 0.919 62.183 61.300 -0.061 0.000 1.404 279 I CB -0.347 37.623 38.000 -0.050 0.000 1.071 279 I HN 0.055 nan 8.210 nan 0.000 0.419 280 A N 0.499 123.285 122.820 -0.055 0.000 1.930 280 A HA -0.187 4.167 4.320 0.056 0.000 0.217 280 A C 2.207 179.751 177.584 -0.066 0.000 1.175 280 A CA 1.393 53.395 52.037 -0.058 0.000 0.627 280 A CB -0.471 18.495 19.000 -0.056 0.000 0.815 280 A HN 0.417 nan 8.150 nan 0.000 0.443 281 E N -0.193 119.966 120.200 -0.069 0.000 2.110 281 E HA -0.159 4.225 4.350 0.056 0.000 0.193 281 E C 1.880 178.429 176.600 -0.085 0.000 0.988 281 E CA 1.198 57.554 56.400 -0.073 0.000 0.804 281 E CB -0.329 29.328 29.700 -0.071 0.000 0.745 281 E HN 0.705 nan 8.360 nan 0.000 0.458 282 I N 1.060 121.565 120.570 -0.109 0.000 2.226 282 I HA -0.203 4.001 4.170 0.056 0.000 0.245 282 I C 2.603 178.669 176.117 -0.086 0.000 1.100 282 I CA 1.242 62.447 61.300 -0.158 0.000 1.374 282 I CB -0.617 37.244 38.000 -0.232 0.000 1.057 282 I HN 0.156 nan 8.210 nan 0.000 0.413 283 G N 0.549 109.320 108.800 -0.048 0.000 2.418 283 G HA2 -0.258 3.736 3.960 0.056 0.000 0.217 283 G HA3 -0.258 3.736 3.960 0.056 0.000 0.217 283 G C 1.880 176.759 174.900 -0.035 0.000 1.158 283 G CA 0.852 45.946 45.100 -0.010 0.000 0.771 283 G HN 0.496 nan 8.290 nan 0.000 0.545 284 A N 0.574 123.354 122.820 -0.067 0.000 1.908 284 A HA -0.072 4.282 4.320 0.056 0.000 0.218 284 A C 2.654 180.209 177.584 -0.049 0.000 1.181 284 A CA 2.478 54.463 52.037 -0.086 0.000 0.627 284 A CB -0.842 18.107 19.000 -0.085 0.000 0.818 284 A HN 0.466 nan 8.150 nan 0.000 0.445 285 S N -0.259 115.437 115.700 -0.008 0.000 2.368 285 S HA -0.129 4.375 4.470 0.056 0.000 0.224 285 S C 2.001 176.706 174.600 0.174 0.000 1.029 285 S CA 1.535 59.783 58.200 0.080 0.000 0.988 285 S CB -0.668 62.560 63.200 0.047 0.000 0.838 285 S HN 0.778 nan 8.310 nan 0.000 0.462 286 L N 0.710 122.024 121.223 0.151 0.000 2.046 286 L HA 0.055 4.429 4.340 0.056 0.000 0.208 286 L C 2.060 179.144 176.870 0.356 0.000 1.077 286 L CA 1.586 56.591 54.840 0.276 0.000 0.747 286 L CB -0.956 41.292 42.059 0.314 0.000 0.896 286 L HN 0.221 nan 8.230 nan 0.000 0.432 287 I N 0.452 121.129 120.570 0.179 0.000 2.202 287 I HA -0.208 3.995 4.170 0.056 0.000 0.242 287 I C 2.657 178.815 176.117 0.069 0.000 1.091 287 I CA 1.599 62.931 61.300 0.053 0.000 1.368 287 I CB -1.137 36.671 38.000 -0.320 0.000 1.058 287 I HN 0.518 nan 8.210 nan 0.000 0.410 288 K N 0.399 120.768 120.400 -0.051 0.000 2.063 288 K HA -0.192 4.162 4.320 0.056 0.000 0.208 288 K C 1.672 178.101 176.600 -0.286 0.000 1.048 288 K CA 1.410 57.569 56.287 -0.215 0.000 0.928 288 K CB -0.034 32.251 32.500 -0.358 0.000 0.713 288 K HN 0.426 nan 8.250 nan 0.000 0.442 289 H N -1.103 118.025 119.070 0.097 0.000 2.517 289 H HA -0.026 4.560 4.556 0.050 0.000 0.282 289 H C 0.429 175.889 175.328 0.221 0.000 1.023 289 H CA -0.346 55.749 56.048 0.079 0.000 1.169 289 H CB -0.177 29.546 29.762 -0.065 0.000 1.454 289 H HN 0.326 nan 8.280 nan 0.000 0.556 290 W N 0.000 121.396 121.300 0.160 0.000 2.388 290 W HA 0.000 4.694 4.660 0.057 0.000 0.303 290 W CA 0.000 57.463 57.345 0.197 0.000 1.226 290 W CB 0.000 29.630 29.460 0.283 0.000 1.126 290 W HN 0.000 nan 8.180 nan 0.000 0.535