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 1zg6_1_A DATA FIRST_RESID 26 DATA SEQUENCE HPETLVKVKD AEDQLGARVG YIELDLNSGK ILESFRPEER FPMMGTFKVL DATA SEQUENCE LcGAVLSRID AGQEQLGRRI HYSQNDLVEY SPVTEKHLTD GMTVRELcSA DATA SEQUENCE AITMSDNTAA NLLLTTIGGP KELTAFLHNM GDHVTRLDRW EPELNEAIPN DATA SEQUENCE DERDTTMPVA 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 0.000 175.288 175.328 -0.068 0.000 0.993 26 H CA 0.000 56.024 56.048 -0.040 0.000 1.023 26 H CB 0.000 29.722 29.762 -0.067 0.000 1.292 27 P HA -0.086 nan 4.420 nan 0.000 0.221 27 P C 1.166 178.453 177.300 -0.022 0.000 1.150 27 P CA 0.820 63.855 63.100 -0.109 0.000 0.800 27 P CB 0.508 32.102 31.700 -0.177 0.000 0.787 28 E N -0.785 119.476 120.200 0.102 0.000 2.209 28 E HA -0.112 4.251 4.350 0.021 0.000 0.196 28 E C 1.798 178.347 176.600 -0.086 0.000 0.993 28 E CA 1.304 57.665 56.400 -0.064 0.000 0.819 28 E CB -1.149 28.282 29.700 -0.448 0.000 0.745 28 E HN 0.281 nan 8.360 nan 0.000 0.477 29 T N 1.311 115.839 114.554 -0.044 0.000 2.812 29 T HA -0.012 4.351 4.350 0.021 0.000 0.264 29 T C 2.082 176.666 174.700 -0.193 0.000 1.042 29 T CA 0.488 62.539 62.100 -0.082 0.000 1.140 29 T CB -0.136 68.719 68.868 -0.021 0.000 0.870 29 T HN 0.099 nan 8.240 nan 0.000 0.445 30 L N 0.929 122.075 121.223 -0.129 0.000 2.191 30 L HA -0.074 4.278 4.340 0.021 0.000 0.212 30 L C 2.547 179.315 176.870 -0.171 0.000 1.103 30 L CA 0.551 55.296 54.840 -0.158 0.000 0.769 30 L CB -0.603 41.467 42.059 0.018 0.000 0.908 30 L HN 0.144 nan 8.230 nan 0.000 0.438 31 V N -0.043 119.807 119.914 -0.107 0.000 2.343 31 V HA -0.296 3.836 4.120 0.021 0.000 0.247 31 V C 2.619 178.635 176.094 -0.130 0.000 1.051 31 V CA 1.822 64.071 62.300 -0.086 0.000 1.036 31 V CB -0.392 31.401 31.823 -0.050 0.000 0.654 31 V HN 0.372 nan 8.190 nan 0.000 0.451 32 K N 0.358 120.666 120.400 -0.154 0.000 2.057 32 K HA -0.109 4.224 4.320 0.021 0.000 0.207 32 K C 1.854 178.298 176.600 -0.260 0.000 1.049 32 K CA 1.684 57.869 56.287 -0.170 0.000 0.931 32 K CB -0.805 31.605 32.500 -0.149 0.000 0.714 32 K HN 0.311 nan 8.250 nan 0.000 0.440 33 V N 1.654 121.321 119.914 -0.411 0.000 2.343 33 V HA -0.211 3.921 4.120 0.021 0.000 0.247 33 V C 2.535 178.275 176.094 -0.589 0.000 1.051 33 V CA 1.811 63.755 62.300 -0.594 0.000 1.036 33 V CB -0.527 30.746 31.823 -0.916 0.000 0.654 33 V HN 0.355 nan 8.190 nan 0.000 0.451 34 K N 0.388 120.480 120.400 -0.514 0.000 2.044 34 K HA -0.283 4.049 4.320 0.021 0.000 0.210 34 K C 1.981 178.508 176.600 -0.121 0.000 1.049 34 K CA 2.421 58.564 56.287 -0.241 0.000 0.927 34 K CB -0.564 31.890 32.500 -0.075 0.000 0.713 34 K HN 0.561 nan 8.250 nan 0.000 0.443 35 D N -0.213 120.115 120.400 -0.121 0.000 2.117 35 D HA -0.104 4.548 4.640 0.021 0.000 0.197 35 D C 1.676 177.934 176.300 -0.069 0.000 0.987 35 D CA 1.625 55.581 54.000 -0.072 0.000 0.829 35 D CB -0.044 40.715 40.800 -0.069 0.000 0.961 35 D HN 0.276 nan 8.370 nan 0.000 0.460 36 A N 0.446 123.201 122.820 -0.107 0.000 1.908 36 A HA -0.217 4.116 4.320 0.021 0.000 0.218 36 A C 2.148 179.706 177.584 -0.043 0.000 1.181 36 A CA 1.725 53.712 52.037 -0.083 0.000 0.627 36 A CB -0.707 18.223 19.000 -0.117 0.000 0.818 36 A HN 0.337 nan 8.150 nan 0.000 0.445 37 E N -0.321 119.852 120.200 -0.045 0.000 2.085 37 E HA -0.218 4.144 4.350 0.021 0.000 0.194 37 E C 1.608 178.229 176.600 0.036 0.000 0.994 37 E CA 1.199 57.621 56.400 0.036 0.000 0.801 37 E CB -0.254 29.512 29.700 0.111 0.000 0.743 37 E HN 0.541 nan 8.360 nan 0.000 0.453 38 D N 0.646 121.057 120.400 0.018 0.000 2.137 38 D HA -0.206 4.447 4.640 0.021 0.000 0.189 38 D C 2.108 178.416 176.300 0.012 0.000 0.998 38 D CA 1.265 55.275 54.000 0.017 0.000 0.839 38 D CB -0.297 40.506 40.800 0.004 0.000 0.962 38 D HN 0.174 nan 8.370 nan 0.000 0.446 39 Q N -0.225 119.575 119.800 -0.000 0.000 2.050 39 Q HA -0.070 4.282 4.340 0.021 0.000 0.202 39 Q C 2.568 178.573 176.000 0.008 0.000 0.980 39 Q CA 0.749 56.552 55.803 -0.001 0.000 0.840 39 Q CB -0.259 28.472 28.738 -0.012 0.000 0.898 39 Q HN 0.400 nan 8.270 nan 0.000 0.424 40 L N -0.361 120.870 121.223 0.013 0.000 2.492 40 L HA 0.084 4.437 4.340 0.021 0.000 0.223 40 L C 1.103 177.994 176.870 0.035 0.000 1.132 40 L CA 0.467 55.322 54.840 0.024 0.000 0.850 40 L CB -0.484 41.593 42.059 0.031 0.000 0.966 40 L HN 0.372 nan 8.230 nan 0.000 0.454 41 G N 0.956 109.778 108.800 0.037 0.000 2.305 41 G HA2 -0.174 3.799 3.960 0.021 0.000 0.287 41 G HA3 -0.174 3.799 3.960 0.021 0.000 0.287 41 G C 0.104 175.038 174.900 0.057 0.000 1.036 41 G CA 0.403 45.528 45.100 0.043 0.000 0.887 41 G HN 0.604 nan 8.290 nan 0.000 0.505 42 A N -0.922 121.944 122.820 0.076 0.000 2.587 42 A HA 0.843 5.175 4.320 0.021 0.000 0.293 42 A C 0.183 177.859 177.584 0.154 0.000 1.087 42 A CA -0.716 51.383 52.037 0.104 0.000 0.692 42 A CB 1.031 20.093 19.000 0.103 0.000 1.291 42 A HN 0.473 nan 8.150 nan 0.000 0.407 43 R N 0.307 120.926 120.500 0.197 0.000 2.484 43 R HA 0.358 4.711 4.340 0.021 0.000 0.293 43 R C -0.931 175.613 176.300 0.408 0.000 1.023 43 R CA 0.177 56.463 56.100 0.309 0.000 1.037 43 R CB 0.415 30.890 30.300 0.291 0.000 0.951 43 R HN 0.393 nan 8.270 nan 0.000 0.418 44 V N 2.713 122.868 119.914 0.402 0.000 2.409 44 V HA 0.377 4.509 4.120 0.021 0.000 0.291 44 V C 0.584 176.903 176.094 0.375 0.000 1.020 44 V CA -0.776 61.684 62.300 0.267 0.000 0.848 44 V CB 1.835 33.707 31.823 0.081 0.000 0.990 44 V HN 0.928 nan 8.190 nan 0.000 0.430 45 G N 3.445 112.197 108.800 -0.080 0.000 2.332 45 G HA2 0.561 4.534 3.960 0.021 0.000 0.310 45 G HA3 0.561 4.534 3.960 0.021 0.000 0.310 45 G C -1.494 173.457 174.900 0.084 0.000 1.123 45 G CA -0.289 44.769 45.100 -0.070 0.000 0.873 45 G HN 0.691 nan 8.290 nan 0.000 0.460 46 Y N 2.191 122.558 120.300 0.110 0.000 2.470 46 Y HA 0.707 5.267 4.550 0.017 0.000 0.341 46 Y C -1.355 174.588 175.900 0.072 0.000 1.021 46 Y CA -1.289 56.836 58.100 0.042 0.000 1.025 46 Y CB 1.991 40.468 38.460 0.028 0.000 1.266 46 Y HN 0.619 nan 8.280 nan 0.000 0.448 47 I N 4.562 124.746 120.570 -0.644 0.000 2.802 47 I HA 0.460 4.643 4.170 0.021 0.000 0.298 47 I C -1.843 173.863 176.117 -0.685 0.000 1.176 47 I CA -0.495 60.482 61.300 -0.538 0.000 1.025 47 I CB 2.194 40.078 38.000 -0.193 0.000 1.243 47 I HN 0.805 nan 8.210 nan 0.000 0.424 48 E N 7.006 126.947 120.200 -0.432 0.000 2.244 48 E HA 0.493 4.855 4.350 0.021 0.000 0.260 48 E C -2.119 174.399 176.600 -0.137 0.000 0.884 48 E CA -0.685 55.562 56.400 -0.257 0.000 0.777 48 E CB 1.927 31.526 29.700 -0.167 0.000 1.197 48 E HN 0.602 nan 8.360 nan 0.000 0.416 49 L N 4.090 125.254 121.223 -0.099 0.000 2.362 49 L HA 0.443 4.795 4.340 0.021 0.000 0.275 49 L C -0.882 175.959 176.870 -0.049 0.000 0.998 49 L CA -0.558 54.242 54.840 -0.065 0.000 0.820 49 L CB 1.810 43.839 42.059 -0.049 0.000 1.270 49 L HN 0.548 nan 8.230 nan 0.000 0.415 50 D N 2.636 123.004 120.400 -0.052 0.000 2.401 50 D HA 0.040 4.693 4.640 0.021 0.000 0.254 50 D C 1.001 177.289 176.300 -0.019 0.000 1.192 50 D CA -0.055 53.919 54.000 -0.043 0.000 0.885 50 D CB 1.040 41.811 40.800 -0.049 0.000 1.147 50 D HN 0.539 nan 8.370 nan 0.000 0.478 51 L N 5.079 126.302 121.223 -0.000 0.000 2.012 51 L HA -0.156 4.197 4.340 0.021 0.000 0.210 51 L C 1.744 178.609 176.870 -0.008 0.000 1.073 51 L CA 1.741 56.585 54.840 0.006 0.000 0.748 51 L CB -0.958 41.113 42.059 0.020 0.000 0.891 51 L HN 0.613 nan 8.230 nan 0.000 0.431 52 N N -0.986 117.706 118.700 -0.013 0.000 2.092 52 N HA -0.164 4.588 4.740 0.021 0.000 0.189 52 N C 1.906 177.405 175.510 -0.019 0.000 1.040 52 N CA 1.820 54.859 53.050 -0.018 0.000 0.845 52 N CB 0.012 38.488 38.487 -0.019 0.000 1.017 52 N HN 0.545 nan 8.380 nan 0.000 0.426 53 S N -0.968 114.720 115.700 -0.021 0.000 2.496 53 S HA 0.149 4.631 4.470 0.021 0.000 0.224 53 S C 1.435 176.021 174.600 -0.023 0.000 0.996 53 S CA 1.058 59.244 58.200 -0.022 0.000 0.927 53 S CB -0.146 63.040 63.200 -0.025 0.000 0.774 53 S HN 0.552 nan 8.310 nan 0.000 0.524 54 G N 1.448 110.234 108.800 -0.023 0.000 2.166 54 G HA2 -0.319 3.653 3.960 0.021 0.000 0.260 54 G HA3 -0.319 3.653 3.960 0.021 0.000 0.260 54 G C -0.016 174.867 174.900 -0.028 0.000 0.986 54 G CA 0.627 45.713 45.100 -0.024 0.000 0.683 54 G HN 0.751 nan 8.290 nan 0.000 0.527 55 K N 0.099 120.480 120.400 -0.031 0.000 2.202 55 K HA 0.517 4.850 4.320 0.021 0.000 0.264 55 K C 0.535 177.113 176.600 -0.037 0.000 1.010 55 K CA -0.767 55.501 56.287 -0.032 0.000 0.940 55 K CB 0.287 32.768 32.500 -0.032 0.000 0.983 55 K HN 0.197 nan 8.250 nan 0.000 0.475 56 I N 5.688 126.238 120.570 -0.034 0.000 2.396 56 I HA -0.033 4.149 4.170 0.021 0.000 0.289 56 I C 1.119 177.215 176.117 -0.036 0.000 1.056 56 I CA -0.058 61.221 61.300 -0.036 0.000 1.365 56 I CB 0.748 38.733 38.000 -0.025 0.000 1.407 56 I HN 0.614 nan 8.210 nan 0.000 0.509 57 L N 5.028 126.222 121.223 -0.048 0.000 2.298 57 L HA 0.246 4.599 4.340 0.021 0.000 0.209 57 L C 0.435 177.300 176.870 -0.008 0.000 1.084 57 L CA 0.706 55.520 54.840 -0.044 0.000 0.816 57 L CB 0.008 42.020 42.059 -0.079 0.000 0.967 57 L HN 0.574 nan 8.230 nan 0.000 0.460 58 E N -0.293 119.914 120.200 0.011 0.000 2.375 58 E HA 0.442 4.804 4.350 0.021 0.000 0.280 58 E C -1.337 175.325 176.600 0.104 0.000 0.972 58 E CA -0.148 56.310 56.400 0.096 0.000 0.782 58 E CB 2.533 32.362 29.700 0.216 0.000 1.229 58 E HN 0.006 nan 8.360 nan 0.000 0.439 59 S N 0.795 116.606 115.700 0.186 0.000 2.570 59 S HA 0.816 5.298 4.470 0.021 0.000 0.270 59 S C -1.400 173.410 174.600 0.349 0.000 1.149 59 S CA -0.832 57.492 58.200 0.207 0.000 0.837 59 S CB 1.567 64.822 63.200 0.092 0.000 1.124 59 S HN 0.405 nan 8.310 nan 0.000 0.465 60 F N 2.129 122.191 119.950 0.186 0.000 2.839 60 F HA 0.535 5.073 4.527 0.018 0.000 0.344 60 F C 0.174 176.076 175.800 0.171 0.000 1.242 60 F CA -0.354 57.749 58.000 0.172 0.000 1.091 60 F CB 1.283 40.398 39.000 0.191 0.000 1.374 60 F HN 0.918 nan 8.300 nan 0.000 0.553 61 R N 3.958 124.380 120.500 -0.130 0.000 3.333 61 R HA -0.144 4.208 4.340 0.021 0.000 0.256 61 R C -2.260 174.146 176.300 0.176 0.000 1.010 61 R CA 0.676 56.794 56.100 0.030 0.000 0.680 61 R CB -1.237 29.172 30.300 0.181 0.000 1.102 61 R HN 0.463 nan 8.270 nan 0.000 0.440 62 P HA -0.109 nan 4.420 nan 0.000 0.229 62 P C 0.135 177.508 177.300 0.123 0.000 1.160 62 P CA 1.132 64.306 63.100 0.122 0.000 0.777 62 P CB 0.328 32.069 31.700 0.069 0.000 0.814 63 E N -0.330 119.929 120.200 0.098 0.000 2.789 63 E HA 0.158 4.521 4.350 0.021 0.000 0.208 63 E C -0.075 176.563 176.600 0.063 0.000 0.988 63 E CA -0.197 56.247 56.400 0.073 0.000 1.092 63 E CB 0.477 30.197 29.700 0.034 0.000 1.066 63 E HN 0.393 nan 8.360 nan 0.000 0.465 64 E N 1.250 121.518 120.200 0.113 0.000 2.283 64 E HA 0.333 4.696 4.350 0.021 0.000 0.271 64 E C -0.110 176.492 176.600 0.004 0.000 1.031 64 E CA -0.529 55.878 56.400 0.013 0.000 0.868 64 E CB 1.502 31.179 29.700 -0.039 0.000 1.094 64 E HN -0.006 nan 8.360 nan 0.000 0.401 65 R N 1.458 121.854 120.500 -0.174 0.000 2.410 65 R HA 0.422 4.775 4.340 0.021 0.000 0.288 65 R C -0.794 175.242 176.300 -0.441 0.000 1.051 65 R CA -0.119 55.888 56.100 -0.154 0.000 1.021 65 R CB 0.566 30.791 30.300 -0.125 0.000 1.032 65 R HN 0.321 nan 8.270 nan 0.000 0.481 66 F N 2.298 122.168 119.950 -0.134 0.000 2.578 66 F HA 0.357 4.896 4.527 0.021 0.000 0.311 66 F C -2.003 173.619 175.800 -0.297 0.000 1.094 66 F CA -2.818 55.062 58.000 -0.201 0.000 0.923 66 F CB 1.885 40.728 39.000 -0.261 0.000 1.230 66 F HN 0.338 nan 8.300 nan 0.000 0.450 67 P HA 0.147 nan 4.420 nan 0.000 0.268 67 P C 0.317 177.528 177.300 -0.149 0.000 1.204 67 P CA 0.057 63.117 63.100 -0.068 0.000 0.768 67 P CB 0.795 32.494 31.700 -0.002 0.000 0.842 68 M N 1.924 121.459 119.600 -0.109 0.000 2.200 68 M HA -0.103 4.390 4.480 0.021 0.000 0.265 68 M C 1.082 177.477 176.300 0.157 0.000 1.066 68 M CA 1.418 56.712 55.300 -0.010 0.000 1.127 68 M CB -0.564 32.092 32.600 0.094 0.000 1.379 68 M HN 0.391 nan 8.290 nan 0.000 0.420 69 M N -1.669 118.005 119.600 0.124 0.000 7.319 69 M HA -0.281 4.212 4.480 0.021 0.000 0.133 69 M C 1.176 177.653 176.300 0.295 0.000 0.480 69 M CA 1.120 56.522 55.300 0.170 0.000 1.311 69 M CB -1.715 30.973 32.600 0.147 0.000 0.421 69 M HN 0.338 nan 8.290 nan 0.000 0.169 70 G N -0.591 108.348 108.800 0.232 0.000 2.516 70 G HA2 -0.156 3.817 3.960 0.021 0.000 0.221 70 G HA3 -0.156 3.817 3.960 0.021 0.000 0.221 70 G C 1.246 176.214 174.900 0.113 0.000 1.107 70 G CA 1.702 46.913 45.100 0.184 0.000 0.747 70 G HN 0.987 nan 8.290 nan 0.000 0.567 71 T N -0.643 114.022 114.554 0.184 0.000 2.977 71 T HA -0.137 4.226 4.350 0.021 0.000 0.271 71 T C 2.054 176.842 174.700 0.148 0.000 1.105 71 T CA 1.150 63.343 62.100 0.155 0.000 1.116 71 T CB -0.491 68.527 68.868 0.249 0.000 0.878 71 T HN 0.536 nan 8.240 nan 0.000 0.509 72 F N 1.957 121.954 119.950 0.079 0.000 2.333 72 F HA 0.194 4.734 4.527 0.021 0.000 0.300 72 F C 1.863 177.688 175.800 0.041 0.000 1.083 72 F CA 0.417 58.450 58.000 0.055 0.000 1.395 72 F CB -0.512 38.502 39.000 0.022 0.000 1.056 72 F HN 0.065 nan 8.300 nan 0.000 0.529 73 K N 0.737 120.683 120.400 -0.756 0.000 2.211 73 K HA -0.052 4.281 4.320 0.021 0.000 0.203 73 K C 2.082 178.485 176.600 -0.327 0.000 1.050 73 K CA 1.128 56.928 56.287 -0.812 0.000 0.945 73 K CB -0.322 31.813 32.500 -0.608 0.000 0.732 73 K HN 0.280 nan 8.250 nan 0.000 0.451 74 V N 1.970 121.796 119.914 -0.146 0.000 2.295 74 V HA -0.261 3.872 4.120 0.021 0.000 0.246 74 V C 2.169 178.285 176.094 0.036 0.000 1.049 74 V CA 1.672 63.966 62.300 -0.010 0.000 1.024 74 V CB -0.406 31.446 31.823 0.049 0.000 0.648 74 V HN 0.286 nan 8.190 nan 0.000 0.447 75 L N -0.719 120.544 121.223 0.067 0.000 2.012 75 L HA -0.210 4.143 4.340 0.021 0.000 0.210 75 L C 2.528 179.463 176.870 0.108 0.000 1.073 75 L CA 1.534 56.465 54.840 0.153 0.000 0.748 75 L CB -0.838 41.349 42.059 0.214 0.000 0.891 75 L HN 0.367 nan 8.230 nan 0.000 0.431 76 L N -0.183 121.058 121.223 0.030 0.000 2.012 76 L HA -0.235 4.117 4.340 0.021 0.000 0.210 76 L C 2.371 179.195 176.870 -0.078 0.000 1.073 76 L CA 1.949 56.774 54.840 -0.024 0.000 0.748 76 L CB -0.672 41.318 42.059 -0.116 0.000 0.891 76 L HN 0.243 nan 8.230 nan 0.000 0.431 77 c N 0.176 118.729 118.600 -0.077 0.000 2.514 77 c HA 0.169 4.752 4.570 0.021 0.000 0.271 77 c C 2.676 176.789 174.090 0.038 0.000 1.399 77 c CA 0.192 56.495 56.329 -0.042 0.000 1.765 77 c CB -1.737 40.726 42.510 -0.078 0.000 1.893 77 c HN 0.787 nan 8.230 nan 0.000 0.531 78 G N 0.668 109.492 108.800 0.039 0.000 2.408 78 G HA2 -0.033 3.940 3.960 0.021 0.000 0.217 78 G HA3 -0.033 3.940 3.960 0.021 0.000 0.217 78 G C 1.860 176.644 174.900 -0.195 0.000 1.150 78 G CA 0.976 46.100 45.100 0.040 0.000 0.776 78 G HN 0.564 nan 8.290 nan 0.000 0.542 79 A N 0.200 122.764 122.820 -0.426 0.000 1.898 79 A HA 0.100 4.433 4.320 0.021 0.000 0.216 79 A C 2.604 179.944 177.584 -0.407 0.000 1.181 79 A CA 1.729 53.243 52.037 -0.872 0.000 0.620 79 A CB -0.644 17.899 19.000 -0.762 0.000 0.819 79 A HN 0.232 nan 8.150 nan 0.000 0.442 80 V N 0.360 120.152 119.914 -0.204 0.000 2.233 80 V HA -0.304 3.829 4.120 0.021 0.000 0.247 80 V C 2.583 178.646 176.094 -0.052 0.000 1.050 80 V CA 2.132 64.374 62.300 -0.097 0.000 1.010 80 V CB -0.868 30.924 31.823 -0.050 0.000 0.637 80 V HN 0.592 nan 8.190 nan 0.000 0.444 81 L N -0.043 121.178 121.223 -0.004 0.000 2.081 81 L HA -0.238 4.114 4.340 0.021 0.000 0.212 81 L C 2.720 179.586 176.870 -0.007 0.000 1.080 81 L CA 1.959 56.820 54.840 0.034 0.000 0.754 81 L CB -0.720 41.386 42.059 0.078 0.000 0.893 81 L HN 0.419 nan 8.230 nan 0.000 0.433 82 S N -0.169 115.491 115.700 -0.066 0.000 2.368 82 S HA -0.169 4.314 4.470 0.021 0.000 0.225 82 S C 2.102 176.685 174.600 -0.029 0.000 1.030 82 S CA 1.149 59.323 58.200 -0.042 0.000 0.999 82 S CB -0.054 63.086 63.200 -0.100 0.000 0.844 82 S HN 0.372 nan 8.310 nan 0.000 0.459 83 R N 0.441 120.904 120.500 -0.062 0.000 2.081 83 R HA 0.005 4.357 4.340 0.021 0.000 0.235 83 R C 2.266 178.564 176.300 -0.005 0.000 1.131 83 R CA 1.624 57.707 56.100 -0.028 0.000 0.960 83 R CB -0.688 29.591 30.300 -0.036 0.000 0.856 83 R HN 0.467 nan 8.270 nan 0.000 0.436 84 I N 1.451 122.020 120.570 -0.001 0.000 2.361 84 I HA -0.220 3.962 4.170 0.021 0.000 0.251 84 I C 1.436 177.560 176.117 0.013 0.000 1.133 84 I CA 1.162 62.469 61.300 0.012 0.000 1.413 84 I CB -0.304 37.712 38.000 0.025 0.000 1.073 84 I HN 0.036 nan 8.210 nan 0.000 0.424 85 D N 0.990 121.398 120.400 0.013 0.000 2.219 85 D HA -0.062 4.591 4.640 0.021 0.000 0.205 85 D C 1.945 178.256 176.300 0.019 0.000 0.970 85 D CA 1.149 55.159 54.000 0.017 0.000 0.851 85 D CB 0.076 40.889 40.800 0.023 0.000 0.943 85 D HN 0.346 nan 8.370 nan 0.000 0.488 86 A N -0.838 121.994 122.820 0.019 0.000 2.308 86 A HA 0.497 4.830 4.320 0.021 0.000 0.217 86 A C 1.703 179.298 177.584 0.018 0.000 1.216 86 A CA 0.829 52.879 52.037 0.022 0.000 0.864 86 A CB 0.108 19.125 19.000 0.029 0.000 0.902 86 A HN 0.193 nan 8.150 nan 0.000 0.499 87 G N -0.873 107.936 108.800 0.015 0.000 2.176 87 G HA2 -0.304 3.669 3.960 0.021 0.000 0.253 87 G HA3 -0.304 3.669 3.960 0.021 0.000 0.253 87 G C 0.697 175.605 174.900 0.013 0.000 0.979 87 G CA 0.560 45.668 45.100 0.013 0.000 0.641 87 G HN 0.524 nan 8.290 nan 0.000 0.530 88 Q N -0.408 119.400 119.800 0.013 0.000 2.403 88 Q HA 0.349 4.702 4.340 0.021 0.000 0.203 88 Q C 0.738 176.744 176.000 0.010 0.000 0.932 88 Q CA 1.059 56.869 55.803 0.012 0.000 0.945 88 Q CB 0.445 29.190 28.738 0.013 0.000 1.045 88 Q HN 0.571 nan 8.270 nan 0.000 0.511 89 E N -0.447 119.758 120.200 0.009 0.000 2.433 89 E HA 0.245 4.608 4.350 0.021 0.000 0.278 89 E C -1.747 174.861 176.600 0.013 0.000 0.976 89 E CA -0.640 55.766 56.400 0.009 0.000 0.793 89 E CB 1.437 31.139 29.700 0.004 0.000 1.311 89 E HN -0.248 nan 8.360 nan 0.000 0.460 90 Q N 2.729 122.537 119.800 0.014 0.000 2.356 90 Q HA 0.358 4.711 4.340 0.021 0.000 0.270 90 Q C 0.193 176.208 176.000 0.024 0.000 1.058 90 Q CA -0.430 55.383 55.803 0.017 0.000 0.802 90 Q CB 1.862 30.607 28.738 0.013 0.000 1.303 90 Q HN 0.860 nan 8.270 nan 0.000 0.444 91 L N 1.433 122.679 121.223 0.037 0.000 2.265 91 L HA -0.070 4.282 4.340 0.021 0.000 0.215 91 L C 1.507 178.402 176.870 0.041 0.000 1.117 91 L CA 1.463 56.339 54.840 0.059 0.000 0.782 91 L CB 0.143 42.253 42.059 0.085 0.000 0.914 91 L HN 0.770 nan 8.230 nan 0.000 0.441 92 G N -0.937 107.878 108.800 0.024 0.000 2.985 92 G HA2 -0.071 3.902 3.960 0.021 0.000 0.209 92 G HA3 -0.071 3.902 3.960 0.021 0.000 0.209 92 G C 0.805 175.702 174.900 -0.005 0.000 1.165 92 G CA -0.461 44.646 45.100 0.011 0.000 0.776 92 G HN 0.171 nan 8.290 nan 0.000 0.541 93 R N 0.695 121.192 120.500 -0.005 0.000 2.570 93 R HA 0.236 4.588 4.340 0.021 0.000 0.277 93 R C 0.143 176.416 176.300 -0.045 0.000 1.039 93 R CA -0.290 55.798 56.100 -0.019 0.000 1.065 93 R CB 0.304 30.599 30.300 -0.009 0.000 0.964 93 R HN 0.108 nan 8.270 nan 0.000 0.428 94 R N 4.353 124.804 120.500 -0.081 0.000 2.312 94 R HA 0.332 4.684 4.340 0.021 0.000 0.311 94 R C -0.706 175.465 176.300 -0.214 0.000 1.004 94 R CA -0.452 55.551 56.100 -0.161 0.000 0.902 94 R CB 0.808 30.969 30.300 -0.232 0.000 1.073 94 R HN 0.569 nan 8.270 nan 0.000 0.457 95 I N 3.936 124.406 120.570 -0.167 0.000 2.362 95 I HA 0.238 4.421 4.170 0.021 0.000 0.289 95 I C -0.437 175.661 176.117 -0.031 0.000 0.994 95 I CA -0.677 60.579 61.300 -0.073 0.000 1.158 95 I CB 1.592 39.615 38.000 0.038 0.000 1.315 95 I HN 0.634 nan 8.210 nan 0.000 0.451 96 H N 5.694 124.836 119.070 0.121 0.000 2.467 96 H HA 0.540 5.109 4.556 0.021 0.000 0.331 96 H C -1.033 174.371 175.328 0.127 0.000 1.120 96 H CA -0.273 55.794 56.048 0.031 0.000 1.270 96 H CB 1.230 30.977 29.762 -0.025 0.000 1.466 96 H HN 0.502 nan 8.280 nan 0.000 0.504 97 Y N -1.073 119.317 120.300 0.150 0.000 2.728 97 Y HA 0.670 5.232 4.550 0.021 0.000 0.330 97 Y C -0.882 175.054 175.900 0.059 0.000 1.234 97 Y CA -1.357 56.792 58.100 0.081 0.000 1.070 97 Y CB 0.844 39.340 38.460 0.060 0.000 1.300 97 Y HN 0.611 nan 8.280 nan 0.000 0.467 98 S N -0.410 115.399 115.700 0.182 0.000 2.704 98 S HA 0.207 4.689 4.470 0.021 0.000 0.296 98 S C 0.496 175.179 174.600 0.138 0.000 1.138 98 S CA -0.511 57.733 58.200 0.073 0.000 0.875 98 S CB 1.656 64.877 63.200 0.034 0.000 1.151 98 S HN 0.916 nan 8.310 nan 0.000 0.500 99 Q N 1.552 121.396 119.800 0.073 0.000 2.248 99 Q HA -0.224 4.129 4.340 0.021 0.000 0.208 99 Q C 0.694 176.732 176.000 0.064 0.000 0.984 99 Q CA 1.787 57.633 55.803 0.071 0.000 0.875 99 Q CB -1.041 27.718 28.738 0.034 0.000 0.910 99 Q HN 0.711 nan 8.270 nan 0.000 0.433 100 N N 1.470 120.202 118.700 0.053 0.000 2.289 100 N HA -0.114 4.638 4.740 0.021 0.000 0.184 100 N C 0.867 176.402 175.510 0.041 0.000 1.016 100 N CA 1.437 54.508 53.050 0.036 0.000 0.872 100 N CB -0.080 38.420 38.487 0.023 0.000 0.973 100 N HN 0.443 nan 8.380 nan 0.000 0.433 101 D N 0.691 121.139 120.400 0.080 0.000 2.323 101 D HA 0.056 4.708 4.640 0.021 0.000 0.209 101 D C 0.700 177.026 176.300 0.043 0.000 0.973 101 D CA 0.042 54.080 54.000 0.064 0.000 0.874 101 D CB 0.540 41.408 40.800 0.113 0.000 0.930 101 D HN 0.206 nan 8.370 nan 0.000 0.521 102 L N 2.240 123.501 121.223 0.062 0.000 2.513 102 L HA 0.049 4.402 4.340 0.021 0.000 0.272 102 L C 0.624 177.513 176.870 0.032 0.000 1.187 102 L CA -0.233 54.631 54.840 0.040 0.000 0.895 102 L CB 0.763 42.853 42.059 0.052 0.000 1.147 102 L HN -0.159 nan 8.230 nan 0.000 0.483 103 V N 0.462 120.396 119.914 0.034 0.000 3.193 103 V HA 0.458 4.591 4.120 0.021 0.000 0.320 103 V C -0.166 175.965 176.094 0.062 0.000 1.112 103 V CA -1.198 61.133 62.300 0.051 0.000 1.026 103 V CB 1.477 33.343 31.823 0.072 0.000 1.128 103 V HN 0.782 nan 8.190 nan 0.000 0.452 104 E N 0.330 120.578 120.200 0.081 0.000 2.413 104 E HA 0.246 4.608 4.350 0.021 0.000 0.263 104 E C -0.588 176.121 176.600 0.183 0.000 1.015 104 E CA -0.046 56.417 56.400 0.106 0.000 0.916 104 E CB -0.167 29.594 29.700 0.103 0.000 0.947 104 E HN 1.084 nan 8.360 nan 0.000 0.440 105 Y N 1.312 121.623 120.300 0.019 0.000 2.984 105 Y HA -0.258 4.305 4.550 0.021 0.000 0.132 105 Y C -1.219 174.687 175.900 0.010 0.000 1.924 105 Y CA 0.672 58.781 58.100 0.016 0.000 0.976 105 Y CB -1.397 37.075 38.460 0.021 0.000 1.560 105 Y HN 0.519 nan 8.280 nan 0.000 0.353 106 S N 5.442 120.961 115.700 -0.302 0.000 2.128 106 S HA 0.268 4.751 4.470 0.021 0.000 0.157 106 S C -1.557 172.870 174.600 -0.288 0.000 1.650 106 S CA -0.409 57.638 58.200 -0.255 0.000 1.269 106 S CB 1.241 64.381 63.200 -0.100 0.000 1.227 106 S HN 0.352 nan 8.310 nan 0.000 0.405 107 P HA -0.123 nan 4.420 nan 0.000 0.215 107 P C 1.352 178.548 177.300 -0.173 0.000 1.157 107 P CA 1.013 63.932 63.100 -0.302 0.000 0.874 107 P CB 0.124 31.630 31.700 -0.324 0.000 0.790 108 V N -0.970 118.862 119.914 -0.136 0.000 2.685 108 V HA -0.101 4.032 4.120 0.021 0.000 0.244 108 V C 2.374 178.466 176.094 -0.003 0.000 1.054 108 V CA 2.175 64.444 62.300 -0.052 0.000 1.076 108 V CB -1.914 29.912 31.823 0.003 0.000 0.725 108 V HN 0.214 nan 8.190 nan 0.000 0.467 109 T N -1.839 112.707 114.554 -0.014 0.000 2.942 109 T HA -0.127 4.235 4.350 0.021 0.000 0.265 109 T C 1.676 176.466 174.700 0.150 0.000 1.062 109 T CA 1.143 63.288 62.100 0.075 0.000 1.139 109 T CB -0.210 68.585 68.868 -0.121 0.000 0.883 109 T HN 0.465 nan 8.240 nan 0.000 0.468 110 E N 1.285 121.500 120.200 0.024 0.000 2.114 110 E HA -0.188 4.174 4.350 0.021 0.000 0.199 110 E C 2.138 178.717 176.600 -0.034 0.000 1.008 110 E CA 1.077 57.480 56.400 0.006 0.000 0.810 110 E CB -0.027 29.641 29.700 -0.053 0.000 0.739 110 E HN 0.447 nan 8.360 nan 0.000 0.456 111 K N -0.538 119.768 120.400 -0.155 0.000 2.366 111 K HA -0.059 4.273 4.320 0.021 0.000 0.198 111 K C 0.634 176.991 176.600 -0.404 0.000 1.044 111 K CA 0.646 56.731 56.287 -0.336 0.000 0.973 111 K CB 0.220 32.389 32.500 -0.551 0.000 0.767 111 K HN 0.256 nan 8.250 nan 0.000 0.475 112 H N -0.210 118.909 119.070 0.081 0.000 2.549 112 H HA 0.151 4.720 4.556 0.021 0.000 0.253 112 H C 1.418 176.731 175.328 -0.025 0.000 1.170 112 H CA -0.231 55.854 56.048 0.062 0.000 0.943 112 H CB 0.184 30.013 29.762 0.112 0.000 1.849 112 H HN 0.030 nan 8.280 nan 0.000 0.603 113 L N 0.197 121.427 121.223 0.013 0.000 1.990 113 L HA -0.218 4.134 4.340 0.021 0.000 0.213 113 L C 2.167 178.890 176.870 -0.244 0.000 1.072 113 L CA 1.675 56.389 54.840 -0.210 0.000 0.755 113 L CB -0.358 41.660 42.059 -0.069 0.000 0.889 113 L HN 0.234 nan 8.230 nan 0.000 0.432 114 T N -0.608 113.889 114.554 -0.096 0.000 2.565 114 T HA -0.277 4.086 4.350 0.021 0.000 0.265 114 T C 1.236 175.906 174.700 -0.049 0.000 1.082 114 T CA 2.034 64.095 62.100 -0.065 0.000 1.173 114 T CB -0.280 68.578 68.868 -0.016 0.000 0.864 114 T HN 0.442 nan 8.240 nan 0.000 0.425 115 D N 0.538 120.948 120.400 0.017 0.000 2.349 115 D HA 0.344 4.997 4.640 0.021 0.000 0.214 115 D C 1.211 177.594 176.300 0.138 0.000 1.063 115 D CA 0.647 54.692 54.000 0.076 0.000 0.847 115 D CB 0.429 41.267 40.800 0.062 0.000 0.933 115 D HN 0.545 nan 8.370 nan 0.000 0.513 116 G N 1.266 110.102 108.800 0.060 0.000 2.782 116 G HA2 -0.212 3.761 3.960 0.021 0.000 0.228 116 G HA3 -0.212 3.761 3.960 0.021 0.000 0.228 116 G C -0.566 174.377 174.900 0.072 0.000 1.372 116 G CA -0.439 44.682 45.100 0.036 0.000 0.862 116 G HN 0.133 nan 8.290 nan 0.000 0.547 117 M N 0.091 119.747 119.600 0.093 0.000 2.569 117 M HA 0.514 5.006 4.480 0.021 0.000 0.279 117 M C 0.556 176.838 176.300 -0.031 0.000 1.253 117 M CA -0.267 55.039 55.300 0.010 0.000 0.867 117 M CB 2.640 35.277 32.600 0.062 0.000 1.727 117 M HN 1.201 nan 8.290 nan 0.000 0.467 118 T N -1.345 113.179 114.554 -0.051 0.000 2.849 118 T HA 0.329 4.692 4.350 0.021 0.000 0.284 118 T C 1.066 175.748 174.700 -0.029 0.000 1.004 118 T CA -0.836 61.241 62.100 -0.038 0.000 1.021 118 T CB 0.838 69.691 68.868 -0.024 0.000 1.013 118 T HN 0.407 nan 8.240 nan 0.000 0.527 119 V N 1.588 121.491 119.914 -0.019 0.000 2.324 119 V HA -0.198 3.935 4.120 0.021 0.000 0.250 119 V C 2.992 179.072 176.094 -0.023 0.000 1.060 119 V CA 2.446 64.733 62.300 -0.022 0.000 1.042 119 V CB -1.105 30.718 31.823 0.001 0.000 0.650 119 V HN 0.966 nan 8.190 nan 0.000 0.450 120 R N 0.112 120.638 120.500 0.044 0.000 2.083 120 R HA -0.213 4.139 4.340 0.021 0.000 0.237 120 R C 2.266 178.575 176.300 0.014 0.000 1.137 120 R CA 2.109 58.290 56.100 0.136 0.000 0.951 120 R CB -0.224 30.189 30.300 0.189 0.000 0.851 120 R HN 0.631 nan 8.270 nan 0.000 0.434 121 E N 0.057 120.248 120.200 -0.016 0.000 2.274 121 E HA -0.134 4.229 4.350 0.021 0.000 0.194 121 E C 1.934 178.463 176.600 -0.118 0.000 0.996 121 E CA 0.861 57.230 56.400 -0.052 0.000 0.840 121 E CB 0.080 29.749 29.700 -0.051 0.000 0.772 121 E HN 0.391 nan 8.360 nan 0.000 0.491 122 L N -0.242 120.898 121.223 -0.138 0.000 2.162 122 L HA -0.099 4.253 4.340 0.021 0.000 0.205 122 L C 2.368 179.060 176.870 -0.296 0.000 1.086 122 L CA 0.345 55.082 54.840 -0.171 0.000 0.778 122 L CB -0.127 41.854 42.059 -0.130 0.000 0.928 122 L HN 0.266 nan 8.230 nan 0.000 0.446 123 c N -1.140 117.195 118.600 -0.442 0.000 2.457 123 c HA -0.131 4.451 4.570 0.021 0.000 0.278 123 c C 3.347 176.798 174.090 -1.064 0.000 1.309 123 c CA 1.316 57.168 56.329 -0.795 0.000 1.735 123 c CB -0.368 41.475 42.510 -1.112 0.000 1.992 123 c HN 0.576 nan 8.230 nan 0.000 0.493 124 S N 0.538 115.656 115.700 -0.970 0.000 2.368 124 S HA -0.110 4.372 4.470 0.021 0.000 0.225 124 S C 1.971 176.377 174.600 -0.324 0.000 1.030 124 S CA 1.742 59.526 58.200 -0.693 0.000 0.999 124 S CB -0.226 62.854 63.200 -0.200 0.000 0.844 124 S HN 0.620 nan 8.310 nan 0.000 0.459 125 A N 1.273 123.949 122.820 -0.240 0.000 1.897 125 A HA 0.376 4.709 4.320 0.021 0.000 0.215 125 A C 2.497 180.002 177.584 -0.132 0.000 1.181 125 A CA 1.551 53.510 52.037 -0.132 0.000 0.620 125 A CB -1.423 17.524 19.000 -0.089 0.000 0.821 125 A HN 0.762 nan 8.150 nan 0.000 0.443 126 A N -0.017 122.688 122.820 -0.191 0.000 1.908 126 A HA -0.131 4.202 4.320 0.021 0.000 0.218 126 A C 2.117 179.606 177.584 -0.158 0.000 1.181 126 A CA 1.802 53.736 52.037 -0.172 0.000 0.627 126 A CB -0.549 18.308 19.000 -0.238 0.000 0.818 126 A HN 0.508 nan 8.150 nan 0.000 0.445 127 I N -0.812 119.631 120.570 -0.211 0.000 2.494 127 I HA -0.110 4.073 4.170 0.021 0.000 0.250 127 I C 2.625 178.715 176.117 -0.045 0.000 1.112 127 I CA 1.595 62.818 61.300 -0.128 0.000 1.438 127 I CB -0.266 37.664 38.000 -0.117 0.000 1.111 127 I HN 0.513 nan 8.210 nan 0.000 0.431 128 T N -2.127 112.400 114.554 -0.044 0.000 3.067 128 T HA 0.113 4.476 4.350 0.021 0.000 0.257 128 T C 1.413 176.127 174.700 0.024 0.000 1.105 128 T CA 0.457 62.566 62.100 0.016 0.000 1.104 128 T CB 0.301 69.194 68.868 0.042 0.000 0.925 128 T HN 0.074 nan 8.240 nan 0.000 0.498 129 M N 0.316 119.927 119.600 0.019 0.000 2.268 129 M HA 0.363 4.855 4.480 0.021 0.000 0.355 129 M C 0.537 176.940 176.300 0.172 0.000 0.938 129 M CA 0.038 55.379 55.300 0.068 0.000 1.025 129 M CB 0.328 32.939 32.600 0.018 0.000 1.773 129 M HN 0.272 nan 8.290 nan 0.000 0.613 130 S N 1.566 117.337 115.700 0.119 0.000 3.561 130 S HA -0.129 4.353 4.470 0.021 0.000 0.318 130 S C 0.209 174.984 174.600 0.292 0.000 1.181 130 S CA 0.707 59.013 58.200 0.177 0.000 0.916 130 S CB -1.473 61.833 63.200 0.176 0.000 0.966 130 S HN 0.632 nan 8.310 nan 0.000 0.550 131 D N 1.202 121.674 120.400 0.119 0.000 2.451 131 D HA 0.060 4.713 4.640 0.021 0.000 0.254 131 D C 1.108 177.448 176.300 0.067 0.000 1.204 131 D CA 0.116 54.133 54.000 0.028 0.000 0.896 131 D CB 0.330 41.086 40.800 -0.072 0.000 1.136 131 D HN 0.218 nan 8.370 nan 0.000 0.499 132 N N 2.025 120.805 118.700 0.133 0.000 2.270 132 N HA -0.095 4.657 4.740 0.021 0.000 0.181 132 N C 1.550 177.108 175.510 0.079 0.000 1.016 132 N CA 0.816 53.948 53.050 0.138 0.000 0.870 132 N CB -0.019 38.576 38.487 0.180 0.000 0.979 132 N HN 0.408 nan 8.380 nan 0.000 0.431 133 T N 0.847 115.409 114.554 0.013 0.000 2.777 133 T HA -0.020 4.343 4.350 0.021 0.000 0.266 133 T C 1.964 176.613 174.700 -0.085 0.000 1.040 133 T CA 1.232 63.306 62.100 -0.042 0.000 1.141 133 T CB -0.309 68.491 68.868 -0.113 0.000 0.868 133 T HN 0.294 nan 8.240 nan 0.000 0.444 134 A N 1.637 124.389 122.820 -0.114 0.000 1.917 134 A HA 0.027 4.360 4.320 0.021 0.000 0.219 134 A C 2.645 180.184 177.584 -0.075 0.000 1.182 134 A CA 2.045 54.003 52.037 -0.132 0.000 0.633 134 A CB -1.191 17.727 19.000 -0.137 0.000 0.819 134 A HN 0.516 nan 8.150 nan 0.000 0.448 135 A N 0.120 122.922 122.820 -0.031 0.000 1.883 135 A HA -0.233 4.099 4.320 0.021 0.000 0.217 135 A C 1.963 179.619 177.584 0.120 0.000 1.186 135 A CA 1.968 54.015 52.037 0.016 0.000 0.624 135 A CB -0.716 18.328 19.000 0.074 0.000 0.822 135 A HN 0.540 nan 8.150 nan 0.000 0.444 136 N N 0.059 118.863 118.700 0.172 0.000 2.104 136 N HA -0.113 4.640 4.740 0.021 0.000 0.190 136 N C 1.625 177.287 175.510 0.254 0.000 1.024 136 N CA 1.431 54.661 53.050 0.300 0.000 0.853 136 N CB -0.522 38.137 38.487 0.286 0.000 1.008 136 N HN 0.522 nan 8.380 nan 0.000 0.424 137 L N 0.303 121.579 121.223 0.089 0.000 2.093 137 L HA -0.076 4.277 4.340 0.021 0.000 0.208 137 L C 2.152 179.061 176.870 0.065 0.000 1.085 137 L CA 0.647 55.517 54.840 0.051 0.000 0.755 137 L CB -0.312 41.699 42.059 -0.080 0.000 0.904 137 L HN 0.135 nan 8.230 nan 0.000 0.435 138 L N -0.808 120.430 121.223 0.026 0.000 2.093 138 L HA -0.224 4.129 4.340 0.021 0.000 0.208 138 L C 2.488 179.380 176.870 0.035 0.000 1.085 138 L CA 1.019 55.861 54.840 0.004 0.000 0.755 138 L CB -0.363 41.664 42.059 -0.054 0.000 0.904 138 L HN 0.260 nan 8.230 nan 0.000 0.435 139 L N -0.655 120.605 121.223 0.063 0.000 2.079 139 L HA -0.235 4.117 4.340 0.021 0.000 0.210 139 L C 2.598 179.516 176.870 0.081 0.000 1.081 139 L CA 1.422 56.250 54.840 -0.020 0.000 0.752 139 L CB -0.443 41.476 42.059 -0.234 0.000 0.896 139 L HN 0.309 nan 8.230 nan 0.000 0.433 140 T N -1.389 113.342 114.554 0.294 0.000 2.674 140 T HA -0.209 4.154 4.350 0.021 0.000 0.265 140 T C 1.853 176.653 174.700 0.167 0.000 1.039 140 T CA 2.037 64.338 62.100 0.335 0.000 1.150 140 T CB -0.376 68.653 68.868 0.268 0.000 0.864 140 T HN 0.576 nan 8.240 nan 0.000 0.427 141 T N 1.474 116.090 114.554 0.103 0.000 2.929 141 T HA -0.089 4.274 4.350 0.021 0.000 0.271 141 T C 1.848 176.574 174.700 0.042 0.000 1.085 141 T CA 1.353 63.489 62.100 0.060 0.000 1.125 141 T CB -0.742 68.146 68.868 0.033 0.000 0.874 141 T HN 0.637 nan 8.240 nan 0.000 0.494 142 I N -2.855 117.735 120.570 0.033 0.000 3.968 142 I HA 0.671 4.854 4.170 0.021 0.000 0.328 142 I C 1.545 177.678 176.117 0.027 0.000 1.290 142 I CA 0.165 61.470 61.300 0.009 0.000 1.163 142 I CB 0.049 38.032 38.000 -0.029 0.000 1.024 142 I HN 0.309 nan 8.210 nan 0.000 0.413 143 G N 0.185 109.021 108.800 0.060 0.000 2.154 143 G HA2 0.217 4.189 3.960 0.021 0.000 0.186 143 G HA3 0.217 4.189 3.960 0.021 0.000 0.186 143 G C 0.656 175.600 174.900 0.074 0.000 1.000 143 G CA -0.343 44.804 45.100 0.078 0.000 0.664 143 G HN 1.518 nan 8.290 nan 0.000 0.513 144 G N -1.010 107.793 108.800 0.004 0.000 2.710 144 G HA2 0.223 4.196 3.960 0.021 0.000 0.668 144 G HA3 0.223 4.196 3.960 0.021 0.000 0.668 144 G C -0.990 173.724 174.900 -0.310 0.000 1.320 144 G CA 0.184 45.166 45.100 -0.197 0.000 0.860 144 G HN 0.519 nan 8.290 nan 0.000 0.538 145 P HA -0.156 nan 4.420 nan 0.000 0.215 145 P C 2.000 179.201 177.300 -0.164 0.000 1.157 145 P CA 2.359 65.228 63.100 -0.384 0.000 0.874 145 P CB 0.002 31.428 31.700 -0.456 0.000 0.790 146 K N 0.130 120.473 120.400 -0.095 0.000 2.147 146 K HA -0.202 4.131 4.320 0.021 0.000 0.205 146 K C 1.586 178.181 176.600 -0.008 0.000 1.049 146 K CA 1.699 57.964 56.287 -0.036 0.000 0.936 146 K CB -0.676 31.821 32.500 -0.006 0.000 0.722 146 K HN 0.027 nan 8.250 nan 0.000 0.446 147 E N 1.107 121.304 120.200 -0.006 0.000 2.107 147 E HA -0.085 4.277 4.350 0.021 0.000 0.191 147 E C 1.984 178.627 176.600 0.073 0.000 0.982 147 E CA 0.515 56.935 56.400 0.033 0.000 0.809 147 E CB -0.415 29.302 29.700 0.027 0.000 0.756 147 E HN 0.277 nan 8.360 nan 0.000 0.459 148 L N 0.980 122.227 121.223 0.041 0.000 2.017 148 L HA -0.141 4.212 4.340 0.021 0.000 0.208 148 L C 2.064 179.036 176.870 0.170 0.000 1.073 148 L CA 1.977 56.887 54.840 0.116 0.000 0.745 148 L CB -1.088 41.011 42.059 0.066 0.000 0.894 148 L HN 0.042 nan 8.230 nan 0.000 0.432 149 T N 0.038 114.638 114.554 0.077 0.000 2.720 149 T HA -0.190 4.172 4.350 0.021 0.000 0.268 149 T C 1.874 176.634 174.700 0.100 0.000 1.037 149 T CA 1.498 63.641 62.100 0.071 0.000 1.144 149 T CB -0.572 68.303 68.868 0.012 0.000 0.864 149 T HN 0.543 nan 8.240 nan 0.000 0.444 150 A N 0.863 123.738 122.820 0.092 0.000 1.969 150 A HA 0.042 4.374 4.320 0.021 0.000 0.218 150 A C 1.974 179.657 177.584 0.165 0.000 1.169 150 A CA 1.063 53.160 52.037 0.101 0.000 0.635 150 A CB -0.883 18.154 19.000 0.061 0.000 0.810 150 A HN 0.487 nan 8.150 nan 0.000 0.445 151 F N 0.887 120.874 119.950 0.061 0.000 2.095 151 F HA -0.190 4.349 4.527 0.021 0.000 0.298 151 F C 1.847 177.697 175.800 0.082 0.000 1.104 151 F CA 1.795 59.834 58.000 0.065 0.000 1.232 151 F CB -0.378 38.653 39.000 0.051 0.000 0.987 151 F HN 0.150 nan 8.300 nan 0.000 0.475 152 L N -0.553 120.640 121.223 -0.050 0.000 2.046 152 L HA -0.257 4.096 4.340 0.021 0.000 0.208 152 L C 2.584 179.401 176.870 -0.089 0.000 1.077 152 L CA 1.911 56.665 54.840 -0.144 0.000 0.747 152 L CB -1.110 40.981 42.059 0.053 0.000 0.896 152 L HN 0.278 nan 8.230 nan 0.000 0.432 153 H N 0.246 119.283 119.070 -0.055 0.000 2.352 153 H HA -0.160 4.409 4.556 0.021 0.000 0.299 153 H C 2.153 177.471 175.328 -0.016 0.000 1.097 153 H CA 1.757 57.800 56.048 -0.007 0.000 1.311 153 H CB 0.076 29.795 29.762 -0.072 0.000 1.377 153 H HN 0.220 nan 8.280 nan 0.000 0.504 154 N N 0.165 118.855 118.700 -0.017 0.000 2.289 154 N HA -0.117 4.636 4.740 0.021 0.000 0.184 154 N C 1.240 176.662 175.510 -0.148 0.000 1.016 154 N CA 1.544 54.560 53.050 -0.056 0.000 0.872 154 N CB -0.016 38.463 38.487 -0.014 0.000 0.973 154 N HN 0.628 nan 8.380 nan 0.000 0.433 155 M N -3.034 116.415 119.600 -0.251 0.000 2.419 155 M HA 0.376 4.868 4.480 0.021 0.000 0.252 155 M C 0.859 177.057 176.300 -0.170 0.000 1.143 155 M CA 0.214 55.378 55.300 -0.227 0.000 0.985 155 M CB 0.868 33.263 32.600 -0.342 0.000 1.489 155 M HN -0.064 nan 8.290 nan 0.000 0.484 156 G N 0.741 109.445 108.800 -0.160 0.000 2.179 156 G HA2 -0.222 3.751 3.960 0.021 0.000 0.220 156 G HA3 -0.222 3.751 3.960 0.021 0.000 0.220 156 G C -0.501 174.267 174.900 -0.220 0.000 0.990 156 G CA 0.069 45.047 45.100 -0.204 0.000 0.646 156 G HN 0.562 nan 8.290 nan 0.000 0.517 157 D N 0.468 120.817 120.400 -0.085 0.000 2.479 157 D HA 0.392 5.044 4.640 0.021 0.000 0.218 157 D C 1.068 177.459 176.300 0.151 0.000 1.131 157 D CA -0.447 53.542 54.000 -0.018 0.000 0.916 157 D CB -0.379 40.416 40.800 -0.008 0.000 1.022 157 D HN 0.575 nan 8.370 nan 0.000 0.515 158 H N 1.418 120.466 119.070 -0.038 0.000 2.526 158 H HA 0.110 4.679 4.556 0.022 0.000 0.274 158 H C 1.330 176.694 175.328 0.060 0.000 0.999 158 H CA -0.285 55.800 56.048 0.061 0.000 1.157 158 H CB 1.315 31.108 29.762 0.052 0.000 1.407 158 H HN 0.204 nan 8.280 nan 0.000 0.568 159 V N -0.035 119.966 119.914 0.144 0.000 2.743 159 V HA -0.049 4.084 4.120 0.021 0.000 0.237 159 V C 1.039 177.173 176.094 0.066 0.000 1.113 159 V CA 0.744 63.095 62.300 0.086 0.000 1.141 159 V CB 0.593 32.450 31.823 0.056 0.000 0.873 159 V HN 0.210 nan 8.190 nan 0.000 0.486 160 T N 4.322 118.917 114.554 0.068 0.000 2.888 160 T HA 0.361 4.724 4.350 0.021 0.000 0.301 160 T C -0.057 174.674 174.700 0.051 0.000 1.001 160 T CA 0.168 62.303 62.100 0.057 0.000 1.147 160 T CB -0.043 68.868 68.868 0.073 0.000 0.931 160 T HN 0.607 nan 8.240 nan 0.000 0.541 161 R N 2.057 122.569 120.500 0.021 0.000 2.584 161 R HA 0.694 5.047 4.340 0.021 0.000 0.276 161 R C -1.976 174.297 176.300 -0.045 0.000 1.046 161 R CA -1.110 54.988 56.100 -0.003 0.000 0.906 161 R CB 0.995 31.288 30.300 -0.011 0.000 1.215 161 R HN 0.411 nan 8.270 nan 0.000 0.449 162 L N 2.285 123.463 121.223 -0.075 0.000 2.322 162 L HA 0.448 4.800 4.340 0.021 0.000 0.281 162 L C -0.423 176.346 176.870 -0.167 0.000 1.014 162 L CA 0.126 54.864 54.840 -0.170 0.000 0.815 162 L CB 1.778 43.692 42.059 -0.241 0.000 1.247 162 L HN 0.862 nan 8.230 nan 0.000 0.421 163 D N 2.932 123.226 120.400 -0.177 0.000 2.403 163 D HA 0.176 4.828 4.640 0.021 0.000 0.280 163 D C 0.325 176.555 176.300 -0.116 0.000 1.091 163 D CA 0.145 54.074 54.000 -0.119 0.000 0.884 163 D CB 1.113 41.872 40.800 -0.069 0.000 1.427 163 D HN 0.435 nan 8.370 nan 0.000 0.504 164 R N -0.400 120.003 120.500 -0.162 0.000 2.960 164 R HA 0.478 4.830 4.340 0.021 0.000 0.249 164 R C -0.959 175.215 176.300 -0.209 0.000 1.192 164 R CA -0.778 55.291 56.100 -0.053 0.000 1.035 164 R CB 1.379 31.694 30.300 0.024 0.000 1.234 164 R HN -0.142 nan 8.270 nan 0.000 0.493 165 W N 0.344 121.591 121.300 -0.088 0.000 2.367 165 W HA 0.318 4.991 4.660 0.022 0.000 0.369 165 W C 0.267 176.758 176.519 -0.047 0.000 1.276 165 W CA -0.494 56.812 57.345 -0.065 0.000 1.415 165 W CB 0.389 29.837 29.460 -0.021 0.000 1.306 165 W HN 0.151 nan 8.180 nan 0.000 0.669 166 E N 2.083 122.435 120.200 0.253 0.000 2.354 166 E HA 0.080 4.442 4.350 0.021 0.000 0.269 166 E C -1.619 175.078 176.600 0.161 0.000 1.036 166 E CA -1.159 55.349 56.400 0.180 0.000 0.876 166 E CB 1.232 31.057 29.700 0.208 0.000 1.009 166 E HN 0.124 nan 8.360 nan 0.000 0.416 167 P HA 0.169 nan 4.420 nan 0.000 0.275 167 P C 0.309 177.650 177.300 0.068 0.000 1.310 167 P CA 0.148 63.306 63.100 0.096 0.000 0.904 167 P CB 0.546 32.297 31.700 0.085 0.000 1.381 168 E N 0.743 120.983 120.200 0.067 0.000 2.267 168 E HA -0.135 4.228 4.350 0.021 0.000 0.197 168 E C 1.637 178.249 176.600 0.019 0.000 0.998 168 E CA 1.021 57.449 56.400 0.046 0.000 0.830 168 E CB -0.839 28.896 29.700 0.059 0.000 0.751 168 E HN 0.290 nan 8.360 nan 0.000 0.491 169 L N -0.880 120.341 121.223 -0.003 0.000 2.549 169 L HA 0.024 4.376 4.340 0.021 0.000 0.229 169 L C 0.966 177.819 176.870 -0.028 0.000 1.158 169 L CA 1.243 56.047 54.840 -0.060 0.000 0.842 169 L CB -0.215 41.735 42.059 -0.183 0.000 0.952 169 L HN -0.032 nan 8.230 nan 0.000 0.452 170 N N 0.240 118.945 118.700 0.009 0.000 2.280 170 N HA -0.012 4.741 4.740 0.021 0.000 0.192 170 N C 1.181 176.703 175.510 0.019 0.000 1.109 170 N CA 0.228 53.293 53.050 0.024 0.000 0.855 170 N CB 0.177 38.688 38.487 0.040 0.000 0.974 170 N HN 0.607 nan 8.380 nan 0.000 0.482 171 E N 1.300 121.507 120.200 0.012 0.000 2.160 171 E HA -0.099 4.264 4.350 0.021 0.000 0.195 171 E C 0.552 177.158 176.600 0.010 0.000 0.991 171 E CA 0.791 57.197 56.400 0.011 0.000 0.810 171 E CB -0.046 29.659 29.700 0.007 0.000 0.742 171 E HN 0.314 nan 8.360 nan 0.000 0.466 172 A N 0.648 123.471 122.820 0.004 0.000 2.822 172 A HA -0.221 4.112 4.320 0.021 0.000 0.287 172 A C 0.348 177.930 177.584 -0.002 0.000 1.479 172 A CA 0.381 52.421 52.037 0.004 0.000 0.779 172 A CB -2.577 16.438 19.000 0.024 0.000 1.022 172 A HN 0.297 nan 8.150 nan 0.000 0.532 173 I N 0.459 121.025 120.570 -0.008 0.000 2.752 173 I HA 0.076 4.259 4.170 0.021 0.000 0.289 173 I C -1.623 174.481 176.117 -0.022 0.000 1.197 173 I CA -1.167 60.126 61.300 -0.011 0.000 1.432 173 I CB 0.306 38.299 38.000 -0.012 0.000 1.359 173 I HN 0.160 nan 8.210 nan 0.000 0.571 174 P HA 0.018 nan 4.420 nan 0.000 0.264 174 P C -0.037 177.238 177.300 -0.041 0.000 1.193 174 P CA 0.375 63.455 63.100 -0.033 0.000 0.763 174 P CB 0.302 31.988 31.700 -0.022 0.000 0.810 175 N N -0.542 118.121 118.700 -0.061 0.000 2.948 175 N HA -0.166 4.587 4.740 0.021 0.000 0.239 175 N C -0.125 175.353 175.510 -0.055 0.000 0.954 175 N CA 1.031 54.044 53.050 -0.062 0.000 0.941 175 N CB -1.402 37.057 38.487 -0.047 0.000 1.101 175 N HN 0.510 nan 8.380 nan 0.000 0.579 176 D N 1.331 121.700 120.400 -0.051 0.000 2.304 176 D HA 0.151 4.804 4.640 0.021 0.000 0.250 176 D C 1.074 177.342 176.300 -0.052 0.000 1.107 176 D CA 0.220 54.194 54.000 -0.043 0.000 0.885 176 D CB 0.713 41.492 40.800 -0.034 0.000 1.192 176 D HN 0.135 nan 8.370 nan 0.000 0.436 177 E N 2.368 122.541 120.200 -0.045 0.000 2.447 177 E HA 0.032 4.395 4.350 0.021 0.000 0.195 177 E C 0.280 176.853 176.600 -0.046 0.000 1.028 177 E CA -0.059 56.313 56.400 -0.047 0.000 0.876 177 E CB 0.444 30.122 29.700 -0.037 0.000 0.885 177 E HN 0.314 nan 8.360 nan 0.000 0.500 178 R N 2.164 122.638 120.500 -0.043 0.000 2.585 178 R HA -0.055 4.298 4.340 0.021 0.000 0.275 178 R C -0.120 176.142 176.300 -0.063 0.000 1.018 178 R CA 0.475 56.546 56.100 -0.049 0.000 1.072 178 R CB 0.089 30.364 30.300 -0.042 0.000 0.953 178 R HN 0.082 nan 8.270 nan 0.000 0.419 179 D N -0.003 120.349 120.400 -0.080 0.000 2.870 179 D HA -0.155 4.497 4.640 0.021 0.000 0.228 179 D C -0.129 176.123 176.300 -0.080 0.000 1.147 179 D CA 1.789 55.726 54.000 -0.105 0.000 0.757 179 D CB -1.170 39.556 40.800 -0.122 0.000 1.091 179 D HN 0.737 nan 8.370 nan 0.000 0.429 180 T N -3.723 110.792 114.554 -0.065 0.000 2.950 180 T HA 0.706 5.069 4.350 0.021 0.000 0.288 180 T C 0.162 174.835 174.700 -0.045 0.000 1.035 180 T CA -0.457 61.602 62.100 -0.069 0.000 1.028 180 T CB 3.326 72.153 68.868 -0.068 0.000 1.109 180 T HN 0.030 nan 8.240 nan 0.000 0.514 181 T N -0.136 114.383 114.554 -0.058 0.000 2.716 181 T HA 0.696 5.058 4.350 0.021 0.000 0.286 181 T C -1.321 173.404 174.700 0.042 0.000 1.052 181 T CA -0.948 61.152 62.100 0.000 0.000 1.024 181 T CB 1.350 70.236 68.868 0.029 0.000 1.349 181 T HN 0.723 nan 8.240 nan 0.000 0.525 182 M N 1.792 121.451 119.600 0.098 0.000 2.528 182 M HA 0.397 4.889 4.480 0.021 0.000 0.321 182 M C -1.843 174.583 176.300 0.209 0.000 1.153 182 M CA -2.180 53.224 55.300 0.173 0.000 0.951 182 M CB 2.247 34.922 32.600 0.124 0.000 1.705 182 M HN 0.349 nan 8.290 nan 0.000 0.451 183 P HA -0.191 nan 4.420 nan 0.000 0.215 183 P C 1.550 178.918 177.300 0.113 0.000 1.157 183 P CA 1.056 64.284 63.100 0.212 0.000 0.874 183 P CB 0.093 31.881 31.700 0.147 0.000 0.790 184 V N -0.229 119.738 119.914 0.088 0.000 2.295 184 V HA -0.258 3.874 4.120 0.021 0.000 0.246 184 V C 2.164 178.283 176.094 0.042 0.000 1.049 184 V CA 2.535 64.862 62.300 0.043 0.000 1.024 184 V CB -1.395 30.448 31.823 0.032 0.000 0.648 184 V HN 0.083 nan 8.190 nan 0.000 0.447 185 A N -0.359 122.496 122.820 0.059 0.000 1.873 185 A HA -0.224 4.108 4.320 0.021 0.000 0.215 185 A C 2.205 179.826 177.584 0.063 0.000 1.186 185 A CA 2.427 54.492 52.037 0.046 0.000 0.616 185 A CB -0.717 18.313 19.000 0.050 0.000 0.823 185 A HN 0.622 nan 8.150 nan 0.000 0.442 186 M N 0.557 120.221 119.600 0.107 0.000 2.117 186 M HA -0.034 4.459 4.480 0.021 0.000 0.262 186 M C 2.106 178.459 176.300 0.087 0.000 1.065 186 M CA 1.773 57.151 55.300 0.130 0.000 1.114 186 M CB -0.861 31.880 32.600 0.235 0.000 1.361 186 M HN 0.362 nan 8.290 nan 0.000 0.408 187 A N -0.650 122.206 122.820 0.060 0.000 1.877 187 A HA -0.186 4.146 4.320 0.021 0.000 0.216 187 A C 2.273 179.868 177.584 0.019 0.000 1.186 187 A CA 2.731 54.783 52.037 0.025 0.000 0.620 187 A CB -1.693 17.302 19.000 -0.008 0.000 0.822 187 A HN 0.710 nan 8.150 nan 0.000 0.443 188 T N -3.711 110.851 114.554 0.012 0.000 2.904 188 T HA -0.080 4.282 4.350 0.021 0.000 0.267 188 T C 1.777 176.479 174.700 0.003 0.000 1.059 188 T CA 1.831 63.930 62.100 -0.002 0.000 1.137 188 T CB -0.769 68.089 68.868 -0.017 0.000 0.879 188 T HN 0.303 nan 8.240 nan 0.000 0.467 189 T N 2.124 116.688 114.554 0.016 0.000 2.777 189 T HA 0.056 4.419 4.350 0.021 0.000 0.266 189 T C 1.754 176.480 174.700 0.044 0.000 1.040 189 T CA 1.014 63.126 62.100 0.021 0.000 1.141 189 T CB -0.509 68.382 68.868 0.038 0.000 0.868 189 T HN 0.176 nan 8.240 nan 0.000 0.444 190 L N 1.610 122.868 121.223 0.057 0.000 2.042 190 L HA -0.019 4.333 4.340 0.021 0.000 0.210 190 L C 2.490 179.392 176.870 0.054 0.000 1.076 190 L CA 1.757 56.637 54.840 0.067 0.000 0.749 190 L CB -0.669 41.431 42.059 0.067 0.000 0.893 190 L HN 0.108 nan 8.230 nan 0.000 0.432 191 R N -0.342 120.179 120.500 0.035 0.000 2.094 191 R HA -0.220 4.132 4.340 0.021 0.000 0.239 191 R C 2.323 178.636 176.300 0.022 0.000 1.137 191 R CA 2.061 58.176 56.100 0.025 0.000 0.943 191 R CB -0.188 30.117 30.300 0.009 0.000 0.850 191 R HN 0.368 nan 8.270 nan 0.000 0.433 192 K N 0.329 120.738 120.400 0.016 0.000 2.063 192 K HA -0.163 4.170 4.320 0.021 0.000 0.208 192 K C 2.194 178.817 176.600 0.037 0.000 1.048 192 K CA 1.561 57.856 56.287 0.013 0.000 0.928 192 K CB -0.220 32.277 32.500 -0.006 0.000 0.713 192 K HN 0.259 nan 8.250 nan 0.000 0.442 193 L N 0.593 121.852 121.223 0.060 0.000 2.083 193 L HA -0.177 4.176 4.340 0.021 0.000 0.209 193 L C 1.951 178.864 176.870 0.071 0.000 1.083 193 L CA 1.156 56.050 54.840 0.091 0.000 0.752 193 L CB -0.133 41.998 42.059 0.119 0.000 0.899 193 L HN 0.202 nan 8.230 nan 0.000 0.433 194 L N -1.924 119.332 121.223 0.054 0.000 2.616 194 L HA 0.079 4.432 4.340 0.021 0.000 0.229 194 L C 1.717 178.597 176.870 0.016 0.000 1.110 194 L CA 0.631 55.495 54.840 0.040 0.000 0.884 194 L CB 0.025 42.116 42.059 0.052 0.000 1.115 194 L HN 0.288 nan 8.230 nan 0.000 0.481 195 T N -4.856 109.706 114.554 0.014 0.000 3.028 195 T HA 0.231 4.593 4.350 0.021 0.000 0.262 195 T C 0.916 175.616 174.700 0.000 0.000 0.916 195 T CA 0.350 62.450 62.100 -0.001 0.000 0.873 195 T CB 0.266 69.130 68.868 -0.006 0.000 1.232 195 T HN 0.083 nan 8.240 nan 0.000 0.529 196 G N 0.754 109.559 108.800 0.008 0.000 2.563 196 G HA2 0.461 4.433 3.960 0.021 0.000 0.283 196 G HA3 0.461 4.433 3.960 0.021 0.000 0.283 196 G C 0.135 175.042 174.900 0.012 0.000 1.309 196 G CA -0.567 44.537 45.100 0.006 0.000 1.022 196 G HN 0.381 nan 8.290 nan 0.000 0.501 197 E N -0.476 119.730 120.200 0.011 0.000 2.476 197 E HA 0.039 4.402 4.350 0.021 0.000 0.191 197 E C 2.162 178.780 176.600 0.030 0.000 1.064 197 E CA -0.181 56.228 56.400 0.015 0.000 0.866 197 E CB 0.047 29.753 29.700 0.009 0.000 0.952 197 E HN 0.321 nan 8.360 nan 0.000 0.492 198 L N 0.133 121.380 121.223 0.041 0.000 2.083 198 L HA -0.093 4.259 4.340 0.021 0.000 0.209 198 L C 0.962 177.886 176.870 0.089 0.000 1.083 198 L CA 1.247 56.130 54.840 0.072 0.000 0.752 198 L CB -0.406 41.705 42.059 0.087 0.000 0.899 198 L HN 0.096 nan 8.230 nan 0.000 0.433 199 L N -0.451 120.815 121.223 0.073 0.000 2.334 199 L HA 0.375 4.728 4.340 0.021 0.000 0.273 199 L C 0.514 177.403 176.870 0.032 0.000 1.013 199 L CA -0.806 54.071 54.840 0.061 0.000 0.816 199 L CB 1.768 43.865 42.059 0.063 0.000 1.278 199 L HN 0.118 nan 8.230 nan 0.000 0.431 200 T N -0.970 113.597 114.554 0.022 0.000 2.855 200 T HA 0.005 4.367 4.350 0.021 0.000 0.314 200 T C 1.302 175.999 174.700 -0.005 0.000 1.077 200 T CA -0.575 61.529 62.100 0.006 0.000 1.095 200 T CB 0.891 69.759 68.868 0.000 0.000 0.987 200 T HN 0.473 nan 8.240 nan 0.000 0.546 201 L N 1.580 122.795 121.223 -0.012 0.000 1.990 201 L HA -0.121 4.231 4.340 0.021 0.000 0.213 201 L C 2.881 179.729 176.870 -0.037 0.000 1.072 201 L CA 2.722 57.548 54.840 -0.023 0.000 0.755 201 L CB -1.873 40.172 42.059 -0.024 0.000 0.889 201 L HN 1.017 nan 8.230 nan 0.000 0.432 202 A N -1.317 121.481 122.820 -0.037 0.000 1.940 202 A HA -0.210 4.122 4.320 0.021 0.000 0.219 202 A C 2.456 179.997 177.584 -0.073 0.000 1.176 202 A CA 2.111 54.116 52.037 -0.053 0.000 0.631 202 A CB -0.651 18.324 19.000 -0.042 0.000 0.814 202 A HN 0.544 nan 8.150 nan 0.000 0.446 203 S N -1.336 114.333 115.700 -0.051 0.000 2.371 203 S HA -0.098 4.384 4.470 0.021 0.000 0.224 203 S C 2.099 176.655 174.600 -0.073 0.000 1.029 203 S CA 1.098 59.263 58.200 -0.058 0.000 0.978 203 S CB -0.286 62.907 63.200 -0.012 0.000 0.833 203 S HN 0.676 nan 8.310 nan 0.000 0.466 204 R N 1.032 121.508 120.500 -0.040 0.000 2.103 204 R HA -0.183 4.170 4.340 0.021 0.000 0.242 204 R C 2.352 178.615 176.300 -0.062 0.000 1.142 204 R CA 1.805 57.889 56.100 -0.027 0.000 0.960 204 R CB -0.283 30.010 30.300 -0.011 0.000 0.858 204 R HN 0.234 nan 8.270 nan 0.000 0.439 205 Q N 0.292 120.039 119.800 -0.088 0.000 2.172 205 Q HA -0.185 4.167 4.340 0.021 0.000 0.200 205 Q C 1.905 177.786 176.000 -0.198 0.000 0.964 205 Q CA 1.789 57.529 55.803 -0.105 0.000 0.855 205 Q CB -0.098 28.586 28.738 -0.092 0.000 0.918 205 Q HN 0.335 nan 8.270 nan 0.000 0.444 206 Q N -0.391 119.233 119.800 -0.292 0.000 2.135 206 Q HA -0.140 4.213 4.340 0.021 0.000 0.204 206 Q C 1.716 177.234 176.000 -0.803 0.000 0.981 206 Q CA 1.446 56.886 55.803 -0.605 0.000 0.856 206 Q CB -0.536 27.817 28.738 -0.641 0.000 0.902 206 Q HN 0.461 nan 8.270 nan 0.000 0.425 207 L N -0.142 120.849 121.223 -0.386 0.000 1.976 207 L HA -0.081 4.271 4.340 0.021 0.000 0.209 207 L C 2.145 179.034 176.870 0.032 0.000 1.071 207 L CA 1.749 56.560 54.840 -0.049 0.000 0.746 207 L CB -0.800 41.307 42.059 0.080 0.000 0.890 207 L HN 0.390 nan 8.230 nan 0.000 0.432 208 I N -0.183 120.395 120.570 0.013 0.000 2.194 208 I HA -0.349 3.833 4.170 0.021 0.000 0.246 208 I C 2.047 178.211 176.117 0.077 0.000 1.093 208 I CA 1.514 62.872 61.300 0.098 0.000 1.355 208 I CB -0.471 37.598 38.000 0.115 0.000 1.046 208 I HN 0.335 nan 8.210 nan 0.000 0.413 209 D N -0.181 120.190 120.400 -0.050 0.000 2.104 209 D HA -0.201 4.451 4.640 0.021 0.000 0.194 209 D C 1.951 178.254 176.300 0.005 0.000 0.994 209 D CA 1.163 55.115 54.000 -0.080 0.000 0.830 209 D CB -0.222 40.435 40.800 -0.239 0.000 0.959 209 D HN 0.351 nan 8.370 nan 0.000 0.452 210 W N 0.526 121.838 121.300 0.021 0.000 2.381 210 W HA 0.013 4.685 4.660 0.020 0.000 0.301 210 W C 2.348 178.866 176.519 -0.001 0.000 1.205 210 W CA 0.419 57.768 57.345 0.006 0.000 1.285 210 W CB -0.996 28.463 29.460 -0.001 0.000 1.133 210 W HN 0.098 nan 8.180 nan 0.000 0.521 211 M N -0.106 119.635 119.600 0.235 0.000 2.229 211 M HA -0.183 4.310 4.480 0.021 0.000 0.264 211 M C 1.939 178.262 176.300 0.039 0.000 1.063 211 M CA 1.838 57.211 55.300 0.122 0.000 1.114 211 M CB -0.632 32.035 32.600 0.112 0.000 1.387 211 M HN -0.021 nan 8.290 nan 0.000 0.420 212 E N 0.915 121.130 120.200 0.024 0.000 2.274 212 E HA -0.055 4.307 4.350 0.021 0.000 0.194 212 E C 0.545 177.124 176.600 -0.035 0.000 0.996 212 E CA 0.642 56.994 56.400 -0.079 0.000 0.840 212 E CB 0.165 29.829 29.700 -0.060 0.000 0.772 212 E HN 0.406 nan 8.360 nan 0.000 0.491 213 A N 1.661 124.501 122.820 0.034 0.000 3.126 213 A HA 0.142 4.474 4.320 0.021 0.000 0.268 213 A C -0.739 176.870 177.584 0.042 0.000 1.605 213 A CA -0.408 51.657 52.037 0.046 0.000 1.305 213 A CB -0.051 19.005 19.000 0.094 0.000 1.160 213 A HN 0.177 nan 8.150 nan 0.000 0.609 214 D N 0.417 120.823 120.400 0.011 0.000 2.175 214 D HA 0.289 4.941 4.640 0.021 0.000 0.248 214 D C 0.281 176.588 176.300 0.011 0.000 1.047 214 D CA -0.172 53.835 54.000 0.012 0.000 0.883 214 D CB 1.289 42.086 40.800 -0.005 0.000 1.180 214 D HN 0.336 nan 8.370 nan 0.000 0.438 215 K N 1.082 121.495 120.400 0.022 0.000 2.438 215 K HA 0.090 4.422 4.320 0.021 0.000 0.206 215 K C 1.081 177.698 176.600 0.029 0.000 1.081 215 K CA 0.106 56.407 56.287 0.025 0.000 1.053 215 K CB 1.339 33.859 32.500 0.034 0.000 0.908 215 K HN 0.282 nan 8.250 nan 0.000 0.556 216 V N -3.782 116.146 119.914 0.024 0.000 3.497 216 V HA 0.391 4.523 4.120 0.021 0.000 0.272 216 V C 1.086 177.181 176.094 0.001 0.000 1.474 216 V CA 0.318 62.630 62.300 0.021 0.000 1.025 216 V CB 0.929 32.770 31.823 0.031 0.000 0.820 216 V HN 0.004 nan 8.190 nan 0.000 0.437 217 A N 0.819 123.636 122.820 -0.005 0.000 2.415 217 A HA 0.595 4.928 4.320 0.021 0.000 0.248 217 A C 1.920 179.491 177.584 -0.021 0.000 1.299 217 A CA 0.635 52.664 52.037 -0.015 0.000 0.899 217 A CB -0.714 18.276 19.000 -0.017 0.000 0.997 217 A HN 0.726 nan 8.150 nan 0.000 0.506 218 G N 1.830 110.619 108.800 -0.018 0.000 2.446 218 G HA2 -0.164 3.809 3.960 0.021 0.000 0.217 218 G HA3 -0.164 3.809 3.960 0.021 0.000 0.217 218 G C -0.261 174.623 174.900 -0.027 0.000 1.168 218 G CA 1.293 46.380 45.100 -0.023 0.000 0.771 218 G HN 0.540 nan 8.290 nan 0.000 0.551 219 P HA 0.220 nan 4.420 nan 0.000 0.255 219 P C 0.720 178.002 177.300 -0.030 0.000 1.357 219 P CA 0.126 63.210 63.100 -0.027 0.000 0.839 219 P CB 0.098 31.786 31.700 -0.021 0.000 1.356 220 L N -1.245 119.959 121.223 -0.031 0.000 2.644 220 L HA 0.272 4.624 4.340 0.021 0.000 0.187 220 L C 2.397 179.244 176.870 -0.037 0.000 1.767 220 L CA -0.668 54.153 54.840 -0.031 0.000 3.065 220 L CB -1.049 40.993 42.059 -0.028 0.000 2.923 220 L HN -0.268 nan 8.230 nan 0.000 0.799 221 L N -0.183 121.020 121.223 -0.033 0.000 2.079 221 L HA -0.149 4.203 4.340 0.021 0.000 0.210 221 L C 2.716 179.551 176.870 -0.059 0.000 1.081 221 L CA 1.302 56.121 54.840 -0.036 0.000 0.752 221 L CB -0.521 41.531 42.059 -0.012 0.000 0.896 221 L HN 0.397 nan 8.230 nan 0.000 0.433 222 R N 0.057 120.524 120.500 -0.056 0.000 2.200 222 R HA -0.129 4.224 4.340 0.021 0.000 0.234 222 R C 2.288 178.542 176.300 -0.078 0.000 1.127 222 R CA 1.455 57.514 56.100 -0.068 0.000 0.989 222 R CB -0.265 30.002 30.300 -0.056 0.000 0.869 222 R HN 0.458 nan 8.270 nan 0.000 0.459 223 S N -1.287 114.371 115.700 -0.070 0.000 2.603 223 S HA 0.164 4.646 4.470 0.021 0.000 0.220 223 S C 1.374 175.917 174.600 -0.095 0.000 0.967 223 S CA 0.362 58.518 58.200 -0.072 0.000 0.920 223 S CB 0.922 64.089 63.200 -0.055 0.000 0.773 223 S HN 0.294 nan 8.310 nan 0.000 0.529 224 A N 0.205 122.952 122.820 -0.121 0.000 2.456 224 A HA 0.542 4.875 4.320 0.021 0.000 0.237 224 A C 0.334 177.766 177.584 -0.254 0.000 1.217 224 A CA -0.398 51.544 52.037 -0.159 0.000 0.962 224 A CB -0.007 18.911 19.000 -0.136 0.000 1.079 224 A HN 0.430 nan 8.150 nan 0.000 0.536 225 L N 2.421 123.491 121.223 -0.255 0.000 2.477 225 L HA 0.311 4.664 4.340 0.021 0.000 0.272 225 L C -2.221 174.395 176.870 -0.423 0.000 1.157 225 L CA -1.299 53.309 54.840 -0.386 0.000 0.889 225 L CB 0.278 42.208 42.059 -0.216 0.000 1.158 225 L HN 0.082 nan 8.230 nan 0.000 0.473 226 P HA 0.166 nan 4.420 nan 0.000 0.271 226 P C -1.120 176.072 177.300 -0.180 0.000 1.233 226 P CA -0.481 62.342 63.100 -0.462 0.000 0.789 226 P CB 0.444 31.772 31.700 -0.620 0.000 0.951 227 A N 1.131 123.923 122.820 -0.046 0.000 2.520 227 A HA 0.428 4.761 4.320 0.021 0.000 0.245 227 A C 1.446 179.117 177.584 0.146 0.000 1.072 227 A CA 0.763 52.822 52.037 0.037 0.000 0.761 227 A CB -1.449 17.560 19.000 0.015 0.000 1.004 227 A HN 0.877 nan 8.150 nan 0.000 0.499 228 G N 1.050 109.931 108.800 0.137 0.000 2.217 228 G HA2 -0.232 3.741 3.960 0.021 0.000 0.246 228 G HA3 -0.232 3.741 3.960 0.021 0.000 0.246 228 G C -0.006 174.999 174.900 0.176 0.000 0.990 228 G CA 0.156 45.337 45.100 0.135 0.000 0.627 228 G HN 0.741 nan 8.290 nan 0.000 0.522 229 W N 0.714 121.980 121.300 -0.056 0.000 2.170 229 W HA 0.661 5.330 4.660 0.015 0.000 0.336 229 W C 0.757 177.285 176.519 0.016 0.000 1.283 229 W CA -0.813 56.498 57.345 -0.057 0.000 1.224 229 W CB 0.161 29.540 29.460 -0.137 0.000 1.132 229 W HN 0.151 nan 8.180 nan 0.000 0.571 230 F N 4.854 124.836 119.950 0.053 0.000 2.389 230 F HA 0.547 5.086 4.527 0.019 0.000 0.337 230 F C -0.319 175.541 175.800 0.101 0.000 1.112 230 F CA -0.605 57.423 58.000 0.047 0.000 1.192 230 F CB 0.314 39.308 39.000 -0.010 0.000 1.185 230 F HN 0.162 nan 8.300 nan 0.000 0.552 231 I N 4.619 124.764 120.570 -0.708 0.000 2.680 231 I HA 0.565 4.748 4.170 0.021 0.000 0.291 231 I C -1.790 173.800 176.117 -0.877 0.000 1.244 231 I CA -0.641 60.306 61.300 -0.589 0.000 1.042 231 I CB 1.674 39.562 38.000 -0.185 0.000 1.277 231 I HN 0.784 nan 8.210 nan 0.000 0.423 232 A N 5.978 128.446 122.820 -0.588 0.000 2.310 232 A HA 0.743 5.076 4.320 0.021 0.000 0.304 232 A C -1.385 176.167 177.584 -0.053 0.000 1.231 232 A CA -0.438 51.454 52.037 -0.242 0.000 0.799 232 A CB 0.581 19.593 19.000 0.021 0.000 1.162 232 A HN 0.697 nan 8.150 nan 0.000 0.486 233 D N 1.027 121.401 120.400 -0.042 0.000 2.559 233 D HA 0.763 5.416 4.640 0.021 0.000 0.250 233 D C -0.916 175.388 176.300 0.007 0.000 1.135 233 D CA -0.772 53.223 54.000 -0.009 0.000 0.955 233 D CB 1.384 42.169 40.800 -0.025 0.000 1.442 233 D HN 0.199 nan 8.370 nan 0.000 0.471 234 K N -0.128 120.277 120.400 0.007 0.000 2.619 234 K HA 0.472 4.804 4.320 0.021 0.000 0.251 234 K C -1.301 175.302 176.600 0.005 0.000 0.987 234 K CA -0.354 55.938 56.287 0.009 0.000 0.844 234 K CB 1.431 33.941 32.500 0.018 0.000 1.237 234 K HN 0.600 nan 8.250 nan 0.000 0.447 235 S N 1.359 117.061 115.700 0.003 0.000 2.722 235 S HA 0.933 5.416 4.470 0.021 0.000 0.292 235 S C 0.164 174.783 174.600 0.032 0.000 1.135 235 S CA -0.411 57.792 58.200 0.005 0.000 1.003 235 S CB 1.707 64.902 63.200 -0.008 0.000 1.067 235 S HN 0.729 nan 8.310 nan 0.000 0.546 236 G N -0.855 107.976 108.800 0.052 0.000 2.690 236 G HA2 0.761 4.734 3.960 0.021 0.000 0.293 236 G HA3 0.761 4.734 3.960 0.021 0.000 0.293 236 G C -1.422 173.514 174.900 0.061 0.000 1.399 236 G CA -0.572 44.574 45.100 0.078 0.000 0.890 236 G HN 1.235 nan 8.290 nan 0.000 0.485 237 A N -0.543 122.302 122.820 0.042 0.000 2.486 237 A HA 1.011 5.344 4.320 0.021 0.000 0.300 237 A C 0.015 177.620 177.584 0.036 0.000 1.048 237 A CA 0.006 52.060 52.037 0.028 0.000 0.696 237 A CB 1.953 20.942 19.000 -0.018 0.000 1.278 237 A HN 2.035 nan 8.150 nan 0.000 0.405 241 R N -0.044 120.474 120.500 0.030 0.000 3.418 241 R HA -0.176 4.177 4.340 0.021 0.000 0.274 241 R C 0.712 177.039 176.300 0.045 0.000 1.108 241 R CA 0.869 56.989 56.100 0.033 0.000 0.741 241 R CB -2.030 28.288 30.300 0.030 0.000 1.223 241 R HN 1.106 nan 8.270 nan 0.000 0.434 242 G N -0.586 108.240 108.800 0.043 0.000 2.212 242 G HA2 -0.395 3.577 3.960 0.021 0.000 0.267 242 G HA3 -0.395 3.577 3.960 0.021 0.000 0.267 242 G C 0.089 175.030 174.900 0.069 0.000 1.002 242 G CA 0.572 45.702 45.100 0.049 0.000 0.729 242 G HN 0.449 nan 8.290 nan 0.000 0.517 243 S N -0.337 115.409 115.700 0.077 0.000 2.516 243 S HA 0.534 5.017 4.470 0.021 0.000 0.282 243 S C 0.469 175.129 174.600 0.100 0.000 1.286 243 S CA 0.160 58.425 58.200 0.109 0.000 1.066 243 S CB 1.549 64.811 63.200 0.105 0.000 0.884 243 S HN 0.717 nan 8.310 nan 0.000 0.491 244 R N 1.336 121.909 120.500 0.120 0.000 2.725 244 R HA 0.737 5.089 4.340 0.021 0.000 0.277 244 R C -0.419 175.958 176.300 0.128 0.000 0.987 244 R CA -0.221 55.935 56.100 0.094 0.000 0.901 244 R CB 1.748 32.080 30.300 0.053 0.000 1.207 244 R HN 0.780 nan 8.270 nan 0.000 0.463 245 G N 2.112 110.972 108.800 0.100 0.000 2.677 245 G HA2 0.640 4.613 3.960 0.021 0.000 0.291 245 G HA3 0.640 4.613 3.960 0.021 0.000 0.291 245 G C -1.827 173.026 174.900 -0.077 0.000 1.435 245 G CA -0.502 44.621 45.100 0.039 0.000 0.826 245 G HN 0.621 nan 8.290 nan 0.000 0.491 246 I N 0.316 120.733 120.570 -0.256 0.000 2.787 246 I HA 0.590 4.773 4.170 0.021 0.000 0.294 246 I C -1.243 174.724 176.117 -0.249 0.000 1.365 246 I CA -1.363 59.835 61.300 -0.170 0.000 1.029 246 I CB 2.219 40.164 38.000 -0.090 0.000 1.313 246 I HN 0.703 nan 8.210 nan 0.000 0.431 247 I N 4.466 124.956 120.570 -0.133 0.000 2.603 247 I HA 1.009 5.191 4.170 0.021 0.000 0.300 247 I C -0.735 175.371 176.117 -0.018 0.000 1.017 247 I CA -0.363 60.889 61.300 -0.081 0.000 1.098 247 I CB 1.893 39.884 38.000 -0.016 0.000 1.279 247 I HN 0.648 nan 8.210 nan 0.000 0.437 248 A N 3.806 126.633 122.820 0.010 0.000 2.605 248 A HA 0.860 5.192 4.320 0.021 0.000 0.294 248 A C -1.407 176.239 177.584 0.104 0.000 1.062 248 A CA -0.428 51.639 52.037 0.050 0.000 0.682 248 A CB 1.395 20.419 19.000 0.040 0.000 1.278 248 A HN 1.333 nan 8.150 nan 0.000 0.410 249 A N 1.336 124.252 122.820 0.160 0.000 2.304 249 A HA 0.787 5.120 4.320 0.021 0.000 0.314 249 A C -0.401 177.396 177.584 0.354 0.000 1.187 249 A CA -0.301 51.887 52.037 0.251 0.000 0.810 249 A CB 0.182 19.354 19.000 0.287 0.000 1.183 249 A HN 2.096 nan 8.150 nan 0.000 0.487 250 L N 0.368 121.815 121.223 0.373 0.000 2.359 250 L HA 1.098 5.450 4.340 0.021 0.000 0.256 250 L C -0.200 176.912 176.870 0.403 0.000 1.026 250 L CA -0.746 54.347 54.840 0.422 0.000 0.828 250 L CB 2.224 44.492 42.059 0.348 0.000 1.406 250 L HN 1.078 nan 8.230 nan 0.000 0.413 251 G N 0.159 109.085 108.800 0.210 0.000 2.489 251 G HA2 0.543 4.516 3.960 0.021 0.000 0.291 251 G HA3 0.543 4.516 3.960 0.021 0.000 0.291 251 G C -3.400 170.940 174.900 -0.933 0.000 1.487 251 G CA -0.724 44.219 45.100 -0.261 0.000 0.795 251 G HN 0.513 nan 8.290 nan 0.000 0.513 255 G N 2.369 111.112 108.800 -0.095 0.000 2.168 255 G HA2 -0.308 3.664 3.960 0.021 0.000 0.257 255 G HA3 -0.308 3.664 3.960 0.021 0.000 0.257 255 G C 0.256 175.118 174.900 -0.063 0.000 0.997 255 G CA 1.099 46.201 45.100 0.004 0.000 0.708 255 G HN 0.480 nan 8.290 nan 0.000 0.520 256 K N -0.716 119.590 120.400 -0.157 0.000 2.508 256 K HA 0.645 4.978 4.320 0.021 0.000 0.260 256 K C -3.349 173.075 176.600 -0.293 0.000 0.949 256 K CA -2.218 53.862 56.287 -0.344 0.000 0.834 256 K CB 3.001 35.338 32.500 -0.271 0.000 1.365 256 K HN -0.014 nan 8.250 nan 0.000 0.437 257 P HA 0.027 nan 4.420 nan 0.000 0.268 257 P C -0.226 177.060 177.300 -0.023 0.000 1.204 257 P CA 0.055 63.090 63.100 -0.107 0.000 0.768 257 P CB 1.452 33.052 31.700 -0.166 0.000 0.842 258 S N 2.335 118.109 115.700 0.123 0.000 2.665 258 S HA 0.173 4.656 4.470 0.021 0.000 0.240 258 S C 0.564 175.254 174.600 0.151 0.000 1.081 258 S CA -0.051 58.236 58.200 0.144 0.000 0.887 258 S CB 0.248 63.608 63.200 0.268 0.000 0.805 258 S HN 0.522 nan 8.310 nan 0.000 0.486 259 R N -0.363 120.280 120.500 0.239 0.000 2.795 259 R HA 0.609 4.962 4.340 0.021 0.000 0.268 259 R C -1.579 174.819 176.300 0.163 0.000 1.041 259 R CA -0.852 55.331 56.100 0.139 0.000 0.927 259 R CB 0.879 31.203 30.300 0.041 0.000 1.235 259 R HN 0.073 nan 8.270 nan 0.000 0.463 260 I N 1.282 121.900 120.570 0.081 0.000 2.377 260 I HA 0.411 4.594 4.170 0.021 0.000 0.293 260 I C -0.751 175.374 176.117 0.012 0.000 0.987 260 I CA -1.106 60.231 61.300 0.061 0.000 1.185 260 I CB 2.154 40.174 38.000 0.033 0.000 1.341 260 I HN 0.211 nan 8.210 nan 0.000 0.455 261 V N 6.938 126.860 119.914 0.014 0.000 2.656 261 V HA 0.513 4.646 4.120 0.021 0.000 0.307 261 V C -0.492 175.539 176.094 -0.104 0.000 1.051 261 V CA -0.671 61.592 62.300 -0.062 0.000 0.893 261 V CB 2.364 34.209 31.823 0.036 0.000 0.999 261 V HN 0.378 nan 8.190 nan 0.000 0.426 262 V N 5.988 125.781 119.914 -0.202 0.000 2.577 262 V HA 0.590 4.723 4.120 0.021 0.000 0.303 262 V C -0.782 175.136 176.094 -0.293 0.000 1.042 262 V CA -0.311 61.834 62.300 -0.257 0.000 0.872 262 V CB 1.928 33.632 31.823 -0.199 0.000 0.998 262 V HN 0.742 nan 8.190 nan 0.000 0.423 263 I N 5.392 125.735 120.570 -0.379 0.000 2.478 263 I HA 0.546 4.729 4.170 0.021 0.000 0.287 263 I C -1.382 174.427 176.117 -0.513 0.000 1.042 263 I CA -0.470 60.670 61.300 -0.267 0.000 1.067 263 I CB 1.917 39.884 38.000 -0.056 0.000 1.233 263 I HN 0.423 nan 8.210 nan 0.000 0.431 264 Y N 3.227 123.359 120.300 -0.279 0.000 2.485 264 Y HA 0.760 5.323 4.550 0.021 0.000 0.345 264 Y C 0.282 175.973 175.900 -0.348 0.000 0.998 264 Y CA -0.904 56.975 58.100 -0.369 0.000 1.059 264 Y CB 2.480 40.550 38.460 -0.651 0.000 1.234 264 Y HN 0.435 nan 8.280 nan 0.000 0.461 265 T N 0.844 115.481 114.554 0.138 0.000 2.932 265 T HA 0.641 5.004 4.350 0.021 0.000 0.318 265 T C -1.453 173.420 174.700 0.288 0.000 1.265 265 T CA -0.372 61.859 62.100 0.219 0.000 1.036 265 T CB 1.563 70.506 68.868 0.126 0.000 1.209 265 T HN 0.741 nan 8.240 nan 0.000 0.484 266 T N 0.867 115.603 114.554 0.304 0.000 2.886 266 T HA 0.579 4.942 4.350 0.021 0.000 0.330 266 T C 0.545 175.327 174.700 0.137 0.000 1.488 266 T CA 0.938 63.158 62.100 0.201 0.000 1.054 266 T CB 0.766 69.754 68.868 0.201 0.000 1.348 266 T HN 1.917 nan 8.240 nan 0.000 0.489 267 G N 1.684 110.537 108.800 0.088 0.000 2.159 267 G HA2 -0.148 3.825 3.960 0.021 0.000 0.227 267 G HA3 -0.148 3.825 3.960 0.021 0.000 0.227 267 G C 0.230 175.164 174.900 0.056 0.000 0.986 267 G CA 0.504 45.641 45.100 0.060 0.000 0.651 267 G HN 1.183 nan 8.290 nan 0.000 0.523 268 S N -0.705 115.032 115.700 0.062 0.000 2.585 268 S HA 0.571 5.054 4.470 0.021 0.000 0.277 268 S C 1.152 175.775 174.600 0.037 0.000 1.241 268 S CA 0.140 58.370 58.200 0.050 0.000 1.041 268 S CB 1.331 64.563 63.200 0.053 0.000 0.987 268 S HN 0.357 nan 8.310 nan 0.000 0.512 269 Q N 1.860 121.677 119.800 0.030 0.000 2.319 269 Q HA 0.321 4.674 4.340 0.021 0.000 0.202 269 Q C 0.556 176.568 176.000 0.019 0.000 0.896 269 Q CA -0.209 55.608 55.803 0.023 0.000 0.942 269 Q CB 0.453 29.203 28.738 0.019 0.000 1.083 269 Q HN 0.767 nan 8.270 nan 0.000 0.510 270 A N 1.349 124.181 122.820 0.021 0.000 2.406 270 A HA 0.254 4.587 4.320 0.021 0.000 0.243 270 A C 0.668 178.261 177.584 0.014 0.000 1.082 270 A CA -0.208 51.839 52.037 0.016 0.000 0.786 270 A CB 0.179 19.189 19.000 0.016 0.000 1.029 270 A HN 0.304 nan 8.150 nan 0.000 0.495 271 T N -0.197 114.363 114.554 0.009 0.000 2.813 271 T HA 0.247 4.610 4.350 0.021 0.000 0.297 271 T C 1.145 175.849 174.700 0.006 0.000 1.036 271 T CA 0.442 62.546 62.100 0.007 0.000 1.044 271 T CB 0.309 69.179 68.868 0.004 0.000 0.993 271 T HN 0.627 nan 8.240 nan 0.000 0.535 272 M N 1.159 120.761 119.600 0.004 0.000 2.082 272 M HA -0.129 4.363 4.480 0.021 0.000 0.258 272 M C 1.574 177.873 176.300 -0.002 0.000 1.069 272 M CA 1.970 57.271 55.300 0.001 0.000 1.102 272 M CB -1.085 31.513 32.600 -0.003 0.000 1.336 272 M HN 0.743 nan 8.290 nan 0.000 0.404 273 D N -0.457 119.941 120.400 -0.003 0.000 2.144 273 D HA -0.160 4.492 4.640 0.021 0.000 0.199 273 D C 1.910 178.206 176.300 -0.007 0.000 0.984 273 D CA 1.556 55.552 54.000 -0.006 0.000 0.834 273 D CB -0.390 40.407 40.800 -0.006 0.000 0.955 273 D HN 0.549 nan 8.370 nan 0.000 0.465 274 E N 0.443 120.641 120.200 -0.004 0.000 2.150 274 E HA -0.064 4.299 4.350 0.021 0.000 0.193 274 E C 2.164 178.761 176.600 -0.005 0.000 0.985 274 E CA 0.481 56.878 56.400 -0.005 0.000 0.814 274 E CB 0.106 29.805 29.700 -0.002 0.000 0.752 274 E HN 0.141 nan 8.360 nan 0.000 0.466 275 R N 0.366 120.866 120.500 -0.000 0.000 2.090 275 R HA -0.039 4.314 4.340 0.021 0.000 0.228 275 R C 1.816 178.112 176.300 -0.006 0.000 1.110 275 R CA 0.994 57.095 56.100 0.002 0.000 0.973 275 R CB 0.004 30.311 30.300 0.012 0.000 0.869 275 R HN 0.134 nan 8.270 nan 0.000 0.440 276 N N 0.444 119.138 118.700 -0.009 0.000 2.106 276 N HA -0.121 4.631 4.740 0.021 0.000 0.188 276 N C 1.669 177.166 175.510 -0.022 0.000 1.029 276 N CA 0.982 54.023 53.050 -0.016 0.000 0.848 276 N CB -0.191 38.286 38.487 -0.016 0.000 1.007 276 N HN 0.113 nan 8.380 nan 0.000 0.423 277 R N 0.988 121.475 120.500 -0.022 0.000 2.094 277 R HA -0.103 4.250 4.340 0.021 0.000 0.239 277 R C 1.955 178.235 176.300 -0.033 0.000 1.137 277 R CA 1.235 57.320 56.100 -0.027 0.000 0.943 277 R CB -0.498 29.789 30.300 -0.023 0.000 0.850 277 R HN 0.403 nan 8.270 nan 0.000 0.433 278 Q N 0.311 120.092 119.800 -0.031 0.000 2.084 278 Q HA -0.066 4.287 4.340 0.021 0.000 0.202 278 Q C 2.299 178.268 176.000 -0.052 0.000 0.978 278 Q CA 1.168 56.945 55.803 -0.043 0.000 0.844 278 Q CB -0.291 28.423 28.738 -0.040 0.000 0.898 278 Q HN 0.436 nan 8.270 nan 0.000 0.426 279 I N 0.606 121.152 120.570 -0.041 0.000 2.286 279 I HA -0.245 3.938 4.170 0.021 0.000 0.248 279 I C 2.259 178.353 176.117 -0.039 0.000 1.115 279 I CA 0.974 62.250 61.300 -0.040 0.000 1.392 279 I CB -0.382 37.600 38.000 -0.030 0.000 1.065 279 I HN 0.056 nan 8.210 nan 0.000 0.418 280 A N 0.209 123.006 122.820 -0.039 0.000 1.972 280 A HA -0.170 4.162 4.320 0.021 0.000 0.219 280 A C 2.223 179.778 177.584 -0.049 0.000 1.169 280 A CA 1.376 53.387 52.037 -0.043 0.000 0.635 280 A CB -0.309 18.666 19.000 -0.042 0.000 0.810 280 A HN 0.314 nan 8.150 nan 0.000 0.446 281 E N -0.025 120.144 120.200 -0.051 0.000 2.112 281 E HA -0.060 4.303 4.350 0.021 0.000 0.190 281 E C 1.977 178.539 176.600 -0.063 0.000 0.979 281 E CA 0.712 57.079 56.400 -0.056 0.000 0.814 281 E CB -0.322 29.346 29.700 -0.055 0.000 0.762 281 E HN 0.737 nan 8.360 nan 0.000 0.460 282 I N 0.735 121.258 120.570 -0.079 0.000 2.179 282 I HA -0.201 3.982 4.170 0.021 0.000 0.242 282 I C 2.508 178.602 176.117 -0.039 0.000 1.088 282 I CA 1.293 62.529 61.300 -0.108 0.000 1.357 282 I CB -0.769 37.138 38.000 -0.155 0.000 1.051 282 I HN 0.105 nan 8.210 nan 0.000 0.409 283 G N 0.905 109.698 108.800 -0.012 0.000 2.491 283 G HA2 -0.323 3.650 3.960 0.021 0.000 0.218 283 G HA3 -0.323 3.650 3.960 0.021 0.000 0.218 283 G C 1.877 176.767 174.900 -0.017 0.000 1.180 283 G CA 1.077 46.183 45.100 0.009 0.000 0.774 283 G HN 0.508 nan 8.290 nan 0.000 0.562 284 A N 0.247 123.037 122.820 -0.050 0.000 1.940 284 A HA -0.059 4.274 4.320 0.021 0.000 0.219 284 A C 2.655 180.211 177.584 -0.047 0.000 1.176 284 A CA 2.542 54.534 52.037 -0.075 0.000 0.631 284 A CB -0.726 18.228 19.000 -0.077 0.000 0.814 284 A HN 0.499 nan 8.150 nan 0.000 0.446 285 S N -0.917 114.784 115.700 0.001 0.000 2.414 285 S HA -0.056 4.427 4.470 0.021 0.000 0.227 285 S C 1.906 176.612 174.600 0.175 0.000 1.022 285 S CA 1.083 59.333 58.200 0.083 0.000 0.958 285 S CB -0.464 62.784 63.200 0.079 0.000 0.797 285 S HN 0.650 nan 8.310 nan 0.000 0.493 286 L N 0.748 122.061 121.223 0.148 0.000 2.156 286 L HA 0.116 4.469 4.340 0.021 0.000 0.208 286 L C 1.877 178.956 176.870 0.348 0.000 1.095 286 L CA 1.481 56.473 54.840 0.253 0.000 0.770 286 L CB -0.387 41.840 42.059 0.281 0.000 0.914 286 L HN 0.232 nan 8.230 nan 0.000 0.439 287 I N 0.504 121.185 120.570 0.185 0.000 2.233 287 I HA -0.206 3.977 4.170 0.021 0.000 0.243 287 I C 2.521 178.666 176.117 0.047 0.000 1.093 287 I CA 1.548 62.884 61.300 0.059 0.000 1.380 287 I CB -1.174 36.635 38.000 -0.317 0.000 1.067 287 I HN 0.459 nan 8.210 nan 0.000 0.413 288 K N 0.273 120.625 120.400 -0.081 0.000 2.147 288 K HA -0.178 4.155 4.320 0.021 0.000 0.205 288 K C 1.524 177.943 176.600 -0.302 0.000 1.049 288 K CA 1.404 57.552 56.287 -0.231 0.000 0.936 288 K CB -0.009 32.265 32.500 -0.376 0.000 0.722 288 K HN 0.402 nan 8.250 nan 0.000 0.446 289 H N -0.954 118.143 119.070 0.045 0.000 2.542 289 H HA -0.005 4.563 4.556 0.020 0.000 0.283 289 H C 0.204 175.609 175.328 0.128 0.000 1.059 289 H CA -0.456 55.567 56.048 -0.040 0.000 1.162 289 H CB -0.174 29.427 29.762 -0.268 0.000 1.539 289 H HN 0.307 nan 8.280 nan 0.000 0.543 290 W N 0.000 121.375 121.300 0.125 0.000 2.388 290 W HA 0.000 4.676 4.660 0.026 0.000 0.303 290 W CA 0.000 57.457 57.345 0.187 0.000 1.226 290 W CB 0.000 29.632 29.460 0.287 0.000 1.126 290 W HN 0.000 nan 8.180 nan 0.000 0.535