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 3jyi_1_C DATA FIRST_RESID 26 DATA SEQUENCE HPETLVKVKD AEDQLGARVG YIELDLNSGK ILESFRPEER FPMMSTFKVL DATA SEQUENCE LcGAVLSRVD AGQEQLGRRI HYSQNDLVEY SPVTEKHLTD GMTVRELcSA DATA SEQUENCE AITMSDNTAA NLLLTTIGGP KELTAFLHNM GDHVTRLDRW EPELGEAIPN DATA SEQUENCE DERDTTMPAA MATTLRKLLT GELLTLASRQ QLIDWMEADK VAGPLLRSAL DATA SEQUENCE PAGWFIADKS GAGERGSRGI IAALGPDGKP SRIVVIYTTG SQATMDERNR DATA SEQUENCE QIAEIGASLI KHW 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 0.000 175.259 175.328 -0.115 0.000 0.993 26 H CA 0.000 56.011 56.048 -0.062 0.000 1.023 26 H CB 0.000 29.735 29.762 -0.045 0.000 1.292 27 P HA -0.178 nan 4.420 nan 0.000 0.217 27 P C 1.138 178.338 177.300 -0.166 0.000 1.151 27 P CA 1.337 64.260 63.100 -0.297 0.000 0.849 27 P CB 0.448 31.916 31.700 -0.387 0.000 0.787 28 E N -1.447 118.725 120.200 -0.047 0.000 2.216 28 E HA -0.052 4.298 4.350 0.000 0.000 0.192 28 E C 1.894 178.427 176.600 -0.113 0.000 0.988 28 E CA 1.120 57.446 56.400 -0.124 0.000 0.834 28 E CB -0.995 28.454 29.700 -0.419 0.000 0.772 28 E HN 0.292 nan 8.360 nan 0.000 0.479 29 T N 1.922 116.438 114.554 -0.063 0.000 2.777 29 T HA -0.110 4.240 4.350 0.000 0.000 0.266 29 T C 1.894 176.440 174.700 -0.256 0.000 1.040 29 T CA 0.569 62.602 62.100 -0.111 0.000 1.141 29 T CB -0.220 68.617 68.868 -0.052 0.000 0.868 29 T HN 0.018 nan 8.240 nan 0.000 0.444 30 L N 1.489 122.567 121.223 -0.241 0.000 2.042 30 L HA -0.055 4.285 4.340 0.000 0.000 0.210 30 L C 2.459 179.145 176.870 -0.307 0.000 1.076 30 L CA 1.421 56.081 54.840 -0.300 0.000 0.749 30 L CB -0.824 41.121 42.059 -0.191 0.000 0.893 30 L HN 0.076 nan 8.230 nan 0.000 0.432 31 V N -0.252 119.534 119.914 -0.214 0.000 2.332 31 V HA -0.316 3.804 4.120 0.000 0.000 0.248 31 V C 2.656 178.640 176.094 -0.183 0.000 1.055 31 V CA 2.046 64.237 62.300 -0.181 0.000 1.038 31 V CB -0.689 31.061 31.823 -0.121 0.000 0.651 31 V HN 0.477 nan 8.190 nan 0.000 0.450 32 K N 0.301 120.599 120.400 -0.170 0.000 2.097 32 K HA -0.093 4.227 4.320 0.000 0.000 0.205 32 K C 1.854 178.342 176.600 -0.186 0.000 1.050 32 K CA 1.580 57.781 56.287 -0.143 0.000 0.938 32 K CB -0.758 31.679 32.500 -0.106 0.000 0.718 32 K HN 0.263 nan 8.250 nan 0.000 0.442 33 V N 1.293 121.035 119.914 -0.285 0.000 2.255 33 V HA -0.291 3.829 4.120 0.000 0.000 0.247 33 V C 2.171 178.076 176.094 -0.315 0.000 1.051 33 V CA 2.262 64.369 62.300 -0.322 0.000 1.018 33 V CB -0.425 31.108 31.823 -0.485 0.000 0.641 33 V HN 0.374 nan 8.190 nan 0.000 0.445 34 K N -0.251 119.882 120.400 -0.445 0.000 2.074 34 K HA -0.277 4.043 4.320 0.000 0.000 0.209 34 K C 1.932 178.436 176.600 -0.161 0.000 1.048 34 K CA 2.033 58.103 56.287 -0.362 0.000 0.926 34 K CB -0.364 31.919 32.500 -0.361 0.000 0.713 34 K HN 0.529 nan 8.250 nan 0.000 0.444 35 D N 0.228 120.545 120.400 -0.137 0.000 2.178 35 D HA -0.120 4.520 4.640 0.000 0.000 0.201 35 D C 1.658 177.927 176.300 -0.051 0.000 0.980 35 D CA 1.191 55.144 54.000 -0.077 0.000 0.842 35 D CB 0.069 40.827 40.800 -0.069 0.000 0.948 35 D HN 0.228 nan 8.370 nan 0.000 0.472 36 A N 0.241 123.025 122.820 -0.061 0.000 1.969 36 A HA -0.129 4.191 4.320 0.000 0.000 0.218 36 A C 2.080 179.670 177.584 0.010 0.000 1.169 36 A CA 1.185 53.207 52.037 -0.025 0.000 0.635 36 A CB -0.464 18.518 19.000 -0.030 0.000 0.810 36 A HN 0.275 nan 8.150 nan 0.000 0.445 37 E N 0.136 120.348 120.200 0.020 0.000 2.051 37 E HA -0.201 4.149 4.350 0.000 0.000 0.192 37 E C 1.410 178.039 176.600 0.047 0.000 0.991 37 E CA 1.332 57.773 56.400 0.068 0.000 0.799 37 E CB -0.251 29.518 29.700 0.115 0.000 0.748 37 E HN 0.557 nan 8.360 nan 0.000 0.449 38 D N 0.705 121.118 120.400 0.022 0.000 2.117 38 D HA -0.161 4.479 4.640 0.000 0.000 0.197 38 D C 2.030 178.340 176.300 0.016 0.000 0.987 38 D CA 0.949 54.960 54.000 0.017 0.000 0.829 38 D CB -0.274 40.528 40.800 0.002 0.000 0.961 38 D HN 0.119 nan 8.370 nan 0.000 0.460 39 Q N -0.124 119.681 119.800 0.010 0.000 2.167 39 Q HA 0.009 4.349 4.340 0.000 0.000 0.202 39 Q C 2.400 178.411 176.000 0.018 0.000 0.970 39 Q CA 0.580 56.389 55.803 0.009 0.000 0.855 39 Q CB -0.023 28.715 28.738 0.001 0.000 0.911 39 Q HN 0.398 nan 8.270 nan 0.000 0.438 40 L N -1.206 120.034 121.223 0.028 0.000 2.513 40 L HA 0.218 4.558 4.340 0.000 0.000 0.222 40 L C 0.933 177.828 176.870 0.043 0.000 1.096 40 L CA 0.329 55.191 54.840 0.037 0.000 0.857 40 L CB -0.055 42.033 42.059 0.048 0.000 1.026 40 L HN 0.260 nan 8.230 nan 0.000 0.469 41 G N 1.319 110.145 108.800 0.045 0.000 2.314 41 G HA2 -0.081 3.879 3.960 0.000 0.000 0.292 41 G HA3 -0.081 3.879 3.960 0.000 0.000 0.292 41 G C 0.005 174.941 174.900 0.061 0.000 1.059 41 G CA 0.342 45.470 45.100 0.047 0.000 0.982 41 G HN 0.606 nan 8.290 nan 0.000 0.505 42 A N -0.623 122.247 122.820 0.082 0.000 2.604 42 A HA 0.837 5.157 4.320 0.000 0.000 0.295 42 A C 0.145 177.822 177.584 0.156 0.000 1.067 42 A CA -0.627 51.474 52.037 0.108 0.000 0.683 42 A CB 0.992 20.057 19.000 0.109 0.000 1.281 42 A HN 0.599 nan 8.150 nan 0.000 0.407 43 R N -0.095 120.519 120.500 0.191 0.000 2.679 43 R HA 0.408 4.748 4.340 0.000 0.000 0.268 43 R C -0.845 175.683 176.300 0.380 0.000 1.044 43 R CA 0.174 56.445 56.100 0.284 0.000 1.105 43 R CB 0.516 30.976 30.300 0.267 0.000 0.989 43 R HN 0.407 nan 8.270 nan 0.000 0.447 44 V N 1.435 121.586 119.914 0.396 0.000 2.577 44 V HA 0.448 4.568 4.120 0.000 0.000 0.303 44 V C 0.266 176.525 176.094 0.277 0.000 1.042 44 V CA -0.797 61.667 62.300 0.274 0.000 0.872 44 V CB 2.089 34.045 31.823 0.223 0.000 0.998 44 V HN 0.954 nan 8.190 nan 0.000 0.423 45 G N 2.665 111.366 108.800 -0.166 0.000 2.388 45 G HA2 0.645 4.605 3.960 0.000 0.000 0.330 45 G HA3 0.645 4.605 3.960 0.000 0.000 0.330 45 G C -1.801 173.156 174.900 0.096 0.000 1.142 45 G CA -0.480 44.560 45.100 -0.100 0.000 0.908 45 G HN 0.697 nan 8.290 nan 0.000 0.473 46 Y N 1.503 121.847 120.300 0.074 0.000 2.390 46 Y HA 0.630 5.180 4.550 0.000 0.000 0.324 46 Y C -1.372 174.576 175.900 0.080 0.000 1.151 46 Y CA -1.000 57.140 58.100 0.066 0.000 1.053 46 Y CB 1.608 40.133 38.460 0.108 0.000 1.277 46 Y HN 0.619 nan 8.280 nan 0.000 0.432 47 I N 4.764 125.050 120.570 -0.473 0.000 2.894 47 I HA 0.474 4.644 4.170 0.000 0.000 0.302 47 I C -1.691 174.111 176.117 -0.526 0.000 1.188 47 I CA -0.653 60.451 61.300 -0.327 0.000 1.014 47 I CB 2.287 40.229 38.000 -0.098 0.000 1.242 47 I HN 0.780 nan 8.210 nan 0.000 0.430 48 E N 6.837 126.883 120.200 -0.257 0.000 2.255 48 E HA 0.479 4.829 4.350 0.000 0.000 0.256 48 E C -1.920 174.630 176.600 -0.083 0.000 0.887 48 E CA -0.537 55.758 56.400 -0.176 0.000 0.782 48 E CB 1.509 31.180 29.700 -0.049 0.000 1.214 48 E HN 0.495 nan 8.360 nan 0.000 0.417 49 L N 3.268 124.450 121.223 -0.069 0.000 2.334 49 L HA 0.402 4.742 4.340 0.000 0.000 0.276 49 L C -0.249 176.605 176.870 -0.028 0.000 1.014 49 L CA -0.998 53.819 54.840 -0.038 0.000 0.815 49 L CB 1.818 43.863 42.059 -0.024 0.000 1.268 49 L HN 0.623 nan 8.230 nan 0.000 0.428 50 D N 1.177 121.562 120.400 -0.025 0.000 2.343 50 D HA 0.075 4.715 4.640 0.000 0.000 0.255 50 D C 0.865 177.169 176.300 0.006 0.000 1.187 50 D CA -0.384 53.608 54.000 -0.014 0.000 0.875 50 D CB 1.155 41.944 40.800 -0.018 0.000 1.136 50 D HN 0.342 nan 8.370 nan 0.000 0.469 51 L N 4.830 126.068 121.223 0.026 0.000 2.079 51 L HA -0.140 4.200 4.340 0.000 0.000 0.210 51 L C 1.379 178.258 176.870 0.016 0.000 1.081 51 L CA 1.744 56.603 54.840 0.031 0.000 0.752 51 L CB -0.566 41.524 42.059 0.052 0.000 0.896 51 L HN 0.504 nan 8.230 nan 0.000 0.433 52 N N -0.905 117.802 118.700 0.011 0.000 2.176 52 N HA -0.084 4.656 4.740 0.000 0.000 0.187 52 N C 1.957 177.467 175.510 -0.000 0.000 1.043 52 N CA 1.707 54.759 53.050 0.003 0.000 0.851 52 N CB -0.576 37.912 38.487 0.002 0.000 1.018 52 N HN 0.488 nan 8.380 nan 0.000 0.436 53 S N -0.594 115.105 115.700 -0.002 0.000 2.428 53 S HA 0.085 4.555 4.470 0.000 0.000 0.230 53 S C 1.615 176.211 174.600 -0.005 0.000 1.014 53 S CA 1.179 59.377 58.200 -0.004 0.000 0.957 53 S CB -0.326 62.870 63.200 -0.005 0.000 0.784 53 S HN 0.525 nan 8.310 nan 0.000 0.499 54 G N 1.477 110.275 108.800 -0.005 0.000 2.184 54 G HA2 -0.350 3.610 3.960 0.000 0.000 0.264 54 G HA3 -0.350 3.610 3.960 0.000 0.000 0.264 54 G C 0.036 174.931 174.900 -0.009 0.000 0.975 54 G CA 0.487 45.583 45.100 -0.006 0.000 0.642 54 G HN 0.822 nan 8.290 nan 0.000 0.536 55 K N 0.580 120.974 120.400 -0.010 0.000 2.436 55 K HA 0.373 4.693 4.320 0.000 0.000 0.275 55 K C 0.666 177.258 176.600 -0.012 0.000 0.999 55 K CA -0.458 55.823 56.287 -0.010 0.000 0.980 55 K CB 0.084 32.578 32.500 -0.010 0.000 0.919 55 K HN 0.277 nan 8.250 nan 0.000 0.484 56 I N 6.371 126.937 120.570 -0.007 0.000 2.396 56 I HA -0.032 4.138 4.170 0.000 0.000 0.289 56 I C 1.003 177.119 176.117 -0.002 0.000 1.056 56 I CA -0.139 61.159 61.300 -0.004 0.000 1.365 56 I CB 0.679 38.684 38.000 0.008 0.000 1.407 56 I HN 0.633 nan 8.210 nan 0.000 0.509 57 L N 4.374 125.592 121.223 -0.007 0.000 2.408 57 L HA 0.262 4.602 4.340 0.000 0.000 0.215 57 L C 0.394 177.282 176.870 0.030 0.000 1.081 57 L CA 0.534 55.370 54.840 -0.008 0.000 0.840 57 L CB -0.004 42.027 42.059 -0.046 0.000 1.002 57 L HN 0.581 nan 8.230 nan 0.000 0.468 58 E N -0.206 120.038 120.200 0.073 0.000 2.400 58 E HA 0.426 4.776 4.350 0.000 0.000 0.285 58 E C -1.388 175.345 176.600 0.222 0.000 1.005 58 E CA -0.411 56.083 56.400 0.157 0.000 0.816 58 E CB 1.844 31.692 29.700 0.246 0.000 1.220 58 E HN 0.031 nan 8.360 nan 0.000 0.426 59 S N 1.914 117.768 115.700 0.257 0.000 2.547 59 S HA 0.816 5.286 4.470 0.000 0.000 0.270 59 S C -1.636 173.190 174.600 0.376 0.000 1.150 59 S CA -0.878 57.500 58.200 0.297 0.000 0.850 59 S CB 1.002 64.296 63.200 0.156 0.000 1.118 59 S HN 0.476 nan 8.310 nan 0.000 0.461 60 F N 2.388 122.458 119.950 0.199 0.000 2.689 60 F HA 0.570 5.097 4.527 0.000 0.000 0.332 60 F C 0.179 176.080 175.800 0.168 0.000 1.209 60 F CA -0.470 57.617 58.000 0.145 0.000 1.028 60 F CB 1.501 40.567 39.000 0.110 0.000 1.291 60 F HN 0.927 nan 8.300 nan 0.000 0.500 61 R N 3.598 123.869 120.500 -0.382 0.000 3.333 61 R HA -0.172 4.168 4.340 0.000 0.000 0.256 61 R C -2.259 174.078 176.300 0.061 0.000 1.010 61 R CA 0.581 56.569 56.100 -0.187 0.000 0.680 61 R CB -1.459 28.762 30.300 -0.132 0.000 1.102 61 R HN 0.442 nan 8.270 nan 0.000 0.440 62 P HA -0.163 nan 4.420 nan 0.000 0.219 62 P C 0.298 177.653 177.300 0.091 0.000 1.146 62 P CA 1.289 64.442 63.100 0.089 0.000 0.808 62 P CB 0.224 31.961 31.700 0.061 0.000 0.779 63 E N -1.086 119.149 120.200 0.058 0.000 2.734 63 E HA 0.130 4.480 4.350 0.000 0.000 0.211 63 E C -0.036 176.570 176.600 0.011 0.000 0.991 63 E CA -0.116 56.305 56.400 0.036 0.000 1.065 63 E CB 0.404 30.111 29.700 0.011 0.000 1.047 63 E HN 0.425 nan 8.360 nan 0.000 0.470 64 E N 1.092 121.310 120.200 0.029 0.000 2.283 64 E HA 0.366 4.716 4.350 0.000 0.000 0.267 64 E C -0.130 176.395 176.600 -0.125 0.000 1.045 64 E CA -0.549 55.794 56.400 -0.095 0.000 0.884 64 E CB 1.440 31.025 29.700 -0.192 0.000 1.106 64 E HN -0.059 nan 8.360 nan 0.000 0.408 65 R N 1.233 121.549 120.500 -0.308 0.000 2.368 65 R HA 0.465 4.805 4.340 0.000 0.000 0.302 65 R C -0.890 175.085 176.300 -0.540 0.000 1.002 65 R CA -0.261 55.685 56.100 -0.257 0.000 0.929 65 R CB 0.693 30.889 30.300 -0.174 0.000 1.073 65 R HN 0.336 nan 8.270 nan 0.000 0.464 66 F N 1.853 121.685 119.950 -0.196 0.000 2.599 66 F HA 0.385 4.912 4.527 0.000 0.000 0.311 66 F C -2.039 173.589 175.800 -0.287 0.000 1.076 66 F CA -2.921 54.944 58.000 -0.226 0.000 0.937 66 F CB 1.789 40.619 39.000 -0.283 0.000 1.282 66 F HN 0.296 nan 8.300 nan 0.000 0.460 67 P HA 0.142 nan 4.420 nan 0.000 0.263 67 P C 0.432 177.693 177.300 -0.065 0.000 1.195 67 P CA 0.319 63.406 63.100 -0.023 0.000 0.762 67 P CB 0.500 32.224 31.700 0.040 0.000 0.799 68 M N 2.430 122.001 119.600 -0.048 0.000 2.159 68 M HA -0.142 4.338 4.480 0.000 0.000 0.263 68 M C 0.982 177.427 176.300 0.241 0.000 1.063 68 M CA 1.540 56.885 55.300 0.075 0.000 1.110 68 M CB -0.496 32.180 32.600 0.125 0.000 1.374 68 M HN 0.435 nan 8.290 nan 0.000 0.411 69 M N -1.835 117.877 119.600 0.186 0.000 7.319 69 M HA -0.341 4.139 4.480 0.000 0.000 0.173 69 M C 0.995 177.501 176.300 0.344 0.000 0.480 69 M CA 0.972 56.403 55.300 0.219 0.000 1.311 69 M CB -1.286 31.425 32.600 0.186 0.000 0.421 69 M HN 0.014 nan 8.290 nan 0.000 0.185 70 S N -0.599 115.254 115.700 0.255 0.000 2.528 70 S HA -0.100 4.370 4.470 0.000 0.000 0.244 70 S C 1.406 176.045 174.600 0.066 0.000 0.982 70 S CA 1.490 59.795 58.200 0.175 0.000 0.953 70 S CB -0.466 62.785 63.200 0.084 0.000 0.754 70 S HN 0.638 nan 8.310 nan 0.000 0.529 71 T N 1.784 116.443 114.554 0.175 0.000 2.929 71 T HA -0.092 4.258 4.350 0.000 0.000 0.271 71 T C 1.325 176.104 174.700 0.132 0.000 1.085 71 T CA 1.128 63.315 62.100 0.145 0.000 1.125 71 T CB -0.399 68.624 68.868 0.258 0.000 0.874 71 T HN 0.760 nan 8.240 nan 0.000 0.494 72 F N 1.330 121.324 119.950 0.074 0.000 2.365 72 F HA 0.165 4.692 4.527 0.000 0.000 0.300 72 F C 1.799 177.619 175.800 0.034 0.000 1.090 72 F CA 0.547 58.578 58.000 0.052 0.000 1.408 72 F CB -0.452 38.564 39.000 0.026 0.000 1.060 72 F HN -0.018 nan 8.300 nan 0.000 0.534 73 K N 0.970 120.828 120.400 -0.905 0.000 2.280 73 K HA -0.073 4.247 4.320 0.000 0.000 0.202 73 K C 2.092 178.501 176.600 -0.318 0.000 1.047 73 K CA 1.275 57.073 56.287 -0.815 0.000 0.942 73 K CB -0.458 31.632 32.500 -0.683 0.000 0.739 73 K HN 0.332 nan 8.250 nan 0.000 0.457 74 V N 1.375 121.196 119.914 -0.156 0.000 2.323 74 V HA -0.206 3.914 4.120 0.000 0.000 0.244 74 V C 2.135 178.252 176.094 0.039 0.000 1.041 74 V CA 1.270 63.556 62.300 -0.024 0.000 1.025 74 V CB -0.303 31.537 31.823 0.028 0.000 0.656 74 V HN 0.141 nan 8.190 nan 0.000 0.451 75 L N -0.646 120.622 121.223 0.074 0.000 2.042 75 L HA -0.172 4.168 4.340 0.000 0.000 0.210 75 L C 2.247 179.208 176.870 0.151 0.000 1.076 75 L CA 1.710 56.647 54.840 0.160 0.000 0.749 75 L CB -1.185 40.994 42.059 0.200 0.000 0.893 75 L HN 0.319 nan 8.230 nan 0.000 0.432 76 L N -0.796 120.469 121.223 0.070 0.000 1.970 76 L HA -0.248 4.092 4.340 0.000 0.000 0.212 76 L C 2.474 179.320 176.870 -0.040 0.000 1.071 76 L CA 1.872 56.724 54.840 0.021 0.000 0.751 76 L CB -0.982 41.050 42.059 -0.045 0.000 0.889 76 L HN 0.285 nan 8.230 nan 0.000 0.432 77 c N 0.412 118.978 118.600 -0.056 0.000 2.422 77 c HA -0.002 4.568 4.570 0.000 0.000 0.286 77 c C 2.712 176.841 174.090 0.066 0.000 1.412 77 c CA 0.468 56.784 56.329 -0.022 0.000 1.786 77 c CB -2.031 40.443 42.510 -0.061 0.000 1.835 77 c HN 0.802 nan 8.230 nan 0.000 0.533 78 G N 0.357 109.203 108.800 0.078 0.000 2.402 78 G HA2 0.004 3.964 3.960 0.000 0.000 0.216 78 G HA3 0.004 3.964 3.960 0.000 0.000 0.216 78 G C 1.861 176.709 174.900 -0.087 0.000 1.162 78 G CA 0.905 46.072 45.100 0.111 0.000 0.777 78 G HN 0.577 nan 8.290 nan 0.000 0.539 79 A N 0.236 122.862 122.820 -0.324 0.000 1.898 79 A HA 0.108 4.428 4.320 0.000 0.000 0.216 79 A C 2.591 179.901 177.584 -0.457 0.000 1.181 79 A CA 1.706 53.179 52.037 -0.940 0.000 0.620 79 A CB -0.617 17.906 19.000 -0.794 0.000 0.819 79 A HN 0.234 nan 8.150 nan 0.000 0.442 80 V N 0.167 119.953 119.914 -0.214 0.000 2.287 80 V HA -0.281 3.839 4.120 0.000 0.000 0.248 80 V C 2.558 178.620 176.094 -0.054 0.000 1.053 80 V CA 2.068 64.305 62.300 -0.105 0.000 1.027 80 V CB -0.794 31.001 31.823 -0.046 0.000 0.646 80 V HN 0.570 nan 8.190 nan 0.000 0.447 81 L N -0.156 121.063 121.223 -0.007 0.000 2.141 81 L HA -0.148 4.192 4.340 0.000 0.000 0.209 81 L C 2.700 179.565 176.870 -0.007 0.000 1.094 81 L CA 1.654 56.512 54.840 0.031 0.000 0.763 81 L CB -0.604 41.502 42.059 0.078 0.000 0.908 81 L HN 0.384 nan 8.230 nan 0.000 0.437 82 S N -0.083 115.581 115.700 -0.060 0.000 2.383 82 S HA -0.168 4.302 4.470 0.000 0.000 0.229 82 S C 2.145 176.724 174.600 -0.034 0.000 1.030 82 S CA 1.179 59.358 58.200 -0.035 0.000 1.002 82 S CB -0.051 63.087 63.200 -0.103 0.000 0.829 82 S HN 0.366 nan 8.310 nan 0.000 0.467 83 R N 0.199 120.656 120.500 -0.072 0.000 2.075 83 R HA 0.064 4.404 4.340 0.000 0.000 0.226 83 R C 2.278 178.571 176.300 -0.012 0.000 1.114 83 R CA 1.222 57.297 56.100 -0.041 0.000 0.972 83 R CB -0.915 29.351 30.300 -0.057 0.000 0.869 83 R HN 0.342 nan 8.270 nan 0.000 0.437 84 V N 2.534 122.444 119.914 -0.006 0.000 2.282 84 V HA -0.264 3.856 4.120 0.000 0.000 0.249 84 V C 1.627 177.726 176.094 0.008 0.000 1.057 84 V CA 2.113 64.418 62.300 0.008 0.000 1.032 84 V CB -0.525 31.310 31.823 0.020 0.000 0.645 84 V HN 0.227 nan 8.190 nan 0.000 0.447 85 D N 0.295 120.701 120.400 0.009 0.000 2.218 85 D HA -0.085 4.555 4.640 0.000 0.000 0.204 85 D C 1.832 178.141 176.300 0.015 0.000 0.976 85 D CA 1.567 55.574 54.000 0.013 0.000 0.853 85 D CB -0.158 40.654 40.800 0.020 0.000 0.939 85 D HN 0.516 nan 8.370 nan 0.000 0.481 86 A N -0.628 122.200 122.820 0.014 0.000 2.345 86 A HA 0.487 4.807 4.320 0.000 0.000 0.225 86 A C 1.603 179.196 177.584 0.014 0.000 1.243 86 A CA 0.688 52.735 52.037 0.017 0.000 0.875 86 A CB -0.045 18.968 19.000 0.022 0.000 0.929 86 A HN 0.177 nan 8.150 nan 0.000 0.502 87 G N -0.580 108.226 108.800 0.011 0.000 2.147 87 G HA2 -0.293 3.667 3.960 0.000 0.000 0.244 87 G HA3 -0.293 3.667 3.960 0.000 0.000 0.244 87 G C 0.407 175.314 174.900 0.011 0.000 1.005 87 G CA 0.614 45.721 45.100 0.011 0.000 0.713 87 G HN 0.610 nan 8.290 nan 0.000 0.515 88 Q N -0.967 118.838 119.800 0.008 0.000 2.194 88 Q HA 0.437 4.777 4.340 0.000 0.000 0.214 88 Q C 0.439 176.442 176.000 0.006 0.000 0.838 88 Q CA 0.547 56.354 55.803 0.008 0.000 0.972 88 Q CB 1.046 29.787 28.738 0.005 0.000 1.131 88 Q HN 0.528 nan 8.270 nan 0.000 0.498 89 E N 0.473 120.677 120.200 0.007 0.000 2.401 89 E HA 0.221 4.571 4.350 0.000 0.000 0.280 89 E C -1.850 174.760 176.600 0.016 0.000 1.039 89 E CA -0.386 56.020 56.400 0.010 0.000 0.814 89 E CB 1.341 31.042 29.700 0.002 0.000 1.275 89 E HN -0.007 nan 8.360 nan 0.000 0.448 90 Q N 2.519 122.331 119.800 0.021 0.000 2.304 90 Q HA 0.354 4.694 4.340 0.000 0.000 0.270 90 Q C 0.097 176.118 176.000 0.034 0.000 1.035 90 Q CA -0.795 55.023 55.803 0.025 0.000 0.781 90 Q CB 1.933 30.685 28.738 0.023 0.000 1.261 90 Q HN 0.464 nan 8.270 nan 0.000 0.444 91 L N 1.624 122.875 121.223 0.046 0.000 2.189 91 L HA -0.111 4.229 4.340 0.000 0.000 0.214 91 L C 1.865 178.766 176.870 0.052 0.000 1.097 91 L CA 2.178 57.060 54.840 0.069 0.000 0.764 91 L CB -0.655 41.458 42.059 0.089 0.000 0.900 91 L HN 0.952 nan 8.230 nan 0.000 0.436 92 G N -1.741 107.081 108.800 0.037 0.000 2.880 92 G HA2 -0.098 3.862 3.960 0.000 0.000 0.209 92 G HA3 -0.098 3.862 3.960 0.000 0.000 0.209 92 G C 0.989 175.902 174.900 0.023 0.000 1.157 92 G CA -0.365 44.752 45.100 0.029 0.000 0.779 92 G HN 0.267 nan 8.290 nan 0.000 0.539 93 R N 0.744 121.258 120.500 0.024 0.000 2.522 93 R HA 0.246 4.586 4.340 0.000 0.000 0.284 93 R C 0.166 176.475 176.300 0.015 0.000 1.032 93 R CA -0.413 55.702 56.100 0.024 0.000 1.049 93 R CB 0.308 30.624 30.300 0.027 0.000 0.956 93 R HN 0.163 nan 8.270 nan 0.000 0.422 94 R N 4.867 125.377 120.500 0.017 0.000 2.407 94 R HA 0.378 4.718 4.340 0.000 0.000 0.303 94 R C -0.886 175.405 176.300 -0.015 0.000 0.981 94 R CA -0.477 55.609 56.100 -0.023 0.000 0.905 94 R CB 0.860 31.139 30.300 -0.034 0.000 1.099 94 R HN 0.594 nan 8.270 nan 0.000 0.459 95 I N 3.565 124.097 120.570 -0.063 0.000 2.465 95 I HA 0.296 4.466 4.170 0.000 0.000 0.291 95 I C -0.754 175.341 176.117 -0.036 0.000 1.014 95 I CA -0.972 60.343 61.300 0.025 0.000 1.093 95 I CB 1.966 40.008 38.000 0.070 0.000 1.267 95 I HN 0.699 nan 8.210 nan 0.000 0.431 96 H N 4.977 124.114 119.070 0.112 0.000 2.472 96 H HA 0.627 5.183 4.556 0.000 0.000 0.338 96 H C -1.136 174.262 175.328 0.115 0.000 1.133 96 H CA -0.329 55.736 56.048 0.029 0.000 1.216 96 H CB 1.508 31.254 29.762 -0.028 0.000 1.497 96 H HN 0.466 nan 8.280 nan 0.000 0.500 97 Y N -1.372 118.998 120.300 0.117 0.000 2.677 97 Y HA 0.681 5.231 4.550 0.000 0.000 0.334 97 Y C -0.541 175.392 175.900 0.055 0.000 1.154 97 Y CA -1.316 56.823 58.100 0.065 0.000 1.070 97 Y CB 1.123 39.603 38.460 0.034 0.000 1.294 97 Y HN 0.546 nan 8.280 nan 0.000 0.475 98 S N -0.257 115.571 115.700 0.214 0.000 2.621 98 S HA 0.201 4.671 4.470 0.000 0.000 0.302 98 S C 0.729 175.412 174.600 0.137 0.000 1.093 98 S CA -0.401 57.861 58.200 0.103 0.000 1.017 98 S CB 1.812 65.053 63.200 0.068 0.000 1.077 98 S HN 0.858 nan 8.310 nan 0.000 0.517 99 Q N 2.688 122.533 119.800 0.074 0.000 2.173 99 Q HA -0.204 4.136 4.340 0.000 0.000 0.208 99 Q C 1.481 177.519 176.000 0.063 0.000 0.989 99 Q CA 2.650 58.494 55.803 0.069 0.000 0.872 99 Q CB -0.499 28.260 28.738 0.035 0.000 0.909 99 Q HN 0.789 nan 8.270 nan 0.000 0.420 100 N N -0.526 118.203 118.700 0.049 0.000 2.512 100 N HA -0.109 4.631 4.740 0.000 0.000 0.183 100 N C 0.678 176.204 175.510 0.027 0.000 1.073 100 N CA 1.252 54.319 53.050 0.029 0.000 0.911 100 N CB 0.010 38.505 38.487 0.014 0.000 0.964 100 N HN 0.299 nan 8.380 nan 0.000 0.447 101 D N -0.510 119.925 120.400 0.059 0.000 2.271 101 D HA -0.012 4.628 4.640 0.000 0.000 0.206 101 D C -0.117 176.194 176.300 0.017 0.000 0.967 101 D CA 0.120 54.143 54.000 0.038 0.000 0.867 101 D CB 0.118 40.968 40.800 0.084 0.000 0.960 101 D HN 0.166 nan 8.370 nan 0.000 0.509 102 L N 1.938 123.191 121.223 0.050 0.000 2.559 102 L HA -0.009 4.331 4.340 0.000 0.000 0.274 102 L C 0.728 177.610 176.870 0.020 0.000 1.205 102 L CA 0.238 55.097 54.840 0.032 0.000 0.907 102 L CB 0.282 42.377 42.059 0.059 0.000 1.153 102 L HN -0.148 nan 8.230 nan 0.000 0.490 103 V N 0.803 120.728 119.914 0.018 0.000 3.302 103 V HA 0.554 4.674 4.120 0.000 0.000 0.304 103 V C 0.283 176.409 176.094 0.053 0.000 1.209 103 V CA -1.166 61.156 62.300 0.036 0.000 1.032 103 V CB 1.199 33.051 31.823 0.050 0.000 1.219 103 V HN 0.753 nan 8.190 nan 0.000 0.469 104 E N 0.411 120.656 120.200 0.076 0.000 2.452 104 E HA -0.016 4.334 4.350 0.000 0.000 0.261 104 E C -0.745 175.964 176.600 0.182 0.000 0.987 104 E CA 0.095 56.560 56.400 0.110 0.000 0.926 104 E CB -0.073 29.689 29.700 0.103 0.000 0.934 104 E HN 1.030 nan 8.360 nan 0.000 0.452 105 Y N 2.488 122.803 120.300 0.025 0.000 2.947 105 Y HA -0.255 4.295 4.550 0.000 0.000 0.124 105 Y C -1.413 174.498 175.900 0.018 0.000 1.908 105 Y CA 0.994 59.107 58.100 0.022 0.000 0.975 105 Y CB -1.372 37.102 38.460 0.024 0.000 1.591 105 Y HN 0.385 nan 8.280 nan 0.000 0.340 106 S N 6.273 121.797 115.700 -0.294 0.000 2.204 106 S HA 0.228 4.698 4.470 0.000 0.000 0.178 106 S C -1.277 173.162 174.600 -0.268 0.000 1.493 106 S CA -0.175 57.851 58.200 -0.291 0.000 1.266 106 S CB 1.127 64.259 63.200 -0.114 0.000 1.232 106 S HN 0.514 nan 8.310 nan 0.000 0.406 107 P HA -0.122 nan 4.420 nan 0.000 0.216 107 P C 1.474 178.713 177.300 -0.103 0.000 1.153 107 P CA 1.065 64.025 63.100 -0.235 0.000 0.858 107 P CB 0.230 31.760 31.700 -0.283 0.000 0.789 108 V N -0.718 119.137 119.914 -0.098 0.000 3.085 108 V HA -0.039 4.082 4.120 0.000 0.000 0.245 108 V C 2.410 178.574 176.094 0.117 0.000 1.114 108 V CA 2.048 64.358 62.300 0.016 0.000 1.108 108 V CB -1.207 30.613 31.823 -0.005 0.000 0.798 108 V HN 0.182 nan 8.190 nan 0.000 0.471 109 T N -2.127 112.449 114.554 0.037 0.000 2.821 109 T HA -0.178 4.172 4.350 0.000 0.000 0.267 109 T C 1.633 176.477 174.700 0.240 0.000 1.046 109 T CA 1.689 63.868 62.100 0.131 0.000 1.139 109 T CB -0.655 68.153 68.868 -0.100 0.000 0.871 109 T HN 0.632 nan 8.240 nan 0.000 0.454 110 E N 1.440 121.706 120.200 0.109 0.000 2.233 110 E HA -0.146 4.204 4.350 0.000 0.000 0.199 110 E C 1.810 178.451 176.600 0.069 0.000 1.004 110 E CA 1.066 57.519 56.400 0.088 0.000 0.819 110 E CB -0.138 29.578 29.700 0.026 0.000 0.738 110 E HN 0.590 nan 8.360 nan 0.000 0.478 111 K N -0.207 120.232 120.400 0.066 0.000 2.387 111 K HA 0.079 4.399 4.320 0.000 0.000 0.198 111 K C -0.090 176.314 176.600 -0.328 0.000 1.022 111 K CA 0.165 56.389 56.287 -0.104 0.000 1.128 111 K CB 0.437 32.856 32.500 -0.134 0.000 0.853 111 K HN 0.155 nan 8.250 nan 0.000 0.523 112 H N -0.230 118.858 119.070 0.029 0.000 2.790 112 H HA 0.193 4.749 4.556 0.000 0.000 0.232 112 H C 0.792 175.993 175.328 -0.211 0.000 1.313 112 H CA -0.190 55.838 56.048 -0.033 0.000 1.011 112 H CB 0.279 30.059 29.762 0.031 0.000 2.105 112 H HN -0.052 nan 8.280 nan 0.000 0.580 113 L N -0.164 120.982 121.223 -0.128 0.000 2.109 113 L HA -0.111 4.229 4.340 0.000 0.000 0.207 113 L C 2.334 179.086 176.870 -0.196 0.000 1.086 113 L CA 1.899 56.588 54.840 -0.253 0.000 0.760 113 L CB -0.180 41.815 42.059 -0.107 0.000 0.910 113 L HN 0.507 nan 8.230 nan 0.000 0.437 114 T N -3.278 111.218 114.554 -0.097 0.000 2.851 114 T HA -0.136 4.214 4.350 0.000 0.000 0.262 114 T C 1.422 176.136 174.700 0.023 0.000 1.043 114 T CA 1.066 63.144 62.100 -0.037 0.000 1.140 114 T CB -0.310 68.540 68.868 -0.029 0.000 0.872 114 T HN 0.430 nan 8.240 nan 0.000 0.446 115 D N 1.397 121.804 120.400 0.011 0.000 2.367 115 D HA 0.264 4.904 4.640 0.000 0.000 0.207 115 D C 1.318 177.558 176.300 -0.099 0.000 1.034 115 D CA 0.587 54.615 54.000 0.048 0.000 0.861 115 D CB -0.482 40.362 40.800 0.074 0.000 0.943 115 D HN 0.679 nan 8.370 nan 0.000 0.515 116 G N 0.485 109.164 108.800 -0.202 0.000 2.750 116 G HA2 -0.162 3.798 3.960 0.000 0.000 0.228 116 G HA3 -0.162 3.798 3.960 0.000 0.000 0.228 116 G C -0.630 174.182 174.900 -0.145 0.000 1.367 116 G CA 0.101 44.987 45.100 -0.356 0.000 0.871 116 G HN 0.303 nan 8.290 nan 0.000 0.560 117 M N 0.188 119.730 119.600 -0.098 0.000 2.520 117 M HA 0.485 4.965 4.480 0.000 0.000 0.283 117 M C 0.528 176.773 176.300 -0.090 0.000 1.237 117 M CA -0.330 54.900 55.300 -0.117 0.000 0.885 117 M CB 2.685 35.221 32.600 -0.106 0.000 1.727 117 M HN 1.108 nan 8.290 nan 0.000 0.468 118 T N -1.379 113.123 114.554 -0.086 0.000 2.849 118 T HA 0.341 4.691 4.350 0.000 0.000 0.284 118 T C 1.046 175.722 174.700 -0.040 0.000 1.004 118 T CA -0.898 61.175 62.100 -0.044 0.000 1.021 118 T CB 0.972 69.829 68.868 -0.018 0.000 1.013 118 T HN 0.406 nan 8.240 nan 0.000 0.527 119 V N 1.169 121.075 119.914 -0.014 0.000 2.332 119 V HA -0.160 3.960 4.120 0.000 0.000 0.248 119 V C 3.003 179.087 176.094 -0.017 0.000 1.055 119 V CA 2.144 64.433 62.300 -0.019 0.000 1.038 119 V CB -1.034 30.795 31.823 0.010 0.000 0.651 119 V HN 0.923 nan 8.190 nan 0.000 0.450 120 R N 0.164 120.697 120.500 0.055 0.000 2.094 120 R HA -0.238 4.102 4.340 0.000 0.000 0.239 120 R C 2.304 178.622 176.300 0.030 0.000 1.137 120 R CA 2.301 58.496 56.100 0.159 0.000 0.943 120 R CB -0.266 30.142 30.300 0.178 0.000 0.850 120 R HN 0.618 nan 8.270 nan 0.000 0.433 121 E N -0.084 120.097 120.200 -0.031 0.000 2.204 121 E HA -0.173 4.177 4.350 0.000 0.000 0.194 121 E C 1.838 178.329 176.600 -0.181 0.000 0.989 121 E CA 0.656 56.998 56.400 -0.097 0.000 0.824 121 E CB 0.077 29.701 29.700 -0.128 0.000 0.756 121 E HN 0.191 nan 8.360 nan 0.000 0.477 122 L N 0.106 121.215 121.223 -0.189 0.000 2.095 122 L HA -0.104 4.236 4.340 0.000 0.000 0.204 122 L C 2.254 178.927 176.870 -0.329 0.000 1.080 122 L CA 1.178 55.885 54.840 -0.221 0.000 0.759 122 L CB -0.780 41.176 42.059 -0.171 0.000 0.914 122 L HN 0.253 nan 8.230 nan 0.000 0.439 123 c N -1.605 116.724 118.600 -0.452 0.000 2.440 123 c HA -0.127 4.444 4.570 0.000 0.000 0.278 123 c C 3.281 176.740 174.090 -1.052 0.000 1.295 123 c CA 1.217 57.075 56.329 -0.785 0.000 1.738 123 c CB -0.612 41.234 42.510 -1.105 0.000 1.987 123 c HN 0.632 nan 8.230 nan 0.000 0.492 124 S N 0.468 115.595 115.700 -0.954 0.000 2.368 124 S HA -0.113 4.357 4.470 0.000 0.000 0.225 124 S C 2.012 176.389 174.600 -0.372 0.000 1.030 124 S CA 1.706 59.489 58.200 -0.696 0.000 0.999 124 S CB -0.276 62.791 63.200 -0.222 0.000 0.844 124 S HN 0.627 nan 8.310 nan 0.000 0.459 125 A N 1.078 123.721 122.820 -0.295 0.000 1.930 125 A HA 0.309 4.629 4.320 0.000 0.000 0.217 125 A C 2.425 179.885 177.584 -0.208 0.000 1.175 125 A CA 1.680 53.595 52.037 -0.205 0.000 0.627 125 A CB -1.228 17.664 19.000 -0.180 0.000 0.815 125 A HN 0.742 nan 8.150 nan 0.000 0.443 126 A N -0.073 122.587 122.820 -0.267 0.000 1.855 126 A HA 0.000 4.320 4.320 0.000 0.000 0.215 126 A C 2.133 179.585 177.584 -0.219 0.000 1.191 126 A CA 1.475 53.368 52.037 -0.240 0.000 0.613 126 A CB -0.501 18.327 19.000 -0.286 0.000 0.829 126 A HN 0.457 nan 8.150 nan 0.000 0.442 127 I N -1.298 119.112 120.570 -0.267 0.000 2.277 127 I HA -0.145 4.025 4.170 0.000 0.000 0.243 127 I C 2.542 178.600 176.117 -0.099 0.000 1.094 127 I CA 1.589 62.782 61.300 -0.178 0.000 1.393 127 I CB -0.384 37.513 38.000 -0.172 0.000 1.078 127 I HN 0.237 nan 8.210 nan 0.000 0.417 128 T N 0.212 114.700 114.554 -0.110 0.000 2.896 128 T HA 0.040 4.390 4.350 0.000 0.000 0.263 128 T C 1.551 176.240 174.700 -0.019 0.000 1.050 128 T CA 1.027 63.102 62.100 -0.042 0.000 1.140 128 T CB 0.144 68.991 68.868 -0.034 0.000 0.877 128 T HN 0.101 nan 8.240 nan 0.000 0.457 129 M N 0.025 119.605 119.600 -0.033 0.000 2.306 129 M HA 0.356 4.836 4.480 0.000 0.000 0.292 129 M C 1.079 177.434 176.300 0.091 0.000 1.018 129 M CA 0.138 55.449 55.300 0.019 0.000 1.007 129 M CB 0.053 32.635 32.600 -0.030 0.000 1.510 129 M HN 0.137 nan 8.290 nan 0.000 0.537 130 S N 2.309 118.034 115.700 0.041 0.000 3.521 130 S HA -0.144 4.326 4.470 0.000 0.000 0.328 130 S C 0.191 174.872 174.600 0.135 0.000 1.165 130 S CA 0.581 58.837 58.200 0.094 0.000 0.941 130 S CB -1.261 62.037 63.200 0.163 0.000 0.951 130 S HN 0.668 nan 8.310 nan 0.000 0.539 131 D N 0.876 121.242 120.400 -0.057 0.000 2.472 131 D HA 0.038 4.679 4.640 0.000 0.000 0.248 131 D C 1.295 177.543 176.300 -0.086 0.000 1.174 131 D CA 0.137 54.020 54.000 -0.194 0.000 0.883 131 D CB 0.327 40.998 40.800 -0.215 0.000 1.149 131 D HN 0.412 nan 8.370 nan 0.000 0.488 132 N N 2.371 121.049 118.700 -0.037 0.000 2.173 132 N HA -0.104 4.636 4.740 0.000 0.000 0.184 132 N C 1.574 177.096 175.510 0.020 0.000 1.025 132 N CA 0.966 54.052 53.050 0.061 0.000 0.852 132 N CB -0.220 38.349 38.487 0.137 0.000 0.998 132 N HN 0.443 nan 8.380 nan 0.000 0.427 133 T N 1.543 116.068 114.554 -0.049 0.000 2.746 133 T HA -0.075 4.275 4.350 0.000 0.000 0.267 133 T C 2.002 176.618 174.700 -0.140 0.000 1.039 133 T CA 1.317 63.361 62.100 -0.093 0.000 1.142 133 T CB -0.334 68.436 68.868 -0.162 0.000 0.866 133 T HN 0.317 nan 8.240 nan 0.000 0.444 134 A N 1.529 124.249 122.820 -0.168 0.000 1.917 134 A HA -0.000 4.320 4.320 0.000 0.000 0.219 134 A C 2.635 180.150 177.584 -0.115 0.000 1.182 134 A CA 2.097 54.026 52.037 -0.180 0.000 0.633 134 A CB -1.141 17.746 19.000 -0.189 0.000 0.819 134 A HN 0.535 nan 8.150 nan 0.000 0.448 135 A N -0.121 122.663 122.820 -0.061 0.000 1.898 135 A HA -0.164 4.156 4.320 0.000 0.000 0.216 135 A C 1.951 179.598 177.584 0.105 0.000 1.181 135 A CA 1.731 53.765 52.037 -0.005 0.000 0.620 135 A CB -0.623 18.401 19.000 0.040 0.000 0.819 135 A HN 0.543 nan 8.150 nan 0.000 0.442 136 N N 0.237 119.037 118.700 0.166 0.000 2.025 136 N HA -0.147 4.593 4.740 0.000 0.000 0.194 136 N C 1.506 177.171 175.510 0.257 0.000 1.044 136 N CA 1.333 54.576 53.050 0.323 0.000 0.851 136 N CB -0.638 38.025 38.487 0.292 0.000 1.036 136 N HN 0.256 nan 8.380 nan 0.000 0.422 137 L N 1.121 122.390 121.223 0.076 0.000 2.051 137 L HA -0.145 4.195 4.340 0.000 0.000 0.214 137 L C 2.220 179.119 176.870 0.048 0.000 1.076 137 L CA 1.288 56.141 54.840 0.022 0.000 0.758 137 L CB -1.246 40.743 42.059 -0.117 0.000 0.890 137 L HN 0.221 nan 8.230 nan 0.000 0.433 138 L N -1.967 119.265 121.223 0.014 0.000 2.156 138 L HA -0.191 4.149 4.340 0.000 0.000 0.208 138 L C 2.453 179.332 176.870 0.015 0.000 1.095 138 L CA 0.532 55.367 54.840 -0.008 0.000 0.770 138 L CB -0.336 41.686 42.059 -0.062 0.000 0.914 138 L HN 0.219 nan 8.230 nan 0.000 0.439 139 L N -0.830 120.417 121.223 0.040 0.000 2.017 139 L HA -0.217 4.123 4.340 0.000 0.000 0.208 139 L C 2.634 179.537 176.870 0.055 0.000 1.073 139 L CA 1.569 56.373 54.840 -0.059 0.000 0.745 139 L CB -0.802 41.054 42.059 -0.339 0.000 0.894 139 L HN 0.238 nan 8.230 nan 0.000 0.432 140 T N -1.374 113.341 114.554 0.269 0.000 2.665 140 T HA -0.259 4.091 4.350 0.000 0.000 0.268 140 T C 1.861 176.639 174.700 0.129 0.000 1.035 140 T CA 2.017 64.282 62.100 0.273 0.000 1.151 140 T CB -0.441 68.564 68.868 0.229 0.000 0.862 140 T HN 0.329 nan 8.240 nan 0.000 0.438 141 T N 2.152 116.754 114.554 0.080 0.000 2.684 141 T HA -0.176 4.174 4.350 0.000 0.000 0.267 141 T C 1.744 176.459 174.700 0.024 0.000 1.032 141 T CA 1.786 63.909 62.100 0.039 0.000 1.155 141 T CB -0.467 68.408 68.868 0.012 0.000 0.857 141 T HN 0.732 nan 8.240 nan 0.000 0.457 142 I N -3.184 117.393 120.570 0.012 0.000 4.082 142 I HA 0.571 4.741 4.170 0.000 0.000 0.337 142 I C 1.189 177.310 176.117 0.007 0.000 1.352 142 I CA 0.197 61.491 61.300 -0.010 0.000 1.097 142 I CB 0.499 38.468 38.000 -0.051 0.000 1.048 142 I HN 0.253 nan 8.210 nan 0.000 0.393 143 G N 0.918 109.741 108.800 0.038 0.000 2.135 143 G HA2 0.171 4.131 3.960 0.000 0.000 0.183 143 G HA3 0.171 4.131 3.960 0.000 0.000 0.183 143 G C 0.614 175.542 174.900 0.047 0.000 1.004 143 G CA -0.221 44.916 45.100 0.061 0.000 0.677 143 G HN 1.521 nan 8.290 nan 0.000 0.512 144 G N -1.158 107.621 108.800 -0.035 0.000 2.757 144 G HA2 0.181 4.141 3.960 0.000 0.000 0.638 144 G HA3 0.181 4.141 3.960 0.000 0.000 0.638 144 G C -0.903 173.785 174.900 -0.353 0.000 1.344 144 G CA 0.171 45.099 45.100 -0.287 0.000 0.855 144 G HN 0.555 nan 8.290 nan 0.000 0.537 145 P HA -0.141 nan 4.420 nan 0.000 0.216 145 P C 1.889 179.081 177.300 -0.180 0.000 1.154 145 P CA 2.357 65.220 63.100 -0.395 0.000 0.865 145 P CB -0.093 31.327 31.700 -0.467 0.000 0.789 146 K N -0.614 119.716 120.400 -0.116 0.000 2.152 146 K HA -0.151 4.169 4.320 0.000 0.000 0.206 146 K C 1.741 178.329 176.600 -0.021 0.000 1.048 146 K CA 1.074 57.332 56.287 -0.048 0.000 0.933 146 K CB -0.516 31.973 32.500 -0.017 0.000 0.721 146 K HN 0.203 nan 8.250 nan 0.000 0.447 147 E N 1.370 121.556 120.200 -0.024 0.000 2.122 147 E HA 0.003 4.353 4.350 0.000 0.000 0.190 147 E C 2.095 178.733 176.600 0.062 0.000 0.977 147 E CA 0.269 56.680 56.400 0.018 0.000 0.820 147 E CB -0.193 29.512 29.700 0.008 0.000 0.770 147 E HN 0.250 nan 8.360 nan 0.000 0.462 148 L N 1.173 122.413 121.223 0.029 0.000 2.013 148 L HA -0.212 4.128 4.340 0.000 0.000 0.212 148 L C 2.157 179.118 176.870 0.152 0.000 1.073 148 L CA 1.619 56.524 54.840 0.108 0.000 0.753 148 L CB -0.458 41.633 42.059 0.054 0.000 0.890 148 L HN 0.167 nan 8.230 nan 0.000 0.432 149 T N -0.194 114.399 114.554 0.065 0.000 2.788 149 T HA -0.151 4.199 4.350 0.000 0.000 0.268 149 T C 1.848 176.607 174.700 0.099 0.000 1.044 149 T CA 1.195 63.333 62.100 0.063 0.000 1.139 149 T CB -0.236 68.641 68.868 0.015 0.000 0.867 149 T HN 0.537 nan 8.240 nan 0.000 0.454 150 A N 1.199 124.075 122.820 0.093 0.000 1.898 150 A HA -0.010 4.310 4.320 0.000 0.000 0.216 150 A C 1.993 179.679 177.584 0.169 0.000 1.181 150 A CA 1.301 53.399 52.037 0.101 0.000 0.620 150 A CB -0.944 18.099 19.000 0.071 0.000 0.819 150 A HN 0.489 nan 8.150 nan 0.000 0.442 151 F N 0.460 120.438 119.950 0.046 0.000 2.095 151 F HA -0.172 4.355 4.527 0.000 0.000 0.298 151 F C 1.757 177.587 175.800 0.049 0.000 1.104 151 F CA 1.455 59.482 58.000 0.045 0.000 1.232 151 F CB -0.372 38.647 39.000 0.032 0.000 0.987 151 F HN 0.132 nan 8.300 nan 0.000 0.475 152 L N 0.396 121.520 121.223 -0.165 0.000 2.012 152 L HA -0.259 4.081 4.340 0.000 0.000 0.210 152 L C 2.720 179.460 176.870 -0.217 0.000 1.073 152 L CA 2.025 56.709 54.840 -0.260 0.000 0.748 152 L CB -1.845 40.184 42.059 -0.050 0.000 0.891 152 L HN 0.348 nan 8.230 nan 0.000 0.431 153 H N -0.071 118.913 119.070 -0.143 0.000 2.353 153 H HA -0.106 4.450 4.556 0.000 0.000 0.300 153 H C 1.691 176.955 175.328 -0.107 0.000 1.090 153 H CA 1.507 57.504 56.048 -0.085 0.000 1.327 153 H CB 0.295 30.091 29.762 0.057 0.000 1.383 153 H HN 0.357 nan 8.280 nan 0.000 0.508 154 N N 0.849 119.575 118.700 0.042 0.000 2.520 154 N HA -0.108 4.632 4.740 0.000 0.000 0.185 154 N C 1.683 177.127 175.510 -0.110 0.000 1.068 154 N CA 1.152 54.209 53.050 0.012 0.000 0.911 154 N CB -0.172 38.343 38.487 0.048 0.000 0.961 154 N HN 0.616 nan 8.380 nan 0.000 0.446 155 M N -3.679 115.773 119.600 -0.247 0.000 2.356 155 M HA 0.455 4.935 4.480 0.000 0.000 0.262 155 M C 0.878 177.016 176.300 -0.269 0.000 1.097 155 M CA 0.134 55.282 55.300 -0.253 0.000 0.991 155 M CB 0.832 33.224 32.600 -0.348 0.000 1.450 155 M HN -0.074 nan 8.290 nan 0.000 0.495 156 G N 0.572 109.140 108.800 -0.386 0.000 2.163 156 G HA2 -0.216 3.744 3.960 0.000 0.000 0.213 156 G HA3 -0.216 3.744 3.960 0.000 0.000 0.213 156 G C -0.579 173.898 174.900 -0.706 0.000 0.991 156 G CA 0.041 44.817 45.100 -0.540 0.000 0.653 156 G HN 0.552 nan 8.290 nan 0.000 0.518 157 D N 0.428 120.479 120.400 -0.582 0.000 2.456 157 D HA 0.464 5.104 4.640 0.000 0.000 0.219 157 D C 0.804 176.842 176.300 -0.436 0.000 1.126 157 D CA -0.509 53.244 54.000 -0.412 0.000 0.890 157 D CB -0.112 40.557 40.800 -0.219 0.000 1.025 157 D HN 0.508 nan 8.370 nan 0.000 0.511 158 H N 1.586 120.547 119.070 -0.182 0.000 2.537 158 H HA 0.205 4.761 4.556 0.000 0.000 0.295 158 H C 1.153 176.468 175.328 -0.022 0.000 1.054 158 H CA -0.289 55.666 56.048 -0.154 0.000 1.156 158 H CB 0.946 30.581 29.762 -0.211 0.000 1.468 158 H HN 0.174 nan 8.280 nan 0.000 0.551 159 V N -0.952 118.986 119.914 0.040 0.000 3.029 159 V HA -0.005 4.115 4.120 0.000 0.000 0.230 159 V C 0.978 177.086 176.094 0.023 0.000 1.254 159 V CA 0.453 62.773 62.300 0.034 0.000 1.276 159 V CB 0.665 32.496 31.823 0.014 0.000 1.080 159 V HN 0.222 nan 8.190 nan 0.000 0.495 160 T N 4.229 118.790 114.554 0.011 0.000 2.930 160 T HA 0.433 4.783 4.350 0.000 0.000 0.306 160 T C -0.122 174.591 174.700 0.021 0.000 1.045 160 T CA 0.135 62.244 62.100 0.014 0.000 1.134 160 T CB 0.108 68.989 68.868 0.022 0.000 0.961 160 T HN 0.634 nan 8.240 nan 0.000 0.545 161 R N 1.546 122.048 120.500 0.003 0.000 2.522 161 R HA 0.640 4.980 4.340 0.000 0.000 0.273 161 R C -2.000 174.266 176.300 -0.057 0.000 1.133 161 R CA -1.041 55.052 56.100 -0.011 0.000 0.969 161 R CB 0.770 31.065 30.300 -0.008 0.000 1.235 161 R HN 0.436 nan 8.270 nan 0.000 0.433 162 L N 2.223 123.394 121.223 -0.088 0.000 2.317 162 L HA 0.490 4.830 4.340 0.000 0.000 0.281 162 L C -0.426 176.335 176.870 -0.182 0.000 1.024 162 L CA 0.147 54.873 54.840 -0.190 0.000 0.810 162 L CB 1.701 43.590 42.059 -0.284 0.000 1.240 162 L HN 0.838 nan 8.230 nan 0.000 0.427 163 D N 2.759 123.046 120.400 -0.189 0.000 2.403 163 D HA 0.178 4.818 4.640 0.000 0.000 0.280 163 D C 0.293 176.524 176.300 -0.115 0.000 1.091 163 D CA 0.187 54.113 54.000 -0.124 0.000 0.884 163 D CB 1.026 41.783 40.800 -0.071 0.000 1.427 163 D HN 0.457 nan 8.370 nan 0.000 0.504 164 R N -0.481 119.932 120.500 -0.144 0.000 2.960 164 R HA 0.497 4.837 4.340 0.000 0.000 0.249 164 R C -0.869 175.352 176.300 -0.132 0.000 1.192 164 R CA -0.777 55.308 56.100 -0.025 0.000 1.035 164 R CB 1.330 31.654 30.300 0.040 0.000 1.234 164 R HN -0.138 nan 8.270 nan 0.000 0.493 165 W N 0.173 121.428 121.300 -0.076 0.000 2.568 165 W HA 0.343 5.003 4.660 0.000 0.000 0.396 165 W C 0.192 176.695 176.519 -0.027 0.000 1.554 165 W CA -0.524 56.789 57.345 -0.053 0.000 1.605 165 W CB 0.308 29.759 29.460 -0.015 0.000 1.543 165 W HN 0.134 nan 8.180 nan 0.000 0.692 166 E N 1.212 121.587 120.200 0.292 0.000 2.354 166 E HA 0.117 4.467 4.350 0.000 0.000 0.269 166 E C -1.710 174.992 176.600 0.169 0.000 1.036 166 E CA -1.287 55.239 56.400 0.210 0.000 0.876 166 E CB 1.010 30.848 29.700 0.230 0.000 1.009 166 E HN 0.043 nan 8.360 nan 0.000 0.416 167 P HA 0.028 nan 4.420 nan 0.000 0.261 167 P C 0.611 177.964 177.300 0.088 0.000 1.268 167 P CA 0.241 63.408 63.100 0.112 0.000 0.833 167 P CB 0.403 32.159 31.700 0.093 0.000 1.231 168 E N 0.922 121.172 120.200 0.084 0.000 2.409 168 E HA -0.098 4.252 4.350 0.000 0.000 0.198 168 E C 1.376 177.999 176.600 0.038 0.000 1.024 168 E CA 0.825 57.261 56.400 0.060 0.000 0.861 168 E CB -0.820 28.916 29.700 0.061 0.000 0.788 168 E HN 0.312 nan 8.360 nan 0.000 0.521 169 L N -1.329 119.909 121.223 0.025 0.000 2.551 169 L HA 0.286 4.626 4.340 0.000 0.000 0.228 169 L C 1.607 178.473 176.870 -0.006 0.000 1.153 169 L CA 1.298 56.118 54.840 -0.033 0.000 0.851 169 L CB -0.531 41.440 42.059 -0.148 0.000 0.959 169 L HN -0.001 nan 8.230 nan 0.000 0.451 170 G N -0.329 108.490 108.800 0.031 0.000 3.959 170 G HA2 0.148 4.108 3.960 0.000 0.000 0.298 170 G HA3 0.148 4.108 3.960 0.000 0.000 0.298 170 G C 0.891 175.812 174.900 0.036 0.000 1.211 170 G CA 0.048 45.174 45.100 0.044 0.000 1.001 170 G HN 0.469 nan 8.290 nan 0.000 0.561 171 E N 0.696 120.910 120.200 0.023 0.000 2.190 171 E HA 0.271 4.621 4.350 0.000 0.000 0.191 171 E C 1.723 178.334 176.600 0.018 0.000 0.978 171 E CA 0.692 57.104 56.400 0.021 0.000 0.839 171 E CB -0.044 29.665 29.700 0.016 0.000 0.787 171 E HN 0.466 nan 8.360 nan 0.000 0.473 172 A N 0.658 123.485 122.820 0.012 0.000 2.791 172 A HA -0.203 4.117 4.320 0.000 0.000 0.292 172 A C 0.162 177.748 177.584 0.003 0.000 1.487 172 A CA 0.642 52.686 52.037 0.011 0.000 0.760 172 A CB -2.713 16.305 19.000 0.031 0.000 1.031 172 A HN 0.394 nan 8.150 nan 0.000 0.503 173 I N 0.566 121.134 120.570 -0.003 0.000 2.752 173 I HA 0.110 4.280 4.170 0.000 0.000 0.289 173 I C -1.558 174.549 176.117 -0.018 0.000 1.197 173 I CA -1.240 60.055 61.300 -0.007 0.000 1.432 173 I CB 0.326 38.321 38.000 -0.008 0.000 1.359 173 I HN 0.186 nan 8.210 nan 0.000 0.571 174 P HA 0.003 nan 4.420 nan 0.000 0.262 174 P C 0.041 177.318 177.300 -0.038 0.000 1.182 174 P CA 0.425 63.507 63.100 -0.029 0.000 0.761 174 P CB 0.310 31.997 31.700 -0.021 0.000 0.795 175 N N -0.650 118.016 118.700 -0.057 0.000 2.967 175 N HA -0.183 4.557 4.740 0.000 0.000 0.218 175 N C 0.052 175.530 175.510 -0.053 0.000 0.870 175 N CA 1.172 54.186 53.050 -0.059 0.000 1.030 175 N CB -1.502 36.958 38.487 -0.045 0.000 1.027 175 N HN 0.521 nan 8.380 nan 0.000 0.603 176 D N 1.835 122.207 120.400 -0.046 0.000 2.371 176 D HA 0.095 4.735 4.640 0.000 0.000 0.256 176 D C 0.890 177.160 176.300 -0.050 0.000 1.193 176 D CA 0.466 54.442 54.000 -0.040 0.000 0.881 176 D CB 0.502 41.285 40.800 -0.029 0.000 1.143 176 D HN 0.208 nan 8.370 nan 0.000 0.473 177 E N 2.614 122.785 120.200 -0.047 0.000 2.489 177 E HA 0.026 4.376 4.350 0.000 0.000 0.193 177 E C 0.246 176.818 176.600 -0.048 0.000 1.057 177 E CA -0.071 56.297 56.400 -0.053 0.000 0.866 177 E CB 0.459 30.131 29.700 -0.046 0.000 0.916 177 E HN 0.309 nan 8.360 nan 0.000 0.500 178 R N 1.867 122.341 120.500 -0.043 0.000 2.570 178 R HA -0.027 4.313 4.340 0.000 0.000 0.277 178 R C -0.239 176.026 176.300 -0.059 0.000 1.039 178 R CA 0.244 56.316 56.100 -0.046 0.000 1.065 178 R CB 0.232 30.509 30.300 -0.038 0.000 0.964 178 R HN 0.049 nan 8.270 nan 0.000 0.428 179 D N 0.079 120.433 120.400 -0.077 0.000 2.800 179 D HA -0.147 4.493 4.640 0.000 0.000 0.232 179 D C -0.220 176.036 176.300 -0.073 0.000 1.137 179 D CA 1.740 55.681 54.000 -0.098 0.000 0.718 179 D CB -1.262 39.474 40.800 -0.108 0.000 1.084 179 D HN 0.741 nan 8.370 nan 0.000 0.432 180 T N -3.928 110.587 114.554 -0.066 0.000 2.930 180 T HA 0.744 5.094 4.350 0.000 0.000 0.290 180 T C 0.051 174.713 174.700 -0.063 0.000 1.052 180 T CA -0.435 61.620 62.100 -0.075 0.000 1.017 180 T CB 3.451 72.272 68.868 -0.078 0.000 1.137 180 T HN 0.031 nan 8.240 nan 0.000 0.511 181 T N 0.256 114.756 114.554 -0.091 0.000 2.804 181 T HA 0.690 5.040 4.350 0.000 0.000 0.290 181 T C -1.267 173.420 174.700 -0.022 0.000 1.099 181 T CA -0.920 61.153 62.100 -0.045 0.000 1.011 181 T CB 1.429 70.290 68.868 -0.012 0.000 1.291 181 T HN 0.742 nan 8.240 nan 0.000 0.523 182 M N 1.852 121.476 119.600 0.039 0.000 2.508 182 M HA 0.384 4.864 4.480 0.000 0.000 0.327 182 M C -1.833 174.559 176.300 0.153 0.000 1.160 182 M CA -2.186 53.180 55.300 0.110 0.000 0.980 182 M CB 2.250 34.894 32.600 0.073 0.000 1.693 182 M HN 0.361 nan 8.290 nan 0.000 0.452 183 P HA -0.156 nan 4.420 nan 0.000 0.216 183 P C 0.988 178.350 177.300 0.104 0.000 1.153 183 P CA 1.658 64.878 63.100 0.199 0.000 0.858 183 P CB 0.012 31.804 31.700 0.154 0.000 0.789 184 A N -0.284 122.583 122.820 0.079 0.000 1.933 184 A HA -0.128 4.192 4.320 0.000 0.000 0.218 184 A C 2.293 179.896 177.584 0.032 0.000 1.175 184 A CA 2.182 54.244 52.037 0.042 0.000 0.628 184 A CB -1.549 17.472 19.000 0.035 0.000 0.814 184 A HN 0.208 nan 8.150 nan 0.000 0.444 185 A N -0.921 121.923 122.820 0.039 0.000 1.854 185 A HA -0.039 4.281 4.320 0.000 0.000 0.214 185 A C 2.164 179.766 177.584 0.029 0.000 1.192 185 A CA 2.182 54.230 52.037 0.018 0.000 0.611 185 A CB -0.576 18.431 19.000 0.012 0.000 0.832 185 A HN 0.578 nan 8.150 nan 0.000 0.442 186 M N 0.709 120.353 119.600 0.072 0.000 2.108 186 M HA -0.159 4.322 4.480 0.000 0.000 0.257 186 M C 2.008 178.345 176.300 0.063 0.000 1.071 186 M CA 1.958 57.316 55.300 0.098 0.000 1.093 186 M CB -0.742 31.980 32.600 0.203 0.000 1.345 186 M HN 0.385 nan 8.290 nan 0.000 0.403 187 A N -1.671 121.175 122.820 0.044 0.000 1.872 187 A HA -0.077 4.243 4.320 0.000 0.000 0.214 187 A C 2.209 179.797 177.584 0.007 0.000 1.187 187 A CA 1.993 54.038 52.037 0.014 0.000 0.614 187 A CB -1.286 17.707 19.000 -0.011 0.000 0.826 187 A HN 0.542 nan 8.150 nan 0.000 0.442 188 T N -0.197 114.357 114.554 0.001 0.000 2.759 188 T HA -0.113 4.237 4.350 0.000 0.000 0.269 188 T C 1.974 176.664 174.700 -0.016 0.000 1.042 188 T CA 1.997 64.089 62.100 -0.012 0.000 1.140 188 T CB -0.383 68.472 68.868 -0.023 0.000 0.864 188 T HN 0.537 nan 8.240 nan 0.000 0.455 189 T N 1.978 116.525 114.554 -0.012 0.000 2.770 189 T HA 0.043 4.394 4.350 0.000 0.000 0.263 189 T C 1.875 176.582 174.700 0.012 0.000 1.039 189 T CA 0.648 62.737 62.100 -0.018 0.000 1.142 189 T CB -0.431 68.424 68.868 -0.020 0.000 0.868 189 T HN 0.135 nan 8.240 nan 0.000 0.435 190 L N 1.633 122.875 121.223 0.033 0.000 2.081 190 L HA -0.062 4.278 4.340 0.000 0.000 0.212 190 L C 2.437 179.331 176.870 0.041 0.000 1.080 190 L CA 1.794 56.663 54.840 0.048 0.000 0.754 190 L CB -0.478 41.611 42.059 0.050 0.000 0.893 190 L HN 0.099 nan 8.230 nan 0.000 0.433 191 R N -0.539 119.977 120.500 0.026 0.000 2.075 191 R HA -0.161 4.179 4.340 0.000 0.000 0.232 191 R C 2.302 178.612 176.300 0.016 0.000 1.126 191 R CA 1.598 57.711 56.100 0.022 0.000 0.963 191 R CB -0.138 30.169 30.300 0.011 0.000 0.858 191 R HN 0.349 nan 8.270 nan 0.000 0.435 192 K N 0.046 120.449 120.400 0.004 0.000 2.097 192 K HA -0.119 4.201 4.320 0.000 0.000 0.206 192 K C 1.964 178.575 176.600 0.018 0.000 1.049 192 K CA 0.917 57.203 56.287 -0.003 0.000 0.933 192 K CB -0.053 32.429 32.500 -0.030 0.000 0.717 192 K HN 0.095 nan 8.250 nan 0.000 0.442 193 L N 0.798 122.043 121.223 0.036 0.000 2.056 193 L HA -0.116 4.224 4.340 0.000 0.000 0.207 193 L C 1.960 178.866 176.870 0.061 0.000 1.078 193 L CA 1.617 56.499 54.840 0.070 0.000 0.749 193 L CB -0.513 41.605 42.059 0.099 0.000 0.901 193 L HN 0.178 nan 8.230 nan 0.000 0.433 194 L N -2.541 118.713 121.223 0.052 0.000 2.446 194 L HA -0.030 4.310 4.340 0.000 0.000 0.219 194 L C 1.745 178.630 176.870 0.026 0.000 1.116 194 L CA 0.736 55.604 54.840 0.047 0.000 0.844 194 L CB -0.161 41.934 42.059 0.060 0.000 0.970 194 L HN 0.238 nan 8.230 nan 0.000 0.457 195 T N -1.667 112.899 114.554 0.021 0.000 3.010 195 T HA 0.202 4.552 4.350 0.000 0.000 0.253 195 T C 0.820 175.523 174.700 0.005 0.000 0.939 195 T CA 0.305 62.410 62.100 0.009 0.000 0.910 195 T CB 0.548 69.421 68.868 0.009 0.000 1.226 195 T HN 0.324 nan 8.240 nan 0.000 0.508 196 G N 0.448 109.254 108.800 0.009 0.000 2.535 196 G HA2 0.369 4.329 3.960 0.000 0.000 0.282 196 G HA3 0.369 4.329 3.960 0.000 0.000 0.282 196 G C 0.158 175.063 174.900 0.009 0.000 1.350 196 G CA -0.176 44.927 45.100 0.005 0.000 1.039 196 G HN 0.165 nan 8.290 nan 0.000 0.509 197 E N -1.078 119.127 120.200 0.008 0.000 2.465 197 E HA 0.100 4.450 4.350 0.000 0.000 0.191 197 E C 2.063 178.677 176.600 0.022 0.000 1.053 197 E CA -0.304 56.103 56.400 0.011 0.000 0.869 197 E CB 0.065 29.769 29.700 0.007 0.000 0.977 197 E HN 0.294 nan 8.360 nan 0.000 0.483 198 L N -0.131 121.110 121.223 0.029 0.000 2.017 198 L HA 0.003 4.344 4.340 0.000 0.000 0.208 198 L C 0.165 177.081 176.870 0.077 0.000 1.073 198 L CA 1.409 56.281 54.840 0.053 0.000 0.745 198 L CB -0.077 42.014 42.059 0.053 0.000 0.894 198 L HN 0.097 nan 8.230 nan 0.000 0.432 199 L N -1.228 120.035 121.223 0.066 0.000 2.334 199 L HA 0.351 4.691 4.340 0.000 0.000 0.270 199 L C 0.627 177.515 176.870 0.030 0.000 1.018 199 L CA -0.388 54.487 54.840 0.057 0.000 0.811 199 L CB 0.918 43.013 42.059 0.060 0.000 1.271 199 L HN 0.200 nan 8.230 nan 0.000 0.443 200 T N -0.949 113.617 114.554 0.019 0.000 2.855 200 T HA 0.208 4.559 4.350 0.000 0.000 0.314 200 T C 1.493 176.189 174.700 -0.007 0.000 1.077 200 T CA -0.251 61.852 62.100 0.005 0.000 1.095 200 T CB 0.277 69.145 68.868 -0.000 0.000 0.987 200 T HN 0.474 nan 8.240 nan 0.000 0.546 201 L N 0.845 122.060 121.223 -0.013 0.000 2.083 201 L HA 0.153 4.493 4.340 0.000 0.000 0.209 201 L C 2.784 179.631 176.870 -0.038 0.000 1.083 201 L CA 1.745 56.571 54.840 -0.023 0.000 0.752 201 L CB -1.850 40.194 42.059 -0.025 0.000 0.899 201 L HN 0.782 nan 8.230 nan 0.000 0.433 202 A N -0.322 122.474 122.820 -0.040 0.000 1.940 202 A HA -0.160 4.160 4.320 0.000 0.000 0.219 202 A C 2.476 180.010 177.584 -0.083 0.000 1.176 202 A CA 2.074 54.074 52.037 -0.060 0.000 0.631 202 A CB -0.917 18.052 19.000 -0.051 0.000 0.814 202 A HN 0.549 nan 8.150 nan 0.000 0.446 203 S N -0.844 114.821 115.700 -0.058 0.000 2.377 203 S HA -0.063 4.407 4.470 0.000 0.000 0.223 203 S C 2.062 176.629 174.600 -0.055 0.000 1.030 203 S CA 0.828 58.992 58.200 -0.061 0.000 0.970 203 S CB -0.244 62.948 63.200 -0.014 0.000 0.830 203 S HN 0.608 nan 8.310 nan 0.000 0.473 204 R N 0.987 121.471 120.500 -0.028 0.000 2.091 204 R HA -0.143 4.197 4.340 0.000 0.000 0.238 204 R C 2.493 178.769 176.300 -0.039 0.000 1.136 204 R CA 1.496 57.588 56.100 -0.013 0.000 0.959 204 R CB -0.389 29.908 30.300 -0.006 0.000 0.856 204 R HN 0.281 nan 8.270 nan 0.000 0.437 205 Q N 1.047 120.805 119.800 -0.070 0.000 2.084 205 Q HA -0.213 4.127 4.340 0.000 0.000 0.202 205 Q C 2.060 177.963 176.000 -0.160 0.000 0.978 205 Q CA 1.788 57.537 55.803 -0.090 0.000 0.844 205 Q CB -0.143 28.541 28.738 -0.091 0.000 0.898 205 Q HN 0.165 nan 8.270 nan 0.000 0.426 206 Q N -0.511 119.134 119.800 -0.257 0.000 2.084 206 Q HA -0.118 4.222 4.340 0.000 0.000 0.202 206 Q C 1.805 177.462 176.000 -0.571 0.000 0.978 206 Q CA 1.396 56.874 55.803 -0.543 0.000 0.844 206 Q CB -0.609 27.736 28.738 -0.655 0.000 0.898 206 Q HN 0.445 nan 8.270 nan 0.000 0.426 207 L N 0.115 121.209 121.223 -0.216 0.000 1.970 207 L HA -0.125 4.215 4.340 0.000 0.000 0.212 207 L C 2.288 179.225 176.870 0.112 0.000 1.071 207 L CA 1.931 56.817 54.840 0.077 0.000 0.751 207 L CB -0.879 41.250 42.059 0.117 0.000 0.889 207 L HN 0.499 nan 8.230 nan 0.000 0.432 208 I N -0.972 119.634 120.570 0.060 0.000 2.394 208 I HA -0.279 3.891 4.170 0.000 0.000 0.251 208 I C 1.788 177.978 176.117 0.122 0.000 1.136 208 I CA 1.306 62.680 61.300 0.122 0.000 1.425 208 I CB -0.215 37.870 38.000 0.141 0.000 1.079 208 I HN 0.330 nan 8.210 nan 0.000 0.425 209 D N 0.199 120.608 120.400 0.016 0.000 2.149 209 D HA -0.224 4.416 4.640 0.000 0.000 0.198 209 D C 1.815 178.158 176.300 0.071 0.000 0.990 209 D CA 1.153 55.149 54.000 -0.006 0.000 0.839 209 D CB -0.232 40.475 40.800 -0.155 0.000 0.948 209 D HN 0.448 nan 8.370 nan 0.000 0.460 210 W N 0.477 121.792 121.300 0.024 0.000 2.409 210 W HA 0.070 4.730 4.660 0.000 0.000 0.299 210 W C 2.323 178.838 176.519 -0.006 0.000 1.203 210 W CA 0.384 57.731 57.345 0.002 0.000 1.298 210 W CB -0.845 28.611 29.460 -0.007 0.000 1.127 210 W HN 0.077 nan 8.180 nan 0.000 0.528 211 M N -0.223 119.517 119.600 0.234 0.000 2.099 211 M HA -0.192 4.288 4.480 0.000 0.000 0.262 211 M C 1.984 178.310 176.300 0.042 0.000 1.067 211 M CA 1.832 57.201 55.300 0.115 0.000 1.124 211 M CB -0.858 31.802 32.600 0.100 0.000 1.353 211 M HN -0.066 nan 8.290 nan 0.000 0.410 212 E N 0.742 120.958 120.200 0.027 0.000 2.171 212 E HA -0.207 4.144 4.350 0.000 0.000 0.197 212 E C 1.466 178.050 176.600 -0.025 0.000 0.997 212 E CA 1.373 57.730 56.400 -0.073 0.000 0.810 212 E CB 0.032 29.701 29.700 -0.051 0.000 0.738 212 E HN 0.502 nan 8.360 nan 0.000 0.467 213 A N 0.913 123.761 122.820 0.047 0.000 2.278 213 A HA -0.010 4.310 4.320 0.000 0.000 0.212 213 A C 0.346 177.952 177.584 0.038 0.000 1.213 213 A CA 0.030 52.099 52.037 0.054 0.000 0.840 213 A CB -0.078 18.987 19.000 0.108 0.000 0.866 213 A HN 0.212 nan 8.150 nan 0.000 0.489 214 D N 0.752 121.164 120.400 0.020 0.000 2.570 214 D HA -0.017 4.623 4.640 0.000 0.000 0.243 214 D C 0.836 177.137 176.300 0.002 0.000 1.171 214 D CA 0.431 54.435 54.000 0.007 0.000 0.879 214 D CB 0.670 41.465 40.800 -0.009 0.000 1.143 214 D HN 0.085 nan 8.370 nan 0.000 0.511 215 K N 2.653 123.060 120.400 0.011 0.000 2.356 215 K HA 0.090 4.410 4.320 0.000 0.000 0.195 215 K C 0.697 177.307 176.600 0.016 0.000 1.037 215 K CA 0.077 56.372 56.287 0.014 0.000 1.014 215 K CB 0.293 32.805 32.500 0.021 0.000 0.815 215 K HN 0.262 nan 8.250 nan 0.000 0.507 216 V N 0.228 120.153 119.914 0.018 0.000 4.219 216 V HA 0.408 4.528 4.120 0.000 0.000 0.275 216 V C 1.178 177.270 176.094 -0.004 0.000 1.240 216 V CA -0.059 62.249 62.300 0.014 0.000 0.821 216 V CB 0.434 32.273 31.823 0.026 0.000 1.250 216 V HN 0.249 nan 8.190 nan 0.000 0.428 217 A N -0.741 122.072 122.820 -0.011 0.000 3.100 217 A HA -0.225 4.095 4.320 0.000 0.000 0.268 217 A C 1.767 179.335 177.584 -0.026 0.000 1.227 217 A CA 1.687 53.711 52.037 -0.022 0.000 0.967 217 A CB -2.175 16.809 19.000 -0.026 0.000 1.066 217 A HN 1.673 nan 8.150 nan 0.000 0.787 218 G N 0.005 108.792 108.800 -0.022 0.000 2.446 218 G HA2 -0.065 3.895 3.960 0.000 0.000 0.217 218 G HA3 -0.065 3.895 3.960 0.000 0.000 0.217 218 G C -0.195 174.688 174.900 -0.029 0.000 1.168 218 G CA 1.497 46.582 45.100 -0.025 0.000 0.771 218 G HN 0.612 nan 8.290 nan 0.000 0.551 219 P HA 0.105 nan 4.420 nan 0.000 0.234 219 P C 0.736 178.018 177.300 -0.030 0.000 1.167 219 P CA 0.246 63.330 63.100 -0.026 0.000 0.763 219 P CB 0.221 31.908 31.700 -0.022 0.000 0.835 220 L N -1.563 119.641 121.223 -0.032 0.000 2.657 220 L HA 0.147 4.487 4.340 0.000 0.000 0.152 220 L C 1.977 178.823 176.870 -0.041 0.000 1.773 220 L CA -0.025 54.794 54.840 -0.034 0.000 3.024 220 L CB -1.639 40.399 42.059 -0.035 0.000 3.023 220 L HN -0.239 nan 8.230 nan 0.000 0.780 221 L N 0.186 121.384 121.223 -0.041 0.000 2.129 221 L HA -0.163 4.177 4.340 0.000 0.000 0.212 221 L C 2.643 179.472 176.870 -0.069 0.000 1.087 221 L CA 1.583 56.395 54.840 -0.046 0.000 0.757 221 L CB -0.814 41.226 42.059 -0.033 0.000 0.896 221 L HN 0.410 nan 8.230 nan 0.000 0.434 222 R N -1.156 119.305 120.500 -0.064 0.000 2.120 222 R HA -0.103 4.237 4.340 0.000 0.000 0.234 222 R C 2.248 178.501 176.300 -0.079 0.000 1.123 222 R CA 1.310 57.365 56.100 -0.073 0.000 0.975 222 R CB -0.362 29.901 30.300 -0.061 0.000 0.866 222 R HN 0.542 nan 8.270 nan 0.000 0.446 223 S N -0.439 115.220 115.700 -0.068 0.000 2.561 223 S HA 0.063 4.533 4.470 0.000 0.000 0.225 223 S C 1.537 176.085 174.600 -0.085 0.000 0.977 223 S CA 0.643 58.804 58.200 -0.066 0.000 0.926 223 S CB 0.529 63.699 63.200 -0.050 0.000 0.769 223 S HN 0.295 nan 8.310 nan 0.000 0.533 224 A N 0.104 122.858 122.820 -0.109 0.000 2.430 224 A HA 0.597 4.917 4.320 0.000 0.000 0.243 224 A C 0.222 177.666 177.584 -0.233 0.000 1.254 224 A CA -0.426 51.524 52.037 -0.144 0.000 0.914 224 A CB -0.025 18.900 19.000 -0.125 0.000 0.998 224 A HN 0.476 nan 8.150 nan 0.000 0.515 225 L N 1.861 122.948 121.223 -0.226 0.000 2.275 225 L HA 0.509 4.849 4.340 0.000 0.000 0.288 225 L C -2.377 174.339 176.870 -0.257 0.000 1.046 225 L CA -1.767 52.878 54.840 -0.326 0.000 0.805 225 L CB 1.122 43.052 42.059 -0.216 0.000 1.193 225 L HN 0.033 nan 8.230 nan 0.000 0.426 226 P HA 0.328 nan 4.420 nan 0.000 0.276 226 P C -1.138 176.184 177.300 0.036 0.000 1.252 226 P CA -0.611 62.412 63.100 -0.129 0.000 0.802 226 P CB 0.640 32.280 31.700 -0.100 0.000 1.035 227 A N 0.739 123.594 122.820 0.060 0.000 2.498 227 A HA 0.452 4.772 4.320 0.000 0.000 0.239 227 A C 1.402 179.077 177.584 0.152 0.000 1.068 227 A CA 0.762 52.848 52.037 0.082 0.000 0.766 227 A CB -1.227 17.799 19.000 0.044 0.000 1.003 227 A HN 0.895 nan 8.150 nan 0.000 0.497 228 G N 0.222 109.097 108.800 0.125 0.000 2.254 228 G HA2 -0.223 3.737 3.960 0.000 0.000 0.225 228 G HA3 -0.223 3.737 3.960 0.000 0.000 0.225 228 G C -0.053 174.884 174.900 0.063 0.000 1.003 228 G CA 0.132 45.279 45.100 0.078 0.000 0.622 228 G HN 0.757 nan 8.290 nan 0.000 0.507 229 W N 0.828 122.091 121.300 -0.062 0.000 2.261 229 W HA 0.692 5.352 4.660 0.000 0.000 0.323 229 W C 0.479 176.999 176.519 0.002 0.000 1.243 229 W CA -0.883 56.419 57.345 -0.072 0.000 1.210 229 W CB 0.340 29.714 29.460 -0.144 0.000 1.149 229 W HN 0.141 nan 8.180 nan 0.000 0.562 230 F N 5.332 125.335 119.950 0.090 0.000 2.396 230 F HA 0.584 5.111 4.527 0.000 0.000 0.343 230 F C -0.464 175.400 175.800 0.107 0.000 1.104 230 F CA -0.896 57.143 58.000 0.066 0.000 1.161 230 F CB 0.293 39.301 39.000 0.013 0.000 1.146 230 F HN 0.181 nan 8.300 nan 0.000 0.522 231 I N 5.255 125.367 120.570 -0.763 0.000 2.610 231 I HA 0.614 4.784 4.170 0.000 0.000 0.289 231 I C -1.704 173.989 176.117 -0.706 0.000 1.163 231 I CA -0.566 60.406 61.300 -0.546 0.000 1.044 231 I CB 1.534 39.423 38.000 -0.184 0.000 1.251 231 I HN 0.780 nan 8.210 nan 0.000 0.424 232 A N 5.763 128.331 122.820 -0.421 0.000 2.318 232 A HA 0.815 5.135 4.320 0.000 0.000 0.317 232 A C -1.450 176.109 177.584 -0.041 0.000 1.159 232 A CA -0.349 51.584 52.037 -0.173 0.000 0.799 232 A CB 0.887 19.907 19.000 0.034 0.000 1.194 232 A HN 0.722 nan 8.150 nan 0.000 0.479 233 D N 0.882 121.262 120.400 -0.033 0.000 2.615 233 D HA 0.656 5.296 4.640 0.000 0.000 0.267 233 D C -1.092 175.203 176.300 -0.010 0.000 1.236 233 D CA -0.628 53.361 54.000 -0.017 0.000 0.839 233 D CB 1.227 42.005 40.800 -0.037 0.000 1.380 233 D HN 0.301 nan 8.370 nan 0.000 0.433 234 K N -0.053 120.338 120.400 -0.015 0.000 2.535 234 K HA 0.571 4.891 4.320 0.000 0.000 0.250 234 K C -1.147 175.438 176.600 -0.024 0.000 0.948 234 K CA -0.377 55.901 56.287 -0.016 0.000 0.796 234 K CB 1.719 34.212 32.500 -0.013 0.000 1.216 234 K HN 0.598 nan 8.250 nan 0.000 0.432 235 S N 1.261 116.950 115.700 -0.018 0.000 2.713 235 S HA 0.901 5.371 4.470 0.000 0.000 0.283 235 S C 0.123 174.731 174.600 0.013 0.000 1.161 235 S CA -0.556 57.633 58.200 -0.018 0.000 0.999 235 S CB 1.656 64.844 63.200 -0.020 0.000 1.039 235 S HN 0.723 nan 8.310 nan 0.000 0.548 236 G N -0.818 108.001 108.800 0.032 0.000 2.667 236 G HA2 0.729 4.689 3.960 0.000 0.000 0.298 236 G HA3 0.729 4.689 3.960 0.000 0.000 0.298 236 G C -1.242 173.699 174.900 0.068 0.000 1.377 236 G CA -0.612 44.534 45.100 0.077 0.000 0.964 236 G HN 1.118 nan 8.290 nan 0.000 0.493 237 A N -0.037 122.819 122.820 0.059 0.000 2.454 237 A HA 1.045 5.365 4.320 0.000 0.000 0.302 237 A C 0.149 177.768 177.584 0.058 0.000 1.079 237 A CA -0.099 51.965 52.037 0.044 0.000 0.731 237 A CB 2.060 21.058 19.000 -0.003 0.000 1.299 237 A HN 2.000 nan 8.150 nan 0.000 0.413 238 G N -0.371 108.463 108.800 0.056 0.000 2.721 238 G HA2 0.540 4.501 3.960 0.000 0.000 0.296 238 G HA3 0.540 4.501 3.960 0.000 0.000 0.296 238 G C -1.176 173.751 174.900 0.044 0.000 1.383 238 G CA -0.519 44.615 45.100 0.057 0.000 0.788 238 G HN 0.744 nan 8.290 nan 0.000 0.500 239 E N -0.398 119.826 120.200 0.041 0.000 2.392 239 E HA 0.486 4.836 4.350 0.000 0.000 0.256 239 E C 0.471 177.094 176.600 0.038 0.000 1.145 239 E CA 0.021 56.441 56.400 0.033 0.000 0.929 239 E CB 0.287 30.005 29.700 0.029 0.000 0.998 239 E HN 0.484 nan 8.360 nan 0.000 0.442 240 R N 1.275 121.794 120.500 0.033 0.000 3.336 240 R HA -0.223 4.117 4.340 0.000 0.000 0.260 240 R C 0.696 177.024 176.300 0.047 0.000 1.032 240 R CA 0.435 56.556 56.100 0.035 0.000 0.693 240 R CB -2.333 27.986 30.300 0.033 0.000 1.134 240 R HN 0.932 nan 8.270 nan 0.000 0.433 241 G N -0.665 108.161 108.800 0.044 0.000 2.187 241 G HA2 -0.392 3.568 3.960 0.000 0.000 0.261 241 G HA3 -0.392 3.568 3.960 0.000 0.000 0.261 241 G C 0.145 175.088 174.900 0.071 0.000 1.000 241 G CA 0.502 45.633 45.100 0.051 0.000 0.718 241 G HN 0.462 nan 8.290 nan 0.000 0.519 242 S N -0.469 115.278 115.700 0.078 0.000 2.533 242 S HA 0.623 5.093 4.470 0.000 0.000 0.282 242 S C 0.461 175.121 174.600 0.100 0.000 1.304 242 S CA 0.253 58.518 58.200 0.108 0.000 1.063 242 S CB 1.589 64.853 63.200 0.107 0.000 0.881 242 S HN 0.770 nan 8.310 nan 0.000 0.493 243 R N 0.630 121.204 120.500 0.122 0.000 2.663 243 R HA 0.680 5.020 4.340 0.000 0.000 0.267 243 R C -0.601 175.762 176.300 0.104 0.000 1.038 243 R CA -0.028 56.127 56.100 0.090 0.000 0.886 243 R CB 1.522 31.852 30.300 0.050 0.000 1.249 243 R HN 0.853 nan 8.270 nan 0.000 0.463 244 G N 1.699 110.524 108.800 0.042 0.000 2.506 244 G HA2 0.582 4.543 3.960 0.000 0.000 0.292 244 G HA3 0.582 4.543 3.960 0.000 0.000 0.292 244 G C -1.886 172.914 174.900 -0.166 0.000 1.425 244 G CA -0.337 44.703 45.100 -0.101 0.000 0.788 244 G HN 0.677 nan 8.290 nan 0.000 0.490 245 I N -0.075 120.295 120.570 -0.334 0.000 2.785 245 I HA 0.625 4.795 4.170 0.000 0.000 0.293 245 I C -1.346 174.607 176.117 -0.275 0.000 1.446 245 I CA -1.299 59.871 61.300 -0.217 0.000 1.028 245 I CB 2.132 40.055 38.000 -0.127 0.000 1.349 245 I HN 0.775 nan 8.210 nan 0.000 0.438 246 I N 4.235 124.711 120.570 -0.157 0.000 2.646 246 I HA 1.017 5.187 4.170 0.000 0.000 0.299 246 I C -0.880 175.208 176.117 -0.048 0.000 1.036 246 I CA -0.522 60.711 61.300 -0.112 0.000 1.074 246 I CB 2.008 39.974 38.000 -0.056 0.000 1.258 246 I HN 0.663 nan 8.210 nan 0.000 0.430 247 A N 3.503 126.311 122.820 -0.019 0.000 2.577 247 A HA 0.841 5.161 4.320 0.000 0.000 0.297 247 A C -1.219 176.410 177.584 0.075 0.000 1.060 247 A CA -0.432 51.619 52.037 0.023 0.000 0.697 247 A CB 1.447 20.455 19.000 0.014 0.000 1.281 247 A HN 1.297 nan 8.150 nan 0.000 0.402 248 A N 1.892 124.787 122.820 0.125 0.000 2.271 248 A HA 0.783 5.103 4.320 0.000 0.000 0.317 248 A C -0.257 177.502 177.584 0.291 0.000 1.245 248 A CA -0.289 51.876 52.037 0.213 0.000 0.857 248 A CB 0.114 19.263 19.000 0.249 0.000 1.175 248 A HN 2.104 nan 8.150 nan 0.000 0.512 249 L N 0.606 122.037 121.223 0.347 0.000 2.409 249 L HA 1.086 5.426 4.340 0.000 0.000 0.255 249 L C -0.283 176.865 176.870 0.463 0.000 1.027 249 L CA -0.642 54.436 54.840 0.397 0.000 0.834 249 L CB 2.188 44.422 42.059 0.292 0.000 1.426 249 L HN 1.094 nan 8.230 nan 0.000 0.411 250 G N 0.341 109.352 108.800 0.351 0.000 2.489 250 G HA2 0.562 4.522 3.960 0.000 0.000 0.291 250 G HA3 0.562 4.522 3.960 0.000 0.000 0.291 250 G C -3.462 171.105 174.900 -0.555 0.000 1.487 250 G CA -0.783 44.308 45.100 -0.016 0.000 0.795 250 G HN 0.483 nan 8.290 nan 0.000 0.513 251 P HA 0.387 nan 4.420 nan 0.000 0.276 251 P C -0.726 176.129 177.300 -0.741 0.000 1.252 251 P CA 0.025 62.081 63.100 -1.739 0.000 0.802 251 P CB 0.650 31.365 31.700 -1.643 0.000 1.035 252 D N 0.095 120.149 120.400 -0.576 0.000 2.907 252 D HA -0.149 4.491 4.640 0.000 0.000 0.226 252 D C 0.996 177.191 176.300 -0.175 0.000 1.141 252 D CA 1.652 55.478 54.000 -0.291 0.000 0.779 252 D CB -2.030 38.621 40.800 -0.248 0.000 1.095 252 D HN 0.837 nan 8.370 nan 0.000 0.430 253 G N -0.425 108.305 108.800 -0.117 0.000 2.180 253 G HA2 -0.384 3.576 3.960 0.000 0.000 0.263 253 G HA3 -0.384 3.576 3.960 0.000 0.000 0.263 253 G C 0.246 175.126 174.900 -0.032 0.000 0.989 253 G CA 1.169 46.277 45.100 0.014 0.000 0.692 253 G HN 0.514 nan 8.290 nan 0.000 0.526 254 K N 0.697 121.024 120.400 -0.121 0.000 2.316 254 K HA 0.523 4.843 4.320 0.000 0.000 0.251 254 K C -2.655 173.851 176.600 -0.155 0.000 0.934 254 K CA -2.124 54.008 56.287 -0.259 0.000 0.802 254 K CB 3.050 35.430 32.500 -0.199 0.000 1.171 254 K HN -0.004 nan 8.250 nan 0.000 0.426 255 P HA 0.098 nan 4.420 nan 0.000 0.282 255 P C -0.327 177.020 177.300 0.079 0.000 1.249 255 P CA -0.303 62.852 63.100 0.092 0.000 0.806 255 P CB 1.337 33.108 31.700 0.117 0.000 0.984 256 S N 0.973 116.803 115.700 0.216 0.000 2.661 256 S HA 0.270 4.740 4.470 0.000 0.000 0.275 256 S C 0.510 175.237 174.600 0.211 0.000 1.075 256 S CA -0.437 57.882 58.200 0.197 0.000 1.251 256 S CB 0.368 63.708 63.200 0.233 0.000 1.167 256 S HN 0.367 nan 8.310 nan 0.000 0.648 257 R N 0.115 120.789 120.500 0.290 0.000 2.771 257 R HA 0.673 5.013 4.340 0.000 0.000 0.274 257 R C -1.684 174.716 176.300 0.167 0.000 0.987 257 R CA -0.640 55.567 56.100 0.179 0.000 0.908 257 R CB 1.874 32.243 30.300 0.115 0.000 1.213 257 R HN 0.181 nan 8.270 nan 0.000 0.468 258 I N 1.836 122.452 120.570 0.076 0.000 2.377 258 I HA 0.349 4.520 4.170 0.000 0.000 0.293 258 I C -0.648 175.459 176.117 -0.016 0.000 0.987 258 I CA -0.822 60.507 61.300 0.048 0.000 1.185 258 I CB 2.010 40.025 38.000 0.025 0.000 1.341 258 I HN 0.155 nan 8.210 nan 0.000 0.455 259 V N 7.096 126.993 119.914 -0.029 0.000 2.540 259 V HA 0.499 4.619 4.120 0.000 0.000 0.302 259 V C -0.366 175.623 176.094 -0.175 0.000 1.035 259 V CA -0.666 61.551 62.300 -0.138 0.000 0.873 259 V CB 2.109 33.901 31.823 -0.052 0.000 0.992 259 V HN 0.368 nan 8.190 nan 0.000 0.428 260 V N 6.122 125.867 119.914 -0.283 0.000 2.588 260 V HA 0.611 4.731 4.120 0.000 0.000 0.304 260 V C -0.528 175.356 176.094 -0.349 0.000 1.042 260 V CA -0.414 61.715 62.300 -0.285 0.000 0.877 260 V CB 1.987 33.709 31.823 -0.167 0.000 0.996 260 V HN 0.714 nan 8.190 nan 0.000 0.425 261 I N 4.729 125.040 120.570 -0.432 0.000 2.534 261 I HA 0.557 4.728 4.170 0.000 0.000 0.288 261 I C -1.622 174.180 176.117 -0.525 0.000 1.077 261 I CA -0.544 60.577 61.300 -0.299 0.000 1.051 261 I CB 2.260 40.201 38.000 -0.099 0.000 1.234 261 I HN 0.484 nan 8.210 nan 0.000 0.425 262 Y N 2.858 122.996 120.300 -0.271 0.000 2.492 262 Y HA 0.618 5.168 4.550 0.000 0.000 0.346 262 Y C 0.068 175.726 175.900 -0.402 0.000 0.997 262 Y CA -0.764 57.108 58.100 -0.381 0.000 1.025 262 Y CB 2.533 40.601 38.460 -0.654 0.000 1.263 262 Y HN 0.427 nan 8.280 nan 0.000 0.454 263 T N 1.046 115.640 114.554 0.066 0.000 2.916 263 T HA 0.689 5.039 4.350 0.000 0.000 0.305 263 T C -1.422 173.434 174.700 0.261 0.000 1.119 263 T CA -0.360 61.840 62.100 0.166 0.000 1.008 263 T CB 1.626 70.569 68.868 0.124 0.000 1.129 263 T HN 0.687 nan 8.240 nan 0.000 0.480 264 T N 1.304 116.049 114.554 0.319 0.000 2.956 264 T HA 0.628 4.978 4.350 0.000 0.000 0.312 264 T C 0.670 175.458 174.700 0.147 0.000 1.151 264 T CA 0.900 63.127 62.100 0.212 0.000 1.024 264 T CB 0.863 69.855 68.868 0.208 0.000 1.140 264 T HN 1.541 nan 8.240 nan 0.000 0.473 265 G N 2.295 111.153 108.800 0.096 0.000 2.428 265 G HA2 -0.139 3.821 3.960 0.000 0.000 0.199 265 G HA3 -0.139 3.821 3.960 0.000 0.000 0.199 265 G C 0.491 175.427 174.900 0.058 0.000 1.005 265 G CA 0.362 45.502 45.100 0.068 0.000 0.671 265 G HN 1.137 nan 8.290 nan 0.000 0.485 266 S N 0.124 115.864 115.700 0.067 0.000 2.576 266 S HA 0.403 4.873 4.470 0.000 0.000 0.272 266 S C 1.187 175.811 174.600 0.040 0.000 1.352 266 S CA 1.024 59.255 58.200 0.052 0.000 1.021 266 S CB 0.908 64.140 63.200 0.054 0.000 0.887 266 S HN 0.433 nan 8.310 nan 0.000 0.542 267 Q N 1.214 121.033 119.800 0.031 0.000 2.219 267 Q HA 0.324 4.664 4.340 0.000 0.000 0.209 267 Q C 0.358 176.370 176.000 0.021 0.000 0.854 267 Q CA -0.304 55.514 55.803 0.024 0.000 0.960 267 Q CB 0.633 29.383 28.738 0.020 0.000 1.116 267 Q HN 0.720 nan 8.270 nan 0.000 0.500 268 A N 1.046 123.880 122.820 0.023 0.000 2.366 268 A HA 0.277 4.597 4.320 0.000 0.000 0.249 268 A C 0.447 178.040 177.584 0.015 0.000 1.084 268 A CA -0.145 51.903 52.037 0.018 0.000 0.794 268 A CB 0.330 19.342 19.000 0.019 0.000 1.034 268 A HN 0.109 nan 8.150 nan 0.000 0.491 269 T N 1.714 116.274 114.554 0.010 0.000 2.855 269 T HA 0.046 4.396 4.350 0.000 0.000 0.322 269 T C 1.530 176.233 174.700 0.005 0.000 1.088 269 T CA 0.737 62.840 62.100 0.006 0.000 1.104 269 T CB 0.148 69.018 68.868 0.003 0.000 0.996 269 T HN 0.656 nan 8.240 nan 0.000 0.549 270 M N 1.618 121.219 119.600 0.001 0.000 2.080 270 M HA -0.127 4.353 4.480 0.000 0.000 0.260 270 M C 1.648 177.946 176.300 -0.004 0.000 1.068 270 M CA 1.809 57.107 55.300 -0.003 0.000 1.109 270 M CB -0.698 31.896 32.600 -0.011 0.000 1.342 270 M HN 0.545 nan 8.290 nan 0.000 0.405 271 D N 0.031 120.427 120.400 -0.005 0.000 2.158 271 D HA -0.180 4.460 4.640 0.000 0.000 0.197 271 D C 1.953 178.251 176.300 -0.005 0.000 0.995 271 D CA 1.625 55.621 54.000 -0.007 0.000 0.846 271 D CB -0.247 40.550 40.800 -0.006 0.000 0.941 271 D HN 0.597 nan 8.370 nan 0.000 0.456 272 E N 0.034 120.233 120.200 -0.001 0.000 2.107 272 E HA -0.054 4.296 4.350 0.000 0.000 0.191 272 E C 2.218 178.820 176.600 0.003 0.000 0.982 272 E CA 0.452 56.853 56.400 0.001 0.000 0.809 272 E CB 0.065 29.768 29.700 0.005 0.000 0.756 272 E HN 0.219 nan 8.360 nan 0.000 0.459 273 R N 0.709 121.213 120.500 0.007 0.000 2.115 273 R HA -0.037 4.304 4.340 0.000 0.000 0.226 273 R C 2.023 178.325 176.300 0.003 0.000 1.100 273 R CA 0.805 56.911 56.100 0.011 0.000 0.980 273 R CB -0.102 30.210 30.300 0.019 0.000 0.875 273 R HN 0.092 nan 8.270 nan 0.000 0.445 274 N N 0.935 119.633 118.700 -0.003 0.000 2.025 274 N HA -0.189 4.551 4.740 0.000 0.000 0.194 274 N C 1.651 177.153 175.510 -0.012 0.000 1.044 274 N CA 1.202 54.246 53.050 -0.010 0.000 0.851 274 N CB -0.309 38.170 38.487 -0.013 0.000 1.036 274 N HN 0.156 nan 8.380 nan 0.000 0.422 275 R N 0.681 121.174 120.500 -0.011 0.000 2.103 275 R HA -0.125 4.215 4.340 0.000 0.000 0.242 275 R C 1.746 178.037 176.300 -0.014 0.000 1.142 275 R CA 1.331 57.423 56.100 -0.014 0.000 0.960 275 R CB 0.032 30.324 30.300 -0.012 0.000 0.858 275 R HN 0.275 nan 8.270 nan 0.000 0.439 276 Q N 0.164 119.958 119.800 -0.009 0.000 2.170 276 Q HA -0.143 4.197 4.340 0.000 0.000 0.203 276 Q C 2.084 178.077 176.000 -0.011 0.000 0.976 276 Q CA 0.853 56.650 55.803 -0.010 0.000 0.858 276 Q CB -0.153 28.583 28.738 -0.002 0.000 0.907 276 Q HN 0.385 nan 8.270 nan 0.000 0.433 277 I N 0.544 121.109 120.570 -0.008 0.000 2.163 277 I HA -0.187 3.983 4.170 0.000 0.000 0.240 277 I C 2.114 178.224 176.117 -0.011 0.000 1.081 277 I CA 1.205 62.501 61.300 -0.007 0.000 1.353 277 I CB -1.111 36.882 38.000 -0.013 0.000 1.054 277 I HN 0.055 nan 8.210 nan 0.000 0.407 278 A N 0.256 123.063 122.820 -0.020 0.000 1.917 278 A HA -0.249 4.071 4.320 0.000 0.000 0.219 278 A C 2.159 179.725 177.584 -0.031 0.000 1.182 278 A CA 1.887 53.906 52.037 -0.030 0.000 0.633 278 A CB -0.696 18.283 19.000 -0.035 0.000 0.819 278 A HN 0.545 nan 8.150 nan 0.000 0.448 279 E N -0.536 119.648 120.200 -0.027 0.000 2.150 279 E HA -0.085 4.265 4.350 0.000 0.000 0.193 279 E C 1.829 178.414 176.600 -0.025 0.000 0.985 279 E CA 0.893 57.276 56.400 -0.028 0.000 0.814 279 E CB -0.229 29.455 29.700 -0.027 0.000 0.752 279 E HN 0.726 nan 8.360 nan 0.000 0.466 280 I N 0.715 121.272 120.570 -0.021 0.000 2.315 280 I HA -0.161 4.009 4.170 0.000 0.000 0.248 280 I C 2.520 178.650 176.117 0.022 0.000 1.117 280 I CA 1.082 62.369 61.300 -0.020 0.000 1.404 280 I CB -0.517 37.477 38.000 -0.011 0.000 1.071 280 I HN 0.151 nan 8.210 nan 0.000 0.419 281 G N 0.703 109.516 108.800 0.021 0.000 2.421 281 G HA2 -0.231 3.729 3.960 0.000 0.000 0.216 281 G HA3 -0.231 3.729 3.960 0.000 0.000 0.216 281 G C 1.914 176.801 174.900 -0.021 0.000 1.171 281 G CA 0.810 45.921 45.100 0.019 0.000 0.775 281 G HN 0.469 nan 8.290 nan 0.000 0.543 282 A N 0.796 123.587 122.820 -0.049 0.000 1.927 282 A HA -0.123 4.197 4.320 0.000 0.000 0.220 282 A C 2.706 180.270 177.584 -0.034 0.000 1.185 282 A CA 2.591 54.587 52.037 -0.069 0.000 0.639 282 A CB -0.773 18.190 19.000 -0.061 0.000 0.820 282 A HN 0.339 nan 8.150 nan 0.000 0.451 283 S N -0.874 114.838 115.700 0.020 0.000 2.355 283 S HA -0.110 4.360 4.470 0.000 0.000 0.222 283 S C 1.878 176.573 174.600 0.158 0.000 1.031 283 S CA 1.284 59.550 58.200 0.111 0.000 0.993 283 S CB -0.460 62.793 63.200 0.088 0.000 0.859 283 S HN 0.574 nan 8.310 nan 0.000 0.453 284 L N 1.803 123.107 121.223 0.134 0.000 2.043 284 L HA -0.087 4.253 4.340 0.000 0.000 0.212 284 L C 1.835 178.889 176.870 0.307 0.000 1.075 284 L CA 1.735 56.705 54.840 0.217 0.000 0.752 284 L CB -0.469 41.740 42.059 0.249 0.000 0.891 284 L HN 0.309 nan 8.230 nan 0.000 0.432 285 I N -0.743 119.915 120.570 0.145 0.000 2.235 285 I HA -0.240 3.930 4.170 0.000 0.000 0.241 285 I C 2.537 178.679 176.117 0.042 0.000 1.085 285 I CA 1.280 62.586 61.300 0.010 0.000 1.378 285 I CB -0.424 37.329 38.000 -0.412 0.000 1.076 285 I HN 0.267 nan 8.210 nan 0.000 0.415 286 K N 0.381 120.731 120.400 -0.083 0.000 2.173 286 K HA -0.219 4.101 4.320 0.000 0.000 0.207 286 K C 1.174 177.565 176.600 -0.348 0.000 1.046 286 K CA 1.533 57.683 56.287 -0.229 0.000 0.929 286 K CB -0.050 32.244 32.500 -0.343 0.000 0.720 286 K HN 0.464 nan 8.250 nan 0.000 0.453 287 H N -1.233 117.825 119.070 -0.020 0.000 2.469 287 H HA 0.000 4.556 4.556 0.000 0.000 0.286 287 H C 0.204 175.541 175.328 0.014 0.000 1.106 287 H CA -0.504 55.436 56.048 -0.179 0.000 1.055 287 H CB -0.199 29.197 29.762 -0.611 0.000 1.618 287 H HN 0.294 nan 8.280 nan 0.000 0.559 288 W N 0.000 121.351 121.300 0.084 0.000 2.388 288 W HA 0.000 4.660 4.660 0.000 0.000 0.303 288 W CA 0.000 57.446 57.345 0.169 0.000 1.226 288 W CB 0.000 29.645 29.460 0.309 0.000 1.126 288 W HN 0.000 nan 8.180 nan 0.000 0.535