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 1yt4_1_A DATA FIRST_RESID 26 DATA SEQUENCE HPETLVKVKD AEDQLGARVG YIELDLNSGK ILESFRPEER FPMMSTFKVL DATA SEQUENCE LCGAVLSRVD AGQEQLGRRI HYSQNDLVEY SPVTEKHLTD GMTVRELCSA DATA SEQUENCE AITMGDNTAA NLLLTTIGGP KELTAFLHNM GDHVTRLDRW EPELNEAIPN DATA SEQUENCE DERDTTMPAA MATTLRKLLT GELLTLASRQ QLIDWMEADK VAGPLLRSAL DATA SEQUENCE PAGWFIADKS GAGXERGSRG IIAALGPXDG KPSRIVVIYT TGSQATMDER DATA SEQUENCE NRQIAEIGAS LIKHW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 26 H HA 0.000 nan 4.556 nan 0.000 0.296 26 H C 0.000 175.280 175.328 -0.080 0.000 0.993 26 H CA 0.000 56.018 56.048 -0.049 0.000 1.023 26 H CB 0.000 29.697 29.762 -0.108 0.000 1.292 27 P HA -0.108 nan 4.420 nan 0.000 0.222 27 P C 0.938 178.272 177.300 0.056 0.000 1.147 27 P CA 0.843 63.966 63.100 0.038 0.000 0.790 27 P CB 0.511 32.198 31.700 -0.021 0.000 0.780 28 E N -0.293 119.981 120.200 0.123 0.000 2.204 28 E HA -0.085 4.283 4.350 0.030 0.000 0.195 28 E C 1.784 178.313 176.600 -0.118 0.000 0.990 28 E CA 1.195 57.512 56.400 -0.140 0.000 0.821 28 E CB -0.925 28.424 29.700 -0.585 0.000 0.750 28 E HN 0.303 nan 8.360 nan 0.000 0.477 29 T N 1.380 115.886 114.554 -0.081 0.000 2.942 29 T HA 0.030 4.398 4.350 0.030 0.000 0.265 29 T C 2.031 176.595 174.700 -0.227 0.000 1.062 29 T CA 0.311 62.342 62.100 -0.114 0.000 1.139 29 T CB 0.003 68.839 68.868 -0.052 0.000 0.883 29 T HN 0.105 nan 8.240 nan 0.000 0.468 30 L N 0.743 121.876 121.223 -0.151 0.000 2.141 30 L HA -0.047 4.311 4.340 0.030 0.000 0.209 30 L C 2.568 179.288 176.870 -0.250 0.000 1.094 30 L CA 0.663 55.374 54.840 -0.215 0.000 0.763 30 L CB -0.713 41.328 42.059 -0.030 0.000 0.908 30 L HN 0.149 nan 8.230 nan 0.000 0.437 31 V N -0.065 119.762 119.914 -0.145 0.000 2.332 31 V HA -0.268 3.870 4.120 0.030 0.000 0.248 31 V C 2.590 178.589 176.094 -0.159 0.000 1.055 31 V CA 1.590 63.819 62.300 -0.119 0.000 1.038 31 V CB -0.454 31.328 31.823 -0.069 0.000 0.651 31 V HN 0.402 nan 8.190 nan 0.000 0.450 32 K N -0.231 120.063 120.400 -0.178 0.000 2.097 32 K HA -0.028 4.310 4.320 0.030 0.000 0.205 32 K C 2.094 178.543 176.600 -0.252 0.000 1.050 32 K CA 0.948 57.127 56.287 -0.180 0.000 0.938 32 K CB -0.786 31.617 32.500 -0.162 0.000 0.718 32 K HN 0.409 nan 8.250 nan 0.000 0.442 33 V N 2.240 121.921 119.914 -0.388 0.000 2.343 33 V HA -0.201 3.937 4.120 0.030 0.000 0.247 33 V C 2.583 178.396 176.094 -0.468 0.000 1.051 33 V CA 1.558 63.562 62.300 -0.493 0.000 1.036 33 V CB -0.371 31.002 31.823 -0.749 0.000 0.654 33 V HN 0.295 nan 8.190 nan 0.000 0.451 34 K N 0.190 120.293 120.400 -0.495 0.000 2.097 34 K HA -0.233 4.105 4.320 0.030 0.000 0.205 34 K C 1.910 178.438 176.600 -0.121 0.000 1.050 34 K CA 1.986 58.111 56.287 -0.270 0.000 0.938 34 K CB -0.434 31.974 32.500 -0.153 0.000 0.718 34 K HN 0.551 nan 8.250 nan 0.000 0.442 35 D N 0.107 120.432 120.400 -0.125 0.000 2.144 35 D HA -0.109 4.549 4.640 0.030 0.000 0.199 35 D C 1.635 177.898 176.300 -0.063 0.000 0.984 35 D CA 1.481 55.436 54.000 -0.075 0.000 0.834 35 D CB 0.047 40.801 40.800 -0.076 0.000 0.955 35 D HN 0.261 nan 8.370 nan 0.000 0.465 36 A N 0.438 123.204 122.820 -0.090 0.000 1.902 36 A HA -0.174 4.164 4.320 0.030 0.000 0.217 36 A C 2.106 179.678 177.584 -0.019 0.000 1.181 36 A CA 1.477 53.478 52.037 -0.059 0.000 0.623 36 A CB -0.595 18.355 19.000 -0.083 0.000 0.818 36 A HN 0.308 nan 8.150 nan 0.000 0.443 37 E N -0.104 120.090 120.200 -0.011 0.000 2.110 37 E HA -0.202 4.166 4.350 0.030 0.000 0.193 37 E C 1.361 177.986 176.600 0.042 0.000 0.988 37 E CA 1.284 57.715 56.400 0.051 0.000 0.804 37 E CB -0.240 29.525 29.700 0.109 0.000 0.745 37 E HN 0.560 nan 8.360 nan 0.000 0.458 38 D N 0.543 120.954 120.400 0.020 0.000 2.097 38 D HA -0.128 4.530 4.640 0.030 0.000 0.197 38 D C 2.078 178.385 176.300 0.013 0.000 0.984 38 D CA 0.876 54.887 54.000 0.019 0.000 0.826 38 D CB -0.159 40.646 40.800 0.008 0.000 0.973 38 D HN 0.097 nan 8.370 nan 0.000 0.460 39 Q N 0.073 119.875 119.800 0.003 0.000 2.119 39 Q HA 0.011 4.369 4.340 0.030 0.000 0.201 39 Q C 2.412 178.418 176.000 0.010 0.000 0.972 39 Q CA 0.579 56.383 55.803 0.002 0.000 0.847 39 Q CB -0.164 28.569 28.738 -0.009 0.000 0.903 39 Q HN 0.382 nan 8.270 nan 0.000 0.433 40 L N -0.777 120.457 121.223 0.018 0.000 2.529 40 L HA 0.207 4.565 4.340 0.030 0.000 0.223 40 L C 0.915 177.808 176.870 0.038 0.000 1.113 40 L CA 0.305 55.163 54.840 0.029 0.000 0.861 40 L CB -0.235 41.846 42.059 0.038 0.000 1.012 40 L HN 0.271 nan 8.230 nan 0.000 0.461 41 G N 1.189 110.012 108.800 0.040 0.000 2.338 41 G HA2 -0.084 3.894 3.960 0.030 0.000 0.296 41 G HA3 -0.084 3.894 3.960 0.030 0.000 0.296 41 G C 0.042 174.976 174.900 0.057 0.000 1.040 41 G CA 0.371 45.497 45.100 0.043 0.000 1.004 41 G HN 0.632 nan 8.290 nan 0.000 0.509 42 A N -0.813 122.054 122.820 0.078 0.000 2.586 42 A HA 0.854 5.193 4.320 0.030 0.000 0.290 42 A C 0.004 177.679 177.584 0.151 0.000 1.086 42 A CA -0.717 51.382 52.037 0.103 0.000 0.665 42 A CB 0.927 19.991 19.000 0.107 0.000 1.279 42 A HN 0.562 nan 8.150 nan 0.000 0.423 43 R N -0.090 120.526 120.500 0.194 0.000 2.438 43 R HA 0.520 4.878 4.340 0.030 0.000 0.287 43 R C -1.081 175.471 176.300 0.419 0.000 1.077 43 R CA -0.189 56.090 56.100 0.298 0.000 1.034 43 R CB 1.058 31.517 30.300 0.266 0.000 0.993 43 R HN 0.396 nan 8.270 nan 0.000 0.459 44 V N 1.802 121.964 119.914 0.413 0.000 2.531 44 V HA 0.468 4.606 4.120 0.030 0.000 0.301 44 V C 0.302 176.589 176.094 0.322 0.000 1.034 44 V CA -0.806 61.657 62.300 0.272 0.000 0.865 44 V CB 2.036 33.935 31.823 0.128 0.000 0.995 44 V HN 0.959 nan 8.190 nan 0.000 0.424 45 G N 2.776 111.517 108.800 -0.098 0.000 2.388 45 G HA2 0.632 4.610 3.960 0.030 0.000 0.330 45 G HA3 0.632 4.610 3.960 0.030 0.000 0.330 45 G C -1.829 173.121 174.900 0.084 0.000 1.142 45 G CA -0.432 44.635 45.100 -0.055 0.000 0.908 45 G HN 0.653 nan 8.290 nan 0.000 0.473 46 Y N 2.081 122.425 120.300 0.073 0.000 2.479 46 Y HA 0.652 5.217 4.550 0.026 0.000 0.338 46 Y C -1.487 174.455 175.900 0.069 0.000 1.055 46 Y CA -1.453 56.671 58.100 0.040 0.000 1.023 46 Y CB 1.655 40.141 38.460 0.044 0.000 1.287 46 Y HN 0.407 nan 8.280 nan 0.000 0.447 47 I N 5.111 125.283 120.570 -0.663 0.000 2.619 47 I HA 0.345 4.533 4.170 0.030 0.000 0.292 47 I C -1.095 174.556 176.117 -0.778 0.000 1.100 47 I CA -0.752 60.201 61.300 -0.578 0.000 1.043 47 I CB 2.172 40.034 38.000 -0.230 0.000 1.239 47 I HN 0.746 nan 8.210 nan 0.000 0.420 48 E N 5.627 125.493 120.200 -0.558 0.000 2.191 48 E HA 0.550 4.918 4.350 0.030 0.000 0.263 48 E C -1.982 174.512 176.600 -0.176 0.000 0.881 48 E CA -0.643 55.574 56.400 -0.305 0.000 0.757 48 E CB 2.434 32.041 29.700 -0.155 0.000 1.147 48 E HN 0.458 nan 8.360 nan 0.000 0.414 49 L N 3.941 125.087 121.223 -0.128 0.000 2.362 49 L HA 0.436 4.794 4.340 0.030 0.000 0.271 49 L C -0.994 175.825 176.870 -0.086 0.000 1.002 49 L CA -0.490 54.294 54.840 -0.094 0.000 0.818 49 L CB 1.933 43.950 42.059 -0.070 0.000 1.298 49 L HN 0.509 nan 8.230 nan 0.000 0.420 50 D N 2.499 122.848 120.400 -0.085 0.000 2.348 50 D HA 0.121 4.779 4.640 0.030 0.000 0.253 50 D C 0.909 177.179 176.300 -0.049 0.000 1.161 50 D CA -0.099 53.851 54.000 -0.083 0.000 0.876 50 D CB 1.046 41.796 40.800 -0.083 0.000 1.160 50 D HN 0.597 nan 8.370 nan 0.000 0.459 51 L N 4.941 126.146 121.223 -0.031 0.000 2.056 51 L HA -0.089 4.269 4.340 0.030 0.000 0.207 51 L C 1.722 178.578 176.870 -0.023 0.000 1.078 51 L CA 1.672 56.503 54.840 -0.015 0.000 0.749 51 L CB -0.886 41.175 42.059 0.003 0.000 0.901 51 L HN 0.677 nan 8.230 nan 0.000 0.433 52 N N -1.128 117.554 118.700 -0.029 0.000 2.039 52 N HA -0.209 4.549 4.740 0.030 0.000 0.193 52 N C 1.817 177.309 175.510 -0.030 0.000 1.044 52 N CA 2.020 55.052 53.050 -0.030 0.000 0.847 52 N CB -0.009 38.459 38.487 -0.031 0.000 1.030 52 N HN 0.553 nan 8.380 nan 0.000 0.422 53 S N -1.270 114.410 115.700 -0.034 0.000 2.439 53 S HA 0.210 4.699 4.470 0.030 0.000 0.224 53 S C 1.528 176.107 174.600 -0.035 0.000 1.029 53 S CA 1.011 59.190 58.200 -0.034 0.000 0.946 53 S CB 0.177 63.355 63.200 -0.036 0.000 0.797 53 S HN 0.627 nan 8.310 nan 0.000 0.504 54 G N 0.743 109.520 108.800 -0.037 0.000 2.157 54 G HA2 -0.238 3.740 3.960 0.030 0.000 0.239 54 G HA3 -0.238 3.740 3.960 0.030 0.000 0.239 54 G C 0.003 174.877 174.900 -0.042 0.000 0.982 54 G CA 0.200 45.277 45.100 -0.037 0.000 0.650 54 G HN 0.716 nan 8.290 nan 0.000 0.527 55 K N 1.282 121.655 120.400 -0.046 0.000 2.350 55 K HA 0.470 4.809 4.320 0.030 0.000 0.279 55 K C 0.800 177.367 176.600 -0.054 0.000 1.027 55 K CA -0.989 55.270 56.287 -0.047 0.000 0.969 55 K CB 0.086 32.558 32.500 -0.046 0.000 0.954 55 K HN 0.109 nan 8.250 nan 0.000 0.474 56 I N 7.755 128.296 120.570 -0.049 0.000 2.436 56 I HA -0.037 4.151 4.170 0.030 0.000 0.289 56 I C 1.152 177.239 176.117 -0.050 0.000 1.083 56 I CA 0.211 61.479 61.300 -0.053 0.000 1.372 56 I CB 0.179 38.155 38.000 -0.039 0.000 1.408 56 I HN 0.678 nan 8.210 nan 0.000 0.516 57 L N 4.506 125.691 121.223 -0.064 0.000 2.162 57 L HA 0.071 4.429 4.340 0.030 0.000 0.205 57 L C 0.581 177.444 176.870 -0.012 0.000 1.086 57 L CA 0.842 55.651 54.840 -0.052 0.000 0.778 57 L CB -0.053 41.956 42.059 -0.083 0.000 0.928 57 L HN 0.553 nan 8.230 nan 0.000 0.446 58 E N -0.698 119.502 120.200 0.000 0.000 2.372 58 E HA 0.448 4.816 4.350 0.030 0.000 0.279 58 E C -1.308 175.336 176.600 0.073 0.000 0.946 58 E CA -0.433 56.019 56.400 0.087 0.000 0.769 58 E CB 2.010 31.837 29.700 0.211 0.000 1.230 58 E HN 0.046 nan 8.360 nan 0.000 0.442 59 S N 1.608 117.412 115.700 0.174 0.000 2.565 59 S HA 0.800 5.288 4.470 0.030 0.000 0.269 59 S C -1.591 173.230 174.600 0.369 0.000 1.153 59 S CA -0.838 57.480 58.200 0.198 0.000 0.835 59 S CB 0.969 64.219 63.200 0.083 0.000 1.122 59 S HN 0.382 nan 8.310 nan 0.000 0.462 60 F N 1.906 121.966 119.950 0.184 0.000 2.588 60 F HA 0.584 5.128 4.527 0.028 0.000 0.318 60 F C 0.245 176.145 175.800 0.166 0.000 1.155 60 F CA -0.469 57.629 58.000 0.164 0.000 0.967 60 F CB 1.696 40.802 39.000 0.177 0.000 1.236 60 F HN 0.917 nan 8.300 nan 0.000 0.455 61 R N 3.791 124.255 120.500 -0.060 0.000 3.322 61 R HA -0.166 4.192 4.340 0.030 0.000 0.253 61 R C -2.141 174.266 176.300 0.178 0.000 0.987 61 R CA 0.610 56.746 56.100 0.061 0.000 0.666 61 R CB -1.366 29.064 30.300 0.217 0.000 1.072 61 R HN 0.475 nan 8.270 nan 0.000 0.447 62 P HA -0.191 nan 4.420 nan 0.000 0.218 62 P C 0.266 177.630 177.300 0.106 0.000 1.148 62 P CA 1.411 64.574 63.100 0.105 0.000 0.822 62 P CB 0.223 31.957 31.700 0.056 0.000 0.784 63 E N -0.451 119.798 120.200 0.081 0.000 2.685 63 E HA 0.163 4.531 4.350 0.030 0.000 0.208 63 E C 0.045 176.677 176.600 0.053 0.000 0.996 63 E CA -0.161 56.274 56.400 0.059 0.000 1.054 63 E CB 0.432 30.146 29.700 0.023 0.000 1.075 63 E HN 0.452 nan 8.360 nan 0.000 0.460 64 E N 1.137 121.398 120.200 0.101 0.000 2.248 64 E HA 0.341 4.709 4.350 0.030 0.000 0.272 64 E C -0.145 176.457 176.600 0.003 0.000 1.008 64 E CA -0.582 55.821 56.400 0.004 0.000 0.856 64 E CB 1.563 31.237 29.700 -0.043 0.000 1.120 64 E HN -0.035 nan 8.360 nan 0.000 0.397 65 R N 1.493 121.889 120.500 -0.172 0.000 2.349 65 R HA 0.438 4.796 4.340 0.030 0.000 0.299 65 R C -0.847 175.215 176.300 -0.397 0.000 1.027 65 R CA -0.155 55.855 56.100 -0.149 0.000 0.958 65 R CB 0.589 30.818 30.300 -0.119 0.000 1.047 65 R HN 0.315 nan 8.270 nan 0.000 0.468 66 F N 1.985 121.846 119.950 -0.148 0.000 2.588 66 F HA 0.367 4.913 4.527 0.030 0.000 0.310 66 F C -2.120 173.514 175.800 -0.276 0.000 1.082 66 F CA -2.863 55.020 58.000 -0.195 0.000 0.929 66 F CB 1.970 40.810 39.000 -0.265 0.000 1.254 66 F HN 0.300 nan 8.300 nan 0.000 0.455 67 P HA 0.209 nan 4.420 nan 0.000 0.267 67 P C 0.446 177.697 177.300 -0.082 0.000 1.205 67 P CA 0.098 63.185 63.100 -0.023 0.000 0.765 67 P CB 0.607 32.331 31.700 0.040 0.000 0.828 68 M N 2.026 121.592 119.600 -0.057 0.000 2.254 68 M HA -0.074 4.424 4.480 0.030 0.000 0.265 68 M C 0.927 177.371 176.300 0.239 0.000 1.066 68 M CA 1.300 56.635 55.300 0.059 0.000 1.123 68 M CB -0.496 32.186 32.600 0.136 0.000 1.388 68 M HN 0.438 nan 8.290 nan 0.000 0.425 69 M N -1.470 118.239 119.600 0.182 0.000 7.319 69 M HA -0.349 4.149 4.480 0.030 0.000 0.104 69 M C 1.043 177.546 176.300 0.338 0.000 0.480 69 M CA 1.192 56.620 55.300 0.214 0.000 1.311 69 M CB -1.348 31.366 32.600 0.189 0.000 0.421 69 M HN 0.023 nan 8.290 nan 0.000 0.175 70 S N -0.128 115.728 115.700 0.260 0.000 2.547 70 S HA -0.075 4.414 4.470 0.030 0.000 0.235 70 S C 1.578 176.236 174.600 0.096 0.000 0.980 70 S CA 1.395 59.715 58.200 0.201 0.000 0.941 70 S CB -0.765 62.492 63.200 0.096 0.000 0.763 70 S HN 0.791 nan 8.310 nan 0.000 0.532 71 T N 0.429 115.093 114.554 0.184 0.000 2.977 71 T HA -0.136 4.233 4.350 0.030 0.000 0.271 71 T C 1.535 176.310 174.700 0.126 0.000 1.105 71 T CA 0.916 63.103 62.100 0.144 0.000 1.116 71 T CB -0.833 68.175 68.868 0.234 0.000 0.878 71 T HN 0.576 nan 8.240 nan 0.000 0.509 72 F N 1.845 121.847 119.950 0.085 0.000 2.365 72 F HA 0.264 4.809 4.527 0.030 0.000 0.300 72 F C 1.875 177.696 175.800 0.035 0.000 1.090 72 F CA 0.188 58.222 58.000 0.058 0.000 1.408 72 F CB -0.519 38.496 39.000 0.026 0.000 1.060 72 F HN 0.045 nan 8.300 nan 0.000 0.534 73 K N 0.786 120.636 120.400 -0.918 0.000 2.209 73 K HA -0.068 4.270 4.320 0.030 0.000 0.204 73 K C 2.040 178.436 176.600 -0.340 0.000 1.048 73 K CA 1.255 57.041 56.287 -0.835 0.000 0.940 73 K CB -0.321 31.803 32.500 -0.627 0.000 0.729 73 K HN 0.305 nan 8.250 nan 0.000 0.451 74 V N 1.672 121.490 119.914 -0.160 0.000 2.379 74 V HA -0.196 3.943 4.120 0.030 0.000 0.245 74 V C 2.094 178.204 176.094 0.028 0.000 1.044 74 V CA 1.431 63.719 62.300 -0.020 0.000 1.036 74 V CB -0.349 31.497 31.823 0.039 0.000 0.664 74 V HN 0.274 nan 8.190 nan 0.000 0.453 75 L N -0.663 120.591 121.223 0.052 0.000 2.056 75 L HA -0.165 4.193 4.340 0.030 0.000 0.207 75 L C 2.486 179.398 176.870 0.070 0.000 1.078 75 L CA 1.189 56.113 54.840 0.140 0.000 0.749 75 L CB -0.701 41.483 42.059 0.208 0.000 0.901 75 L HN 0.352 nan 8.230 nan 0.000 0.433 76 L N -0.109 121.108 121.223 -0.010 0.000 2.012 76 L HA -0.220 4.138 4.340 0.030 0.000 0.210 76 L C 2.461 179.264 176.870 -0.112 0.000 1.073 76 L CA 1.899 56.701 54.840 -0.064 0.000 0.748 76 L CB -0.699 41.286 42.059 -0.123 0.000 0.891 76 L HN 0.231 nan 8.230 nan 0.000 0.431 77 C N 0.170 119.416 119.300 -0.091 0.000 2.446 77 C HA 0.061 4.539 4.460 0.030 0.000 0.279 77 C C 2.743 177.758 174.990 0.041 0.000 1.366 77 C CA 0.356 59.356 59.018 -0.030 0.000 1.763 77 C CB -1.890 25.831 27.740 -0.031 0.000 1.929 77 C HN 0.782 nan 8.230 nan 0.000 0.509 78 G N 0.648 109.469 108.800 0.035 0.000 2.418 78 G HA2 -0.050 3.928 3.960 0.030 0.000 0.217 78 G HA3 -0.050 3.928 3.960 0.030 0.000 0.217 78 G C 1.881 176.673 174.900 -0.181 0.000 1.158 78 G CA 0.987 46.124 45.100 0.062 0.000 0.771 78 G HN 0.580 nan 8.290 nan 0.000 0.545 79 A N 0.128 122.613 122.820 -0.559 0.000 1.902 79 A HA 0.080 4.418 4.320 0.030 0.000 0.217 79 A C 2.606 179.927 177.584 -0.438 0.000 1.181 79 A CA 1.798 53.186 52.037 -1.082 0.000 0.623 79 A CB -0.623 17.761 19.000 -1.027 0.000 0.818 79 A HN 0.252 nan 8.150 nan 0.000 0.443 80 V N 0.088 119.869 119.914 -0.222 0.000 2.295 80 V HA -0.267 3.871 4.120 0.030 0.000 0.246 80 V C 2.557 178.631 176.094 -0.033 0.000 1.049 80 V CA 2.029 64.272 62.300 -0.095 0.000 1.024 80 V CB -0.757 31.039 31.823 -0.044 0.000 0.648 80 V HN 0.577 nan 8.190 nan 0.000 0.447 81 L N 0.785 122.014 121.223 0.011 0.000 2.131 81 L HA -0.153 4.205 4.340 0.030 0.000 0.210 81 L C 2.701 179.587 176.870 0.027 0.000 1.092 81 L CA 1.744 56.613 54.840 0.049 0.000 0.759 81 L CB -0.676 41.432 42.059 0.082 0.000 0.903 81 L HN 0.568 nan 8.230 nan 0.000 0.435 82 S N -0.266 115.435 115.700 0.002 0.000 2.402 82 S HA -0.174 4.315 4.470 0.030 0.000 0.229 82 S C 2.051 176.672 174.600 0.036 0.000 1.021 82 S CA 0.678 58.914 58.200 0.059 0.000 0.974 82 S CB -0.276 63.018 63.200 0.157 0.000 0.800 82 S HN 0.383 nan 8.310 nan 0.000 0.484 83 R N 0.437 120.931 120.500 -0.010 0.000 2.090 83 R HA 0.132 4.490 4.340 0.030 0.000 0.228 83 R C 2.265 178.575 176.300 0.017 0.000 1.110 83 R CA 1.118 57.220 56.100 0.003 0.000 0.973 83 R CB -0.553 29.735 30.300 -0.019 0.000 0.869 83 R HN 0.332 nan 8.270 nan 0.000 0.440 84 V N 1.550 121.476 119.914 0.019 0.000 2.358 84 V HA -0.231 3.907 4.120 0.030 0.000 0.246 84 V C 1.446 177.555 176.094 0.025 0.000 1.047 84 V CA 1.879 64.195 62.300 0.026 0.000 1.035 84 V CB -0.385 31.459 31.823 0.034 0.000 0.658 84 V HN 0.251 nan 8.190 nan 0.000 0.452 85 D N 0.735 121.152 120.400 0.029 0.000 2.144 85 D HA -0.105 4.553 4.640 0.030 0.000 0.199 85 D C 1.994 178.312 176.300 0.031 0.000 0.984 85 D CA 1.629 55.647 54.000 0.030 0.000 0.834 85 D CB -0.223 40.600 40.800 0.039 0.000 0.955 85 D HN 0.479 nan 8.370 nan 0.000 0.465 86 A N -0.374 122.467 122.820 0.035 0.000 2.238 86 A HA 0.402 4.740 4.320 0.030 0.000 0.208 86 A C 1.745 179.346 177.584 0.028 0.000 1.177 86 A CA 0.991 53.049 52.037 0.035 0.000 0.804 86 A CB -0.259 18.767 19.000 0.043 0.000 0.823 86 A HN 0.239 nan 8.150 nan 0.000 0.482 87 G N -0.961 107.854 108.800 0.025 0.000 2.143 87 G HA2 -0.324 3.654 3.960 0.030 0.000 0.248 87 G HA3 -0.324 3.654 3.960 0.030 0.000 0.248 87 G C 0.582 175.495 174.900 0.022 0.000 0.991 87 G CA 0.687 45.800 45.100 0.022 0.000 0.689 87 G HN 0.599 nan 8.290 nan 0.000 0.522 88 Q N -0.856 118.958 119.800 0.023 0.000 2.392 88 Q HA 0.366 4.724 4.340 0.030 0.000 0.203 88 Q C 0.785 176.797 176.000 0.020 0.000 0.917 88 Q CA 1.022 56.839 55.803 0.022 0.000 0.939 88 Q CB 0.617 29.369 28.738 0.023 0.000 1.063 88 Q HN 0.555 nan 8.270 nan 0.000 0.516 89 E N 0.013 120.224 120.200 0.019 0.000 2.413 89 E HA 0.275 4.643 4.350 0.030 0.000 0.277 89 E C -1.795 174.819 176.600 0.023 0.000 0.958 89 E CA -0.579 55.833 56.400 0.020 0.000 0.779 89 E CB 1.411 31.119 29.700 0.015 0.000 1.278 89 E HN -0.168 nan 8.360 nan 0.000 0.456 90 Q N 1.942 121.757 119.800 0.024 0.000 2.337 90 Q HA 0.442 4.800 4.340 0.030 0.000 0.270 90 Q C 0.275 176.295 176.000 0.033 0.000 1.043 90 Q CA -0.319 55.500 55.803 0.027 0.000 0.794 90 Q CB 1.912 30.663 28.738 0.022 0.000 1.281 90 Q HN 0.630 nan 8.270 nan 0.000 0.446 91 L N 0.593 121.843 121.223 0.046 0.000 2.187 91 L HA -0.098 4.260 4.340 0.030 0.000 0.213 91 L C 1.558 178.457 176.870 0.048 0.000 1.100 91 L CA 1.564 56.444 54.840 0.067 0.000 0.765 91 L CB -0.073 42.042 42.059 0.092 0.000 0.904 91 L HN 0.925 nan 8.230 nan 0.000 0.437 92 G N -0.731 108.087 108.800 0.032 0.000 2.985 92 G HA2 -0.048 3.931 3.960 0.030 0.000 0.209 92 G HA3 -0.048 3.931 3.960 0.030 0.000 0.209 92 G C 0.769 175.674 174.900 0.008 0.000 1.165 92 G CA -0.457 44.654 45.100 0.019 0.000 0.776 92 G HN 0.163 nan 8.290 nan 0.000 0.541 93 R N 0.812 121.317 120.500 0.009 0.000 2.489 93 R HA 0.254 4.612 4.340 0.030 0.000 0.287 93 R C 0.188 176.477 176.300 -0.019 0.000 1.053 93 R CA -0.555 55.547 56.100 0.003 0.000 1.036 93 R CB 0.369 30.676 30.300 0.012 0.000 0.966 93 R HN 0.127 nan 8.270 nan 0.000 0.432 94 R N 5.052 125.529 120.500 -0.037 0.000 2.308 94 R HA 0.249 4.607 4.340 0.030 0.000 0.305 94 R C -0.613 175.602 176.300 -0.142 0.000 1.053 94 R CA -0.313 55.720 56.100 -0.112 0.000 0.957 94 R CB 0.623 30.831 30.300 -0.152 0.000 1.022 94 R HN 0.578 nan 8.270 nan 0.000 0.461 95 I N 4.605 125.089 120.570 -0.144 0.000 2.377 95 I HA 0.268 4.457 4.170 0.030 0.000 0.293 95 I C -0.006 176.049 176.117 -0.104 0.000 0.987 95 I CA -0.814 60.454 61.300 -0.053 0.000 1.185 95 I CB 1.432 39.453 38.000 0.035 0.000 1.341 95 I HN 0.544 nan 8.210 nan 0.000 0.455 96 H N 5.875 125.022 119.070 0.128 0.000 2.499 96 H HA 0.534 5.109 4.556 0.030 0.000 0.340 96 H C -1.113 174.311 175.328 0.159 0.000 1.148 96 H CA -0.175 55.909 56.048 0.060 0.000 1.215 96 H CB 2.049 31.806 29.762 -0.008 0.000 1.529 96 H HN 0.527 nan 8.280 nan 0.000 0.510 97 Y N -1.692 118.689 120.300 0.136 0.000 2.744 97 Y HA 0.619 5.187 4.550 0.031 0.000 0.330 97 Y C -0.942 174.996 175.900 0.064 0.000 1.263 97 Y CA -1.049 57.096 58.100 0.077 0.000 1.065 97 Y CB 0.718 39.206 38.460 0.048 0.000 1.306 97 Y HN 0.420 nan 8.280 nan 0.000 0.459 98 S N -0.520 115.298 115.700 0.196 0.000 2.745 98 S HA 0.213 4.702 4.470 0.030 0.000 0.306 98 S C 0.388 175.072 174.600 0.139 0.000 1.137 98 S CA -0.700 57.553 58.200 0.087 0.000 0.900 98 S CB 1.711 64.941 63.200 0.051 0.000 1.176 98 S HN 0.757 nan 8.310 nan 0.000 0.520 99 Q N 1.225 121.068 119.800 0.071 0.000 2.181 99 Q HA -0.139 4.220 4.340 0.030 0.000 0.205 99 Q C 1.137 177.175 176.000 0.063 0.000 0.980 99 Q CA 2.119 57.962 55.803 0.067 0.000 0.862 99 Q CB -0.598 28.159 28.738 0.032 0.000 0.905 99 Q HN 0.645 nan 8.270 nan 0.000 0.429 100 N N 0.373 119.103 118.700 0.051 0.000 2.223 100 N HA -0.123 4.635 4.740 0.030 0.000 0.185 100 N C 0.758 176.288 175.510 0.033 0.000 1.016 100 N CA 1.483 54.552 53.050 0.032 0.000 0.863 100 N CB -0.094 38.404 38.487 0.018 0.000 0.983 100 N HN 0.343 nan 8.380 nan 0.000 0.429 101 D N 0.154 120.594 120.400 0.068 0.000 2.323 101 D HA 0.015 4.673 4.640 0.030 0.000 0.209 101 D C 0.238 176.560 176.300 0.037 0.000 0.973 101 D CA 0.196 54.227 54.000 0.051 0.000 0.874 101 D CB 0.201 41.056 40.800 0.092 0.000 0.930 101 D HN 0.264 nan 8.370 nan 0.000 0.521 102 L N 1.876 123.136 121.223 0.061 0.000 2.455 102 L HA 0.083 4.441 4.340 0.030 0.000 0.272 102 L C 0.547 177.435 176.870 0.030 0.000 1.174 102 L CA -0.276 54.588 54.840 0.042 0.000 0.869 102 L CB 0.883 42.978 42.059 0.061 0.000 1.130 102 L HN -0.162 nan 8.230 nan 0.000 0.474 103 V N -0.172 119.759 119.914 0.028 0.000 3.158 103 V HA 0.547 4.685 4.120 0.030 0.000 0.315 103 V C -0.206 175.920 176.094 0.054 0.000 1.148 103 V CA -1.144 61.182 62.300 0.044 0.000 1.042 103 V CB 1.747 33.605 31.823 0.059 0.000 1.101 103 V HN 0.580 nan 8.190 nan 0.000 0.448 104 E N 0.781 121.025 120.200 0.074 0.000 2.413 104 E HA 0.198 4.566 4.350 0.030 0.000 0.263 104 E C -0.653 176.048 176.600 0.169 0.000 1.015 104 E CA 0.554 57.016 56.400 0.104 0.000 0.916 104 E CB -0.312 29.451 29.700 0.104 0.000 0.947 104 E HN 0.965 nan 8.360 nan 0.000 0.440 105 Y N 1.798 122.111 120.300 0.022 0.000 2.903 105 Y HA -0.271 4.297 4.550 0.030 0.000 0.119 105 Y C -0.981 174.928 175.900 0.014 0.000 1.882 105 Y CA 1.051 59.162 58.100 0.018 0.000 1.019 105 Y CB -1.233 37.239 38.460 0.021 0.000 1.646 105 Y HN 0.379 nan 8.280 nan 0.000 0.329 106 S N 6.116 121.619 115.700 -0.328 0.000 2.359 106 S HA 0.213 4.701 4.470 0.030 0.000 0.148 106 S C -1.333 173.096 174.600 -0.286 0.000 1.610 106 S CA -0.156 57.891 58.200 -0.254 0.000 1.274 106 S CB 1.291 64.428 63.200 -0.105 0.000 1.380 106 S HN 0.508 nan 8.310 nan 0.000 0.380 107 P HA -0.110 nan 4.420 nan 0.000 0.215 107 P C 1.252 178.467 177.300 -0.141 0.000 1.153 107 P CA 1.113 64.031 63.100 -0.304 0.000 0.853 107 P CB 0.140 31.617 31.700 -0.371 0.000 0.788 108 V N 0.449 120.304 119.914 -0.099 0.000 2.426 108 V HA -0.118 4.020 4.120 0.030 0.000 0.242 108 V C 2.930 179.086 176.094 0.103 0.000 1.036 108 V CA 2.402 64.713 62.300 0.019 0.000 1.044 108 V CB -2.070 29.770 31.823 0.028 0.000 0.688 108 V HN 0.223 nan 8.190 nan 0.000 0.462 109 T N -1.406 113.173 114.554 0.042 0.000 2.833 109 T HA -0.234 4.134 4.350 0.030 0.000 0.269 109 T C 1.591 176.406 174.700 0.192 0.000 1.054 109 T CA 1.698 63.867 62.100 0.114 0.000 1.135 109 T CB -0.430 68.351 68.868 -0.145 0.000 0.869 109 T HN 0.532 nan 8.240 nan 0.000 0.466 110 E N 1.083 121.316 120.200 0.054 0.000 2.268 110 E HA -0.054 4.315 4.350 0.030 0.000 0.195 110 E C 2.014 178.606 176.600 -0.014 0.000 0.995 110 E CA 0.722 57.145 56.400 0.037 0.000 0.836 110 E CB -0.004 29.683 29.700 -0.020 0.000 0.763 110 E HN 0.606 nan 8.360 nan 0.000 0.491 111 K N -0.305 120.036 120.400 -0.098 0.000 2.426 111 K HA 0.035 4.373 4.320 0.030 0.000 0.193 111 K C 0.729 177.044 176.600 -0.475 0.000 1.028 111 K CA 0.412 56.524 56.287 -0.291 0.000 1.047 111 K CB 0.407 32.666 32.500 -0.402 0.000 0.821 111 K HN 0.158 nan 8.250 nan 0.000 0.513 112 H N 0.117 119.233 119.070 0.076 0.000 2.512 112 H HA 0.175 4.749 4.556 0.030 0.000 0.276 112 H C 1.441 176.712 175.328 -0.096 0.000 1.126 112 H CA -0.152 55.923 56.048 0.044 0.000 1.060 112 H CB 0.360 30.187 29.762 0.109 0.000 1.646 112 H HN 0.046 nan 8.280 nan 0.000 0.571 113 L N 0.842 122.024 121.223 -0.069 0.000 2.043 113 L HA -0.200 4.158 4.340 0.030 0.000 0.212 113 L C 2.464 179.180 176.870 -0.256 0.000 1.075 113 L CA 2.284 56.954 54.840 -0.283 0.000 0.752 113 L CB -0.270 41.726 42.059 -0.105 0.000 0.891 113 L HN 0.335 nan 8.230 nan 0.000 0.432 114 T N -6.073 108.418 114.554 -0.106 0.000 3.065 114 T HA 0.010 4.378 4.350 0.030 0.000 0.252 114 T C 1.167 175.872 174.700 0.008 0.000 1.099 114 T CA 0.294 62.360 62.100 -0.056 0.000 1.063 114 T CB 0.030 68.877 68.868 -0.035 0.000 0.948 114 T HN 0.146 nan 8.240 nan 0.000 0.506 115 D N 1.287 121.708 120.400 0.034 0.000 2.338 115 D HA 0.332 4.990 4.640 0.030 0.000 0.208 115 D C 1.429 177.749 176.300 0.034 0.000 0.997 115 D CA 1.082 55.130 54.000 0.082 0.000 0.880 115 D CB 0.035 40.929 40.800 0.155 0.000 0.980 115 D HN 0.672 nan 8.370 nan 0.000 0.509 116 G N 0.545 109.315 108.800 -0.050 0.000 2.828 116 G HA2 -0.192 3.786 3.960 0.030 0.000 0.463 116 G HA3 -0.192 3.786 3.960 0.030 0.000 0.463 116 G C -0.532 174.349 174.900 -0.031 0.000 1.394 116 G CA -0.278 44.725 45.100 -0.161 0.000 0.862 116 G HN 0.102 nan 8.290 nan 0.000 0.540 117 M N 0.472 120.075 119.600 0.005 0.000 2.484 117 M HA 0.474 4.972 4.480 0.030 0.000 0.289 117 M C 0.612 176.868 176.300 -0.073 0.000 1.206 117 M CA -0.373 54.894 55.300 -0.055 0.000 0.892 117 M CB 2.690 35.285 32.600 -0.008 0.000 1.712 117 M HN 1.130 nan 8.290 nan 0.000 0.462 118 T N -1.164 113.340 114.554 -0.084 0.000 2.828 118 T HA 0.302 4.670 4.350 0.030 0.000 0.290 118 T C 1.101 175.774 174.700 -0.045 0.000 1.019 118 T CA -0.859 61.209 62.100 -0.054 0.000 1.031 118 T CB 0.914 69.763 68.868 -0.031 0.000 1.001 118 T HN 0.411 nan 8.240 nan 0.000 0.531 119 V N 1.429 121.329 119.914 -0.023 0.000 2.282 119 V HA -0.185 3.953 4.120 0.030 0.000 0.249 119 V C 3.012 179.090 176.094 -0.026 0.000 1.057 119 V CA 2.373 64.658 62.300 -0.024 0.000 1.032 119 V CB -1.024 30.803 31.823 0.007 0.000 0.645 119 V HN 0.962 nan 8.190 nan 0.000 0.447 120 R N 0.070 120.599 120.500 0.048 0.000 2.091 120 R HA -0.216 4.142 4.340 0.030 0.000 0.238 120 R C 2.261 178.568 176.300 0.012 0.000 1.136 120 R CA 2.134 58.324 56.100 0.150 0.000 0.959 120 R CB -0.242 30.182 30.300 0.207 0.000 0.856 120 R HN 0.637 nan 8.270 nan 0.000 0.437 121 E N 0.341 120.521 120.200 -0.032 0.000 2.153 121 E HA -0.174 4.194 4.350 0.030 0.000 0.194 121 E C 2.097 178.596 176.600 -0.169 0.000 0.988 121 E CA 1.200 57.547 56.400 -0.088 0.000 0.811 121 E CB -0.041 29.594 29.700 -0.108 0.000 0.746 121 E HN 0.372 nan 8.360 nan 0.000 0.466 122 L N 0.206 121.323 121.223 -0.176 0.000 2.056 122 L HA -0.200 4.158 4.340 0.030 0.000 0.207 122 L C 2.544 179.213 176.870 -0.334 0.000 1.078 122 L CA 0.740 55.453 54.840 -0.211 0.000 0.749 122 L CB -0.331 41.628 42.059 -0.166 0.000 0.901 122 L HN 0.303 nan 8.230 nan 0.000 0.433 123 C N -1.341 117.669 119.300 -0.483 0.000 2.429 123 C HA -0.174 4.304 4.460 0.030 0.000 0.277 123 C C 3.326 177.676 174.990 -1.068 0.000 1.262 123 C CA 1.284 59.791 59.018 -0.852 0.000 1.733 123 C CB -0.688 26.218 27.740 -1.390 0.000 2.010 123 C HN 0.587 nan 8.230 nan 0.000 0.483 124 S N 0.758 115.847 115.700 -1.018 0.000 2.356 124 S HA -0.136 4.352 4.470 0.030 0.000 0.223 124 S C 2.056 176.438 174.600 -0.363 0.000 1.032 124 S CA 1.732 59.498 58.200 -0.724 0.000 1.005 124 S CB -0.362 62.693 63.200 -0.242 0.000 0.867 124 S HN 0.600 nan 8.310 nan 0.000 0.449 125 A N 1.341 123.998 122.820 -0.272 0.000 1.902 125 A HA 0.193 4.531 4.320 0.030 0.000 0.217 125 A C 2.481 179.960 177.584 -0.174 0.000 1.181 125 A CA 1.927 53.862 52.037 -0.171 0.000 0.623 125 A CB -1.402 17.516 19.000 -0.136 0.000 0.818 125 A HN 0.786 nan 8.150 nan 0.000 0.443 126 A N -0.314 122.365 122.820 -0.236 0.000 1.873 126 A HA -0.034 4.304 4.320 0.030 0.000 0.215 126 A C 2.141 179.612 177.584 -0.189 0.000 1.186 126 A CA 1.590 53.504 52.037 -0.206 0.000 0.616 126 A CB -0.498 18.347 19.000 -0.259 0.000 0.823 126 A HN 0.491 nan 8.150 nan 0.000 0.442 127 I N -0.447 119.979 120.570 -0.240 0.000 2.339 127 I HA -0.139 4.049 4.170 0.030 0.000 0.245 127 I C 2.803 178.875 176.117 -0.074 0.000 1.096 127 I CA 1.692 62.901 61.300 -0.152 0.000 1.408 127 I CB -0.292 37.627 38.000 -0.136 0.000 1.092 127 I HN 0.527 nan 8.210 nan 0.000 0.423 128 T N -1.573 112.934 114.554 -0.079 0.000 2.978 128 T HA 0.026 4.394 4.350 0.030 0.000 0.262 128 T C 1.551 176.251 174.700 -0.001 0.000 1.063 128 T CA 0.605 62.696 62.100 -0.015 0.000 1.140 128 T CB 0.135 69.009 68.868 0.010 0.000 0.886 128 T HN 0.035 nan 8.240 nan 0.000 0.470 129 M N 0.548 120.140 119.600 -0.014 0.000 2.333 129 M HA 0.385 4.883 4.480 0.030 0.000 0.257 129 M C 1.675 178.032 176.300 0.095 0.000 1.078 129 M CA 0.550 55.868 55.300 0.030 0.000 1.005 129 M CB -0.216 32.379 32.600 -0.007 0.000 1.444 129 M HN 0.569 nan 8.290 nan 0.000 0.496 130 G N 2.162 110.996 108.800 0.056 0.000 2.225 130 G HA2 -0.230 3.748 3.960 0.030 0.000 0.267 130 G HA3 -0.230 3.748 3.960 0.030 0.000 0.267 130 G C -0.086 174.900 174.900 0.143 0.000 1.024 130 G CA 0.430 45.596 45.100 0.110 0.000 0.784 130 G HN 0.534 nan 8.290 nan 0.000 0.507 131 D N -0.011 120.396 120.400 0.011 0.000 2.382 131 D HA 0.105 4.763 4.640 0.030 0.000 0.259 131 D C 1.424 177.718 176.300 -0.010 0.000 1.224 131 D CA -0.272 53.697 54.000 -0.051 0.000 0.894 131 D CB 0.271 41.004 40.800 -0.112 0.000 1.127 131 D HN 0.190 nan 8.370 nan 0.000 0.487 132 N N 2.270 120.997 118.700 0.046 0.000 2.216 132 N HA -0.105 4.653 4.740 0.030 0.000 0.183 132 N C 1.516 177.054 175.510 0.046 0.000 1.017 132 N CA 0.900 54.000 53.050 0.084 0.000 0.861 132 N CB -0.036 38.532 38.487 0.135 0.000 0.986 132 N HN 0.424 nan 8.380 nan 0.000 0.428 133 T N 1.221 115.765 114.554 -0.017 0.000 2.821 133 T HA -0.014 4.354 4.350 0.030 0.000 0.267 133 T C 2.005 176.636 174.700 -0.116 0.000 1.046 133 T CA 1.168 63.230 62.100 -0.064 0.000 1.139 133 T CB -0.225 68.563 68.868 -0.133 0.000 0.871 133 T HN 0.304 nan 8.240 nan 0.000 0.454 134 A N 1.516 124.250 122.820 -0.142 0.000 1.908 134 A HA 0.085 4.423 4.320 0.030 0.000 0.218 134 A C 2.634 180.159 177.584 -0.099 0.000 1.181 134 A CA 1.909 53.847 52.037 -0.165 0.000 0.627 134 A CB -1.096 17.802 19.000 -0.170 0.000 0.818 134 A HN 0.509 nan 8.150 nan 0.000 0.445 135 A N 0.155 122.946 122.820 -0.047 0.000 1.902 135 A HA -0.201 4.137 4.320 0.030 0.000 0.217 135 A C 1.932 179.584 177.584 0.113 0.000 1.181 135 A CA 1.862 53.904 52.037 0.008 0.000 0.623 135 A CB -0.635 18.407 19.000 0.069 0.000 0.818 135 A HN 0.533 nan 8.150 nan 0.000 0.443 136 N N 0.123 118.923 118.700 0.166 0.000 2.166 136 N HA -0.079 4.679 4.740 0.030 0.000 0.186 136 N C 1.621 177.287 175.510 0.260 0.000 1.019 136 N CA 1.257 54.494 53.050 0.311 0.000 0.856 136 N CB -0.492 38.175 38.487 0.300 0.000 0.993 136 N HN 0.521 nan 8.380 nan 0.000 0.426 137 L N 0.332 121.605 121.223 0.083 0.000 2.056 137 L HA -0.089 4.269 4.340 0.030 0.000 0.207 137 L C 2.141 179.047 176.870 0.061 0.000 1.078 137 L CA 0.764 55.631 54.840 0.045 0.000 0.749 137 L CB -0.413 41.594 42.059 -0.086 0.000 0.901 137 L HN 0.122 nan 8.230 nan 0.000 0.433 138 L N -0.684 120.548 121.223 0.015 0.000 2.083 138 L HA -0.231 4.128 4.340 0.030 0.000 0.209 138 L C 2.530 179.411 176.870 0.018 0.000 1.083 138 L CA 1.062 55.897 54.840 -0.009 0.000 0.752 138 L CB -0.423 41.596 42.059 -0.068 0.000 0.899 138 L HN 0.252 nan 8.230 nan 0.000 0.433 139 L N -0.644 120.605 121.223 0.043 0.000 2.042 139 L HA -0.248 4.110 4.340 0.030 0.000 0.210 139 L C 2.637 179.536 176.870 0.048 0.000 1.076 139 L CA 1.670 56.475 54.840 -0.057 0.000 0.749 139 L CB -0.665 41.199 42.059 -0.324 0.000 0.893 139 L HN 0.300 nan 8.230 nan 0.000 0.432 140 T N -1.528 113.197 114.554 0.285 0.000 2.746 140 T HA -0.201 4.167 4.350 0.030 0.000 0.267 140 T C 1.872 176.666 174.700 0.156 0.000 1.039 140 T CA 1.888 64.184 62.100 0.326 0.000 1.142 140 T CB -0.440 68.596 68.868 0.279 0.000 0.866 140 T HN 0.588 nan 8.240 nan 0.000 0.444 141 T N 1.615 116.226 114.554 0.095 0.000 2.881 141 T HA -0.061 4.307 4.350 0.030 0.000 0.270 141 T C 1.879 176.598 174.700 0.032 0.000 1.068 141 T CA 1.202 63.335 62.100 0.054 0.000 1.131 141 T CB -0.793 68.092 68.868 0.029 0.000 0.871 141 T HN 0.685 nan 8.240 nan 0.000 0.479 142 I N -2.795 117.783 120.570 0.013 0.000 3.883 142 I HA 0.646 4.834 4.170 0.030 0.000 0.326 142 I C 1.522 177.642 176.117 0.005 0.000 1.283 142 I CA 0.060 61.352 61.300 -0.013 0.000 1.161 142 I CB -0.128 37.831 38.000 -0.068 0.000 1.012 142 I HN 0.359 nan 8.210 nan 0.000 0.421 143 G N 0.651 109.474 108.800 0.038 0.000 2.154 143 G HA2 0.110 4.088 3.960 0.030 0.000 0.186 143 G HA3 0.110 4.088 3.960 0.030 0.000 0.186 143 G C 0.688 175.616 174.900 0.047 0.000 1.000 143 G CA -0.297 44.836 45.100 0.055 0.000 0.664 143 G HN 1.447 nan 8.290 nan 0.000 0.513 144 G N -0.649 108.140 108.800 -0.017 0.000 2.782 144 G HA2 0.101 4.080 3.960 0.030 0.000 0.228 144 G HA3 0.101 4.080 3.960 0.030 0.000 0.228 144 G C -0.873 173.849 174.900 -0.295 0.000 1.372 144 G CA 0.253 45.220 45.100 -0.222 0.000 0.862 144 G HN 0.577 nan 8.290 nan 0.000 0.547 145 P HA -0.078 nan 4.420 nan 0.000 0.216 145 P C 1.890 179.109 177.300 -0.135 0.000 1.150 145 P CA 2.075 64.976 63.100 -0.331 0.000 0.843 145 P CB -0.062 31.404 31.700 -0.391 0.000 0.787 146 K N -0.586 119.770 120.400 -0.072 0.000 2.057 146 K HA -0.155 4.183 4.320 0.030 0.000 0.207 146 K C 2.080 178.683 176.600 0.005 0.000 1.049 146 K CA 1.181 57.458 56.287 -0.017 0.000 0.931 146 K CB -0.325 32.181 32.500 0.011 0.000 0.714 146 K HN 0.080 nan 8.250 nan 0.000 0.440 147 E N 0.523 120.726 120.200 0.005 0.000 2.152 147 E HA -0.128 4.241 4.350 0.030 0.000 0.192 147 E C 1.935 178.580 176.600 0.076 0.000 0.983 147 E CA 0.593 57.016 56.400 0.039 0.000 0.818 147 E CB -0.099 29.617 29.700 0.027 0.000 0.758 147 E HN 0.134 nan 8.360 nan 0.000 0.467 148 L N 0.959 122.203 121.223 0.035 0.000 2.056 148 L HA -0.099 4.259 4.340 0.030 0.000 0.207 148 L C 2.083 179.058 176.870 0.175 0.000 1.078 148 L CA 1.754 56.655 54.840 0.101 0.000 0.749 148 L CB -0.824 41.259 42.059 0.040 0.000 0.901 148 L HN 0.003 nan 8.230 nan 0.000 0.433 149 T N -0.143 114.466 114.554 0.091 0.000 2.746 149 T HA -0.134 4.234 4.350 0.030 0.000 0.267 149 T C 1.899 176.676 174.700 0.128 0.000 1.039 149 T CA 1.288 63.445 62.100 0.095 0.000 1.142 149 T CB -0.487 68.405 68.868 0.041 0.000 0.866 149 T HN 0.512 nan 8.240 nan 0.000 0.444 150 A N 1.022 123.909 122.820 0.113 0.000 1.930 150 A HA -0.004 4.335 4.320 0.030 0.000 0.217 150 A C 1.992 179.675 177.584 0.164 0.000 1.175 150 A CA 1.230 53.332 52.037 0.108 0.000 0.627 150 A CB -0.911 18.130 19.000 0.069 0.000 0.815 150 A HN 0.512 nan 8.150 nan 0.000 0.443 151 F N 0.697 120.682 119.950 0.059 0.000 2.134 151 F HA -0.139 4.406 4.527 0.030 0.000 0.299 151 F C 1.810 177.659 175.800 0.083 0.000 1.097 151 F CA 1.725 59.763 58.000 0.063 0.000 1.264 151 F CB -0.299 38.731 39.000 0.049 0.000 1.001 151 F HN 0.142 nan 8.300 nan 0.000 0.479 152 L N -0.520 120.718 121.223 0.026 0.000 2.056 152 L HA -0.245 4.113 4.340 0.030 0.000 0.207 152 L C 2.737 179.589 176.870 -0.031 0.000 1.078 152 L CA 1.611 56.412 54.840 -0.066 0.000 0.749 152 L CB -1.188 40.928 42.059 0.094 0.000 0.901 152 L HN 0.273 nan 8.230 nan 0.000 0.433 153 H N 0.856 119.922 119.070 -0.007 0.000 2.353 153 H HA -0.151 4.423 4.556 0.031 0.000 0.300 153 H C 1.808 177.151 175.328 0.024 0.000 1.090 153 H CA 1.900 57.970 56.048 0.036 0.000 1.327 153 H CB -0.018 29.713 29.762 -0.051 0.000 1.383 153 H HN 0.435 nan 8.280 nan 0.000 0.508 154 N N 0.172 118.941 118.700 0.114 0.000 2.453 154 N HA -0.094 4.664 4.740 0.030 0.000 0.183 154 N C 1.784 177.256 175.510 -0.064 0.000 1.041 154 N CA 0.872 53.950 53.050 0.048 0.000 0.900 154 N CB 0.010 38.508 38.487 0.020 0.000 0.961 154 N HN 0.485 nan 8.380 nan 0.000 0.443 155 M N -2.814 116.677 119.600 -0.182 0.000 2.431 155 M HA 0.393 4.891 4.480 0.030 0.000 0.237 155 M C 0.805 177.022 176.300 -0.138 0.000 1.130 155 M CA 0.294 55.470 55.300 -0.207 0.000 1.002 155 M CB 0.811 33.186 32.600 -0.375 0.000 1.524 155 M HN -0.011 nan 8.290 nan 0.000 0.482 156 G N 0.684 109.423 108.800 -0.102 0.000 2.179 156 G HA2 -0.219 3.759 3.960 0.030 0.000 0.220 156 G HA3 -0.219 3.759 3.960 0.030 0.000 0.220 156 G C -0.551 174.189 174.900 -0.266 0.000 0.990 156 G CA 0.105 45.095 45.100 -0.183 0.000 0.646 156 G HN 0.579 nan 8.290 nan 0.000 0.517 157 D N 0.303 120.627 120.400 -0.126 0.000 2.443 157 D HA 0.410 5.068 4.640 0.030 0.000 0.221 157 D C 0.982 177.287 176.300 0.009 0.000 1.097 157 D CA -0.422 53.526 54.000 -0.087 0.000 0.865 157 D CB -0.092 40.687 40.800 -0.034 0.000 1.034 157 D HN 0.547 nan 8.370 nan 0.000 0.511 158 H N 1.675 120.614 119.070 -0.219 0.000 2.526 158 H HA 0.079 4.654 4.556 0.031 0.000 0.274 158 H C 1.544 176.845 175.328 -0.045 0.000 0.999 158 H CA -0.011 55.900 56.048 -0.229 0.000 1.157 158 H CB 1.146 30.754 29.762 -0.256 0.000 1.407 158 H HN 0.309 nan 8.280 nan 0.000 0.568 159 V N -3.331 116.633 119.914 0.084 0.000 3.371 159 V HA 0.136 4.274 4.120 0.030 0.000 0.246 159 V C 0.920 177.045 176.094 0.050 0.000 1.303 159 V CA -0.142 62.195 62.300 0.062 0.000 1.156 159 V CB 0.534 32.380 31.823 0.039 0.000 0.929 159 V HN -0.020 nan 8.190 nan 0.000 0.459 160 T N 4.974 119.558 114.554 0.051 0.000 2.888 160 T HA 0.483 4.851 4.350 0.030 0.000 0.301 160 T C -0.010 174.721 174.700 0.052 0.000 1.001 160 T CA 0.198 62.329 62.100 0.051 0.000 1.147 160 T CB 0.071 68.980 68.868 0.068 0.000 0.931 160 T HN 0.842 nan 8.240 nan 0.000 0.541 161 R N 2.011 122.527 120.500 0.027 0.000 2.604 161 R HA 0.719 5.077 4.340 0.030 0.000 0.281 161 R C -1.904 174.377 176.300 -0.033 0.000 1.020 161 R CA -1.126 54.980 56.100 0.010 0.000 0.899 161 R CB 1.072 31.375 30.300 0.005 0.000 1.205 161 R HN 0.407 nan 8.270 nan 0.000 0.450 162 L N 1.831 123.017 121.223 -0.062 0.000 2.322 162 L HA 0.459 4.817 4.340 0.030 0.000 0.281 162 L C -0.821 175.956 176.870 -0.156 0.000 1.014 162 L CA 0.187 54.929 54.840 -0.162 0.000 0.815 162 L CB 2.075 43.990 42.059 -0.240 0.000 1.247 162 L HN 0.875 nan 8.230 nan 0.000 0.421 163 D N 1.791 122.092 120.400 -0.165 0.000 2.415 163 D HA 0.251 4.909 4.640 0.030 0.000 0.269 163 D C -0.014 176.232 176.300 -0.090 0.000 1.099 163 D CA 0.053 53.991 54.000 -0.103 0.000 0.865 163 D CB 0.592 41.359 40.800 -0.054 0.000 1.359 163 D HN 0.370 nan 8.370 nan 0.000 0.506 164 R N -0.710 119.707 120.500 -0.139 0.000 2.950 164 R HA 0.584 4.942 4.340 0.030 0.000 0.253 164 R C -1.187 175.020 176.300 -0.155 0.000 1.168 164 R CA -0.885 55.205 56.100 -0.017 0.000 1.014 164 R CB 1.262 31.583 30.300 0.036 0.000 1.228 164 R HN -0.079 nan 8.270 nan 0.000 0.487 165 W N -0.003 121.241 121.300 -0.094 0.000 2.492 165 W HA 0.332 5.010 4.660 0.031 0.000 0.373 165 W C 1.486 177.973 176.519 -0.053 0.000 1.323 165 W CA -0.542 56.758 57.345 -0.077 0.000 1.406 165 W CB 0.183 29.626 29.460 -0.029 0.000 1.398 165 W HN 0.497 nan 8.180 nan 0.000 0.671 166 E N 0.739 121.085 120.200 0.243 0.000 2.136 166 E HA -0.218 4.151 4.350 0.030 0.000 0.202 166 E C -0.467 176.211 176.600 0.130 0.000 1.019 166 E CA 2.029 58.534 56.400 0.175 0.000 0.819 166 E CB -1.478 28.346 29.700 0.206 0.000 0.739 166 E HN 0.273 nan 8.360 nan 0.000 0.458 167 P HA 0.038 nan 4.420 nan 0.000 0.234 167 P C 0.767 178.111 177.300 0.073 0.000 1.175 167 P CA 0.661 63.818 63.100 0.094 0.000 0.801 167 P CB 0.219 31.966 31.700 0.078 0.000 0.891 168 E N 1.127 121.370 120.200 0.072 0.000 2.160 168 E HA -0.151 4.218 4.350 0.030 0.000 0.195 168 E C 1.845 178.462 176.600 0.028 0.000 0.991 168 E CA 1.025 57.456 56.400 0.051 0.000 0.810 168 E CB -1.255 28.481 29.700 0.061 0.000 0.742 168 E HN 0.306 nan 8.360 nan 0.000 0.466 169 L N -0.771 120.456 121.223 0.006 0.000 2.549 169 L HA 0.014 4.373 4.340 0.030 0.000 0.229 169 L C 0.968 177.830 176.870 -0.013 0.000 1.158 169 L CA 1.394 56.203 54.840 -0.051 0.000 0.842 169 L CB -0.287 41.663 42.059 -0.181 0.000 0.952 169 L HN -0.026 nan 8.230 nan 0.000 0.452 170 N N 0.246 118.962 118.700 0.026 0.000 2.270 170 N HA -0.005 4.753 4.740 0.030 0.000 0.198 170 N C 1.081 176.613 175.510 0.037 0.000 1.117 170 N CA 0.218 53.295 53.050 0.045 0.000 0.845 170 N CB 0.161 38.686 38.487 0.064 0.000 0.980 170 N HN 0.616 nan 8.380 nan 0.000 0.486 171 E N 1.489 121.704 120.200 0.025 0.000 2.118 171 E HA -0.122 4.247 4.350 0.030 0.000 0.195 171 E C 0.570 177.182 176.600 0.020 0.000 0.992 171 E CA 0.804 57.217 56.400 0.022 0.000 0.804 171 E CB -0.092 29.617 29.700 0.016 0.000 0.741 171 E HN 0.316 nan 8.360 nan 0.000 0.458 172 A N 0.955 123.785 122.820 0.016 0.000 2.687 172 A HA -0.222 4.116 4.320 0.030 0.000 0.299 172 A C 0.301 177.889 177.584 0.007 0.000 1.497 172 A CA 0.374 52.420 52.037 0.016 0.000 0.751 172 A CB -2.479 16.543 19.000 0.036 0.000 1.048 172 A HN 0.284 nan 8.150 nan 0.000 0.464 173 I N 0.410 120.980 120.570 -0.001 0.000 2.648 173 I HA 0.117 4.305 4.170 0.030 0.000 0.284 173 I C -1.598 174.510 176.117 -0.015 0.000 1.153 173 I CA -1.533 59.764 61.300 -0.005 0.000 1.426 173 I CB 0.461 38.457 38.000 -0.006 0.000 1.381 173 I HN 0.186 nan 8.210 nan 0.000 0.571 174 P HA 0.017 nan 4.420 nan 0.000 0.265 174 P C -0.050 177.227 177.300 -0.037 0.000 1.193 174 P CA 0.373 63.456 63.100 -0.028 0.000 0.765 174 P CB 0.284 31.972 31.700 -0.020 0.000 0.823 175 N N -0.776 117.890 118.700 -0.057 0.000 2.936 175 N HA -0.184 4.574 4.740 0.030 0.000 0.236 175 N C -0.025 175.455 175.510 -0.051 0.000 0.930 175 N CA 1.130 54.145 53.050 -0.059 0.000 0.966 175 N CB -1.451 37.009 38.487 -0.045 0.000 1.090 175 N HN 0.523 nan 8.380 nan 0.000 0.592 176 D N 1.374 121.748 120.400 -0.044 0.000 2.351 176 D HA 0.152 4.810 4.640 0.030 0.000 0.251 176 D C 0.941 177.214 176.300 -0.045 0.000 1.137 176 D CA 0.263 54.241 54.000 -0.036 0.000 0.879 176 D CB 0.650 41.434 40.800 -0.026 0.000 1.181 176 D HN 0.178 nan 8.370 nan 0.000 0.448 177 E N 2.192 122.368 120.200 -0.039 0.000 2.474 177 E HA 0.042 4.410 4.350 0.030 0.000 0.194 177 E C 0.261 176.840 176.600 -0.036 0.000 1.041 177 E CA -0.066 56.310 56.400 -0.040 0.000 0.874 177 E CB 0.445 30.125 29.700 -0.032 0.000 0.914 177 E HN 0.283 nan 8.360 nan 0.000 0.498 178 R N 2.032 122.512 120.500 -0.033 0.000 2.570 178 R HA -0.037 4.321 4.340 0.030 0.000 0.277 178 R C -0.203 176.067 176.300 -0.050 0.000 1.039 178 R CA 0.374 56.452 56.100 -0.037 0.000 1.065 178 R CB 0.165 30.447 30.300 -0.031 0.000 0.964 178 R HN 0.096 nan 8.270 nan 0.000 0.428 179 D N 0.251 120.611 120.400 -0.067 0.000 2.772 179 D HA -0.155 4.503 4.640 0.030 0.000 0.233 179 D C -0.161 176.102 176.300 -0.062 0.000 1.143 179 D CA 1.731 55.678 54.000 -0.089 0.000 0.700 179 D CB -1.110 39.625 40.800 -0.109 0.000 1.076 179 D HN 0.740 nan 8.370 nan 0.000 0.430 180 T N -3.840 110.684 114.554 -0.050 0.000 2.930 180 T HA 0.720 5.088 4.350 0.030 0.000 0.290 180 T C 0.049 174.725 174.700 -0.040 0.000 1.052 180 T CA -0.500 61.567 62.100 -0.056 0.000 1.017 180 T CB 3.414 72.249 68.868 -0.056 0.000 1.137 180 T HN 0.027 nan 8.240 nan 0.000 0.511 181 T N 0.050 114.565 114.554 -0.065 0.000 2.804 181 T HA 0.681 5.049 4.350 0.030 0.000 0.290 181 T C -1.377 173.331 174.700 0.014 0.000 1.099 181 T CA -0.925 61.163 62.100 -0.021 0.000 1.011 181 T CB 1.478 70.342 68.868 -0.007 0.000 1.291 181 T HN 0.724 nan 8.240 nan 0.000 0.523 182 M N 2.095 121.735 119.600 0.066 0.000 2.456 182 M HA 0.365 4.863 4.480 0.030 0.000 0.324 182 M C -1.841 174.553 176.300 0.157 0.000 1.124 182 M CA -2.210 53.169 55.300 0.131 0.000 0.959 182 M CB 2.432 35.085 32.600 0.088 0.000 1.692 182 M HN 0.383 nan 8.290 nan 0.000 0.444 183 P HA -0.185 nan 4.420 nan 0.000 0.215 183 P C 0.973 178.333 177.300 0.101 0.000 1.157 183 P CA 1.729 64.942 63.100 0.188 0.000 0.874 183 P CB 0.058 31.846 31.700 0.146 0.000 0.790 184 A N -0.350 122.512 122.820 0.070 0.000 1.933 184 A HA -0.108 4.230 4.320 0.030 0.000 0.218 184 A C 2.313 179.910 177.584 0.022 0.000 1.175 184 A CA 2.114 54.167 52.037 0.027 0.000 0.628 184 A CB -1.571 17.439 19.000 0.017 0.000 0.814 184 A HN 0.205 nan 8.150 nan 0.000 0.444 185 A N -0.991 121.851 122.820 0.036 0.000 1.873 185 A HA -0.059 4.279 4.320 0.030 0.000 0.215 185 A C 2.168 179.778 177.584 0.044 0.000 1.186 185 A CA 2.157 54.207 52.037 0.022 0.000 0.616 185 A CB -0.487 18.527 19.000 0.024 0.000 0.823 185 A HN 0.558 nan 8.150 nan 0.000 0.442 186 M N 0.476 120.129 119.600 0.089 0.000 2.159 186 M HA -0.014 4.484 4.480 0.030 0.000 0.263 186 M C 2.077 178.424 176.300 0.079 0.000 1.063 186 M CA 1.672 57.043 55.300 0.118 0.000 1.110 186 M CB -0.715 32.020 32.600 0.225 0.000 1.374 186 M HN 0.361 nan 8.290 nan 0.000 0.411 187 A N -1.424 121.427 122.820 0.052 0.000 1.877 187 A HA -0.170 4.168 4.320 0.030 0.000 0.216 187 A C 2.348 179.938 177.584 0.009 0.000 1.186 187 A CA 2.313 54.360 52.037 0.016 0.000 0.620 187 A CB -1.579 17.409 19.000 -0.021 0.000 0.822 187 A HN 0.596 nan 8.150 nan 0.000 0.443 188 T N -1.611 112.943 114.554 -0.000 0.000 2.867 188 T HA -0.099 4.269 4.350 0.030 0.000 0.268 188 T C 1.873 176.568 174.700 -0.007 0.000 1.057 188 T CA 2.298 64.389 62.100 -0.014 0.000 1.136 188 T CB -0.485 68.363 68.868 -0.033 0.000 0.874 188 T HN 0.444 nan 8.240 nan 0.000 0.466 189 T N 1.932 116.491 114.554 0.009 0.000 2.812 189 T HA 0.052 4.421 4.350 0.030 0.000 0.264 189 T C 1.744 176.470 174.700 0.043 0.000 1.042 189 T CA 1.181 63.293 62.100 0.019 0.000 1.140 189 T CB -0.408 68.484 68.868 0.040 0.000 0.870 189 T HN 0.247 nan 8.240 nan 0.000 0.445 190 L N 1.569 122.825 121.223 0.055 0.000 2.046 190 L HA 0.040 4.399 4.340 0.030 0.000 0.208 190 L C 2.493 179.392 176.870 0.050 0.000 1.077 190 L CA 1.736 56.615 54.840 0.065 0.000 0.747 190 L CB -0.517 41.581 42.059 0.066 0.000 0.896 190 L HN 0.078 nan 8.230 nan 0.000 0.432 191 R N -0.376 120.142 120.500 0.030 0.000 2.081 191 R HA -0.194 4.165 4.340 0.030 0.000 0.235 191 R C 2.251 178.560 176.300 0.015 0.000 1.131 191 R CA 1.789 57.900 56.100 0.019 0.000 0.960 191 R CB -0.154 30.147 30.300 0.002 0.000 0.856 191 R HN 0.372 nan 8.270 nan 0.000 0.436 192 K N 0.310 120.716 120.400 0.010 0.000 2.057 192 K HA -0.119 4.220 4.320 0.030 0.000 0.207 192 K C 2.173 178.790 176.600 0.028 0.000 1.049 192 K CA 1.512 57.803 56.287 0.005 0.000 0.931 192 K CB -0.160 32.331 32.500 -0.016 0.000 0.714 192 K HN 0.217 nan 8.250 nan 0.000 0.440 193 L N 0.798 122.054 121.223 0.054 0.000 2.093 193 L HA -0.167 4.191 4.340 0.030 0.000 0.208 193 L C 2.220 179.130 176.870 0.067 0.000 1.085 193 L CA 1.080 55.971 54.840 0.086 0.000 0.755 193 L CB -0.292 41.841 42.059 0.122 0.000 0.904 193 L HN 0.173 nan 8.230 nan 0.000 0.435 194 L N -1.252 120.003 121.223 0.054 0.000 2.270 194 L HA -0.026 4.332 4.340 0.030 0.000 0.210 194 L C 2.034 178.914 176.870 0.018 0.000 1.104 194 L CA 1.426 56.291 54.840 0.043 0.000 0.804 194 L CB -0.372 41.719 42.059 0.054 0.000 0.937 194 L HN 0.409 nan 8.230 nan 0.000 0.450 195 T N -4.760 109.802 114.554 0.012 0.000 3.087 195 T HA 0.247 4.615 4.350 0.030 0.000 0.283 195 T C 0.806 175.504 174.700 -0.004 0.000 0.956 195 T CA 0.189 62.287 62.100 -0.003 0.000 0.894 195 T CB 0.258 69.119 68.868 -0.012 0.000 1.160 195 T HN 0.117 nan 8.240 nan 0.000 0.532 196 G N 0.670 109.472 108.800 0.003 0.000 2.535 196 G HA2 0.464 4.442 3.960 0.030 0.000 0.282 196 G HA3 0.464 4.442 3.960 0.030 0.000 0.282 196 G C 0.313 175.215 174.900 0.004 0.000 1.350 196 G CA -0.463 44.636 45.100 -0.001 0.000 1.039 196 G HN 0.153 nan 8.290 nan 0.000 0.509 197 E N -0.139 120.062 120.200 0.002 0.000 2.465 197 E HA 0.037 4.405 4.350 0.030 0.000 0.191 197 E C 2.129 178.740 176.600 0.018 0.000 1.053 197 E CA -0.469 55.935 56.400 0.007 0.000 0.869 197 E CB 0.292 29.993 29.700 0.002 0.000 0.977 197 E HN 0.314 nan 8.360 nan 0.000 0.483 198 L N 0.165 121.403 121.223 0.024 0.000 2.017 198 L HA -0.032 4.326 4.340 0.030 0.000 0.208 198 L C 0.651 177.567 176.870 0.076 0.000 1.073 198 L CA 1.436 56.304 54.840 0.046 0.000 0.745 198 L CB -0.307 41.779 42.059 0.045 0.000 0.894 198 L HN 0.048 nan 8.230 nan 0.000 0.432 199 L N -0.270 120.996 121.223 0.071 0.000 2.334 199 L HA 0.266 4.624 4.340 0.030 0.000 0.270 199 L C 0.689 177.580 176.870 0.035 0.000 1.018 199 L CA -0.653 54.227 54.840 0.067 0.000 0.811 199 L CB 1.512 43.613 42.059 0.070 0.000 1.271 199 L HN 0.142 nan 8.230 nan 0.000 0.443 200 T N -1.749 112.820 114.554 0.025 0.000 2.802 200 T HA 0.173 4.542 4.350 0.030 0.000 0.305 200 T C 1.266 175.964 174.700 -0.005 0.000 1.053 200 T CA -0.475 61.630 62.100 0.008 0.000 1.058 200 T CB 0.690 69.560 68.868 0.003 0.000 0.988 200 T HN 0.451 nan 8.240 nan 0.000 0.539 201 L N 1.183 122.399 121.223 -0.012 0.000 2.042 201 L HA -0.077 4.282 4.340 0.030 0.000 0.210 201 L C 3.151 179.999 176.870 -0.037 0.000 1.076 201 L CA 1.843 56.669 54.840 -0.023 0.000 0.749 201 L CB -1.045 41.000 42.059 -0.023 0.000 0.893 201 L HN 0.967 nan 8.230 nan 0.000 0.432 202 A N -1.041 121.757 122.820 -0.038 0.000 1.877 202 A HA -0.211 4.127 4.320 0.030 0.000 0.216 202 A C 2.506 180.040 177.584 -0.083 0.000 1.186 202 A CA 2.210 54.212 52.037 -0.058 0.000 0.620 202 A CB -0.673 18.299 19.000 -0.048 0.000 0.822 202 A HN 0.373 nan 8.150 nan 0.000 0.443 203 S N -0.821 114.844 115.700 -0.058 0.000 2.383 203 S HA -0.106 4.382 4.470 0.030 0.000 0.227 203 S C 2.077 176.636 174.600 -0.068 0.000 1.026 203 S CA 1.201 59.362 58.200 -0.065 0.000 0.981 203 S CB -0.272 62.922 63.200 -0.011 0.000 0.818 203 S HN 0.582 nan 8.310 nan 0.000 0.472 204 R N 0.774 121.252 120.500 -0.036 0.000 2.081 204 R HA -0.111 4.247 4.340 0.030 0.000 0.235 204 R C 2.558 178.827 176.300 -0.052 0.000 1.131 204 R CA 1.447 57.534 56.100 -0.022 0.000 0.960 204 R CB -0.275 30.018 30.300 -0.012 0.000 0.856 204 R HN 0.246 nan 8.270 nan 0.000 0.436 205 Q N 0.592 120.345 119.800 -0.079 0.000 2.119 205 Q HA -0.198 4.160 4.340 0.030 0.000 0.201 205 Q C 1.955 177.849 176.000 -0.177 0.000 0.972 205 Q CA 1.639 57.385 55.803 -0.094 0.000 0.847 205 Q CB -0.048 28.638 28.738 -0.086 0.000 0.903 205 Q HN 0.133 nan 8.270 nan 0.000 0.433 206 Q N -0.471 119.162 119.800 -0.279 0.000 2.084 206 Q HA -0.115 4.243 4.340 0.030 0.000 0.202 206 Q C 1.777 177.379 176.000 -0.663 0.000 0.978 206 Q CA 1.400 56.855 55.803 -0.579 0.000 0.844 206 Q CB -0.513 27.804 28.738 -0.701 0.000 0.898 206 Q HN 0.455 nan 8.270 nan 0.000 0.426 207 L N -0.149 120.894 121.223 -0.299 0.000 2.017 207 L HA -0.033 4.325 4.340 0.030 0.000 0.208 207 L C 2.209 179.116 176.870 0.060 0.000 1.073 207 L CA 1.668 56.504 54.840 -0.007 0.000 0.745 207 L CB -0.631 41.482 42.059 0.090 0.000 0.894 207 L HN 0.464 nan 8.230 nan 0.000 0.432 208 I N -0.933 119.652 120.570 0.025 0.000 2.394 208 I HA -0.252 3.936 4.170 0.030 0.000 0.251 208 I C 1.707 177.880 176.117 0.093 0.000 1.136 208 I CA 1.165 62.526 61.300 0.102 0.000 1.425 208 I CB -0.175 37.904 38.000 0.132 0.000 1.079 208 I HN 0.311 nan 8.210 nan 0.000 0.425 209 D N 0.219 120.608 120.400 -0.018 0.000 2.144 209 D HA -0.209 4.449 4.640 0.030 0.000 0.199 209 D C 1.868 178.201 176.300 0.055 0.000 0.984 209 D CA 1.095 55.078 54.000 -0.029 0.000 0.834 209 D CB -0.254 40.450 40.800 -0.159 0.000 0.955 209 D HN 0.429 nan 8.370 nan 0.000 0.465 210 W N 0.712 122.022 121.300 0.017 0.000 2.358 210 W HA 0.022 4.700 4.660 0.030 0.000 0.303 210 W C 2.298 178.812 176.519 -0.008 0.000 1.208 210 W CA 0.437 57.781 57.345 -0.001 0.000 1.274 210 W CB -0.874 28.580 29.460 -0.009 0.000 1.138 210 W HN 0.088 nan 8.180 nan 0.000 0.515 211 M N -0.398 119.340 119.600 0.230 0.000 2.229 211 M HA -0.162 4.336 4.480 0.030 0.000 0.264 211 M C 1.919 178.242 176.300 0.040 0.000 1.063 211 M CA 1.531 56.902 55.300 0.119 0.000 1.114 211 M CB -0.611 32.058 32.600 0.115 0.000 1.387 211 M HN -0.035 nan 8.290 nan 0.000 0.420 212 E N 0.615 120.826 120.200 0.018 0.000 2.208 212 E HA -0.095 4.273 4.350 0.030 0.000 0.193 212 E C 1.396 177.963 176.600 -0.054 0.000 0.988 212 E CA 0.901 57.239 56.400 -0.104 0.000 0.828 212 E CB 0.151 29.780 29.700 -0.118 0.000 0.763 212 E HN 0.460 nan 8.360 nan 0.000 0.478 213 A N 1.105 123.939 122.820 0.024 0.000 2.302 213 A HA 0.009 4.348 4.320 0.030 0.000 0.219 213 A C 0.211 177.813 177.584 0.031 0.000 1.243 213 A CA -0.156 51.903 52.037 0.036 0.000 0.856 213 A CB -0.124 18.928 19.000 0.086 0.000 0.893 213 A HN 0.166 nan 8.150 nan 0.000 0.491 214 D N 0.635 121.044 120.400 0.016 0.000 2.502 214 D HA 0.025 4.683 4.640 0.030 0.000 0.249 214 D C 0.775 177.077 176.300 0.003 0.000 1.188 214 D CA 0.515 54.522 54.000 0.010 0.000 0.890 214 D CB 0.669 41.468 40.800 -0.000 0.000 1.140 214 D HN 0.008 nan 8.370 nan 0.000 0.505 215 K N 2.979 123.386 120.400 0.013 0.000 2.358 215 K HA 0.082 4.420 4.320 0.030 0.000 0.197 215 K C 0.868 177.478 176.600 0.017 0.000 1.025 215 K CA 0.166 56.461 56.287 0.014 0.000 1.104 215 K CB 0.539 33.052 32.500 0.023 0.000 0.855 215 K HN 0.441 nan 8.250 nan 0.000 0.531 216 V N -3.395 116.528 119.914 0.015 0.000 3.159 216 V HA 0.491 4.629 4.120 0.030 0.000 0.333 216 V C 0.806 176.896 176.094 -0.007 0.000 1.424 216 V CA 0.030 62.337 62.300 0.011 0.000 1.125 216 V CB 0.479 32.320 31.823 0.029 0.000 1.075 216 V HN -0.022 nan 8.190 nan 0.000 0.482 217 A N 0.358 123.171 122.820 -0.011 0.000 2.594 217 A HA 0.670 5.008 4.320 0.030 0.000 0.287 217 A C 1.818 179.388 177.584 -0.024 0.000 1.227 217 A CA 0.517 52.543 52.037 -0.019 0.000 0.952 217 A CB -0.255 18.734 19.000 -0.019 0.000 1.161 217 A HN 0.666 nan 8.150 nan 0.000 0.524 218 G N 2.067 110.854 108.800 -0.022 0.000 2.469 218 G HA2 -0.181 3.797 3.960 0.030 0.000 0.219 218 G HA3 -0.181 3.797 3.960 0.030 0.000 0.219 218 G C 0.082 174.964 174.900 -0.030 0.000 1.150 218 G CA 1.497 46.582 45.100 -0.026 0.000 0.763 218 G HN 0.539 nan 8.290 nan 0.000 0.561 219 P HA 0.144 nan 4.420 nan 0.000 0.245 219 P C 1.077 178.357 177.300 -0.033 0.000 1.212 219 P CA 0.314 63.396 63.100 -0.031 0.000 0.774 219 P CB 0.205 31.889 31.700 -0.027 0.000 0.999 220 L N -1.037 120.166 121.223 -0.033 0.000 2.600 220 L HA 0.207 4.565 4.340 0.030 0.000 0.179 220 L C 2.515 179.363 176.870 -0.038 0.000 1.609 220 L CA -0.516 54.304 54.840 -0.034 0.000 3.107 220 L CB -1.061 40.980 42.059 -0.031 0.000 2.940 220 L HN -0.263 nan 8.230 nan 0.000 0.916 221 L N -0.228 120.976 121.223 -0.032 0.000 2.131 221 L HA -0.142 4.216 4.340 0.030 0.000 0.210 221 L C 2.740 179.580 176.870 -0.051 0.000 1.092 221 L CA 1.168 55.989 54.840 -0.031 0.000 0.759 221 L CB -0.510 41.548 42.059 -0.003 0.000 0.903 221 L HN 0.385 nan 8.230 nan 0.000 0.435 222 R N 0.036 120.507 120.500 -0.048 0.000 2.127 222 R HA -0.141 4.217 4.340 0.030 0.000 0.238 222 R C 2.511 178.768 176.300 -0.071 0.000 1.134 222 R CA 1.566 57.631 56.100 -0.059 0.000 0.975 222 R CB -0.364 29.905 30.300 -0.051 0.000 0.865 222 R HN 0.456 nan 8.270 nan 0.000 0.447 223 S N -0.431 115.230 115.700 -0.065 0.000 2.515 223 S HA 0.026 4.514 4.470 0.030 0.000 0.231 223 S C 1.564 176.109 174.600 -0.092 0.000 0.987 223 S CA 0.774 58.933 58.200 -0.069 0.000 0.936 223 S CB 0.425 63.592 63.200 -0.056 0.000 0.766 223 S HN 0.316 nan 8.310 nan 0.000 0.528 224 A N 0.040 122.793 122.820 -0.111 0.000 2.470 224 A HA 0.587 4.925 4.320 0.030 0.000 0.251 224 A C 0.221 177.664 177.584 -0.236 0.000 1.245 224 A CA -0.478 51.470 52.037 -0.149 0.000 0.932 224 A CB -0.017 18.907 19.000 -0.126 0.000 1.037 224 A HN 0.454 nan 8.150 nan 0.000 0.522 225 L N 1.804 122.889 121.223 -0.229 0.000 2.319 225 L HA 0.459 4.817 4.340 0.030 0.000 0.280 225 L C -2.455 174.185 176.870 -0.383 0.000 1.099 225 L CA -1.727 52.909 54.840 -0.340 0.000 0.828 225 L CB 0.576 42.528 42.059 -0.179 0.000 1.150 225 L HN 0.004 nan 8.230 nan 0.000 0.442 226 P HA 0.206 nan 4.420 nan 0.000 0.269 226 P C -1.021 176.173 177.300 -0.176 0.000 1.215 226 P CA -0.362 62.463 63.100 -0.458 0.000 0.780 226 P CB 0.575 31.875 31.700 -0.666 0.000 0.898 227 A N 2.035 124.820 122.820 -0.058 0.000 2.540 227 A HA 0.420 4.758 4.320 0.030 0.000 0.239 227 A C 1.514 179.178 177.584 0.133 0.000 1.061 227 A CA 0.825 52.876 52.037 0.024 0.000 0.758 227 A CB -1.247 17.758 19.000 0.007 0.000 0.991 227 A HN 0.883 nan 8.150 nan 0.000 0.502 228 G N 0.545 109.429 108.800 0.139 0.000 2.234 228 G HA2 -0.228 3.750 3.960 0.030 0.000 0.235 228 G HA3 -0.228 3.750 3.960 0.030 0.000 0.235 228 G C 0.012 175.040 174.900 0.213 0.000 0.997 228 G CA 0.217 45.409 45.100 0.153 0.000 0.623 228 G HN 0.753 nan 8.290 nan 0.000 0.514 229 W N 0.474 121.747 121.300 -0.045 0.000 2.161 229 W HA 0.711 5.386 4.660 0.024 0.000 0.344 229 W C 0.491 177.028 176.519 0.030 0.000 1.262 229 W CA -0.940 56.384 57.345 -0.035 0.000 1.270 229 W CB 0.205 29.599 29.460 -0.110 0.000 1.126 229 W HN 0.113 nan 8.180 nan 0.000 0.598 230 F N 3.843 123.862 119.950 0.116 0.000 2.399 230 F HA 0.670 5.214 4.527 0.029 0.000 0.334 230 F C -0.663 175.206 175.800 0.114 0.000 1.097 230 F CA -1.267 56.776 58.000 0.071 0.000 1.076 230 F CB 0.528 39.529 39.000 0.003 0.000 1.162 230 F HN 0.159 nan 8.300 nan 0.000 0.495 231 I N 4.415 124.594 120.570 -0.653 0.000 2.722 231 I HA 0.646 4.834 4.170 0.030 0.000 0.292 231 I C -1.908 173.857 176.117 -0.586 0.000 1.267 231 I CA -0.548 60.546 61.300 -0.344 0.000 1.036 231 I CB 1.760 39.710 38.000 -0.083 0.000 1.281 231 I HN 0.801 nan 8.210 nan 0.000 0.423 232 A N 5.654 128.344 122.820 -0.216 0.000 2.332 232 A HA 0.794 5.132 4.320 0.030 0.000 0.300 232 A C -1.567 176.030 177.584 0.022 0.000 1.153 232 A CA -0.388 51.603 52.037 -0.078 0.000 0.764 232 A CB 0.852 19.933 19.000 0.136 0.000 1.174 232 A HN 0.711 nan 8.150 nan 0.000 0.467 233 D N 0.974 121.375 120.400 0.002 0.000 2.626 233 D HA 0.764 5.422 4.640 0.030 0.000 0.278 233 D C -1.002 175.305 176.300 0.013 0.000 1.211 233 D CA -0.685 53.324 54.000 0.014 0.000 0.903 233 D CB 1.287 42.085 40.800 -0.003 0.000 1.408 233 D HN 0.266 nan 8.370 nan 0.000 0.454 234 K N -0.146 120.258 120.400 0.006 0.000 2.589 234 K HA 0.504 4.842 4.320 0.030 0.000 0.253 234 K C -1.336 175.261 176.600 -0.005 0.000 0.974 234 K CA -0.332 55.956 56.287 0.002 0.000 0.835 234 K CB 1.462 33.965 32.500 0.005 0.000 1.272 234 K HN 0.628 nan 8.250 nan 0.000 0.444 235 S N 1.402 117.099 115.700 -0.004 0.000 2.722 235 S HA 0.948 5.436 4.470 0.030 0.000 0.292 235 S C 0.106 174.723 174.600 0.028 0.000 1.135 235 S CA -0.389 57.809 58.200 -0.003 0.000 1.003 235 S CB 1.696 64.889 63.200 -0.012 0.000 1.067 235 S HN 0.784 nan 8.310 nan 0.000 0.546 236 G N -0.925 107.903 108.800 0.048 0.000 2.696 236 G HA2 0.761 4.739 3.960 0.030 0.000 0.295 236 G HA3 0.761 4.739 3.960 0.030 0.000 0.295 236 G C -1.429 173.518 174.900 0.077 0.000 1.398 236 G CA -0.511 44.642 45.100 0.087 0.000 0.920 236 G HN 1.265 nan 8.290 nan 0.000 0.492 237 A N -0.462 122.400 122.820 0.070 0.000 2.486 237 A HA 1.010 5.348 4.320 0.030 0.000 0.300 237 A C -0.004 177.618 177.584 0.064 0.000 1.048 237 A CA 0.023 52.094 52.037 0.055 0.000 0.696 237 A CB 1.931 20.939 19.000 0.014 0.000 1.278 237 A HN 2.071 nan 8.150 nan 0.000 0.405 241 R N 0.089 120.611 120.500 0.035 0.000 3.516 241 R HA -0.248 4.111 4.340 0.030 0.000 0.271 241 R C 0.660 176.990 176.300 0.050 0.000 1.098 241 R CA 0.950 57.072 56.100 0.038 0.000 0.732 241 R CB -1.871 28.449 30.300 0.034 0.000 1.152 241 R HN 1.020 nan 8.270 nan 0.000 0.455 242 G N -1.015 107.814 108.800 0.048 0.000 2.155 242 G HA2 -0.370 3.609 3.960 0.030 0.000 0.257 242 G HA3 -0.370 3.609 3.960 0.030 0.000 0.257 242 G C 0.096 175.043 174.900 0.078 0.000 0.983 242 G CA 0.385 45.518 45.100 0.056 0.000 0.676 242 G HN 0.438 nan 8.290 nan 0.000 0.528 243 S N -0.379 115.373 115.700 0.088 0.000 2.549 243 S HA 0.636 5.124 4.470 0.030 0.000 0.283 243 S C 0.389 175.059 174.600 0.115 0.000 1.320 243 S CA 0.231 58.505 58.200 0.124 0.000 1.058 243 S CB 1.770 65.045 63.200 0.125 0.000 0.882 243 S HN 0.771 nan 8.310 nan 0.000 0.498 244 R N 0.605 121.189 120.500 0.141 0.000 2.594 244 R HA 0.664 5.022 4.340 0.030 0.000 0.265 244 R C -0.597 175.775 176.300 0.119 0.000 1.070 244 R CA -0.038 56.124 56.100 0.103 0.000 0.909 244 R CB 1.513 31.849 30.300 0.059 0.000 1.243 244 R HN 0.869 nan 8.270 nan 0.000 0.455 245 G N 2.030 110.869 108.800 0.064 0.000 2.576 245 G HA2 0.617 4.595 3.960 0.030 0.000 0.290 245 G HA3 0.617 4.595 3.960 0.030 0.000 0.290 245 G C -1.861 172.947 174.900 -0.154 0.000 1.442 245 G CA -0.430 44.620 45.100 -0.083 0.000 0.792 245 G HN 0.658 nan 8.290 nan 0.000 0.491 246 I N 0.025 120.402 120.570 -0.321 0.000 2.787 246 I HA 0.638 4.826 4.170 0.030 0.000 0.294 246 I C -1.325 174.642 176.117 -0.250 0.000 1.365 246 I CA -1.329 59.852 61.300 -0.199 0.000 1.029 246 I CB 2.146 40.084 38.000 -0.104 0.000 1.313 246 I HN 0.736 nan 8.210 nan 0.000 0.431 247 I N 4.510 125.002 120.570 -0.130 0.000 2.569 247 I HA 1.002 5.191 4.170 0.030 0.000 0.296 247 I C -0.910 175.201 176.117 -0.010 0.000 1.028 247 I CA -0.390 60.864 61.300 -0.077 0.000 1.082 247 I CB 1.885 39.873 38.000 -0.019 0.000 1.264 247 I HN 0.657 nan 8.210 nan 0.000 0.429 248 A N 4.065 126.898 122.820 0.022 0.000 2.604 248 A HA 0.903 5.242 4.320 0.030 0.000 0.295 248 A C -1.331 176.322 177.584 0.116 0.000 1.067 248 A CA -0.479 51.599 52.037 0.068 0.000 0.683 248 A CB 1.644 20.684 19.000 0.068 0.000 1.281 248 A HN 1.304 nan 8.150 nan 0.000 0.407 249 A N 1.282 124.205 122.820 0.171 0.000 2.318 249 A HA 0.813 5.151 4.320 0.030 0.000 0.317 249 A C -0.469 177.326 177.584 0.352 0.000 1.159 249 A CA -0.310 51.869 52.037 0.236 0.000 0.799 249 A CB 0.321 19.465 19.000 0.240 0.000 1.194 249 A HN 2.132 nan 8.150 nan 0.000 0.479 250 L N 0.223 121.676 121.223 0.384 0.000 2.479 250 L HA 1.087 5.445 4.340 0.030 0.000 0.255 250 L C -0.224 176.902 176.870 0.426 0.000 1.026 250 L CA -0.627 54.487 54.840 0.458 0.000 0.842 250 L CB 2.050 44.347 42.059 0.397 0.000 1.444 250 L HN 1.261 nan 8.230 nan 0.000 0.409 251 G N 0.016 108.967 108.800 0.251 0.000 2.368 251 G HA2 0.513 4.491 3.960 0.030 0.000 0.293 251 G HA3 0.513 4.491 3.960 0.030 0.000 0.293 251 G C -3.447 170.915 174.900 -0.895 0.000 1.467 251 G CA -0.602 44.339 45.100 -0.265 0.000 0.804 251 G HN 0.554 nan 8.290 nan 0.000 0.535 255 G N 1.235 110.003 108.800 -0.053 0.000 2.153 255 G HA2 -0.316 3.662 3.960 0.030 0.000 0.252 255 G HA3 -0.316 3.662 3.960 0.030 0.000 0.252 255 G C 0.160 175.047 174.900 -0.022 0.000 0.994 255 G CA 0.559 45.710 45.100 0.085 0.000 0.698 255 G HN 0.179 nan 8.290 nan 0.000 0.521 256 K N 0.522 120.819 120.400 -0.172 0.000 2.427 256 K HA 0.599 4.937 4.320 0.030 0.000 0.252 256 K C -2.456 173.920 176.600 -0.373 0.000 0.931 256 K CA -2.072 53.981 56.287 -0.389 0.000 0.793 256 K CB 2.967 35.317 32.500 -0.250 0.000 1.211 256 K HN 0.012 nan 8.250 nan 0.000 0.426 257 P HA 0.130 nan 4.420 nan 0.000 0.279 257 P C -0.454 176.818 177.300 -0.047 0.000 1.239 257 P CA -0.274 62.724 63.100 -0.170 0.000 0.789 257 P CB 1.443 33.029 31.700 -0.191 0.000 0.933 258 S N 1.715 117.485 115.700 0.117 0.000 2.744 258 S HA 0.268 4.756 4.470 0.030 0.000 0.265 258 S C 0.498 175.168 174.600 0.116 0.000 1.065 258 S CA -0.474 57.794 58.200 0.113 0.000 1.191 258 S CB 0.365 63.653 63.200 0.147 0.000 1.150 258 S HN 0.411 nan 8.310 nan 0.000 0.646 259 R N 0.000 120.622 120.500 0.202 0.000 2.774 259 R HA 0.651 5.009 4.340 0.030 0.000 0.272 259 R C -1.682 174.703 176.300 0.142 0.000 1.000 259 R CA -0.658 55.501 56.100 0.098 0.000 0.906 259 R CB 1.740 32.021 30.300 -0.032 0.000 1.227 259 R HN 0.172 nan 8.270 nan 0.000 0.468 260 I N 1.619 122.225 120.570 0.060 0.000 2.441 260 I HA 0.414 4.602 4.170 0.030 0.000 0.295 260 I C -0.689 175.436 176.117 0.013 0.000 0.994 260 I CA -0.987 60.347 61.300 0.057 0.000 1.144 260 I CB 2.159 40.175 38.000 0.026 0.000 1.314 260 I HN 0.169 nan 8.210 nan 0.000 0.445 261 V N 6.842 126.773 119.914 0.029 0.000 2.588 261 V HA 0.492 4.630 4.120 0.030 0.000 0.304 261 V C -0.475 175.580 176.094 -0.065 0.000 1.042 261 V CA -0.669 61.615 62.300 -0.026 0.000 0.877 261 V CB 2.233 34.111 31.823 0.092 0.000 0.996 261 V HN 0.365 nan 8.190 nan 0.000 0.425 262 V N 6.088 125.914 119.914 -0.146 0.000 2.531 262 V HA 0.596 4.734 4.120 0.030 0.000 0.301 262 V C -0.617 175.366 176.094 -0.185 0.000 1.034 262 V CA -0.349 61.843 62.300 -0.180 0.000 0.865 262 V CB 1.936 33.690 31.823 -0.115 0.000 0.995 262 V HN 0.726 nan 8.190 nan 0.000 0.424 263 I N 5.164 125.559 120.570 -0.292 0.000 2.499 263 I HA 0.560 4.748 4.170 0.030 0.000 0.288 263 I C -1.457 174.387 176.117 -0.454 0.000 1.048 263 I CA -0.524 60.659 61.300 -0.195 0.000 1.062 263 I CB 2.068 40.043 38.000 -0.042 0.000 1.238 263 I HN 0.461 nan 8.210 nan 0.000 0.426 264 Y N 2.983 123.124 120.300 -0.264 0.000 2.512 264 Y HA 0.695 5.263 4.550 0.030 0.000 0.348 264 Y C 0.157 175.844 175.900 -0.356 0.000 0.990 264 Y CA -0.778 57.113 58.100 -0.348 0.000 1.033 264 Y CB 2.546 40.646 38.460 -0.600 0.000 1.259 264 Y HN 0.420 nan 8.280 nan 0.000 0.461 265 T N 0.717 115.353 114.554 0.137 0.000 2.923 265 T HA 0.667 5.035 4.350 0.030 0.000 0.311 265 T C -1.442 173.456 174.700 0.329 0.000 1.183 265 T CA -0.347 61.900 62.100 0.245 0.000 1.020 265 T CB 1.648 70.604 68.868 0.146 0.000 1.165 265 T HN 0.719 nan 8.240 nan 0.000 0.482 266 T N 0.879 115.641 114.554 0.347 0.000 2.889 266 T HA 0.604 4.972 4.350 0.030 0.000 0.315 266 T C 0.713 175.500 174.700 0.145 0.000 1.291 266 T CA 0.965 63.198 62.100 0.221 0.000 1.028 266 T CB 0.859 69.853 68.868 0.209 0.000 1.235 266 T HN 1.770 nan 8.240 nan 0.000 0.491 267 G N 1.790 110.646 108.800 0.094 0.000 2.213 267 G HA2 -0.190 3.788 3.960 0.030 0.000 0.226 267 G HA3 -0.190 3.788 3.960 0.030 0.000 0.226 267 G C 0.420 175.355 174.900 0.059 0.000 0.992 267 G CA 0.490 45.628 45.100 0.064 0.000 0.632 267 G HN 1.181 nan 8.290 nan 0.000 0.511 268 S N -0.092 115.649 115.700 0.068 0.000 2.576 268 S HA 0.463 4.951 4.470 0.030 0.000 0.276 268 S C 1.175 175.798 174.600 0.040 0.000 1.339 268 S CA 0.479 58.710 58.200 0.053 0.000 1.039 268 S CB 1.089 64.322 63.200 0.055 0.000 0.902 268 S HN 0.381 nan 8.310 nan 0.000 0.516 269 Q N 1.625 121.443 119.800 0.031 0.000 2.282 269 Q HA 0.262 4.620 4.340 0.030 0.000 0.206 269 Q C 0.531 176.543 176.000 0.020 0.000 0.878 269 Q CA -0.264 55.554 55.803 0.024 0.000 0.944 269 Q CB 0.511 29.261 28.738 0.020 0.000 1.100 269 Q HN 0.776 nan 8.270 nan 0.000 0.509 270 A N 1.321 124.154 122.820 0.022 0.000 2.366 270 A HA 0.249 4.588 4.320 0.030 0.000 0.249 270 A C 0.717 178.309 177.584 0.013 0.000 1.084 270 A CA -0.228 51.818 52.037 0.016 0.000 0.794 270 A CB 0.185 19.195 19.000 0.016 0.000 1.034 270 A HN 0.298 nan 8.150 nan 0.000 0.491 271 T N -0.566 113.993 114.554 0.008 0.000 2.802 271 T HA 0.204 4.572 4.350 0.030 0.000 0.305 271 T C 1.085 175.787 174.700 0.004 0.000 1.053 271 T CA 0.547 62.650 62.100 0.005 0.000 1.058 271 T CB 0.206 69.074 68.868 0.000 0.000 0.988 271 T HN 0.587 nan 8.240 nan 0.000 0.539 272 M N 0.803 120.403 119.600 0.000 0.000 2.117 272 M HA -0.059 4.439 4.480 0.030 0.000 0.262 272 M C 1.567 177.863 176.300 -0.007 0.000 1.065 272 M CA 1.717 57.015 55.300 -0.003 0.000 1.114 272 M CB -1.096 31.497 32.600 -0.010 0.000 1.361 272 M HN 0.712 nan 8.290 nan 0.000 0.408 273 D N -0.325 120.070 120.400 -0.009 0.000 2.117 273 D HA -0.185 4.473 4.640 0.030 0.000 0.197 273 D C 1.954 178.247 176.300 -0.011 0.000 0.987 273 D CA 1.443 55.436 54.000 -0.012 0.000 0.829 273 D CB -0.294 40.499 40.800 -0.011 0.000 0.961 273 D HN 0.465 nan 8.370 nan 0.000 0.460 274 E N 1.007 121.203 120.200 -0.007 0.000 2.072 274 E HA -0.100 4.268 4.350 0.030 0.000 0.191 274 E C 2.055 178.651 176.600 -0.006 0.000 0.985 274 E CA 1.011 57.407 56.400 -0.007 0.000 0.801 274 E CB 0.025 29.724 29.700 -0.002 0.000 0.750 274 E HN 0.134 nan 8.360 nan 0.000 0.452 275 R N 0.004 120.503 120.500 -0.000 0.000 2.081 275 R HA -0.069 4.289 4.340 0.030 0.000 0.235 275 R C 2.090 178.385 176.300 -0.008 0.000 1.131 275 R CA 1.412 57.514 56.100 0.003 0.000 0.960 275 R CB -0.335 29.973 30.300 0.014 0.000 0.856 275 R HN 0.209 nan 8.270 nan 0.000 0.436 276 N N 0.634 119.327 118.700 -0.012 0.000 2.120 276 N HA -0.148 4.610 4.740 0.030 0.000 0.188 276 N C 1.681 177.176 175.510 -0.026 0.000 1.024 276 N CA 1.236 54.275 53.050 -0.019 0.000 0.852 276 N CB -0.237 38.238 38.487 -0.020 0.000 1.003 276 N HN 0.215 nan 8.380 nan 0.000 0.424 277 R N 0.561 121.047 120.500 -0.025 0.000 2.091 277 R HA -0.051 4.307 4.340 0.030 0.000 0.238 277 R C 1.980 178.259 176.300 -0.036 0.000 1.136 277 R CA 1.018 57.100 56.100 -0.030 0.000 0.959 277 R CB -0.115 30.169 30.300 -0.026 0.000 0.856 277 R HN 0.315 nan 8.270 nan 0.000 0.437 278 Q N 0.453 120.233 119.800 -0.032 0.000 2.119 278 Q HA -0.089 4.269 4.340 0.030 0.000 0.201 278 Q C 2.197 178.166 176.000 -0.052 0.000 0.972 278 Q CA 1.274 57.052 55.803 -0.042 0.000 0.847 278 Q CB -0.147 28.572 28.738 -0.033 0.000 0.903 278 Q HN 0.428 nan 8.270 nan 0.000 0.433 279 I N 0.545 121.090 120.570 -0.041 0.000 2.315 279 I HA -0.233 3.955 4.170 0.030 0.000 0.248 279 I C 2.268 178.358 176.117 -0.045 0.000 1.117 279 I CA 0.956 62.230 61.300 -0.043 0.000 1.404 279 I CB -0.345 37.634 38.000 -0.035 0.000 1.071 279 I HN 0.053 nan 8.210 nan 0.000 0.419 280 A N 0.317 123.111 122.820 -0.044 0.000 1.933 280 A HA -0.213 4.126 4.320 0.030 0.000 0.218 280 A C 2.200 179.749 177.584 -0.058 0.000 1.175 280 A CA 1.556 53.563 52.037 -0.049 0.000 0.628 280 A CB -0.505 18.466 19.000 -0.049 0.000 0.814 280 A HN 0.429 nan 8.150 nan 0.000 0.444 281 E N -0.415 119.749 120.200 -0.060 0.000 2.106 281 E HA -0.130 4.238 4.350 0.030 0.000 0.192 281 E C 1.836 178.389 176.600 -0.079 0.000 0.984 281 E CA 1.093 57.452 56.400 -0.067 0.000 0.806 281 E CB -0.253 29.408 29.700 -0.065 0.000 0.750 281 E HN 0.708 nan 8.360 nan 0.000 0.458 282 I N 0.772 121.284 120.570 -0.096 0.000 2.226 282 I HA -0.190 3.998 4.170 0.030 0.000 0.245 282 I C 2.547 178.622 176.117 -0.069 0.000 1.100 282 I CA 1.181 62.398 61.300 -0.140 0.000 1.374 282 I CB -0.489 37.394 38.000 -0.196 0.000 1.057 282 I HN 0.158 nan 8.210 nan 0.000 0.413 283 G N 0.485 109.266 108.800 -0.031 0.000 2.440 283 G HA2 -0.272 3.706 3.960 0.030 0.000 0.218 283 G HA3 -0.272 3.706 3.960 0.030 0.000 0.218 283 G C 1.861 176.746 174.900 -0.026 0.000 1.154 283 G CA 0.855 45.958 45.100 0.004 0.000 0.767 283 G HN 0.496 nan 8.290 nan 0.000 0.552 284 A N 0.467 123.250 122.820 -0.062 0.000 1.940 284 A HA -0.035 4.303 4.320 0.030 0.000 0.219 284 A C 2.642 180.189 177.584 -0.062 0.000 1.176 284 A CA 2.384 54.368 52.037 -0.088 0.000 0.631 284 A CB -0.766 18.180 19.000 -0.090 0.000 0.814 284 A HN 0.446 nan 8.150 nan 0.000 0.446 285 S N -0.216 115.470 115.700 -0.024 0.000 2.368 285 S HA -0.117 4.371 4.470 0.030 0.000 0.224 285 S C 1.961 176.637 174.600 0.128 0.000 1.029 285 S CA 1.487 59.711 58.200 0.041 0.000 0.988 285 S CB -0.620 62.596 63.200 0.027 0.000 0.838 285 S HN 0.729 nan 8.310 nan 0.000 0.462 286 L N -0.002 121.301 121.223 0.133 0.000 2.201 286 L HA 0.151 4.509 4.340 0.030 0.000 0.212 286 L C 2.002 179.083 176.870 0.352 0.000 1.105 286 L CA 1.266 56.264 54.840 0.264 0.000 0.775 286 L CB -0.737 41.512 42.059 0.317 0.000 0.913 286 L HN 0.197 nan 8.230 nan 0.000 0.440 287 I N 0.676 121.348 120.570 0.171 0.000 2.252 287 I HA -0.193 3.995 4.170 0.030 0.000 0.245 287 I C 2.623 178.761 176.117 0.036 0.000 1.102 287 I CA 1.425 62.745 61.300 0.034 0.000 1.385 287 I CB -0.996 36.808 38.000 -0.327 0.000 1.064 287 I HN 0.510 nan 8.210 nan 0.000 0.414 288 K N 0.218 120.573 120.400 -0.076 0.000 2.097 288 K HA -0.178 4.160 4.320 0.030 0.000 0.206 288 K C 1.446 177.846 176.600 -0.332 0.000 1.049 288 K CA 1.301 57.440 56.287 -0.248 0.000 0.933 288 K CB 0.020 32.280 32.500 -0.400 0.000 0.717 288 K HN 0.398 nan 8.250 nan 0.000 0.442 289 H N -1.022 118.098 119.070 0.083 0.000 2.505 289 H HA -0.010 4.563 4.556 0.028 0.000 0.289 289 H C 0.238 175.701 175.328 0.225 0.000 1.052 289 H CA -0.385 55.705 56.048 0.070 0.000 1.156 289 H CB -0.171 29.536 29.762 -0.091 0.000 1.507 289 H HN 0.309 nan 8.280 nan 0.000 0.548 290 W N 0.000 121.391 121.300 0.151 0.000 2.388 290 W HA 0.000 4.678 4.660 0.030 0.000 0.303 290 W CA 0.000 57.462 57.345 0.194 0.000 1.226 290 W CB 0.000 29.630 29.460 0.283 0.000 1.126 290 W HN 0.000 nan 8.180 nan 0.000 0.535