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 2esl_1_F DATA FIRST_RESID 32 DATA SEQUENCE RGPSVTAKVF FDVRIGDKDV GRIVIGLFGK VVPKTVENFV ALATGEKGYG DATA SEQUENCE YKGSKFHRVI KDFMIQGGDI TTGDGTGGVS IYGETFPDEN FKLKHYGIGW DATA SEQUENCE VSMANAGPDT NGSQFFITLT KPTWLDGKHV VFGKVIDGMT VVHSIELQAT DATA SEQUENCE DGHDRPLTNC SIINSGKIDV KTPFVVEIAD W 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 32 R HA 0.000 nan 4.340 nan 0.000 0.208 32 R C 0.000 176.268 176.300 -0.054 0.000 0.893 32 R CA 0.000 56.164 56.100 0.107 0.000 0.921 32 R CB 0.000 30.329 30.300 0.048 0.000 0.687 33 G N 1.532 110.198 108.800 -0.223 0.000 2.340 33 G HA2 0.332 4.291 3.960 -0.000 0.000 0.300 33 G HA3 0.332 4.291 3.960 -0.000 0.000 0.300 33 G C -3.322 171.155 174.900 -0.705 0.000 1.488 33 G CA -0.868 43.697 45.100 -0.892 0.000 0.878 33 G HN -0.097 nan 8.290 nan 0.000 0.618 34 P HA 0.401 nan 4.420 nan 0.000 0.272 34 P C -0.230 177.032 177.300 -0.064 0.000 1.230 34 P CA -0.036 62.803 63.100 -0.435 0.000 0.788 34 P CB 1.307 32.536 31.700 -0.785 0.000 0.949 35 S N 0.135 115.902 115.700 0.111 0.000 2.525 35 S HA 0.313 4.782 4.470 -0.000 0.000 0.290 35 S C -0.050 174.537 174.600 -0.021 0.000 1.152 35 S CA -0.789 57.429 58.200 0.030 0.000 1.072 35 S CB 1.233 64.433 63.200 0.000 0.000 1.027 35 S HN 0.457 nan 8.310 nan 0.000 0.500 36 V N 3.357 122.991 119.914 -0.468 0.000 2.408 36 V HA 0.438 4.558 4.120 -0.000 0.000 0.267 36 V C 0.865 176.678 176.094 -0.468 0.000 1.047 36 V CA 0.257 62.128 62.300 -0.715 0.000 0.937 36 V CB 0.495 31.647 31.823 -1.118 0.000 0.999 36 V HN 1.062 nan 8.190 nan 0.000 0.472 37 T N 3.009 117.398 114.554 -0.274 0.000 3.001 37 T HA 0.701 5.051 4.350 -0.000 0.000 0.251 37 T C 0.521 175.160 174.700 -0.102 0.000 1.040 37 T CA 0.426 62.446 62.100 -0.133 0.000 0.985 37 T CB 0.315 69.148 68.868 -0.059 0.000 1.011 37 T HN 1.641 nan 8.240 nan 0.000 0.509 38 A N 0.501 123.238 122.820 -0.139 0.000 2.610 38 A HA 0.753 5.073 4.320 -0.000 0.000 0.291 38 A C -1.725 175.800 177.584 -0.099 0.000 1.086 38 A CA -1.147 50.842 52.037 -0.080 0.000 0.677 38 A CB 1.407 20.381 19.000 -0.043 0.000 1.278 38 A HN 0.226 nan 8.150 nan 0.000 0.414 39 K N 0.083 120.458 120.400 -0.042 0.000 2.426 39 K HA 0.704 5.024 4.320 -0.000 0.000 0.251 39 K C -1.542 175.051 176.600 -0.012 0.000 0.941 39 K CA -0.714 55.552 56.287 -0.034 0.000 0.808 39 K CB 2.695 35.197 32.500 0.004 0.000 1.265 39 K HN 0.399 nan 8.250 nan 0.000 0.432 40 V N 3.265 123.151 119.914 -0.047 0.000 2.680 40 V HA 0.544 4.663 4.120 -0.000 0.000 0.309 40 V C -1.002 174.975 176.094 -0.195 0.000 1.052 40 V CA -0.800 61.401 62.300 -0.165 0.000 0.908 40 V CB 1.248 32.948 31.823 -0.206 0.000 1.001 40 V HN 0.690 nan 8.190 nan 0.000 0.431 41 F N 2.818 122.598 119.950 -0.284 0.000 2.522 41 F HA 0.905 5.431 4.527 -0.001 0.000 0.324 41 F C -1.522 174.140 175.800 -0.231 0.000 1.077 41 F CA -1.304 56.553 58.000 -0.240 0.000 0.944 41 F CB 1.418 40.372 39.000 -0.076 0.000 1.175 41 F HN 0.228 nan 8.300 nan 0.000 0.468 42 F N 1.717 121.801 119.950 0.223 0.000 2.518 42 F HA 0.368 4.895 4.527 -0.000 0.000 0.323 42 F C -0.541 175.431 175.800 0.287 0.000 1.129 42 F CA -1.390 56.715 58.000 0.176 0.000 0.920 42 F CB 1.470 40.588 39.000 0.196 0.000 1.160 42 F HN 0.467 nan 8.300 nan 0.000 0.440 43 D N 2.960 123.650 120.400 0.482 0.000 2.249 43 D HA 0.424 5.064 4.640 -0.000 0.000 0.246 43 D C -0.543 175.909 176.300 0.253 0.000 1.114 43 D CA 0.034 54.230 54.000 0.327 0.000 0.854 43 D CB 2.430 43.399 40.800 0.282 0.000 1.132 43 D HN 0.121 nan 8.370 nan 0.000 0.461 44 V N 3.165 123.207 119.914 0.213 0.000 2.459 44 V HA 0.409 4.528 4.120 -0.000 0.000 0.295 44 V C 0.274 176.446 176.094 0.129 0.000 1.029 44 V CA -0.806 61.606 62.300 0.187 0.000 0.874 44 V CB 2.064 34.011 31.823 0.206 0.000 0.985 44 V HN 0.362 nan 8.190 nan 0.000 0.438 45 R N 4.583 125.150 120.500 0.112 0.000 2.437 45 R HA 0.663 5.002 4.340 -0.000 0.000 0.310 45 R C -1.338 175.008 176.300 0.076 0.000 0.955 45 R CA -0.598 55.551 56.100 0.081 0.000 0.851 45 R CB 1.256 31.597 30.300 0.068 0.000 1.161 45 R HN 0.726 nan 8.270 nan 0.000 0.446 46 I N 5.698 126.304 120.570 0.059 0.000 2.312 46 I HA 0.287 4.457 4.170 -0.000 0.000 0.290 46 I C 1.186 177.326 176.117 0.038 0.000 1.008 46 I CA 0.044 61.373 61.300 0.049 0.000 1.226 46 I CB 1.456 39.478 38.000 0.036 0.000 1.371 46 I HN 1.060 nan 8.210 nan 0.000 0.468 47 G N 5.959 114.782 108.800 0.037 0.000 2.634 47 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.318 47 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.318 47 G C 0.578 175.496 174.900 0.030 0.000 1.207 47 G CA 0.680 45.798 45.100 0.030 0.000 0.987 47 G HN 0.608 nan 8.290 nan 0.000 0.547 48 D N 1.700 122.115 120.400 0.026 0.000 2.348 48 D HA 0.138 4.777 4.640 -0.000 0.000 0.211 48 D C 0.827 177.143 176.300 0.027 0.000 0.998 48 D CA 0.718 54.733 54.000 0.025 0.000 0.873 48 D CB 0.169 40.981 40.800 0.020 0.000 0.925 48 D HN 0.273 nan 8.370 nan 0.000 0.524 49 K N 1.786 122.203 120.400 0.029 0.000 2.183 49 K HA 0.222 4.542 4.320 -0.000 0.000 0.274 49 K C -0.178 176.445 176.600 0.038 0.000 1.009 49 K CA -0.447 55.858 56.287 0.029 0.000 0.888 49 K CB 1.587 34.102 32.500 0.024 0.000 1.078 49 K HN -0.080 nan 8.250 nan 0.000 0.459 50 D N 2.337 122.760 120.400 0.039 0.000 2.348 50 D HA 0.035 4.675 4.640 -0.000 0.000 0.253 50 D C 1.010 177.338 176.300 0.046 0.000 1.161 50 D CA 0.020 54.049 54.000 0.049 0.000 0.876 50 D CB 1.426 42.254 40.800 0.047 0.000 1.160 50 D HN 0.287 nan 8.370 nan 0.000 0.459 51 V N -0.043 119.905 119.914 0.057 0.000 3.477 51 V HA 0.522 4.642 4.120 -0.000 0.000 0.297 51 V C 0.746 176.875 176.094 0.057 0.000 1.433 51 V CA 0.497 62.827 62.300 0.050 0.000 1.052 51 V CB 0.059 31.908 31.823 0.044 0.000 0.895 51 V HN 0.760 nan 8.190 nan 0.000 0.438 52 G N 0.744 109.586 108.800 0.070 0.000 2.373 52 G HA2 0.037 3.997 3.960 -0.000 0.000 0.634 52 G HA3 0.037 3.997 3.960 -0.000 0.000 0.634 52 G C -0.794 174.172 174.900 0.109 0.000 1.267 52 G CA -0.382 44.761 45.100 0.071 0.000 1.008 52 G HN 0.639 nan 8.290 nan 0.000 0.497 53 R N -0.474 120.087 120.500 0.102 0.000 2.445 53 R HA 0.709 5.049 4.340 -0.000 0.000 0.308 53 R C -0.236 176.151 176.300 0.145 0.000 0.961 53 R CA -0.889 55.300 56.100 0.148 0.000 0.862 53 R CB 0.770 31.127 30.300 0.095 0.000 1.144 53 R HN 0.491 nan 8.270 nan 0.000 0.447 54 I N 4.503 125.202 120.570 0.215 0.000 2.353 54 I HA 0.240 4.410 4.170 -0.000 0.000 0.293 54 I C -0.486 175.698 176.117 0.112 0.000 0.992 54 I CA -0.853 60.550 61.300 0.172 0.000 1.268 54 I CB 1.872 40.040 38.000 0.279 0.000 1.387 54 I HN 0.280 nan 8.210 nan 0.000 0.478 55 V N 7.736 127.675 119.914 0.043 0.000 2.384 55 V HA 0.451 4.571 4.120 -0.000 0.000 0.287 55 V C -0.021 176.035 176.094 -0.063 0.000 1.020 55 V CA -0.465 61.836 62.300 0.001 0.000 0.850 55 V CB 1.683 33.512 31.823 0.010 0.000 0.987 55 V HN 0.472 nan 8.190 nan 0.000 0.436 56 I N 3.731 124.233 120.570 -0.113 0.000 2.378 56 I HA 0.575 4.744 4.170 -0.000 0.000 0.291 56 I C 0.862 176.864 176.117 -0.191 0.000 0.992 56 I CA -0.320 60.877 61.300 -0.172 0.000 1.154 56 I CB 1.861 39.749 38.000 -0.187 0.000 1.315 56 I HN 0.712 nan 8.210 nan 0.000 0.448 57 G N 6.828 115.456 108.800 -0.287 0.000 2.372 57 G HA2 0.652 4.612 3.960 -0.000 0.000 0.283 57 G HA3 0.652 4.612 3.960 -0.000 0.000 0.283 57 G C -0.779 173.751 174.900 -0.617 0.000 1.177 57 G CA -0.393 44.465 45.100 -0.405 0.000 0.842 57 G HN 0.429 nan 8.290 nan 0.000 0.503 58 L N 0.888 121.782 121.223 -0.548 0.000 2.346 58 L HA 0.439 4.779 4.340 -0.000 0.000 0.274 58 L C -0.769 175.784 176.870 -0.530 0.000 1.007 58 L CA -0.784 53.784 54.840 -0.453 0.000 0.818 58 L CB 2.208 44.199 42.059 -0.113 0.000 1.284 58 L HN 0.436 nan 8.230 nan 0.000 0.424 59 F N 1.198 121.137 119.950 -0.019 0.000 2.509 59 F HA 0.265 4.792 4.527 -0.001 0.000 0.344 59 F C 1.505 177.327 175.800 0.035 0.000 1.197 59 F CA -0.587 57.406 58.000 -0.012 0.000 1.294 59 F CB 0.277 39.290 39.000 0.022 0.000 1.643 59 F HN 0.634 nan 8.300 nan 0.000 0.596 60 G N 1.224 110.087 108.800 0.105 0.000 2.448 60 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.219 60 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.219 60 G C 1.929 176.889 174.900 0.099 0.000 1.127 60 G CA 0.564 45.717 45.100 0.087 0.000 0.766 60 G HN 0.440 nan 8.290 nan 0.000 0.552 61 K N 0.749 121.219 120.400 0.117 0.000 2.296 61 K HA 0.081 4.401 4.320 -0.000 0.000 0.200 61 K C 2.016 178.696 176.600 0.133 0.000 1.048 61 K CA 0.982 57.334 56.287 0.110 0.000 0.966 61 K CB -0.260 32.303 32.500 0.106 0.000 0.754 61 K HN 0.251 nan 8.250 nan 0.000 0.466 62 V N 1.581 121.604 119.914 0.183 0.000 2.426 62 V HA -0.055 4.065 4.120 -0.000 0.000 0.242 62 V C 1.441 177.622 176.094 0.146 0.000 1.036 62 V CA 1.062 63.474 62.300 0.188 0.000 1.044 62 V CB 0.382 32.352 31.823 0.244 0.000 0.688 62 V HN 0.301 nan 8.190 nan 0.000 0.462 63 V N -1.970 118.044 119.914 0.166 0.000 2.384 63 V HA 0.413 4.533 4.120 -0.000 0.000 0.257 63 V C -1.647 174.515 176.094 0.114 0.000 0.969 63 V CA -1.405 60.976 62.300 0.135 0.000 0.910 63 V CB 0.627 32.554 31.823 0.174 0.000 1.150 63 V HN 0.190 nan 8.190 nan 0.000 0.481 64 P HA -0.179 nan 4.420 nan 0.000 0.215 64 P C 1.462 178.789 177.300 0.046 0.000 1.153 64 P CA 1.516 64.650 63.100 0.057 0.000 0.853 64 P CB 0.608 32.331 31.700 0.039 0.000 0.788 65 K N -0.610 119.807 120.400 0.029 0.000 2.103 65 K HA -0.057 4.263 4.320 -0.000 0.000 0.204 65 K C 1.987 178.604 176.600 0.029 0.000 1.052 65 K CA 1.594 57.880 56.287 -0.001 0.000 0.945 65 K CB -0.297 32.128 32.500 -0.125 0.000 0.722 65 K HN 0.023 nan 8.250 nan 0.000 0.443 66 T N 0.461 115.066 114.554 0.085 0.000 2.812 66 T HA -0.071 4.279 4.350 -0.000 0.000 0.264 66 T C 1.819 176.485 174.700 -0.058 0.000 1.042 66 T CA 1.050 63.215 62.100 0.108 0.000 1.140 66 T CB -0.010 68.947 68.868 0.148 0.000 0.870 66 T HN -0.031 nan 8.240 nan 0.000 0.445 67 V N 1.640 121.556 119.914 0.003 0.000 2.427 67 V HA -0.136 3.984 4.120 -0.000 0.000 0.248 67 V C 2.655 178.773 176.094 0.040 0.000 1.051 67 V CA 1.762 64.084 62.300 0.036 0.000 1.048 67 V CB -0.555 31.322 31.823 0.088 0.000 0.666 67 V HN 0.398 nan 8.190 nan 0.000 0.456 68 E N 1.258 121.466 120.200 0.013 0.000 2.058 68 E HA -0.259 4.091 4.350 -0.000 0.000 0.194 68 E C 1.920 178.449 176.600 -0.118 0.000 0.997 68 E CA 2.078 58.460 56.400 -0.030 0.000 0.801 68 E CB -0.588 29.118 29.700 0.009 0.000 0.746 68 E HN 0.648 nan 8.360 nan 0.000 0.450 69 N N -0.965 117.641 118.700 -0.158 0.000 2.069 69 N HA -0.179 4.561 4.740 -0.000 0.000 0.191 69 N C 1.678 177.138 175.510 -0.083 0.000 1.031 69 N CA 1.583 54.486 53.050 -0.245 0.000 0.852 69 N CB -0.579 37.764 38.487 -0.240 0.000 1.018 69 N HN 0.240 nan 8.380 nan 0.000 0.423 70 F N 0.478 120.345 119.950 -0.139 0.000 2.095 70 F HA -0.118 4.409 4.527 -0.000 0.000 0.298 70 F C 2.173 177.973 175.800 -0.001 0.000 1.104 70 F CA 1.171 59.158 58.000 -0.022 0.000 1.232 70 F CB -0.569 38.346 39.000 -0.141 0.000 0.987 70 F HN -0.075 nan 8.300 nan 0.000 0.475 71 V N 0.219 120.147 119.914 0.023 0.000 2.343 71 V HA -0.305 3.815 4.120 -0.000 0.000 0.247 71 V C 2.670 178.651 176.094 -0.188 0.000 1.051 71 V CA 1.743 63.989 62.300 -0.089 0.000 1.036 71 V CB -1.469 30.337 31.823 -0.029 0.000 0.654 71 V HN 0.474 nan 8.190 nan 0.000 0.451 72 A N -0.259 122.437 122.820 -0.206 0.000 1.902 72 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 72 A C 2.182 179.554 177.584 -0.352 0.000 1.181 72 A CA 1.780 53.655 52.037 -0.270 0.000 0.623 72 A CB -0.525 18.294 19.000 -0.302 0.000 0.818 72 A HN 0.513 nan 8.150 nan 0.000 0.443 73 L N -0.971 119.999 121.223 -0.423 0.000 2.201 73 L HA -0.128 4.212 4.340 -0.000 0.000 0.212 73 L C 2.998 179.557 176.870 -0.519 0.000 1.105 73 L CA 0.809 55.278 54.840 -0.618 0.000 0.775 73 L CB -0.463 40.990 42.059 -1.010 0.000 0.913 73 L HN 0.441 nan 8.230 nan 0.000 0.440 74 A N 0.199 122.820 122.820 -0.332 0.000 1.929 74 A HA -0.173 4.147 4.320 -0.000 0.000 0.216 74 A C 2.434 179.893 177.584 -0.208 0.000 1.176 74 A CA 2.017 53.958 52.037 -0.160 0.000 0.628 74 A CB -0.769 18.050 19.000 -0.302 0.000 0.816 74 A HN 0.483 nan 8.150 nan 0.000 0.444 75 T N -4.338 110.083 114.554 -0.222 0.000 3.014 75 T HA 0.345 4.695 4.350 -0.000 0.000 0.263 75 T C 1.495 176.093 174.700 -0.170 0.000 1.078 75 T CA 1.232 63.225 62.100 -0.178 0.000 1.135 75 T CB -0.256 68.522 68.868 -0.149 0.000 0.895 75 T HN 1.727 nan 8.240 nan 0.000 0.480 76 G N 2.440 111.104 108.800 -0.228 0.000 2.147 76 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.244 76 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.244 76 G C 0.489 175.237 174.900 -0.254 0.000 1.005 76 G CA 0.467 45.421 45.100 -0.243 0.000 0.713 76 G HN 0.825 nan 8.290 nan 0.000 0.515 77 E N -0.448 119.599 120.200 -0.255 0.000 2.516 77 E HA 0.027 4.377 4.350 -0.000 0.000 0.199 77 E C 1.433 177.875 176.600 -0.263 0.000 1.069 77 E CA 0.626 56.896 56.400 -0.216 0.000 0.876 77 E CB -0.007 29.586 29.700 -0.178 0.000 0.843 77 E HN 0.276 nan 8.360 nan 0.000 0.530 78 K N -0.065 120.081 120.400 -0.422 0.000 2.387 78 K HA 0.176 4.496 4.320 -0.000 0.000 0.203 78 K C 0.922 177.264 176.600 -0.430 0.000 1.030 78 K CA 0.436 56.439 56.287 -0.473 0.000 1.099 78 K CB 1.230 33.319 32.500 -0.685 0.000 0.863 78 K HN 0.317 nan 8.250 nan 0.000 0.529 79 G N 1.394 110.002 108.800 -0.319 0.000 2.176 79 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.232 79 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.232 79 G C -0.192 174.723 174.900 0.025 0.000 0.986 79 G CA 0.507 45.550 45.100 -0.094 0.000 0.643 79 G HN 0.363 nan 8.290 nan 0.000 0.522 80 Y N -2.868 117.370 120.300 -0.103 0.000 2.689 80 Y HA 0.771 5.321 4.550 -0.000 0.000 0.333 80 Y C 0.485 176.283 175.900 -0.170 0.000 1.208 80 Y CA -0.747 57.285 58.100 -0.114 0.000 1.055 80 Y CB 0.857 39.255 38.460 -0.103 0.000 1.304 80 Y HN 1.390 nan 8.280 nan 0.000 0.455 81 G N -0.524 108.270 108.800 -0.009 0.000 2.367 81 G HA2 0.113 4.073 3.960 -0.000 0.000 0.272 81 G HA3 0.113 4.073 3.960 -0.000 0.000 0.272 81 G C -1.332 173.478 174.900 -0.150 0.000 1.271 81 G CA -0.526 44.439 45.100 -0.225 0.000 0.893 81 G HN 0.556 nan 8.290 nan 0.000 0.485 82 Y N 0.689 120.955 120.300 -0.056 0.000 2.395 82 Y HA 0.238 4.788 4.550 -0.000 0.000 0.293 82 Y C 1.967 177.806 175.900 -0.103 0.000 1.123 82 Y CA 0.816 58.866 58.100 -0.084 0.000 1.227 82 Y CB -0.005 38.388 38.460 -0.111 0.000 1.012 82 Y HN 0.380 nan 8.280 nan 0.000 0.552 83 K N 0.308 120.745 120.400 0.062 0.000 2.491 83 K HA 0.153 4.473 4.320 -0.000 0.000 0.279 83 K C 1.209 177.819 176.600 0.017 0.000 1.026 83 K CA 1.133 57.438 56.287 0.030 0.000 1.070 83 K CB -0.205 32.305 32.500 0.016 0.000 0.887 83 K HN 0.517 nan 8.250 nan 0.000 0.481 84 G N 2.239 111.045 108.800 0.008 0.000 2.199 84 G HA2 -0.327 3.632 3.960 -0.000 0.000 0.254 84 G HA3 -0.327 3.632 3.960 -0.000 0.000 0.254 84 G C 0.105 174.996 174.900 -0.015 0.000 0.982 84 G CA 0.473 45.574 45.100 0.003 0.000 0.632 84 G HN 0.859 nan 8.290 nan 0.000 0.529 85 S N -0.118 115.564 115.700 -0.031 0.000 2.655 85 S HA 0.717 5.187 4.470 -0.000 0.000 0.265 85 S C 0.099 174.619 174.600 -0.133 0.000 1.240 85 S CA 0.548 58.711 58.200 -0.061 0.000 0.986 85 S CB 1.679 64.866 63.200 -0.022 0.000 0.985 85 S HN 1.271 nan 8.310 nan 0.000 0.562 86 K N -0.839 119.472 120.400 -0.148 0.000 2.444 86 K HA 0.549 4.869 4.320 -0.000 0.000 0.252 86 K C -1.721 174.728 176.600 -0.251 0.000 0.993 86 K CA -0.954 55.247 56.287 -0.143 0.000 0.847 86 K CB 0.737 33.234 32.500 -0.004 0.000 1.340 86 K HN 0.448 nan 8.250 nan 0.000 0.446 87 F N 3.480 123.401 119.950 -0.048 0.000 2.423 87 F HA 0.142 4.668 4.527 -0.000 0.000 0.356 87 F C 1.525 177.281 175.800 -0.073 0.000 1.170 87 F CA -0.297 57.636 58.000 -0.111 0.000 1.163 87 F CB 0.352 39.285 39.000 -0.112 0.000 1.318 87 F HN 0.658 nan 8.300 nan 0.000 0.569 88 H N 1.886 120.975 119.070 0.031 0.000 2.551 88 H HA 0.211 4.767 4.556 -0.000 0.000 0.266 88 H C 0.362 175.715 175.328 0.042 0.000 0.964 88 H CA 0.018 56.078 56.048 0.021 0.000 1.180 88 H CB 0.418 30.170 29.762 -0.016 0.000 1.408 88 H HN 0.484 nan 8.280 nan 0.000 0.563 89 R N 0.874 121.176 120.500 -0.330 0.000 2.515 89 R HA 0.492 4.832 4.340 -0.000 0.000 0.291 89 R C -2.166 174.061 176.300 -0.121 0.000 1.046 89 R CA -0.522 55.472 56.100 -0.176 0.000 0.914 89 R CB 2.207 32.370 30.300 -0.228 0.000 1.191 89 R HN 0.017 nan 8.270 nan 0.000 0.435 90 V N 6.707 126.597 119.914 -0.039 0.000 2.525 90 V HA 0.508 4.628 4.120 -0.000 0.000 0.299 90 V C -0.567 175.534 176.094 0.011 0.000 1.034 90 V CA -0.585 61.696 62.300 -0.033 0.000 0.863 90 V CB 1.975 33.783 31.823 -0.026 0.000 0.999 90 V HN 0.686 nan 8.190 nan 0.000 0.423 91 I N 4.444 125.032 120.570 0.030 0.000 2.468 91 I HA 0.379 4.549 4.170 -0.000 0.000 0.284 91 I C 0.136 176.325 176.117 0.120 0.000 1.038 91 I CA -0.680 60.687 61.300 0.111 0.000 1.083 91 I CB 1.773 39.926 38.000 0.255 0.000 1.223 91 I HN 0.567 nan 8.210 nan 0.000 0.443 92 K N 5.926 126.380 120.400 0.090 0.000 2.530 92 K HA -0.106 4.214 4.320 -0.000 0.000 0.280 92 K C -0.058 176.625 176.600 0.139 0.000 1.004 92 K CA 0.798 57.140 56.287 0.093 0.000 1.071 92 K CB 0.308 32.849 32.500 0.068 0.000 0.876 92 K HN 0.628 nan 8.250 nan 0.000 0.487 93 D N 2.043 122.530 120.400 0.146 0.000 3.012 93 D HA -0.237 4.403 4.640 -0.000 0.000 0.222 93 D C -0.301 176.167 176.300 0.280 0.000 1.167 93 D CA 1.416 55.520 54.000 0.174 0.000 0.854 93 D CB -1.020 39.864 40.800 0.140 0.000 1.107 93 D HN 0.557 nan 8.370 nan 0.000 0.421 94 F N -0.125 119.876 119.950 0.086 0.000 2.017 94 F HA 0.451 4.978 4.527 -0.000 0.000 0.245 94 F C -0.286 175.567 175.800 0.090 0.000 1.060 94 F CA 0.999 59.061 58.000 0.104 0.000 1.231 94 F CB 0.186 39.243 39.000 0.095 0.000 1.527 94 F HN -0.059 nan 8.300 nan 0.000 0.636 95 M N 1.365 120.755 119.600 -0.350 0.000 2.790 95 M HA 0.439 4.919 4.480 -0.000 0.000 0.272 95 M C -1.796 174.370 176.300 -0.223 0.000 1.168 95 M CA -1.012 54.064 55.300 -0.374 0.000 0.829 95 M CB 1.646 33.842 32.600 -0.673 0.000 1.675 95 M HN 0.222 nan 8.290 nan 0.000 0.505 96 I N -0.758 119.738 120.570 -0.122 0.000 2.441 96 I HA 0.808 4.977 4.170 -0.000 0.000 0.295 96 I C -1.157 174.955 176.117 -0.009 0.000 0.994 96 I CA -0.552 60.678 61.300 -0.117 0.000 1.144 96 I CB 1.958 39.804 38.000 -0.257 0.000 1.314 96 I HN 0.957 nan 8.210 nan 0.000 0.445 97 Q N 4.274 124.048 119.800 -0.043 0.000 2.340 97 Q HA 0.767 5.106 4.340 -0.000 0.000 0.268 97 Q C -0.970 174.867 176.000 -0.272 0.000 1.031 97 Q CA -0.647 55.064 55.803 -0.153 0.000 0.804 97 Q CB 2.324 30.885 28.738 -0.295 0.000 1.286 97 Q HN 1.091 nan 8.270 nan 0.000 0.448 98 G N 0.040 108.519 108.800 -0.535 0.000 2.827 98 G HA2 0.580 4.540 3.960 -0.000 0.000 0.296 98 G HA3 0.580 4.540 3.960 -0.000 0.000 0.296 98 G C 0.025 174.547 174.900 -0.631 0.000 1.362 98 G CA -0.276 44.386 45.100 -0.730 0.000 0.809 98 G HN 1.153 nan 8.290 nan 0.000 0.522 99 G N -0.535 108.036 108.800 -0.380 0.000 2.137 99 G HA2 -0.185 3.774 3.960 -0.000 0.000 0.237 99 G HA3 -0.185 3.774 3.960 -0.000 0.000 0.237 99 G C 0.044 175.090 174.900 0.243 0.000 1.002 99 G CA 0.586 45.756 45.100 0.118 0.000 0.702 99 G HN 0.907 nan 8.290 nan 0.000 0.515 100 D N 0.872 121.320 120.400 0.080 0.000 2.402 100 D HA 0.305 4.944 4.640 -0.000 0.000 0.235 100 D C 1.854 178.164 176.300 0.017 0.000 1.226 100 D CA -0.269 53.739 54.000 0.012 0.000 0.918 100 D CB -0.256 40.426 40.800 -0.197 0.000 1.043 100 D HN 0.625 nan 8.370 nan 0.000 0.506 101 I N 0.989 121.596 120.570 0.062 0.000 3.793 101 I HA 0.101 4.271 4.170 -0.000 0.000 0.315 101 I C 1.038 177.147 176.117 -0.013 0.000 1.275 101 I CA 0.003 61.327 61.300 0.039 0.000 1.214 101 I CB 0.074 38.105 38.000 0.052 0.000 1.018 101 I HN 0.222 nan 8.210 nan 0.000 0.439 102 T N -2.237 112.297 114.554 -0.033 0.000 3.422 102 T HA 0.128 4.478 4.350 -0.000 0.000 0.192 102 T C 1.623 176.291 174.700 -0.053 0.000 0.857 102 T CA 0.993 63.060 62.100 -0.055 0.000 1.400 102 T CB -0.599 68.228 68.868 -0.070 0.000 1.864 102 T HN 0.122 nan 8.240 nan 0.000 0.415 103 T N 0.989 115.508 114.554 -0.058 0.000 2.720 103 T HA 0.225 4.575 4.350 -0.000 0.000 0.268 103 T C 1.839 176.494 174.700 -0.075 0.000 1.037 103 T CA 2.043 64.106 62.100 -0.062 0.000 1.144 103 T CB -1.158 67.673 68.868 -0.062 0.000 0.864 103 T HN 1.195 nan 8.240 nan 0.000 0.444 104 G N 1.709 110.447 108.800 -0.104 0.000 2.213 104 G HA2 -0.249 3.710 3.960 -0.000 0.000 0.236 104 G HA3 -0.249 3.710 3.960 -0.000 0.000 0.236 104 G C 0.507 175.293 174.900 -0.191 0.000 0.991 104 G CA 0.538 45.565 45.100 -0.123 0.000 0.629 104 G HN 0.662 nan 8.290 nan 0.000 0.517 105 D N 0.032 120.311 120.400 -0.203 0.000 2.363 105 D HA 0.429 5.069 4.640 -0.000 0.000 0.214 105 D C 1.690 177.804 176.300 -0.311 0.000 1.093 105 D CA 0.584 54.466 54.000 -0.196 0.000 0.837 105 D CB -0.277 40.457 40.800 -0.110 0.000 0.948 105 D HN 1.604 nan 8.370 nan 0.000 0.507 106 G N -0.388 108.073 108.800 -0.566 0.000 2.179 106 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.220 106 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.220 106 G C 0.999 175.807 174.900 -0.154 0.000 0.990 106 G CA 0.424 45.164 45.100 -0.600 0.000 0.646 106 G HN 0.430 nan 8.290 nan 0.000 0.517 107 T N -0.277 114.204 114.554 -0.122 0.000 3.044 107 T HA 0.510 4.860 4.350 -0.000 0.000 0.250 107 T C 1.527 176.208 174.700 -0.031 0.000 1.081 107 T CA 1.741 63.815 62.100 -0.043 0.000 1.040 107 T CB -0.195 68.652 68.868 -0.035 0.000 0.962 107 T HN 1.006 nan 8.240 nan 0.000 0.506 108 G N -0.535 108.232 108.800 -0.056 0.000 3.039 108 G HA2 0.609 4.569 3.960 -0.000 0.000 0.159 108 G HA3 0.609 4.569 3.960 -0.000 0.000 0.159 108 G C 0.211 175.113 174.900 0.003 0.000 1.284 108 G CA -0.104 44.978 45.100 -0.030 0.000 0.996 108 G HN 0.796 nan 8.290 nan 0.000 0.592 109 G N -2.785 106.018 108.800 0.004 0.000 2.692 109 G HA2 0.388 4.348 3.960 -0.000 0.000 0.686 109 G HA3 0.388 4.348 3.960 -0.000 0.000 0.686 109 G C -1.041 173.886 174.900 0.045 0.000 1.243 109 G CA 0.015 45.141 45.100 0.044 0.000 0.782 109 G HN 1.677 nan 8.290 nan 0.000 0.625 110 V N 1.038 120.982 119.914 0.049 0.000 3.120 110 V HA 0.878 4.998 4.120 -0.000 0.000 0.303 110 V C 0.662 176.827 176.094 0.118 0.000 1.238 110 V CA 0.469 62.796 62.300 0.046 0.000 1.008 110 V CB 2.242 34.018 31.823 -0.079 0.000 1.064 110 V HN 2.358 nan 8.190 nan 0.000 0.434 111 S N 4.311 120.122 115.700 0.185 0.000 2.707 111 S HA 0.448 4.918 4.470 -0.000 0.000 0.276 111 S C 1.297 175.945 174.600 0.081 0.000 1.179 111 S CA 0.018 58.340 58.200 0.203 0.000 0.992 111 S CB 1.120 64.596 63.200 0.459 0.000 1.030 111 S HN 1.167 nan 8.310 nan 0.000 0.554 112 I N -2.290 118.190 120.570 -0.149 0.000 2.830 112 I HA 0.020 4.190 4.170 -0.000 0.000 0.263 112 I C 0.843 176.808 176.117 -0.253 0.000 1.230 112 I CA 0.922 62.080 61.300 -0.238 0.000 1.480 112 I CB -0.549 37.149 38.000 -0.503 0.000 1.095 112 I HN 0.587 nan 8.210 nan 0.000 0.455 113 Y N 2.431 122.722 120.300 -0.016 0.000 2.466 113 Y HA 0.573 5.123 4.550 -0.000 0.000 0.272 113 Y C 1.340 177.269 175.900 0.048 0.000 1.169 113 Y CA 0.001 58.091 58.100 -0.017 0.000 1.285 113 Y CB -0.203 38.208 38.460 -0.081 0.000 1.078 113 Y HN 0.411 nan 8.280 nan 0.000 0.523 114 G N -0.168 108.739 108.800 0.178 0.000 2.316 114 G HA2 -0.145 3.814 3.960 -0.000 0.000 0.349 114 G HA3 -0.145 3.814 3.960 -0.000 0.000 0.349 114 G C 0.345 175.327 174.900 0.136 0.000 1.274 114 G CA -0.371 44.810 45.100 0.136 0.000 1.018 114 G HN 0.110 nan 8.290 nan 0.000 0.486 115 E N -0.412 119.847 120.200 0.099 0.000 2.070 115 E HA -0.018 4.331 4.350 -0.000 0.000 0.197 115 E C 1.431 178.111 176.600 0.134 0.000 1.004 115 E CA 1.865 58.314 56.400 0.083 0.000 0.805 115 E CB -0.203 29.531 29.700 0.055 0.000 0.744 115 E HN 0.914 nan 8.360 nan 0.000 0.451 116 T N -1.357 113.296 114.554 0.165 0.000 2.883 116 T HA 0.547 4.897 4.350 -0.000 0.000 0.301 116 T C -0.722 174.151 174.700 0.289 0.000 1.158 116 T CA -1.126 61.080 62.100 0.176 0.000 1.007 116 T CB 1.546 70.459 68.868 0.075 0.000 1.186 116 T HN 0.171 nan 8.240 nan 0.000 0.499 117 F N -1.149 118.869 119.950 0.114 0.000 2.603 117 F HA 0.913 5.440 4.527 -0.000 0.000 0.317 117 F C -3.222 172.596 175.800 0.031 0.000 1.066 117 F CA -3.040 54.998 58.000 0.064 0.000 0.941 117 F CB 0.727 39.769 39.000 0.069 0.000 1.291 117 F HN 0.388 nan 8.300 nan 0.000 0.472 118 P HA 0.130 nan 4.420 nan 0.000 0.276 118 P C -1.153 176.091 177.300 -0.093 0.000 1.252 118 P CA -0.320 62.763 63.100 -0.027 0.000 0.802 118 P CB 0.583 32.293 31.700 0.016 0.000 1.035 119 D N 1.348 121.682 120.400 -0.111 0.000 2.349 119 D HA -0.051 4.589 4.640 -0.000 0.000 0.266 119 D C 1.142 177.302 176.300 -0.234 0.000 1.293 119 D CA 0.452 54.325 54.000 -0.211 0.000 0.926 119 D CB 0.456 41.137 40.800 -0.199 0.000 1.090 119 D HN 0.521 nan 8.370 nan 0.000 0.502 120 E N 2.948 123.043 120.200 -0.175 0.000 2.007 120 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 120 E C 0.197 176.678 176.600 -0.197 0.000 0.999 120 E CA 1.170 57.504 56.400 -0.109 0.000 0.811 120 E CB 0.327 30.024 29.700 -0.005 0.000 0.762 120 E HN 0.639 nan 8.360 nan 0.000 0.450 121 N N -2.891 115.623 118.700 -0.310 0.000 2.934 121 N HA 0.166 4.905 4.740 -0.000 0.000 0.253 121 N C -1.303 173.888 175.510 -0.531 0.000 1.466 121 N CA -0.682 52.173 53.050 -0.326 0.000 0.858 121 N CB 0.230 38.660 38.487 -0.094 0.000 1.459 121 N HN -0.010 nan 8.380 nan 0.000 0.532 122 F N -0.327 119.643 119.950 0.033 0.000 2.881 122 F HA 0.471 4.998 4.527 -0.000 0.000 0.343 122 F C 1.356 177.158 175.800 0.004 0.000 1.233 122 F CA -0.643 57.368 58.000 0.019 0.000 1.262 122 F CB 0.666 39.675 39.000 0.016 0.000 0.980 122 F HN 0.362 nan 8.300 nan 0.000 0.506 123 K N 0.367 120.842 120.400 0.124 0.000 2.057 123 K HA -0.001 4.318 4.320 -0.000 0.000 0.206 123 K C 0.639 177.340 176.600 0.168 0.000 1.050 123 K CA 0.943 57.297 56.287 0.112 0.000 0.935 123 K CB 0.092 32.649 32.500 0.095 0.000 0.715 123 K HN 0.293 nan 8.250 nan 0.000 0.439 124 L N 1.618 122.915 121.223 0.122 0.000 2.395 124 L HA 0.138 4.478 4.340 -0.000 0.000 0.269 124 L C 0.012 176.706 176.870 -0.294 0.000 1.133 124 L CA -0.446 54.394 54.840 -0.000 0.000 0.812 124 L CB 0.819 42.868 42.059 -0.016 0.000 1.125 124 L HN -0.127 nan 8.230 nan 0.000 0.452 125 K N -0.262 119.631 120.400 -0.845 0.000 2.280 125 K HA 0.403 4.722 4.320 -0.000 0.000 0.234 125 K C -0.917 174.893 176.600 -1.317 0.000 1.028 125 K CA -0.737 54.941 56.287 -1.016 0.000 0.882 125 K CB 0.859 32.764 32.500 -0.992 0.000 1.194 125 K HN 0.322 nan 8.250 nan 0.000 0.458 126 H N 1.343 119.985 119.070 -0.713 0.000 2.982 126 H HA 0.118 4.674 4.556 -0.000 0.000 0.261 126 H C -0.173 174.792 175.328 -0.605 0.000 1.603 126 H CA 0.054 55.783 56.048 -0.532 0.000 1.398 126 H CB -0.315 29.287 29.762 -0.265 0.000 1.693 126 H HN 0.523 nan 8.280 nan 0.000 0.535 127 Y N 0.951 120.802 120.300 -0.749 0.000 2.439 127 Y HA 0.085 4.634 4.550 -0.001 0.000 0.292 127 Y C 1.783 177.524 175.900 -0.266 0.000 1.130 127 Y CA 0.844 58.587 58.100 -0.595 0.000 1.254 127 Y CB 0.457 38.389 38.460 -0.880 0.000 1.000 127 Y HN 0.685 nan 8.280 nan 0.000 0.554 128 G N -1.173 107.633 108.800 0.011 0.000 2.364 128 G HA2 0.309 4.269 3.960 -0.000 0.000 0.286 128 G HA3 0.309 4.269 3.960 -0.000 0.000 0.286 128 G C -1.675 173.443 174.900 0.364 0.000 1.241 128 G CA -1.099 44.128 45.100 0.212 0.000 0.887 128 G HN -0.181 nan 8.290 nan 0.000 0.484 129 I N 1.731 122.470 120.570 0.282 0.000 2.648 129 I HA 0.429 4.598 4.170 -0.000 0.000 0.284 129 I C 1.533 177.787 176.117 0.229 0.000 1.153 129 I CA 1.725 63.154 61.300 0.217 0.000 1.426 129 I CB 0.857 38.930 38.000 0.122 0.000 1.381 129 I HN 1.835 nan 8.210 nan 0.000 0.571 130 G N 3.589 112.472 108.800 0.139 0.000 2.157 130 G HA2 -0.234 3.725 3.960 -0.000 0.000 0.239 130 G HA3 -0.234 3.725 3.960 -0.000 0.000 0.239 130 G C -0.277 174.518 174.900 -0.175 0.000 0.982 130 G CA -0.649 44.433 45.100 -0.030 0.000 0.650 130 G HN 0.478 nan 8.290 nan 0.000 0.527 131 W N -0.278 121.000 121.300 -0.037 0.000 2.251 131 W HA 0.593 5.252 4.660 -0.001 0.000 0.329 131 W C 0.385 176.758 176.519 -0.242 0.000 1.234 131 W CA -0.550 56.732 57.345 -0.104 0.000 1.228 131 W CB 1.306 30.723 29.460 -0.072 0.000 1.135 131 W HN 0.137 nan 8.180 nan 0.000 0.576 132 V N 2.810 122.574 119.914 -0.251 0.000 2.495 132 V HA 0.648 4.768 4.120 -0.000 0.000 0.298 132 V C -0.233 175.309 176.094 -0.920 0.000 1.031 132 V CA -0.807 61.143 62.300 -0.583 0.000 0.871 132 V CB 1.225 32.589 31.823 -0.764 0.000 0.988 132 V HN 0.514 nan 8.190 nan 0.000 0.432 133 S N 4.566 119.794 115.700 -0.788 0.000 2.579 133 S HA 0.714 5.184 4.470 -0.000 0.000 0.272 133 S C -1.055 173.602 174.600 0.096 0.000 1.141 133 S CA -0.787 57.136 58.200 -0.461 0.000 0.843 133 S CB 1.752 64.581 63.200 -0.617 0.000 1.122 133 S HN 0.513 nan 8.310 nan 0.000 0.468 134 M N 3.149 123.060 119.600 0.519 0.000 2.180 134 M HA 0.438 4.918 4.480 -0.000 0.000 0.358 134 M C 0.603 177.356 176.300 0.756 0.000 1.233 134 M CA -0.382 55.291 55.300 0.621 0.000 1.114 134 M CB 0.379 33.241 32.600 0.436 0.000 1.594 134 M HN 0.823 nan 8.290 nan 0.000 0.467 135 A N 4.558 127.799 122.820 0.703 0.000 2.366 135 A HA 0.561 4.881 4.320 -0.000 0.000 0.249 135 A C 0.260 178.118 177.584 0.457 0.000 1.084 135 A CA -0.202 52.197 52.037 0.604 0.000 0.794 135 A CB 0.170 19.413 19.000 0.405 0.000 1.034 135 A HN 0.980 nan 8.150 nan 0.000 0.491 136 N N -2.089 116.843 118.700 0.388 0.000 3.364 136 N HA 0.594 5.334 4.740 -0.000 0.000 0.294 136 N C -0.888 174.719 175.510 0.161 0.000 1.562 136 N CA -0.055 53.118 53.050 0.205 0.000 0.862 136 N CB 1.087 39.631 38.487 0.095 0.000 1.691 136 N HN 0.865 nan 8.380 nan 0.000 0.572 137 A N -0.830 122.046 122.820 0.094 0.000 3.129 137 A HA 0.802 5.122 4.320 -0.000 0.000 0.282 137 A C 0.634 178.247 177.584 0.049 0.000 0.948 137 A CA 0.159 52.243 52.037 0.078 0.000 1.027 137 A CB -1.208 17.833 19.000 0.068 0.000 1.123 137 A HN 1.781 nan 8.150 nan 0.000 0.485 138 G N 0.239 109.058 108.800 0.033 0.000 2.592 138 G HA2 0.068 4.027 3.960 -0.000 0.000 0.684 138 G HA3 0.068 4.027 3.960 -0.000 0.000 0.684 138 G C -3.313 171.589 174.900 0.003 0.000 1.291 138 G CA -0.775 44.333 45.100 0.013 0.000 0.891 138 G HN 0.241 nan 8.290 nan 0.000 0.544 139 P HA 0.264 nan 4.420 nan 0.000 0.265 139 P C -0.217 177.099 177.300 0.027 0.000 1.187 139 P CA 0.977 64.102 63.100 0.041 0.000 0.766 139 P CB 0.219 31.948 31.700 0.048 0.000 0.820 140 D N 0.399 120.811 120.400 0.020 0.000 2.689 140 D HA -0.134 4.505 4.640 -0.000 0.000 0.237 140 D C -0.074 176.204 176.300 -0.037 0.000 1.148 140 D CA 1.557 55.544 54.000 -0.021 0.000 0.656 140 D CB -1.874 38.929 40.800 0.006 0.000 1.050 140 D HN 0.552 nan 8.370 nan 0.000 0.426 141 T N -2.942 111.580 114.554 -0.054 0.000 3.633 141 T HA 0.115 4.465 4.350 -0.000 0.000 0.278 141 T C 0.156 174.820 174.700 -0.060 0.000 0.991 141 T CA -0.739 61.343 62.100 -0.032 0.000 1.036 141 T CB 0.314 69.190 68.868 0.014 0.000 1.148 141 T HN -0.033 nan 8.240 nan 0.000 0.501 142 N N 1.154 119.717 118.700 -0.229 0.000 2.513 142 N HA 0.461 5.201 4.740 -0.000 0.000 0.268 142 N C 0.717 176.143 175.510 -0.140 0.000 1.180 142 N CA 0.326 53.181 53.050 -0.325 0.000 0.948 142 N CB 1.779 39.681 38.487 -0.976 0.000 1.083 142 N HN 0.609 nan 8.380 nan 0.000 0.455 143 G N 0.332 109.197 108.800 0.107 0.000 2.844 143 G HA2 0.057 4.016 3.960 -0.000 0.000 0.204 143 G HA3 0.057 4.016 3.960 -0.000 0.000 0.204 143 G C 0.685 175.795 174.900 0.349 0.000 1.815 143 G CA 0.114 45.360 45.100 0.244 0.000 0.739 143 G HN 0.522 nan 8.290 nan 0.000 0.807 144 S N -0.883 115.011 115.700 0.323 0.000 2.524 144 S HA 0.265 4.735 4.470 -0.000 0.000 0.222 144 S C 0.784 175.758 174.600 0.624 0.000 1.040 144 S CA -0.071 58.387 58.200 0.430 0.000 0.915 144 S CB 0.089 63.467 63.200 0.296 0.000 0.831 144 S HN 0.394 nan 8.310 nan 0.000 0.492 145 Q N 1.205 121.278 119.800 0.455 0.000 2.352 145 Q HA 0.527 4.866 4.340 -0.000 0.000 0.260 145 Q C -0.833 175.491 176.000 0.540 0.000 0.976 145 Q CA -0.185 55.864 55.803 0.410 0.000 0.881 145 Q CB 0.663 29.574 28.738 0.288 0.000 1.235 145 Q HN 0.660 nan 8.270 nan 0.000 0.419 146 F N -0.234 119.959 119.950 0.405 0.000 2.664 146 F HA 0.788 5.315 4.527 -0.000 0.000 0.317 146 F C -1.258 174.806 175.800 0.440 0.000 1.108 146 F CA -1.607 56.663 58.000 0.451 0.000 0.957 146 F CB 1.087 40.400 39.000 0.521 0.000 1.365 146 F HN 0.450 nan 8.300 nan 0.000 0.475 147 F N -0.231 119.910 119.950 0.319 0.000 2.629 147 F HA 0.870 5.397 4.527 -0.000 0.000 0.316 147 F C -1.788 174.141 175.800 0.216 0.000 1.081 147 F CA -1.624 56.448 58.000 0.119 0.000 0.954 147 F CB 1.758 40.714 39.000 -0.073 0.000 1.337 147 F HN 0.463 nan 8.300 nan 0.000 0.474 148 I N 2.050 122.768 120.570 0.247 0.000 2.436 148 I HA 0.320 4.489 4.170 -0.000 0.000 0.289 148 I C -0.198 175.988 176.117 0.116 0.000 1.010 148 I CA -0.832 60.535 61.300 0.112 0.000 1.098 148 I CB 2.461 40.538 38.000 0.129 0.000 1.266 148 I HN 0.870 nan 8.210 nan 0.000 0.434 149 T N 3.989 118.613 114.554 0.116 0.000 2.899 149 T HA 0.477 4.827 4.350 -0.000 0.000 0.295 149 T C 0.358 175.121 174.700 0.106 0.000 1.033 149 T CA -0.426 61.761 62.100 0.145 0.000 1.084 149 T CB 1.357 70.347 68.868 0.204 0.000 0.979 149 T HN 0.527 nan 8.240 nan 0.000 0.532 150 L N 0.850 122.132 121.223 0.098 0.000 3.184 150 L HA 0.350 4.689 4.340 -0.000 0.000 0.283 150 L C 0.940 177.896 176.870 0.143 0.000 1.218 150 L CA -0.279 54.624 54.840 0.105 0.000 1.028 150 L CB 0.628 42.740 42.059 0.089 0.000 1.400 150 L HN 0.933 nan 8.230 nan 0.000 0.591 151 T N -0.925 113.728 114.554 0.165 0.000 2.626 151 T HA 0.245 4.594 4.350 -0.000 0.000 0.299 151 T C -1.497 173.279 174.700 0.126 0.000 1.181 151 T CA -0.532 61.670 62.100 0.171 0.000 1.053 151 T CB 1.855 70.874 68.868 0.253 0.000 1.566 151 T HN -0.031 nan 8.240 nan 0.000 0.486 152 K N 2.487 122.941 120.400 0.089 0.000 2.423 152 K HA 0.418 4.738 4.320 -0.000 0.000 0.234 152 K C -2.359 174.128 176.600 -0.188 0.000 1.051 152 K CA -2.159 54.129 56.287 0.002 0.000 1.021 152 K CB 0.846 33.370 32.500 0.040 0.000 1.474 152 K HN 0.228 nan 8.250 nan 0.000 0.474 153 P HA 0.100 nan 4.420 nan 0.000 0.231 153 P C 0.084 176.713 177.300 -1.119 0.000 1.811 153 P CA -0.249 62.026 63.100 -1.374 0.000 1.051 153 P CB 0.773 31.824 31.700 -1.082 0.000 1.951 154 T N 0.116 114.325 114.554 -0.574 0.000 2.803 154 T HA -0.153 4.197 4.350 -0.000 0.000 0.269 154 T C 1.155 175.774 174.700 -0.136 0.000 1.052 154 T CA 1.517 63.494 62.100 -0.206 0.000 1.136 154 T CB -0.618 68.256 68.868 0.009 0.000 0.864 154 T HN 0.533 nan 8.240 nan 0.000 0.467 155 W N 1.214 122.500 121.300 -0.023 0.000 2.468 155 W HA 0.169 4.828 4.660 -0.000 0.000 0.262 155 W C 1.193 177.705 176.519 -0.011 0.000 1.241 155 W CA 0.143 57.472 57.345 -0.028 0.000 1.232 155 W CB -0.848 28.583 29.460 -0.048 0.000 1.124 155 W HN 0.145 nan 8.180 nan 0.000 0.597 156 L N 0.813 121.775 121.223 -0.436 0.000 2.529 156 L HA 0.084 4.424 4.340 -0.000 0.000 0.223 156 L C 0.350 177.254 176.870 0.056 0.000 1.113 156 L CA 0.024 54.735 54.840 -0.215 0.000 0.861 156 L CB -0.787 40.896 42.059 -0.627 0.000 1.012 156 L HN -0.226 nan 8.230 nan 0.000 0.461 157 D N 1.272 121.696 120.400 0.040 0.000 2.493 157 D HA 0.194 4.833 4.640 -0.000 0.000 0.240 157 D C 1.299 177.568 176.300 -0.052 0.000 1.142 157 D CA 1.337 55.396 54.000 0.098 0.000 0.872 157 D CB 0.970 41.767 40.800 -0.004 0.000 1.173 157 D HN 0.283 nan 8.370 nan 0.000 0.467 158 G N 2.228 110.930 108.800 -0.164 0.000 2.184 158 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.264 158 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.264 158 G C 1.113 175.322 174.900 -1.152 0.000 0.975 158 G CA 0.778 45.446 45.100 -0.719 0.000 0.642 158 G HN 0.509 nan 8.290 nan 0.000 0.536 159 K N -0.925 119.200 120.400 -0.458 0.000 2.436 159 K HA 0.328 4.648 4.320 -0.000 0.000 0.198 159 K C 0.354 176.906 176.600 -0.080 0.000 1.174 159 K CA 0.365 56.490 56.287 -0.270 0.000 0.951 159 K CB 0.569 33.041 32.500 -0.046 0.000 1.040 159 K HN 0.563 nan 8.250 nan 0.000 0.536 160 H N -0.661 118.634 119.070 0.374 0.000 2.589 160 H HA 0.336 4.892 4.556 -0.000 0.000 0.351 160 H C -1.217 174.444 175.328 0.556 0.000 1.074 160 H CA -0.875 55.493 56.048 0.535 0.000 1.203 160 H CB 1.702 31.839 29.762 0.625 0.000 1.558 160 H HN -0.272 nan 8.280 nan 0.000 0.522 161 V N 4.441 124.663 119.914 0.514 0.000 2.439 161 V HA 0.069 4.188 4.120 -0.000 0.000 0.271 161 V C 0.086 176.356 176.094 0.294 0.000 1.040 161 V CA -0.292 62.184 62.300 0.292 0.000 1.002 161 V CB 0.418 32.299 31.823 0.096 0.000 1.000 161 V HN 0.486 nan 8.190 nan 0.000 0.477 162 V N 6.857 126.841 119.914 0.116 0.000 2.607 162 V HA 0.370 4.489 4.120 -0.000 0.000 0.289 162 V C 0.458 176.649 176.094 0.161 0.000 1.053 162 V CA 0.081 62.358 62.300 -0.037 0.000 0.996 162 V CB 1.085 32.753 31.823 -0.259 0.000 0.995 162 V HN 0.941 nan 8.190 nan 0.000 0.476 163 F N 0.982 120.986 119.950 0.089 0.000 2.975 163 F HA 0.770 5.297 4.527 -0.000 0.000 0.366 163 F C 0.438 176.350 175.800 0.187 0.000 1.071 163 F CA 0.064 58.148 58.000 0.139 0.000 1.102 163 F CB 0.089 39.105 39.000 0.027 0.000 1.176 163 F HN 0.591 nan 8.300 nan 0.000 0.545 164 G N 0.717 109.352 108.800 -0.274 0.000 2.645 164 G HA2 0.556 4.516 3.960 -0.000 0.000 0.292 164 G HA3 0.556 4.516 3.960 -0.000 0.000 0.292 164 G C -2.270 172.423 174.900 -0.345 0.000 1.415 164 G CA -1.089 43.781 45.100 -0.382 0.000 0.785 164 G HN 0.191 nan 8.290 nan 0.000 0.483 165 K N 0.009 120.096 120.400 -0.522 0.000 2.565 165 K HA 0.518 4.838 4.320 -0.000 0.000 0.251 165 K C -0.848 175.476 176.600 -0.461 0.000 0.956 165 K CA -0.560 55.328 56.287 -0.666 0.000 0.809 165 K CB 1.856 33.844 32.500 -0.855 0.000 1.267 165 K HN 0.479 nan 8.250 nan 0.000 0.438 166 V N 7.047 126.742 119.914 -0.365 0.000 2.485 166 V HA 0.094 4.214 4.120 -0.000 0.000 0.287 166 V C 1.377 177.354 176.094 -0.195 0.000 1.022 166 V CA 0.506 62.678 62.300 -0.212 0.000 1.067 166 V CB 0.009 31.756 31.823 -0.125 0.000 0.967 166 V HN 0.826 nan 8.190 nan 0.000 0.479 167 I N -0.245 120.246 120.570 -0.133 0.000 4.187 167 I HA 0.527 4.697 4.170 -0.000 0.000 0.326 167 I C 0.287 176.370 176.117 -0.056 0.000 1.302 167 I CA 0.305 61.555 61.300 -0.084 0.000 1.196 167 I CB 0.797 38.782 38.000 -0.025 0.000 1.095 167 I HN 0.499 nan 8.210 nan 0.000 0.411 168 D N 0.506 120.879 120.400 -0.045 0.000 2.661 168 D HA 0.470 5.110 4.640 -0.000 0.000 0.228 168 D C 0.314 176.611 176.300 -0.005 0.000 1.210 168 D CA 0.510 54.494 54.000 -0.027 0.000 0.826 168 D CB 2.336 43.122 40.800 -0.024 0.000 1.542 168 D HN 0.257 nan 8.370 nan 0.000 0.447 169 G N 2.362 111.165 108.800 0.004 0.000 2.171 169 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.238 169 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.238 169 G C 1.137 176.052 174.900 0.025 0.000 1.039 169 G CA 0.507 45.623 45.100 0.026 0.000 0.759 169 G HN 0.371 nan 8.290 nan 0.000 0.501 170 M N 0.794 120.398 119.600 0.006 0.000 2.213 170 M HA -0.079 4.401 4.480 -0.000 0.000 0.263 170 M C 2.836 179.157 176.300 0.036 0.000 1.062 170 M CA 2.410 57.714 55.300 0.007 0.000 1.105 170 M CB -1.590 31.001 32.600 -0.016 0.000 1.385 170 M HN 0.712 nan 8.290 nan 0.000 0.417 171 T N -2.359 112.219 114.554 0.041 0.000 2.915 171 T HA -0.035 4.315 4.350 -0.000 0.000 0.269 171 T C 1.861 176.613 174.700 0.087 0.000 1.071 171 T CA 1.161 63.309 62.100 0.080 0.000 1.132 171 T CB -0.815 68.089 68.868 0.059 0.000 0.878 171 T HN 0.165 nan 8.240 nan 0.000 0.479 172 V N 1.180 121.127 119.914 0.056 0.000 2.379 172 V HA -0.087 4.033 4.120 -0.000 0.000 0.245 172 V C 2.921 179.022 176.094 0.011 0.000 1.044 172 V CA 1.091 63.417 62.300 0.043 0.000 1.036 172 V CB -0.708 31.153 31.823 0.063 0.000 0.664 172 V HN 0.366 nan 8.190 nan 0.000 0.453 173 V N 0.079 119.997 119.914 0.007 0.000 2.332 173 V HA -0.332 3.788 4.120 -0.000 0.000 0.248 173 V C 2.481 178.576 176.094 0.001 0.000 1.055 173 V CA 2.643 64.915 62.300 -0.047 0.000 1.038 173 V CB -0.859 30.950 31.823 -0.023 0.000 0.651 173 V HN 0.700 nan 8.190 nan 0.000 0.450 174 H N 0.104 119.147 119.070 -0.046 0.000 2.357 174 H HA -0.094 4.461 4.556 -0.001 0.000 0.301 174 H C 2.470 177.781 175.328 -0.028 0.000 1.082 174 H CA 1.699 57.730 56.048 -0.029 0.000 1.342 174 H CB -0.262 29.494 29.762 -0.011 0.000 1.389 174 H HN 0.330 nan 8.280 nan 0.000 0.511 175 S N -0.213 115.450 115.700 -0.062 0.000 2.372 175 S HA -0.189 4.281 4.470 -0.000 0.000 0.227 175 S C 2.268 176.800 174.600 -0.113 0.000 1.044 175 S CA 1.698 59.834 58.200 -0.106 0.000 1.050 175 S CB -0.359 62.823 63.200 -0.031 0.000 0.901 175 S HN 0.424 nan 8.310 nan 0.000 0.447 176 I N 1.111 121.620 120.570 -0.101 0.000 2.252 176 I HA -0.169 4.001 4.170 -0.000 0.000 0.245 176 I C 2.616 178.668 176.117 -0.109 0.000 1.102 176 I CA 1.255 62.486 61.300 -0.115 0.000 1.385 176 I CB -0.373 37.496 38.000 -0.218 0.000 1.064 176 I HN 0.368 nan 8.210 nan 0.000 0.414 177 E N 1.397 121.531 120.200 -0.110 0.000 2.160 177 E HA -0.226 4.124 4.350 -0.000 0.000 0.195 177 E C 2.127 178.677 176.600 -0.084 0.000 0.991 177 E CA 1.201 57.559 56.400 -0.070 0.000 0.810 177 E CB -0.024 29.680 29.700 0.006 0.000 0.742 177 E HN 0.505 nan 8.360 nan 0.000 0.466 178 L N 1.002 122.131 121.223 -0.157 0.000 2.554 178 L HA 0.019 4.359 4.340 -0.000 0.000 0.226 178 L C 0.853 177.676 176.870 -0.078 0.000 1.137 178 L CA -0.113 54.641 54.840 -0.144 0.000 0.863 178 L CB 0.035 41.952 42.059 -0.238 0.000 0.985 178 L HN 0.047 nan 8.230 nan 0.000 0.451 179 Q N 1.389 121.152 119.800 -0.061 0.000 2.311 179 Q HA 0.203 4.542 4.340 -0.000 0.000 0.272 179 Q C 0.272 176.264 176.000 -0.013 0.000 1.012 179 Q CA 0.041 55.826 55.803 -0.030 0.000 0.891 179 Q CB 1.103 29.831 28.738 -0.018 0.000 1.201 179 Q HN 0.215 nan 8.270 nan 0.000 0.391 180 A N 3.175 125.991 122.820 -0.006 0.000 2.540 180 A HA 0.287 4.607 4.320 -0.000 0.000 0.239 180 A C 0.387 177.979 177.584 0.014 0.000 1.061 180 A CA 0.311 52.350 52.037 0.004 0.000 0.758 180 A CB -0.058 18.946 19.000 0.006 0.000 0.991 180 A HN 0.730 nan 8.150 nan 0.000 0.502 181 T N 0.085 114.651 114.554 0.019 0.000 2.907 181 T HA 0.609 4.959 4.350 -0.000 0.000 0.292 181 T C -0.442 174.279 174.700 0.036 0.000 1.043 181 T CA -0.431 61.688 62.100 0.032 0.000 1.003 181 T CB 1.474 70.362 68.868 0.034 0.000 1.084 181 T HN 0.727 nan 8.240 nan 0.000 0.483 182 D N 0.537 120.969 120.400 0.054 0.000 2.414 182 D HA 0.312 4.952 4.640 -0.000 0.000 0.259 182 D C 1.722 178.049 176.300 0.045 0.000 1.269 182 D CA -0.232 53.803 54.000 0.059 0.000 1.028 182 D CB -0.316 40.540 40.800 0.094 0.000 1.093 182 D HN 0.725 nan 8.370 nan 0.000 0.545 183 G N -1.878 106.929 108.800 0.012 0.000 2.535 183 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.218 183 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.218 183 G C 0.969 175.766 174.900 -0.171 0.000 1.122 183 G CA 0.486 45.537 45.100 -0.082 0.000 0.769 183 G HN 0.589 nan 8.290 nan 0.000 0.549 184 H N 0.214 119.298 119.070 0.024 0.000 2.549 184 H HA 0.091 4.647 4.556 -0.000 0.000 0.279 184 H C 0.439 175.790 175.328 0.039 0.000 1.018 184 H CA 0.419 56.487 56.048 0.033 0.000 1.175 184 H CB 0.669 30.453 29.762 0.037 0.000 1.485 184 H HN 0.275 nan 8.280 nan 0.000 0.543 185 D N 0.542 121.011 120.400 0.114 0.000 3.041 185 D HA -0.166 4.474 4.640 -0.000 0.000 0.220 185 D C 0.304 176.653 176.300 0.082 0.000 1.157 185 D CA 0.448 54.497 54.000 0.081 0.000 0.876 185 D CB -0.649 40.196 40.800 0.074 0.000 1.107 185 D HN 0.213 nan 8.370 nan 0.000 0.422 186 R N 0.716 121.280 120.500 0.106 0.000 2.221 186 R HA 0.366 4.705 4.340 -0.000 0.000 0.327 186 R C -2.395 173.947 176.300 0.069 0.000 1.033 186 R CA -1.847 54.309 56.100 0.093 0.000 0.887 186 R CB 0.572 30.932 30.300 0.101 0.000 1.057 186 R HN -0.071 nan 8.270 nan 0.000 0.455 187 P HA -0.009 nan 4.420 nan 0.000 0.266 187 P C 0.632 177.959 177.300 0.045 0.000 1.193 187 P CA 0.181 63.309 63.100 0.045 0.000 0.770 187 P CB 0.584 32.312 31.700 0.046 0.000 0.836 188 L N 0.431 121.675 121.223 0.036 0.000 2.240 188 L HA -0.002 4.338 4.340 -0.000 0.000 0.211 188 L C 0.856 177.744 176.870 0.030 0.000 1.106 188 L CA 1.320 56.180 54.840 0.033 0.000 0.793 188 L CB -0.423 41.652 42.059 0.027 0.000 0.927 188 L HN 0.372 nan 8.230 nan 0.000 0.446 189 T N 0.281 114.853 114.554 0.029 0.000 2.797 189 T HA 0.263 4.613 4.350 -0.000 0.000 0.279 189 T C -0.053 174.670 174.700 0.038 0.000 0.991 189 T CA -0.720 61.398 62.100 0.029 0.000 0.979 189 T CB 1.136 70.018 68.868 0.024 0.000 0.943 189 T HN -0.007 nan 8.240 nan 0.000 0.444 190 N N 1.562 120.286 118.700 0.040 0.000 2.454 190 N HA 0.066 4.806 4.740 -0.000 0.000 0.260 190 N C -0.564 174.985 175.510 0.064 0.000 1.218 190 N CA 0.061 53.142 53.050 0.050 0.000 0.904 190 N CB 0.354 38.865 38.487 0.040 0.000 1.065 190 N HN 0.577 nan 8.380 nan 0.000 0.462 191 C N 2.324 121.680 119.300 0.092 0.000 2.206 191 C HA 0.366 4.825 4.460 -0.000 0.000 0.324 191 C C 0.428 175.515 174.990 0.162 0.000 1.120 191 C CA -0.700 58.398 59.018 0.134 0.000 1.546 191 C CB -1.192 26.647 27.740 0.166 0.000 2.023 191 C HN 0.504 nan 8.230 nan 0.000 0.448 192 S N 2.516 118.285 115.700 0.114 0.000 2.549 192 S HA 0.571 5.040 4.470 -0.000 0.000 0.297 192 S C -0.227 174.415 174.600 0.069 0.000 1.115 192 S CA -0.443 57.794 58.200 0.063 0.000 1.059 192 S CB 1.109 64.334 63.200 0.043 0.000 1.046 192 S HN 0.586 nan 8.310 nan 0.000 0.506 193 I N 3.428 123.987 120.570 -0.018 0.000 2.269 193 I HA 0.150 4.320 4.170 -0.000 0.000 0.293 193 I C 1.110 177.247 176.117 0.033 0.000 1.106 193 I CA -0.180 61.109 61.300 -0.018 0.000 1.248 193 I CB 0.181 38.040 38.000 -0.235 0.000 1.444 193 I HN 0.712 nan 8.210 nan 0.000 0.497 194 I N 2.429 123.050 120.570 0.084 0.000 2.716 194 I HA 0.179 4.349 4.170 -0.000 0.000 0.259 194 I C 0.633 176.808 176.117 0.097 0.000 1.172 194 I CA 0.757 62.105 61.300 0.079 0.000 1.478 194 I CB -0.061 37.987 38.000 0.080 0.000 1.104 194 I HN 0.451 nan 8.210 nan 0.000 0.439 195 N N 0.321 119.108 118.700 0.146 0.000 2.277 195 N HA 0.537 5.277 4.740 -0.000 0.000 0.286 195 N C -1.242 174.376 175.510 0.181 0.000 1.140 195 N CA -0.066 53.088 53.050 0.173 0.000 0.799 195 N CB 2.225 40.858 38.487 0.243 0.000 1.596 195 N HN 0.377 nan 8.380 nan 0.000 0.473 196 S N 0.282 115.989 115.700 0.012 0.000 2.638 196 S HA 0.988 5.458 4.470 -0.000 0.000 0.274 196 S C -0.201 173.974 174.600 -0.708 0.000 1.157 196 S CA -0.147 57.866 58.200 -0.311 0.000 0.826 196 S CB 1.692 64.951 63.200 0.098 0.000 1.139 196 S HN 0.950 nan 8.310 nan 0.000 0.474 197 G N 0.352 108.419 108.800 -1.221 0.000 2.323 197 G HA2 0.478 4.438 3.960 -0.000 0.000 0.291 197 G HA3 0.478 4.438 3.960 -0.000 0.000 0.291 197 G C -2.073 172.469 174.900 -0.596 0.000 1.278 197 G CA -0.404 44.242 45.100 -0.757 0.000 0.860 197 G HN 1.028 nan 8.290 nan 0.000 0.504 198 K N -1.054 119.283 120.400 -0.106 0.000 2.267 198 K HA 0.851 5.171 4.320 -0.000 0.000 0.246 198 K C -1.319 175.387 176.600 0.177 0.000 0.954 198 K CA -0.937 55.358 56.287 0.013 0.000 0.824 198 K CB 2.356 34.834 32.500 -0.036 0.000 1.167 198 K HN 0.414 nan 8.250 nan 0.000 0.431 199 I N 1.851 122.500 120.570 0.131 0.000 2.498 199 I HA 0.180 4.350 4.170 -0.000 0.000 0.290 199 I C -0.631 175.513 176.117 0.045 0.000 1.032 199 I CA -0.881 60.477 61.300 0.097 0.000 1.073 199 I CB 2.065 40.119 38.000 0.090 0.000 1.251 199 I HN 0.626 nan 8.210 nan 0.000 0.426 200 D N 5.329 125.748 120.400 0.031 0.000 2.345 200 D HA 0.209 4.849 4.640 -0.000 0.000 0.247 200 D C -0.566 175.748 176.300 0.024 0.000 1.108 200 D CA 0.076 54.087 54.000 0.019 0.000 0.894 200 D CB 2.385 43.193 40.800 0.014 0.000 1.203 200 D HN 0.068 nan 8.370 nan 0.000 0.430 201 V N 4.462 124.388 119.914 0.021 0.000 2.284 201 V HA 0.030 4.149 4.120 -0.000 0.000 0.274 201 V C 1.103 177.217 176.094 0.034 0.000 1.023 201 V CA -0.600 61.725 62.300 0.040 0.000 0.808 201 V CB 1.287 33.126 31.823 0.028 0.000 1.035 201 V HN 0.345 nan 8.190 nan 0.000 0.445 202 K N 1.905 122.327 120.400 0.035 0.000 2.211 202 K HA 0.001 4.321 4.320 -0.000 0.000 0.203 202 K C 1.019 177.641 176.600 0.036 0.000 1.050 202 K CA 0.864 57.168 56.287 0.027 0.000 0.945 202 K CB -0.062 32.449 32.500 0.019 0.000 0.732 202 K HN 0.759 nan 8.250 nan 0.000 0.451 203 T N 0.481 115.070 114.554 0.059 0.000 2.892 203 T HA 0.455 4.805 4.350 -0.000 0.000 0.311 203 T C -2.861 171.912 174.700 0.120 0.000 1.033 203 T CA -2.326 59.818 62.100 0.073 0.000 0.991 203 T CB 1.938 70.847 68.868 0.067 0.000 0.981 203 T HN -0.235 nan 8.240 nan 0.000 0.457 204 P HA 0.367 nan 4.420 nan 0.000 0.268 204 P C -0.690 176.666 177.300 0.093 0.000 1.205 204 P CA -0.409 62.702 63.100 0.017 0.000 0.771 204 P CB 0.111 31.800 31.700 -0.020 0.000 0.858 205 F N 0.480 120.424 119.950 -0.010 0.000 2.561 205 F HA 0.667 5.194 4.527 -0.001 0.000 0.321 205 F C -0.819 174.986 175.800 0.009 0.000 1.065 205 F CA -1.634 56.362 58.000 -0.007 0.000 0.934 205 F CB 0.619 39.605 39.000 -0.024 0.000 1.215 205 F HN -0.044 nan 8.300 nan 0.000 0.471 206 V N 2.882 122.905 119.914 0.182 0.000 2.649 206 V HA 0.323 4.443 4.120 -0.000 0.000 0.292 206 V C -0.180 176.000 176.094 0.142 0.000 1.055 206 V CA -0.635 61.713 62.300 0.080 0.000 1.023 206 V CB 1.307 33.156 31.823 0.044 0.000 0.992 206 V HN 0.708 nan 8.190 nan 0.000 0.480 207 V N 4.894 124.844 119.914 0.060 0.000 2.334 207 V HA 0.276 4.395 4.120 -0.000 0.000 0.281 207 V C 0.259 176.303 176.094 -0.084 0.000 1.016 207 V CA -0.659 61.686 62.300 0.075 0.000 0.832 207 V CB 1.241 33.177 31.823 0.188 0.000 0.999 207 V HN 0.908 nan 8.190 nan 0.000 0.439 208 E N 4.708 124.871 120.200 -0.062 0.000 2.376 208 E HA 0.365 4.714 4.350 -0.000 0.000 0.266 208 E C -0.811 175.667 176.600 -0.204 0.000 1.009 208 E CA 0.100 56.423 56.400 -0.128 0.000 0.902 208 E CB 1.235 30.904 29.700 -0.053 0.000 0.972 208 E HN 0.505 nan 8.360 nan 0.000 0.439 209 I N 2.150 122.536 120.570 -0.307 0.000 2.498 209 I HA 0.256 4.425 4.170 -0.000 0.000 0.290 209 I C -0.151 175.869 176.117 -0.163 0.000 1.032 209 I CA -0.742 60.324 61.300 -0.390 0.000 1.073 209 I CB 1.867 39.446 38.000 -0.702 0.000 1.251 209 I HN 0.513 nan 8.210 nan 0.000 0.426 210 A N 4.326 127.061 122.820 -0.142 0.000 2.546 210 A HA 0.183 4.503 4.320 -0.000 0.000 0.243 210 A C 0.367 177.969 177.584 0.031 0.000 1.063 210 A CA 0.264 52.280 52.037 -0.034 0.000 0.757 210 A CB -0.168 18.816 19.000 -0.026 0.000 0.991 210 A HN 0.915 nan 8.150 nan 0.000 0.503 211 D N -0.365 120.071 120.400 0.061 0.000 2.981 211 D HA -0.131 4.509 4.640 -0.000 0.000 0.223 211 D C -0.221 176.155 176.300 0.127 0.000 1.151 211 D CA 1.506 55.550 54.000 0.075 0.000 0.827 211 D CB -1.370 39.461 40.800 0.052 0.000 1.101 211 D HN 0.756 nan 8.370 nan 0.000 0.426 212 W N 0.000 121.267 121.300 -0.055 0.000 2.388 212 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 212 W CA 0.000 57.314 57.345 -0.052 0.000 1.226 212 W CB 0.000 29.406 29.460 -0.091 0.000 1.126 212 W HN 0.000 nan 8.180 nan 0.000 0.535