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 3hp4_1_A DATA FIRST_RESID 2 DATA SEQUENCE DNTILILGDX LSAAYGLQQE EGWVKLLQDK YDAEQSDIVL INASISGETS DATA SEQUENCE GGALRRLDAL LEQYEPTHVL IELGANDGLR GFPVKKMQTN LTALVKKSQA DATA SEQUENCE ANAMTALMEI YIPPNYGPRY SKMFTSSFTQ ISEDTNAHLM NFFMLDIAGK DATA SEQUENCE SDLMQNDSLH PNKKAQPLIR DEMYDSIKKW LNN 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.286 176.300 -0.024 0.000 2.045 2 D CA 0.000 53.983 54.000 -0.028 0.000 0.868 2 D CB 0.000 40.795 40.800 -0.008 0.000 0.688 3 N N 2.026 120.677 118.700 -0.080 0.000 2.851 3 N HA 0.228 4.968 4.740 -0.000 0.000 0.248 3 N C -0.974 174.462 175.510 -0.123 0.000 1.221 3 N CA -0.207 52.753 53.050 -0.150 0.000 0.847 3 N CB 1.602 39.894 38.487 -0.325 0.000 1.150 3 N HN 0.142 nan 8.380 nan 0.000 0.507 4 T N 2.249 116.808 114.554 0.008 0.000 2.743 4 T HA 0.494 4.844 4.350 -0.000 0.000 0.292 4 T C 0.625 175.370 174.700 0.074 0.000 0.972 4 T CA -0.234 61.873 62.100 0.011 0.000 0.967 4 T CB 0.933 69.816 68.868 0.026 0.000 0.926 4 T HN 0.204 nan 8.240 nan 0.000 0.459 5 I N 4.107 124.705 120.570 0.047 0.000 2.355 5 I HA 0.327 4.497 4.170 -0.000 0.000 0.288 5 I C -0.437 175.751 176.117 0.117 0.000 0.999 5 I CA -1.012 60.370 61.300 0.136 0.000 1.163 5 I CB 1.568 39.658 38.000 0.150 0.000 1.316 5 I HN 0.350 nan 8.210 nan 0.000 0.454 6 L N 8.453 129.761 121.223 0.143 0.000 2.313 6 L HA 0.411 4.751 4.340 -0.000 0.000 0.282 6 L C -0.382 176.574 176.870 0.143 0.000 1.092 6 L CA 0.340 55.243 54.840 0.105 0.000 0.831 6 L CB 0.307 42.443 42.059 0.127 0.000 1.159 6 L HN 0.404 nan 8.230 nan 0.000 0.442 7 I N 6.476 127.111 120.570 0.107 0.000 2.297 7 I HA 0.172 4.342 4.170 -0.000 0.000 0.291 7 I C -0.563 175.625 176.117 0.119 0.000 1.033 7 I CA -0.455 60.929 61.300 0.139 0.000 1.253 7 I CB 1.221 39.289 38.000 0.114 0.000 1.396 7 I HN 0.469 nan 8.210 nan 0.000 0.476 8 L N 7.670 128.977 121.223 0.141 0.000 2.360 8 L HA 0.613 4.953 4.340 -0.000 0.000 0.265 8 L C 0.266 177.219 176.870 0.138 0.000 1.066 8 L CA 0.271 55.184 54.840 0.123 0.000 0.929 8 L CB 0.283 42.411 42.059 0.115 0.000 1.306 8 L HN 0.596 nan 8.230 nan 0.000 0.434 9 G N 1.814 110.701 108.800 0.145 0.000 3.108 9 G HA2 0.614 4.574 3.960 -0.000 0.000 0.268 9 G HA3 0.614 4.574 3.960 -0.000 0.000 0.268 9 G C -1.426 173.568 174.900 0.157 0.000 1.361 9 G CA -0.396 44.813 45.100 0.182 0.000 1.047 9 G HN 0.478 nan 8.290 nan 0.000 0.540 13 S N 0.157 116.145 115.700 0.479 0.000 2.666 13 S HA 0.336 4.806 4.470 -0.000 0.000 0.239 13 S C 1.217 175.808 174.600 -0.015 0.000 1.031 13 S CA 0.488 58.861 58.200 0.288 0.000 1.015 13 S CB 1.279 64.696 63.200 0.363 0.000 0.981 13 S HN 0.303 nan 8.310 nan 0.000 0.547 14 A N 1.073 123.948 122.820 0.091 0.000 2.415 14 A HA 0.735 5.055 4.320 -0.000 0.000 0.248 14 A C 1.177 178.786 177.584 0.043 0.000 1.299 14 A CA 0.373 52.435 52.037 0.041 0.000 0.899 14 A CB -0.710 18.346 19.000 0.093 0.000 0.997 14 A HN 1.016 nan 8.150 nan 0.000 0.506 15 A N -1.640 121.213 122.820 0.056 0.000 2.822 15 A HA -0.265 4.055 4.320 -0.000 0.000 0.287 15 A C 0.160 177.786 177.584 0.071 0.000 1.479 15 A CA 0.827 52.894 52.037 0.051 0.000 0.779 15 A CB -2.848 16.139 19.000 -0.023 0.000 1.022 15 A HN 1.473 nan 8.150 nan 0.000 0.532 16 Y N 0.119 120.413 120.300 -0.010 0.000 2.721 16 Y HA 0.298 4.848 4.550 -0.000 0.000 0.329 16 Y C 1.513 177.356 175.900 -0.095 0.000 1.211 16 Y CA 1.446 59.493 58.100 -0.088 0.000 1.512 16 Y CB 0.100 38.441 38.460 -0.198 0.000 1.249 16 Y HN 1.820 nan 8.280 nan 0.000 0.549 17 G N 4.916 113.386 108.800 -0.549 0.000 2.168 17 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.263 17 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.263 17 G C -0.474 174.361 174.900 -0.108 0.000 0.977 17 G CA 0.440 45.359 45.100 -0.303 0.000 0.659 17 G HN 0.685 nan 8.290 nan 0.000 0.533 18 L N -1.035 120.139 121.223 -0.082 0.000 2.277 18 L HA 0.590 4.930 4.340 -0.000 0.000 0.254 18 L C 0.044 176.883 176.870 -0.051 0.000 1.044 18 L CA -1.513 53.305 54.840 -0.037 0.000 0.842 18 L CB 1.186 43.248 42.059 0.005 0.000 1.422 18 L HN -0.085 nan 8.230 nan 0.000 0.422 19 Q N 0.943 120.721 119.800 -0.037 0.000 2.340 19 Q HA 0.060 4.400 4.340 -0.000 0.000 0.249 19 Q C 0.456 176.432 176.000 -0.039 0.000 0.957 19 Q CA -0.031 55.749 55.803 -0.040 0.000 0.882 19 Q CB 1.264 29.983 28.738 -0.032 0.000 1.235 19 Q HN 0.581 nan 8.270 nan 0.000 0.439 20 Q N 1.725 121.498 119.800 -0.045 0.000 2.096 20 Q HA -0.232 4.107 4.340 -0.000 0.000 0.204 20 Q C 0.489 176.455 176.000 -0.058 0.000 0.982 20 Q CA 2.002 57.772 55.803 -0.054 0.000 0.850 20 Q CB 0.306 29.013 28.738 -0.052 0.000 0.901 20 Q HN 0.610 nan 8.270 nan 0.000 0.422 21 E N 0.475 120.648 120.200 -0.044 0.000 2.409 21 E HA -0.144 4.206 4.350 -0.000 0.000 0.198 21 E C 1.224 177.804 176.600 -0.033 0.000 1.024 21 E CA 1.066 57.442 56.400 -0.039 0.000 0.861 21 E CB 0.094 29.776 29.700 -0.030 0.000 0.788 21 E HN 0.500 nan 8.360 nan 0.000 0.521 22 E N 0.294 120.478 120.200 -0.028 0.000 2.442 22 E HA 0.086 4.436 4.350 -0.000 0.000 0.195 22 E C 0.918 177.516 176.600 -0.005 0.000 1.030 22 E CA 0.086 56.478 56.400 -0.013 0.000 0.869 22 E CB 0.340 30.037 29.700 -0.005 0.000 0.857 22 E HN 0.164 nan 8.360 nan 0.000 0.505 23 G N 0.905 109.686 108.800 -0.032 0.000 2.503 23 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.257 23 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.257 23 G C 0.593 175.462 174.900 -0.052 0.000 1.214 23 G CA -0.527 44.544 45.100 -0.047 0.000 0.839 23 G HN 0.360 nan 8.290 nan 0.000 0.559 24 W N 1.345 122.596 121.300 -0.081 0.000 2.392 24 W HA -0.115 4.544 4.660 -0.000 0.000 0.279 24 W C 1.067 177.528 176.519 -0.097 0.000 1.225 24 W CA 0.982 58.255 57.345 -0.121 0.000 1.233 24 W CB -0.984 28.346 29.460 -0.216 0.000 1.122 24 W HN 0.213 nan 8.180 nan 0.000 0.561 25 V N 2.275 121.735 119.914 -0.757 0.000 2.307 25 V HA -0.326 3.794 4.120 -0.000 0.000 0.245 25 V C 2.745 178.702 176.094 -0.229 0.000 1.045 25 V CA 2.724 64.626 62.300 -0.664 0.000 1.024 25 V CB -1.097 30.224 31.823 -0.837 0.000 0.651 25 V HN 0.034 nan 8.190 nan 0.000 0.449 26 K N 0.696 120.983 120.400 -0.189 0.000 2.057 26 K HA -0.102 4.218 4.320 -0.000 0.000 0.207 26 K C 1.893 178.461 176.600 -0.054 0.000 1.049 26 K CA 1.704 57.934 56.287 -0.096 0.000 0.931 26 K CB -0.677 31.773 32.500 -0.085 0.000 0.714 26 K HN 0.418 nan 8.250 nan 0.000 0.440 27 L N 0.224 121.425 121.223 -0.037 0.000 2.083 27 L HA -0.130 4.210 4.340 -0.000 0.000 0.209 27 L C 2.292 179.136 176.870 -0.044 0.000 1.083 27 L CA 0.615 55.441 54.840 -0.023 0.000 0.752 27 L CB -0.542 41.520 42.059 0.005 0.000 0.899 27 L HN 0.207 nan 8.230 nan 0.000 0.433 28 L N -0.019 121.191 121.223 -0.021 0.000 2.056 28 L HA -0.204 4.136 4.340 -0.000 0.000 0.207 28 L C 2.517 179.257 176.870 -0.216 0.000 1.078 28 L CA 1.679 56.445 54.840 -0.123 0.000 0.749 28 L CB -0.613 41.469 42.059 0.038 0.000 0.901 28 L HN 0.184 nan 8.230 nan 0.000 0.433 29 Q N -0.279 119.505 119.800 -0.027 0.000 2.124 29 Q HA -0.207 4.133 4.340 -0.000 0.000 0.202 29 Q C 1.805 177.835 176.000 0.050 0.000 0.977 29 Q CA 1.987 57.845 55.803 0.093 0.000 0.850 29 Q CB -0.281 28.501 28.738 0.073 0.000 0.901 29 Q HN 0.547 nan 8.270 nan 0.000 0.429 30 D N -0.134 120.261 120.400 -0.009 0.000 2.123 30 D HA -0.177 4.462 4.640 -0.000 0.000 0.196 30 D C 1.549 177.836 176.300 -0.021 0.000 0.992 30 D CA 1.310 55.304 54.000 -0.010 0.000 0.833 30 D CB -0.190 40.594 40.800 -0.027 0.000 0.954 30 D HN 0.361 nan 8.370 nan 0.000 0.455 31 K N -0.310 120.038 120.400 -0.086 0.000 2.026 31 K HA -0.176 4.144 4.320 -0.000 0.000 0.208 31 K C 2.118 178.710 176.600 -0.014 0.000 1.048 31 K CA 0.939 57.152 56.287 -0.124 0.000 0.929 31 K CB -0.142 32.202 32.500 -0.261 0.000 0.713 31 K HN 0.038 nan 8.250 nan 0.000 0.439 32 Y N 2.056 122.395 120.300 0.066 0.000 2.128 32 Y HA -0.223 4.327 4.550 0.000 0.000 0.284 32 Y C 2.065 177.989 175.900 0.040 0.000 1.154 32 Y CA 1.409 59.557 58.100 0.081 0.000 1.149 32 Y CB -0.731 37.777 38.460 0.080 0.000 0.976 32 Y HN 0.231 nan 8.280 nan 0.000 0.505 33 D N -0.661 119.849 120.400 0.182 0.000 2.178 33 D HA -0.111 4.529 4.640 -0.000 0.000 0.201 33 D C 2.008 178.348 176.300 0.066 0.000 0.980 33 D CA 1.384 55.442 54.000 0.097 0.000 0.842 33 D CB -0.333 40.505 40.800 0.063 0.000 0.948 33 D HN 0.336 nan 8.370 nan 0.000 0.472 34 A N 0.031 122.883 122.820 0.054 0.000 2.238 34 A HA 0.050 4.370 4.320 -0.000 0.000 0.210 34 A C 1.185 178.789 177.584 0.033 0.000 1.179 34 A CA 0.184 52.237 52.037 0.027 0.000 0.827 34 A CB 0.147 19.147 19.000 0.001 0.000 0.856 34 A HN 0.100 nan 8.150 nan 0.000 0.488 35 E N -0.534 119.707 120.200 0.068 0.000 2.734 35 E HA 0.198 4.548 4.350 -0.000 0.000 0.211 35 E C -0.738 175.914 176.600 0.087 0.000 0.991 35 E CA -0.397 56.048 56.400 0.075 0.000 1.065 35 E CB 0.358 30.114 29.700 0.094 0.000 1.047 35 E HN 0.423 nan 8.360 nan 0.000 0.470 36 Q N 0.129 119.970 119.800 0.069 0.000 2.468 36 Q HA -0.172 4.168 4.340 -0.000 0.000 0.289 36 Q C -0.353 175.675 176.000 0.047 0.000 1.299 36 Q CA 0.773 56.605 55.803 0.047 0.000 0.838 36 Q CB -2.079 26.679 28.738 0.033 0.000 1.195 36 Q HN 0.172 nan 8.270 nan 0.000 0.456 37 S N 0.189 115.930 115.700 0.068 0.000 2.610 37 S HA 0.370 4.840 4.470 -0.000 0.000 0.273 37 S C 0.744 175.307 174.600 -0.062 0.000 1.274 37 S CA -0.155 58.048 58.200 0.004 0.000 1.023 37 S CB 0.760 63.975 63.200 0.026 0.000 0.962 37 S HN 0.362 nan 8.310 nan 0.000 0.523 38 D N 2.626 122.954 120.400 -0.119 0.000 2.340 38 D HA 0.118 4.758 4.640 -0.000 0.000 0.217 38 D C 0.273 176.457 176.300 -0.194 0.000 1.081 38 D CA -0.084 53.844 54.000 -0.120 0.000 0.842 38 D CB -0.411 40.333 40.800 -0.094 0.000 0.934 38 D HN 0.451 nan 8.370 nan 0.000 0.511 39 I N 0.786 121.143 120.570 -0.355 0.000 2.496 39 I HA 0.132 4.302 4.170 -0.000 0.000 0.285 39 I C -0.222 175.733 176.117 -0.269 0.000 1.080 39 I CA -0.535 60.490 61.300 -0.457 0.000 1.404 39 I CB 1.588 39.002 38.000 -0.975 0.000 1.403 39 I HN -0.228 nan 8.210 nan 0.000 0.539 40 V N 7.574 127.401 119.914 -0.145 0.000 2.487 40 V HA 0.388 4.508 4.120 -0.000 0.000 0.298 40 V C -0.025 176.058 176.094 -0.019 0.000 1.028 40 V CA -0.630 61.642 62.300 -0.047 0.000 0.860 40 V CB 1.763 33.560 31.823 -0.044 0.000 0.991 40 V HN 0.454 nan 8.190 nan 0.000 0.427 41 L N 5.855 127.098 121.223 0.033 0.000 2.289 41 L HA 0.603 4.943 4.340 -0.000 0.000 0.285 41 L C -0.553 176.286 176.870 -0.052 0.000 1.049 41 L CA -0.374 54.483 54.840 0.029 0.000 0.804 41 L CB 1.429 43.534 42.059 0.076 0.000 1.195 41 L HN 0.474 nan 8.230 nan 0.000 0.428 42 I N 3.037 123.556 120.570 -0.084 0.000 2.382 42 I HA 0.217 4.386 4.170 -0.000 0.000 0.285 42 I C -0.197 175.849 176.117 -0.120 0.000 1.007 42 I CA -0.449 60.740 61.300 -0.185 0.000 1.142 42 I CB 1.472 39.249 38.000 -0.371 0.000 1.289 42 I HN 0.521 nan 8.210 nan 0.000 0.453 43 N N 5.262 123.893 118.700 -0.115 0.000 2.406 43 N HA 0.348 5.088 4.740 -0.000 0.000 0.251 43 N C 0.122 175.610 175.510 -0.036 0.000 1.069 43 N CA -0.051 52.947 53.050 -0.086 0.000 0.947 43 N CB 1.580 39.989 38.487 -0.131 0.000 1.111 43 N HN 0.724 nan 8.380 nan 0.000 0.497 44 A N 2.346 125.172 122.820 0.010 0.000 2.630 44 A HA 0.258 4.578 4.320 -0.000 0.000 0.290 44 A C 0.253 177.872 177.584 0.059 0.000 1.267 44 A CA -0.426 51.642 52.037 0.053 0.000 0.950 44 A CB -0.080 18.975 19.000 0.092 0.000 1.144 44 A HN 0.484 nan 8.150 nan 0.000 0.527 45 S N 0.145 115.871 115.700 0.044 0.000 2.580 45 S HA 0.610 5.080 4.470 -0.000 0.000 0.274 45 S C -0.200 174.441 174.600 0.068 0.000 1.329 45 S CA 0.197 58.438 58.200 0.069 0.000 1.036 45 S CB 0.695 63.936 63.200 0.067 0.000 0.919 45 S HN 0.395 nan 8.310 nan 0.000 0.515 46 I N 1.636 122.257 120.570 0.085 0.000 2.534 46 I HA 0.188 4.358 4.170 -0.000 0.000 0.288 46 I C -0.139 176.041 176.117 0.106 0.000 1.077 46 I CA -0.529 60.820 61.300 0.083 0.000 1.051 46 I CB 2.150 40.191 38.000 0.069 0.000 1.234 46 I HN 0.457 nan 8.210 nan 0.000 0.425 47 S N 3.633 119.411 115.700 0.129 0.000 2.546 47 S HA 0.236 4.706 4.470 -0.000 0.000 0.290 47 S C 1.101 175.774 174.600 0.122 0.000 1.290 47 S CA 0.949 59.247 58.200 0.162 0.000 1.069 47 S CB 0.698 64.061 63.200 0.273 0.000 0.846 47 S HN 1.145 nan 8.310 nan 0.000 0.495 48 G N 1.933 110.797 108.800 0.106 0.000 2.179 48 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.260 48 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.260 48 G C -0.094 174.840 174.900 0.055 0.000 0.977 48 G CA 0.323 45.468 45.100 0.075 0.000 0.641 48 G HN 0.677 nan 8.290 nan 0.000 0.533 49 E N 1.705 121.944 120.200 0.066 0.000 2.413 49 E HA 0.519 4.869 4.350 -0.000 0.000 0.263 49 E C 1.109 177.729 176.600 0.032 0.000 1.015 49 E CA 0.770 57.199 56.400 0.048 0.000 0.916 49 E CB 0.422 30.161 29.700 0.065 0.000 0.947 49 E HN 0.606 nan 8.360 nan 0.000 0.440 50 T N 0.130 114.681 114.554 -0.005 0.000 2.938 50 T HA 0.339 4.689 4.350 -0.000 0.000 0.285 50 T C 1.189 175.874 174.700 -0.024 0.000 1.028 50 T CA -0.141 61.932 62.100 -0.045 0.000 1.005 50 T CB 1.160 69.934 68.868 -0.156 0.000 1.157 50 T HN 0.392 nan 8.240 nan 0.000 0.550 51 S N 0.109 115.791 115.700 -0.030 0.000 2.382 51 S HA -0.002 4.468 4.470 -0.000 0.000 0.228 51 S C 2.239 176.837 174.600 -0.004 0.000 1.027 51 S CA 1.149 59.353 58.200 0.007 0.000 0.991 51 S CB -1.445 61.774 63.200 0.031 0.000 0.823 51 S HN 1.069 nan 8.310 nan 0.000 0.469 52 G N 1.029 109.799 108.800 -0.050 0.000 2.421 52 G HA2 0.215 4.175 3.960 -0.000 0.000 0.217 52 G HA3 0.215 4.175 3.960 -0.000 0.000 0.217 52 G C 1.415 176.306 174.900 -0.014 0.000 1.143 52 G CA 0.470 45.558 45.100 -0.021 0.000 0.784 52 G HN 0.649 nan 8.290 nan 0.000 0.541 53 G N 1.125 109.908 108.800 -0.029 0.000 2.402 53 G HA2 0.073 4.033 3.960 -0.000 0.000 0.216 53 G HA3 0.073 4.033 3.960 -0.000 0.000 0.216 53 G C 2.011 176.921 174.900 0.016 0.000 1.162 53 G CA 1.431 46.528 45.100 -0.005 0.000 0.777 53 G HN 0.577 nan 8.290 nan 0.000 0.539 54 A N 0.447 123.281 122.820 0.023 0.000 1.930 54 A HA 0.078 4.398 4.320 -0.000 0.000 0.217 54 A C 2.319 179.926 177.584 0.038 0.000 1.175 54 A CA 1.550 53.610 52.037 0.039 0.000 0.627 54 A CB -0.424 18.607 19.000 0.051 0.000 0.815 54 A HN 0.413 nan 8.150 nan 0.000 0.443 55 L N -0.014 121.227 121.223 0.031 0.000 2.127 55 L HA -0.131 4.209 4.340 -0.000 0.000 0.211 55 L C 2.330 179.217 176.870 0.028 0.000 1.089 55 L CA 1.797 56.656 54.840 0.031 0.000 0.757 55 L CB -0.459 41.617 42.059 0.029 0.000 0.899 55 L HN 0.346 nan 8.230 nan 0.000 0.434 56 R N -1.169 119.346 120.500 0.025 0.000 2.235 56 R HA -0.024 4.316 4.340 -0.000 0.000 0.213 56 R C 2.011 178.326 176.300 0.024 0.000 1.059 56 R CA 0.907 57.020 56.100 0.022 0.000 0.997 56 R CB -0.089 30.223 30.300 0.019 0.000 0.884 56 R HN 0.383 nan 8.270 nan 0.000 0.462 57 R N -0.500 120.018 120.500 0.031 0.000 2.282 57 R HA 0.067 4.407 4.340 -0.000 0.000 0.195 57 R C 1.791 178.116 176.300 0.041 0.000 0.909 57 R CA -0.023 56.098 56.100 0.035 0.000 1.039 57 R CB 0.075 30.401 30.300 0.044 0.000 1.015 57 R HN 0.034 nan 8.270 nan 0.000 0.513 58 L N 1.346 122.596 121.223 0.044 0.000 2.109 58 L HA -0.086 4.254 4.340 -0.000 0.000 0.207 58 L C 1.220 178.117 176.870 0.044 0.000 1.086 58 L CA 1.886 56.758 54.840 0.053 0.000 0.760 58 L CB -0.242 41.850 42.059 0.055 0.000 0.910 58 L HN 0.027 nan 8.230 nan 0.000 0.437 59 D N 0.135 120.554 120.400 0.031 0.000 2.104 59 D HA -0.213 4.427 4.640 -0.000 0.000 0.194 59 D C 2.171 178.479 176.300 0.013 0.000 0.994 59 D CA 1.666 55.679 54.000 0.022 0.000 0.830 59 D CB -0.183 40.627 40.800 0.015 0.000 0.959 59 D HN 0.502 nan 8.370 nan 0.000 0.452 60 A N 0.597 123.423 122.820 0.009 0.000 1.933 60 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 60 A C 2.446 180.017 177.584 -0.022 0.000 1.175 60 A CA 0.873 52.903 52.037 -0.011 0.000 0.628 60 A CB -0.731 18.263 19.000 -0.010 0.000 0.814 60 A HN 0.204 nan 8.150 nan 0.000 0.444 61 L N -0.676 120.560 121.223 0.021 0.000 2.046 61 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 61 L C 2.519 179.435 176.870 0.075 0.000 1.077 61 L CA 0.975 55.853 54.840 0.063 0.000 0.747 61 L CB -0.538 41.606 42.059 0.142 0.000 0.896 61 L HN 0.364 nan 8.230 nan 0.000 0.432 62 L N -0.436 120.826 121.223 0.065 0.000 2.046 62 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 62 L C 2.625 179.512 176.870 0.027 0.000 1.077 62 L CA 1.349 56.228 54.840 0.066 0.000 0.747 62 L CB -0.503 41.588 42.059 0.053 0.000 0.896 62 L HN 0.331 nan 8.230 nan 0.000 0.432 63 E N 0.091 120.287 120.200 -0.008 0.000 2.077 63 E HA -0.301 4.049 4.350 -0.000 0.000 0.193 63 E C 2.209 178.759 176.600 -0.084 0.000 0.989 63 E CA 1.300 57.680 56.400 -0.033 0.000 0.800 63 E CB 0.030 29.708 29.700 -0.036 0.000 0.746 63 E HN 0.451 nan 8.360 nan 0.000 0.452 64 Q N -0.964 118.734 119.800 -0.170 0.000 2.050 64 Q HA -0.192 4.148 4.340 -0.000 0.000 0.202 64 Q C 1.083 176.824 176.000 -0.433 0.000 0.980 64 Q CA 1.736 57.297 55.803 -0.402 0.000 0.840 64 Q CB 0.019 28.361 28.738 -0.659 0.000 0.898 64 Q HN 0.388 nan 8.270 nan 0.000 0.424 65 Y N -0.121 120.192 120.300 0.020 0.000 2.430 65 Y HA 0.264 4.814 4.550 -0.000 0.000 0.248 65 Y C -0.168 175.745 175.900 0.021 0.000 1.108 65 Y CA -0.021 58.092 58.100 0.022 0.000 1.264 65 Y CB 0.652 39.129 38.460 0.029 0.000 1.172 65 Y HN 0.103 nan 8.280 nan 0.000 0.520 66 E N 1.060 121.341 120.200 0.135 0.000 2.199 66 E HA -0.195 4.155 4.350 -0.000 0.000 0.208 66 E C -2.416 174.241 176.600 0.096 0.000 1.310 66 E CA -0.083 56.370 56.400 0.088 0.000 0.709 66 E CB -1.249 28.484 29.700 0.054 0.000 1.127 66 E HN 0.321 nan 8.360 nan 0.000 0.354 67 P HA -0.060 nan 4.420 nan 0.000 0.272 67 P C 0.931 178.266 177.300 0.058 0.000 1.223 67 P CA 0.286 63.449 63.100 0.104 0.000 0.784 67 P CB 0.881 32.659 31.700 0.129 0.000 0.923 68 T N -2.054 112.533 114.554 0.055 0.000 3.067 68 T HA 0.046 4.396 4.350 -0.000 0.000 0.257 68 T C 0.250 174.769 174.700 -0.303 0.000 1.105 68 T CA 0.707 62.767 62.100 -0.067 0.000 1.104 68 T CB -0.511 68.358 68.868 0.002 0.000 0.925 68 T HN 0.527 nan 8.240 nan 0.000 0.498 69 H N -0.867 118.212 119.070 0.016 0.000 2.930 69 H HA 0.713 5.269 4.556 -0.000 0.000 0.371 69 H C -1.488 173.963 175.328 0.205 0.000 1.169 69 H CA -0.753 55.346 56.048 0.084 0.000 1.157 69 H CB 2.273 31.986 29.762 -0.081 0.000 1.789 69 H HN 0.019 nan 8.280 nan 0.000 0.547 70 V N 3.200 123.370 119.914 0.426 0.000 2.531 70 V HA 0.291 4.410 4.120 -0.000 0.000 0.301 70 V C -0.737 175.564 176.094 0.345 0.000 1.034 70 V CA -0.679 61.811 62.300 0.318 0.000 0.865 70 V CB 2.111 34.055 31.823 0.202 0.000 0.995 70 V HN 0.569 nan 8.190 nan 0.000 0.424 71 L N 6.163 127.549 121.223 0.272 0.000 2.316 71 L HA 0.630 4.970 4.340 -0.000 0.000 0.280 71 L C -0.806 176.144 176.870 0.134 0.000 1.006 71 L CA -0.385 54.547 54.840 0.152 0.000 0.836 71 L CB 1.053 43.256 42.059 0.241 0.000 1.221 71 L HN 0.573 nan 8.230 nan 0.000 0.418 72 I N 4.990 125.606 120.570 0.077 0.000 2.342 72 I HA 0.240 4.410 4.170 -0.000 0.000 0.291 72 I C 0.219 176.385 176.117 0.082 0.000 1.010 72 I CA 0.008 61.361 61.300 0.089 0.000 1.308 72 I CB 1.149 39.193 38.000 0.073 0.000 1.400 72 I HN 0.551 nan 8.210 nan 0.000 0.488 73 E N 9.131 129.404 120.200 0.122 0.000 2.795 73 E HA 0.445 4.795 4.350 -0.000 0.000 0.226 73 E C -1.711 174.953 176.600 0.107 0.000 1.088 73 E CA -0.264 56.202 56.400 0.109 0.000 0.812 73 E CB 0.640 30.483 29.700 0.240 0.000 1.328 73 E HN 0.587 nan 8.360 nan 0.000 0.410 74 L N 0.530 121.802 121.223 0.081 0.000 2.424 74 L HA 0.660 5.000 4.340 -0.000 0.000 0.258 74 L C 0.804 177.777 176.870 0.171 0.000 0.995 74 L CA -0.330 54.580 54.840 0.117 0.000 0.821 74 L CB 2.343 44.469 42.059 0.112 0.000 1.383 74 L HN 0.551 nan 8.230 nan 0.000 0.410 75 G N 0.201 109.121 108.800 0.199 0.000 2.380 75 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.197 75 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.197 75 G C 0.860 176.032 174.900 0.454 0.000 1.001 75 G CA 0.516 45.815 45.100 0.331 0.000 0.668 75 G HN 0.813 nan 8.290 nan 0.000 0.483 76 A N 1.152 124.153 122.820 0.300 0.000 1.908 76 A HA -0.080 4.240 4.320 -0.000 0.000 0.218 76 A C 2.107 179.755 177.584 0.107 0.000 1.181 76 A CA 2.376 54.525 52.037 0.186 0.000 0.627 76 A CB -0.546 18.519 19.000 0.108 0.000 0.818 76 A HN 0.462 nan 8.150 nan 0.000 0.445 77 N N 0.350 119.111 118.700 0.101 0.000 2.188 77 N HA -0.131 4.609 4.740 -0.000 0.000 0.184 77 N C 1.162 176.700 175.510 0.046 0.000 1.018 77 N CA 1.679 54.762 53.050 0.054 0.000 0.858 77 N CB -0.560 37.949 38.487 0.036 0.000 0.989 77 N HN 0.548 nan 8.380 nan 0.000 0.426 78 D N 0.142 120.589 120.400 0.079 0.000 2.092 78 D HA -0.105 4.535 4.640 -0.000 0.000 0.193 78 D C 2.006 178.433 176.300 0.210 0.000 0.994 78 D CA 1.530 55.590 54.000 0.100 0.000 0.828 78 D CB -0.624 40.302 40.800 0.210 0.000 0.963 78 D HN 0.316 nan 8.370 nan 0.000 0.450 79 G N 0.202 109.116 108.800 0.191 0.000 2.403 79 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.216 79 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.216 79 G C 1.565 176.480 174.900 0.025 0.000 1.154 79 G CA 0.157 45.224 45.100 -0.055 0.000 0.784 79 G HN 0.219 nan 8.290 nan 0.000 0.538 80 L N 0.684 121.917 121.223 0.017 0.000 2.191 80 L HA -0.026 4.314 4.340 -0.000 0.000 0.212 80 L C 2.814 179.801 176.870 0.196 0.000 1.103 80 L CA 1.249 56.154 54.840 0.108 0.000 0.769 80 L CB -0.140 41.943 42.059 0.041 0.000 0.908 80 L HN 0.339 nan 8.230 nan 0.000 0.438 81 R N 0.091 120.650 120.500 0.099 0.000 2.393 81 R HA 0.184 4.524 4.340 -0.000 0.000 0.244 81 R C 1.020 177.225 176.300 -0.160 0.000 0.920 81 R CA 0.622 56.767 56.100 0.074 0.000 1.076 81 R CB 0.097 30.426 30.300 0.048 0.000 1.119 81 R HN 0.138 nan 8.270 nan 0.000 0.524 82 G N 1.692 110.168 108.800 -0.540 0.000 2.198 82 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.260 82 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.260 82 G C -0.157 174.498 174.900 -0.407 0.000 1.025 82 G CA 0.289 44.611 45.100 -1.298 0.000 0.769 82 G HN 0.525 nan 8.290 nan 0.000 0.507 83 F N 0.989 120.850 119.950 -0.149 0.000 2.545 83 F HA 0.458 4.985 4.527 -0.000 0.000 0.348 83 F C -1.292 174.555 175.800 0.078 0.000 1.163 83 F CA -1.606 56.380 58.000 -0.024 0.000 1.331 83 F CB 0.795 39.816 39.000 0.035 0.000 1.138 83 F HN 0.028 nan 8.300 nan 0.000 0.602 84 P HA -0.013 nan 4.420 nan 0.000 0.267 84 P C 0.482 177.662 177.300 -0.200 0.000 1.205 84 P CA 0.058 62.988 63.100 -0.284 0.000 0.765 84 P CB 0.979 32.415 31.700 -0.441 0.000 0.828 85 V N 4.318 124.199 119.914 -0.054 0.000 2.427 85 V HA -0.243 3.877 4.120 -0.000 0.000 0.248 85 V C 2.330 178.335 176.094 -0.149 0.000 1.051 85 V CA 1.783 64.022 62.300 -0.101 0.000 1.048 85 V CB -0.892 30.823 31.823 -0.181 0.000 0.666 85 V HN 0.663 nan 8.190 nan 0.000 0.456 86 K N 0.481 120.790 120.400 -0.152 0.000 2.103 86 K HA -0.288 4.032 4.320 -0.000 0.000 0.207 86 K C 2.221 178.739 176.600 -0.137 0.000 1.048 86 K CA 1.924 58.125 56.287 -0.143 0.000 0.930 86 K CB -0.076 32.349 32.500 -0.124 0.000 0.716 86 K HN 0.286 nan 8.250 nan 0.000 0.444 87 K N 1.059 121.345 120.400 -0.190 0.000 2.062 87 K HA -0.060 4.260 4.320 -0.000 0.000 0.205 87 K C 2.057 178.694 176.600 0.060 0.000 1.051 87 K CA 1.467 57.676 56.287 -0.130 0.000 0.941 87 K CB -0.262 32.010 32.500 -0.381 0.000 0.719 87 K HN 0.201 nan 8.250 nan 0.000 0.440 88 M N 0.355 120.033 119.600 0.130 0.000 2.108 88 M HA -0.276 4.204 4.480 -0.000 0.000 0.261 88 M C 2.269 178.542 176.300 -0.045 0.000 1.066 88 M CA 1.924 57.324 55.300 0.166 0.000 1.107 88 M CB -0.157 32.535 32.600 0.155 0.000 1.356 88 M HN 0.355 nan 8.290 nan 0.000 0.406 89 Q N -0.744 118.973 119.800 -0.139 0.000 2.084 89 Q HA -0.167 4.173 4.340 -0.000 0.000 0.202 89 Q C 1.607 177.542 176.000 -0.109 0.000 0.978 89 Q CA 2.387 58.075 55.803 -0.192 0.000 0.844 89 Q CB -0.058 28.550 28.738 -0.216 0.000 0.898 89 Q HN 0.535 nan 8.270 nan 0.000 0.426 90 T N 1.227 115.741 114.554 -0.066 0.000 2.684 90 T HA -0.133 4.217 4.350 -0.000 0.000 0.267 90 T C 1.486 176.178 174.700 -0.012 0.000 1.036 90 T CA 1.429 63.507 62.100 -0.036 0.000 1.148 90 T CB -0.291 68.563 68.868 -0.023 0.000 0.863 90 T HN 0.353 nan 8.240 nan 0.000 0.436 91 N N 1.249 119.959 118.700 0.016 0.000 2.084 91 N HA 0.032 4.772 4.740 -0.000 0.000 0.190 91 N C 1.909 177.424 175.510 0.009 0.000 1.030 91 N CA 0.897 53.965 53.050 0.031 0.000 0.849 91 N CB -0.611 37.917 38.487 0.069 0.000 1.012 91 N HN 0.335 nan 8.380 nan 0.000 0.423 92 L N 0.499 121.711 121.223 -0.019 0.000 2.093 92 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 92 L C 2.125 178.981 176.870 -0.023 0.000 1.085 92 L CA 1.018 55.843 54.840 -0.024 0.000 0.755 92 L CB -0.736 41.277 42.059 -0.077 0.000 0.904 92 L HN 0.153 nan 8.230 nan 0.000 0.435 93 T N -0.041 114.489 114.554 -0.041 0.000 2.746 93 T HA -0.161 4.189 4.350 -0.000 0.000 0.267 93 T C 2.023 176.719 174.700 -0.007 0.000 1.039 93 T CA 1.339 63.421 62.100 -0.030 0.000 1.142 93 T CB -0.195 68.647 68.868 -0.043 0.000 0.866 93 T HN 0.448 nan 8.240 nan 0.000 0.444 94 A N 1.101 123.920 122.820 -0.002 0.000 1.930 94 A HA 0.049 4.369 4.320 -0.000 0.000 0.217 94 A C 2.287 179.883 177.584 0.019 0.000 1.175 94 A CA 1.057 53.100 52.037 0.009 0.000 0.627 94 A CB -0.792 18.215 19.000 0.012 0.000 0.815 94 A HN 0.465 nan 8.150 nan 0.000 0.443 95 L N -0.616 120.621 121.223 0.024 0.000 2.012 95 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 95 L C 2.550 179.444 176.870 0.041 0.000 1.073 95 L CA 1.295 56.157 54.840 0.036 0.000 0.748 95 L CB -0.648 41.437 42.059 0.043 0.000 0.891 95 L HN 0.247 nan 8.230 nan 0.000 0.431 96 V N -0.142 119.793 119.914 0.035 0.000 2.295 96 V HA -0.293 3.827 4.120 -0.000 0.000 0.246 96 V C 2.465 178.583 176.094 0.040 0.000 1.049 96 V CA 1.806 64.132 62.300 0.042 0.000 1.024 96 V CB -0.532 31.310 31.823 0.032 0.000 0.648 96 V HN 0.420 nan 8.190 nan 0.000 0.447 97 K N -0.164 120.253 120.400 0.028 0.000 2.097 97 K HA -0.151 4.169 4.320 -0.000 0.000 0.205 97 K C 2.247 178.863 176.600 0.027 0.000 1.050 97 K CA 1.165 57.467 56.287 0.024 0.000 0.938 97 K CB -0.183 32.326 32.500 0.015 0.000 0.718 97 K HN 0.412 nan 8.250 nan 0.000 0.442 98 K N 0.469 120.886 120.400 0.029 0.000 2.057 98 K HA -0.104 4.216 4.320 -0.000 0.000 0.206 98 K C 2.390 179.012 176.600 0.038 0.000 1.050 98 K CA 1.195 57.500 56.287 0.030 0.000 0.935 98 K CB -0.147 32.372 32.500 0.032 0.000 0.715 98 K HN -0.007 nan 8.250 nan 0.000 0.439 99 S N 1.144 116.873 115.700 0.049 0.000 2.359 99 S HA -0.218 4.252 4.470 -0.000 0.000 0.224 99 S C 1.963 176.592 174.600 0.048 0.000 1.035 99 S CA 1.463 59.699 58.200 0.060 0.000 1.018 99 S CB -0.075 63.174 63.200 0.081 0.000 0.876 99 S HN 0.278 nan 8.310 nan 0.000 0.448 100 Q N 0.172 119.999 119.800 0.045 0.000 2.119 100 Q HA 0.013 4.353 4.340 -0.000 0.000 0.201 100 Q C 2.468 178.481 176.000 0.022 0.000 0.972 100 Q CA 1.343 57.168 55.803 0.035 0.000 0.847 100 Q CB -0.354 28.407 28.738 0.040 0.000 0.903 100 Q HN 0.684 nan 8.270 nan 0.000 0.433 101 A N 0.942 123.775 122.820 0.022 0.000 2.015 101 A HA -0.003 4.317 4.320 -0.000 0.000 0.219 101 A C 1.992 179.584 177.584 0.013 0.000 1.163 101 A CA 1.318 53.364 52.037 0.015 0.000 0.646 101 A CB -0.349 18.660 19.000 0.015 0.000 0.806 101 A HN 0.335 nan 8.150 nan 0.000 0.448 102 A N -0.992 121.839 122.820 0.017 0.000 2.327 102 A HA 0.332 4.651 4.320 -0.000 0.000 0.228 102 A C 0.821 178.409 177.584 0.007 0.000 1.275 102 A CA 0.464 52.510 52.037 0.015 0.000 0.875 102 A CB -0.699 18.317 19.000 0.026 0.000 0.925 102 A HN 0.569 nan 8.150 nan 0.000 0.493 103 N N -2.061 116.638 118.700 -0.001 0.000 2.741 103 N HA -0.183 4.557 4.740 -0.000 0.000 0.250 103 N C -0.139 175.344 175.510 -0.044 0.000 1.115 103 N CA 0.920 53.958 53.050 -0.020 0.000 0.724 103 N CB -1.567 36.906 38.487 -0.024 0.000 1.090 103 N HN 0.791 nan 8.380 nan 0.000 0.558 104 A N 0.412 123.217 122.820 -0.024 0.000 2.276 104 A HA 0.614 4.934 4.320 -0.000 0.000 0.316 104 A C 0.697 178.260 177.584 -0.036 0.000 1.229 104 A CA -0.526 51.482 52.037 -0.048 0.000 0.851 104 A CB 0.505 19.520 19.000 0.025 0.000 1.165 104 A HN 0.220 nan 8.150 nan 0.000 0.513 105 M N 2.129 121.639 119.600 -0.151 0.000 2.238 105 M HA 0.202 4.682 4.480 -0.000 0.000 0.350 105 M C -0.013 176.492 176.300 0.341 0.000 1.321 105 M CA 0.861 56.169 55.300 0.014 0.000 1.097 105 M CB 0.009 32.505 32.600 -0.173 0.000 1.713 105 M HN 0.650 nan 8.290 nan 0.000 0.455 106 T N 2.582 117.369 114.554 0.388 0.000 2.841 106 T HA 0.759 5.109 4.350 -0.000 0.000 0.283 106 T C -0.474 174.337 174.700 0.185 0.000 1.000 106 T CA -0.696 61.599 62.100 0.324 0.000 0.977 106 T CB 1.844 70.811 68.868 0.166 0.000 0.979 106 T HN 0.724 nan 8.240 nan 0.000 0.446 107 A N 2.502 125.240 122.820 -0.137 0.000 2.380 107 A HA 0.895 5.215 4.320 -0.000 0.000 0.315 107 A C -1.428 176.021 177.584 -0.225 0.000 1.101 107 A CA -0.713 51.024 52.037 -0.499 0.000 0.771 107 A CB 1.239 19.371 19.000 -1.446 0.000 1.287 107 A HN 0.679 nan 8.150 nan 0.000 0.436 108 L N 1.802 122.922 121.223 -0.172 0.000 2.376 108 L HA 0.615 4.955 4.340 -0.000 0.000 0.275 108 L C -0.414 176.385 176.870 -0.118 0.000 0.987 108 L CA -0.356 54.441 54.840 -0.072 0.000 0.828 108 L CB 1.559 43.623 42.059 0.007 0.000 1.249 108 L HN 0.843 nan 8.230 nan 0.000 0.409 109 M N 4.374 123.893 119.600 -0.135 0.000 2.185 109 M HA 0.308 4.788 4.480 -0.000 0.000 0.357 109 M C -0.197 175.810 176.300 -0.489 0.000 1.260 109 M CA -0.064 55.112 55.300 -0.207 0.000 1.124 109 M CB 0.471 32.997 32.600 -0.124 0.000 1.600 109 M HN 0.610 nan 8.290 nan 0.000 0.467 110 E N 4.997 124.925 120.200 -0.454 0.000 2.383 110 E HA 0.276 4.626 4.350 -0.000 0.000 0.264 110 E C -0.816 175.177 176.600 -1.011 0.000 1.050 110 E CA -0.360 55.534 56.400 -0.844 0.000 0.896 110 E CB 1.154 30.621 29.700 -0.388 0.000 0.982 110 E HN 0.505 nan 8.360 nan 0.000 0.424 111 I N 2.041 121.707 120.570 -1.507 0.000 2.569 111 I HA 0.322 4.492 4.170 -0.000 0.000 0.296 111 I C -0.592 175.138 176.117 -0.645 0.000 1.028 111 I CA -0.886 59.622 61.300 -1.321 0.000 1.082 111 I CB 0.838 38.305 38.000 -0.887 0.000 1.264 111 I HN 0.531 nan 8.210 nan 0.000 0.429 112 Y N 5.105 125.031 120.300 -0.623 0.000 2.446 112 Y HA 0.691 5.241 4.550 -0.000 0.000 0.345 112 Y C 0.331 176.228 175.900 -0.004 0.000 0.984 112 Y CA -0.900 57.172 58.100 -0.045 0.000 1.058 112 Y CB 2.437 40.954 38.460 0.096 0.000 1.220 112 Y HN 0.425 nan 8.280 nan 0.000 0.455 113 I N 0.640 121.263 120.570 0.088 0.000 2.828 113 I HA 0.713 4.883 4.170 -0.000 0.000 0.302 113 I C -2.760 173.380 176.117 0.039 0.000 1.101 113 I CA -2.708 58.568 61.300 -0.040 0.000 1.031 113 I CB 2.014 39.800 38.000 -0.357 0.000 1.231 113 I HN 0.279 nan 8.210 nan 0.000 0.427 114 P HA 0.224 nan 4.420 nan 0.000 0.272 114 P C -2.429 174.894 177.300 0.039 0.000 1.230 114 P CA -1.386 61.734 63.100 0.034 0.000 0.788 114 P CB -0.258 31.445 31.700 0.005 0.000 0.949 115 P HA 0.070 nan 4.420 nan 0.000 0.237 115 P C 0.148 177.432 177.300 -0.025 0.000 1.723 115 P CA -0.122 63.008 63.100 0.050 0.000 0.882 115 P CB -0.519 31.206 31.700 0.043 0.000 1.810 116 N N 0.111 118.758 118.700 -0.088 0.000 2.381 116 N HA -0.135 4.605 4.740 -0.000 0.000 0.182 116 N C 0.400 175.504 175.510 -0.677 0.000 1.025 116 N CA 1.217 54.056 53.050 -0.351 0.000 0.888 116 N CB -0.458 37.783 38.487 -0.409 0.000 0.965 116 N HN 0.459 nan 8.380 nan 0.000 0.438 117 Y N -0.487 119.765 120.300 -0.079 0.000 2.706 117 Y HA 0.461 5.011 4.550 -0.000 0.000 0.255 117 Y C 1.151 177.032 175.900 -0.031 0.000 1.163 117 Y CA -0.284 57.724 58.100 -0.153 0.000 1.174 117 Y CB 0.434 38.590 38.460 -0.507 0.000 1.200 117 Y HN -0.038 nan 8.280 nan 0.000 0.544 118 G N 1.105 109.952 108.800 0.078 0.000 2.663 118 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.686 118 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.686 118 G C -2.112 172.869 174.900 0.135 0.000 1.246 118 G CA -0.744 44.410 45.100 0.089 0.000 0.795 118 G HN 0.002 nan 8.290 nan 0.000 0.627 119 P HA -0.096 nan 4.420 nan 0.000 0.218 119 P C 1.773 179.138 177.300 0.107 0.000 1.149 119 P CA 1.173 64.331 63.100 0.096 0.000 0.817 119 P CB 0.064 31.804 31.700 0.065 0.000 0.785 120 R N -1.305 119.260 120.500 0.109 0.000 2.066 120 R HA -0.157 4.183 4.340 -0.000 0.000 0.232 120 R C 2.599 178.975 176.300 0.127 0.000 1.131 120 R CA 1.341 57.499 56.100 0.097 0.000 0.955 120 R CB -1.119 29.232 30.300 0.084 0.000 0.851 120 R HN 0.195 nan 8.270 nan 0.000 0.432 121 Y N 1.339 121.675 120.300 0.061 0.000 2.165 121 Y HA -0.226 4.324 4.550 -0.000 0.000 0.286 121 Y C 2.321 178.280 175.900 0.098 0.000 1.155 121 Y CA 1.668 59.811 58.100 0.073 0.000 1.164 121 Y CB -0.119 38.397 38.460 0.092 0.000 0.978 121 Y HN -0.060 nan 8.280 nan 0.000 0.513 122 S N 0.107 115.903 115.700 0.160 0.000 2.382 122 S HA -0.179 4.291 4.470 -0.000 0.000 0.228 122 S C 1.861 176.489 174.600 0.047 0.000 1.027 122 S CA 1.562 59.809 58.200 0.077 0.000 0.991 122 S CB -0.205 63.066 63.200 0.119 0.000 0.823 122 S HN 0.465 nan 8.310 nan 0.000 0.469 123 K N 0.638 121.057 120.400 0.031 0.000 2.062 123 K HA 0.078 4.398 4.320 -0.000 0.000 0.205 123 K C 2.173 178.742 176.600 -0.051 0.000 1.051 123 K CA 1.035 57.322 56.287 0.000 0.000 0.941 123 K CB -0.237 32.271 32.500 0.013 0.000 0.719 123 K HN 0.330 nan 8.250 nan 0.000 0.440 124 M N -0.050 119.504 119.600 -0.076 0.000 2.108 124 M HA -0.194 4.286 4.480 -0.000 0.000 0.261 124 M C 2.090 178.273 176.300 -0.195 0.000 1.066 124 M CA 1.696 56.915 55.300 -0.135 0.000 1.107 124 M CB -0.400 32.112 32.600 -0.147 0.000 1.356 124 M HN 0.110 nan 8.290 nan 0.000 0.406 125 F N 0.818 120.528 119.950 -0.400 0.000 2.075 125 F HA -0.208 4.319 4.527 0.000 0.000 0.297 125 F C 2.333 178.010 175.800 -0.205 0.000 1.113 125 F CA 2.008 59.782 58.000 -0.377 0.000 1.218 125 F CB -0.524 38.215 39.000 -0.436 0.000 0.984 125 F HN -0.014 nan 8.300 nan 0.000 0.472 126 T N -0.257 114.278 114.554 -0.031 0.000 2.821 126 T HA -0.161 4.189 4.350 -0.000 0.000 0.267 126 T C 2.190 176.805 174.700 -0.142 0.000 1.046 126 T CA 1.570 63.580 62.100 -0.150 0.000 1.139 126 T CB -0.596 68.033 68.868 -0.399 0.000 0.871 126 T HN 0.472 nan 8.240 nan 0.000 0.454 127 S N 1.314 116.917 115.700 -0.163 0.000 2.447 127 S HA -0.065 4.405 4.470 -0.000 0.000 0.233 127 S C 2.209 176.686 174.600 -0.206 0.000 1.006 127 S CA 1.051 59.164 58.200 -0.144 0.000 0.957 127 S CB -0.557 62.578 63.200 -0.110 0.000 0.773 127 S HN 0.316 nan 8.310 nan 0.000 0.507 128 S N 1.669 117.157 115.700 -0.355 0.000 2.374 128 S HA -0.050 4.420 4.470 -0.000 0.000 0.227 128 S C 1.299 175.586 174.600 -0.522 0.000 1.037 128 S CA 1.681 59.582 58.200 -0.499 0.000 1.024 128 S CB -0.636 62.102 63.200 -0.770 0.000 0.861 128 S HN 0.656 nan 8.310 nan 0.000 0.456 129 F N 1.733 121.492 119.950 -0.318 0.000 2.186 129 F HA -0.075 4.452 4.527 -0.000 0.000 0.299 129 F C 2.796 178.481 175.800 -0.191 0.000 1.090 129 F CA 1.065 58.906 58.000 -0.266 0.000 1.307 129 F CB -1.359 37.457 39.000 -0.307 0.000 1.019 129 F HN 0.111 nan 8.300 nan 0.000 0.489 130 T N -0.528 114.009 114.554 -0.029 0.000 2.746 130 T HA -0.216 4.133 4.350 -0.000 0.000 0.267 130 T C 1.881 176.534 174.700 -0.078 0.000 1.039 130 T CA 1.486 63.556 62.100 -0.051 0.000 1.142 130 T CB -0.359 68.477 68.868 -0.054 0.000 0.866 130 T HN 0.311 nan 8.240 nan 0.000 0.444 131 Q N 0.209 119.942 119.800 -0.111 0.000 2.124 131 Q HA 0.007 4.347 4.340 -0.000 0.000 0.202 131 Q C 2.289 178.226 176.000 -0.105 0.000 0.977 131 Q CA 1.172 56.910 55.803 -0.109 0.000 0.850 131 Q CB -0.374 28.284 28.738 -0.133 0.000 0.901 131 Q HN 0.519 nan 8.270 nan 0.000 0.429 132 I N 0.604 121.096 120.570 -0.130 0.000 2.252 132 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 132 I C 2.609 178.689 176.117 -0.061 0.000 1.102 132 I CA 1.229 62.467 61.300 -0.103 0.000 1.385 132 I CB -0.393 37.528 38.000 -0.131 0.000 1.064 132 I HN 0.235 nan 8.210 nan 0.000 0.414 133 S N 0.623 116.291 115.700 -0.054 0.000 2.368 133 S HA -0.233 4.237 4.470 -0.000 0.000 0.225 133 S C 1.824 176.397 174.600 -0.045 0.000 1.030 133 S CA 1.370 59.542 58.200 -0.046 0.000 0.999 133 S CB -0.568 62.593 63.200 -0.066 0.000 0.844 133 S HN 0.493 nan 8.310 nan 0.000 0.459 134 E N 1.025 121.195 120.200 -0.051 0.000 2.110 134 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 134 E C 1.728 178.310 176.600 -0.030 0.000 0.988 134 E CA 1.357 57.733 56.400 -0.041 0.000 0.804 134 E CB -0.256 29.418 29.700 -0.045 0.000 0.745 134 E HN 0.690 nan 8.360 nan 0.000 0.458 135 D N -0.543 119.836 120.400 -0.035 0.000 2.277 135 D HA -0.075 4.565 4.640 -0.000 0.000 0.208 135 D C 1.671 177.963 176.300 -0.013 0.000 0.962 135 D CA 1.484 55.467 54.000 -0.027 0.000 0.865 135 D CB 0.255 41.032 40.800 -0.039 0.000 0.939 135 D HN 0.207 nan 8.370 nan 0.000 0.510 136 T N -4.431 110.119 114.554 -0.006 0.000 2.975 136 T HA 0.136 4.486 4.350 -0.000 0.000 0.261 136 T C 0.884 175.606 174.700 0.036 0.000 0.984 136 T CA 0.286 62.394 62.100 0.013 0.000 0.911 136 T CB 0.024 68.900 68.868 0.014 0.000 1.127 136 T HN 0.017 nan 8.240 nan 0.000 0.514 137 N N 1.089 119.810 118.700 0.034 0.000 2.828 137 N HA -0.147 4.592 4.740 -0.000 0.000 0.248 137 N C 0.144 175.739 175.510 0.142 0.000 1.044 137 N CA 0.726 53.820 53.050 0.073 0.000 0.851 137 N CB -1.611 36.935 38.487 0.099 0.000 1.136 137 N HN 0.994 nan 8.380 nan 0.000 0.572 138 A N -0.025 122.853 122.820 0.097 0.000 2.520 138 A HA 0.272 4.591 4.320 -0.000 0.000 0.235 138 A C 0.112 177.766 177.584 0.117 0.000 1.065 138 A CA 0.339 52.450 52.037 0.123 0.000 0.764 138 A CB 0.059 19.088 19.000 0.049 0.000 1.002 138 A HN 0.429 nan 8.150 nan 0.000 0.502 139 H N 0.578 119.611 119.070 -0.063 0.000 2.580 139 H HA 0.426 4.982 4.556 0.000 0.000 0.322 139 H C -0.109 175.091 175.328 -0.214 0.000 1.082 139 H CA -0.130 55.842 56.048 -0.126 0.000 1.383 139 H CB 0.723 30.400 29.762 -0.142 0.000 1.450 139 H HN 0.526 nan 8.280 nan 0.000 0.505 140 L N 4.497 125.632 121.223 -0.147 0.000 2.331 140 L HA 0.268 4.608 4.340 -0.000 0.000 0.278 140 L C 0.017 176.821 176.870 -0.110 0.000 1.106 140 L CA 0.058 54.826 54.840 -0.121 0.000 0.824 140 L CB 0.423 42.424 42.059 -0.098 0.000 1.142 140 L HN 0.501 nan 8.230 nan 0.000 0.443 141 M N 2.675 122.206 119.600 -0.116 0.000 2.528 141 M HA 0.297 4.777 4.480 -0.000 0.000 0.321 141 M C -0.231 176.052 176.300 -0.028 0.000 1.153 141 M CA -0.746 54.512 55.300 -0.069 0.000 0.951 141 M CB 1.996 34.550 32.600 -0.077 0.000 1.705 141 M HN 0.426 nan 8.290 nan 0.000 0.451 142 N N 0.964 119.673 118.700 0.014 0.000 2.454 142 N HA 0.048 4.788 4.740 -0.000 0.000 0.254 142 N C -1.266 174.301 175.510 0.094 0.000 1.228 142 N CA 0.183 53.265 53.050 0.053 0.000 0.900 142 N CB 0.449 38.960 38.487 0.040 0.000 1.089 142 N HN 0.395 nan 8.380 nan 0.000 0.449 143 F N 5.295 125.193 119.950 -0.086 0.000 2.506 143 F HA 0.131 4.657 4.527 -0.000 0.000 0.371 143 F C 0.656 176.345 175.800 -0.185 0.000 1.078 143 F CA -1.271 56.608 58.000 -0.200 0.000 1.195 143 F CB -0.462 38.475 39.000 -0.105 0.000 1.099 143 F HN 0.531 nan 8.300 nan 0.000 0.548 144 F N 3.496 123.301 119.950 -0.241 0.000 2.604 144 F HA -0.056 4.471 4.527 -0.000 0.000 0.298 144 F C 1.490 176.965 175.800 -0.542 0.000 1.131 144 F CA 0.495 58.269 58.000 -0.377 0.000 1.457 144 F CB -0.993 37.765 39.000 -0.403 0.000 1.095 144 F HN 0.279 nan 8.300 nan 0.000 0.574 145 M N 0.503 119.488 119.600 -1.025 0.000 2.492 145 M HA 0.077 4.557 4.480 -0.000 0.000 0.262 145 M C 2.023 178.030 176.300 -0.489 0.000 1.090 145 M CA 0.674 55.508 55.300 -0.775 0.000 1.110 145 M CB -0.972 30.919 32.600 -1.181 0.000 1.407 145 M HN 0.389 nan 8.290 nan 0.000 0.470 146 L N 0.864 121.821 121.223 -0.444 0.000 2.079 146 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 146 L C 1.418 178.186 176.870 -0.170 0.000 1.081 146 L CA 1.410 56.098 54.840 -0.254 0.000 0.752 146 L CB -0.651 41.266 42.059 -0.237 0.000 0.896 146 L HN 0.370 nan 8.230 nan 0.000 0.433 147 D N -1.681 118.631 120.400 -0.146 0.000 2.463 147 D HA 0.034 4.674 4.640 -0.000 0.000 0.224 147 D C 1.338 177.587 176.300 -0.085 0.000 1.174 147 D CA 0.129 54.069 54.000 -0.098 0.000 0.829 147 D CB 0.317 41.071 40.800 -0.077 0.000 0.993 147 D HN 0.152 nan 8.370 nan 0.000 0.497 148 I N 0.394 120.904 120.570 -0.100 0.000 3.443 148 I HA 0.188 4.358 4.170 -0.000 0.000 0.277 148 I C 2.278 178.359 176.117 -0.060 0.000 1.169 148 I CA 0.510 61.767 61.300 -0.071 0.000 1.419 148 I CB -0.957 37.005 38.000 -0.062 0.000 1.331 148 I HN 0.096 nan 8.210 nan 0.000 0.458 149 A N 1.033 123.805 122.820 -0.081 0.000 2.070 149 A HA -0.021 4.299 4.320 -0.000 0.000 0.220 149 A C 2.140 179.702 177.584 -0.037 0.000 1.159 149 A CA 1.710 53.715 52.037 -0.055 0.000 0.656 149 A CB -1.096 17.868 19.000 -0.060 0.000 0.800 149 A HN 0.441 nan 8.150 nan 0.000 0.453 150 G N -1.146 107.629 108.800 -0.041 0.000 2.985 150 G HA2 0.198 4.158 3.960 -0.000 0.000 0.209 150 G HA3 0.198 4.158 3.960 -0.000 0.000 0.209 150 G C 0.343 175.229 174.900 -0.023 0.000 1.165 150 G CA -0.071 45.011 45.100 -0.029 0.000 0.776 150 G HN 0.386 nan 8.290 nan 0.000 0.541 151 K N 0.937 121.323 120.400 -0.023 0.000 2.292 151 K HA 0.290 4.610 4.320 -0.000 0.000 0.270 151 K C 1.326 177.921 176.600 -0.008 0.000 1.062 151 K CA -0.107 56.170 56.287 -0.016 0.000 0.916 151 K CB 1.666 34.154 32.500 -0.020 0.000 1.166 151 K HN 0.096 nan 8.250 nan 0.000 0.458 152 S N 1.581 117.278 115.700 -0.004 0.000 2.419 152 S HA -0.187 4.283 4.470 -0.000 0.000 0.233 152 S C 1.278 175.882 174.600 0.008 0.000 1.016 152 S CA 1.331 59.532 58.200 0.003 0.000 0.974 152 S CB -0.200 63.002 63.200 0.003 0.000 0.786 152 S HN 0.698 nan 8.310 nan 0.000 0.492 153 D N 1.486 121.889 120.400 0.004 0.000 2.371 153 D HA -0.051 4.589 4.640 -0.000 0.000 0.221 153 D C 1.487 177.792 176.300 0.010 0.000 0.986 153 D CA 0.453 54.457 54.000 0.006 0.000 0.899 153 D CB -0.267 40.534 40.800 0.002 0.000 0.902 153 D HN 0.496 nan 8.370 nan 0.000 0.530 154 L N -0.914 120.314 121.223 0.009 0.000 2.693 154 L HA 0.229 4.569 4.340 -0.000 0.000 0.235 154 L C 0.481 177.369 176.870 0.030 0.000 1.127 154 L CA -0.056 54.791 54.840 0.013 0.000 0.914 154 L CB 0.194 42.253 42.059 -0.001 0.000 1.193 154 L HN -0.091 nan 8.230 nan 0.000 0.502 155 M N 0.106 119.725 119.600 0.033 0.000 2.528 155 M HA 0.366 4.846 4.480 -0.000 0.000 0.321 155 M C -0.231 176.108 176.300 0.065 0.000 1.153 155 M CA -0.365 54.964 55.300 0.049 0.000 0.951 155 M CB 1.874 34.492 32.600 0.030 0.000 1.705 155 M HN 0.004 nan 8.290 nan 0.000 0.451 156 Q N 0.816 120.676 119.800 0.100 0.000 2.443 156 Q HA 0.149 4.489 4.340 -0.000 0.000 0.232 156 Q C 0.764 176.818 176.000 0.090 0.000 1.026 156 Q CA -0.398 55.472 55.803 0.111 0.000 0.924 156 Q CB 0.677 29.522 28.738 0.179 0.000 1.256 156 Q HN 0.488 nan 8.270 nan 0.000 0.519 157 N N 1.784 120.532 118.700 0.080 0.000 2.144 157 N HA -0.220 4.520 4.740 -0.000 0.000 0.195 157 N C 0.967 176.517 175.510 0.066 0.000 1.006 157 N CA 1.840 54.928 53.050 0.063 0.000 0.880 157 N CB -0.341 38.180 38.487 0.058 0.000 1.018 157 N HN 0.639 nan 8.380 nan 0.000 0.443 158 D N -0.601 119.857 120.400 0.097 0.000 2.378 158 D HA 0.008 4.648 4.640 -0.000 0.000 0.227 158 D C 0.202 176.526 176.300 0.040 0.000 1.012 158 D CA 0.551 54.603 54.000 0.087 0.000 0.905 158 D CB -0.246 40.645 40.800 0.151 0.000 0.895 158 D HN -0.024 nan 8.370 nan 0.000 0.532 159 S N -1.714 114.006 115.700 0.034 0.000 3.146 159 S HA -0.225 4.245 4.470 -0.000 0.000 0.285 159 S C 0.874 175.449 174.600 -0.040 0.000 1.293 159 S CA 1.075 59.276 58.200 0.002 0.000 1.137 159 S CB -1.664 61.534 63.200 -0.004 0.000 1.357 159 S HN 0.463 nan 8.310 nan 0.000 0.678 160 L N -1.097 120.073 121.223 -0.088 0.000 2.526 160 L HA 0.288 4.628 4.340 -0.000 0.000 0.210 160 L C 0.569 177.240 176.870 -0.332 0.000 1.048 160 L CA 0.463 55.139 54.840 -0.273 0.000 0.852 160 L CB 0.167 41.928 42.059 -0.497 0.000 1.128 160 L HN 0.306 nan 8.230 nan 0.000 0.482 161 H N 0.508 119.584 119.070 0.010 0.000 2.459 161 H HA 0.282 4.838 4.556 -0.000 0.000 0.332 161 H C -2.299 173.080 175.328 0.084 0.000 1.094 161 H CA -2.148 53.926 56.048 0.044 0.000 1.224 161 H CB 0.746 30.535 29.762 0.046 0.000 1.449 161 H HN -0.108 nan 8.280 nan 0.000 0.484 162 P HA -0.046 nan 4.420 nan 0.000 0.269 162 P C -0.449 176.948 177.300 0.162 0.000 1.215 162 P CA -0.261 62.930 63.100 0.152 0.000 0.780 162 P CB 0.979 32.767 31.700 0.147 0.000 0.898 163 N N 1.312 120.078 118.700 0.110 0.000 2.566 163 N HA 0.141 4.881 4.740 -0.000 0.000 0.299 163 N C 1.035 176.589 175.510 0.073 0.000 1.277 163 N CA -0.598 52.509 53.050 0.094 0.000 0.965 163 N CB 0.174 38.703 38.487 0.070 0.000 1.142 163 N HN 0.311 nan 8.380 nan 0.000 0.596 164 K N -0.181 120.251 120.400 0.053 0.000 2.097 164 K HA -0.132 4.188 4.320 -0.000 0.000 0.206 164 K C 1.579 178.196 176.600 0.028 0.000 1.049 164 K CA 1.222 57.532 56.287 0.038 0.000 0.933 164 K CB -0.109 32.405 32.500 0.023 0.000 0.717 164 K HN 0.554 nan 8.250 nan 0.000 0.442 165 K N 0.067 120.480 120.400 0.023 0.000 2.211 165 K HA -0.077 4.243 4.320 -0.000 0.000 0.203 165 K C 1.824 178.427 176.600 0.005 0.000 1.050 165 K CA 1.019 57.312 56.287 0.010 0.000 0.945 165 K CB -0.100 32.405 32.500 0.008 0.000 0.732 165 K HN 0.264 nan 8.250 nan 0.000 0.451 166 A N 0.832 123.661 122.820 0.016 0.000 2.015 166 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 166 A C 1.893 179.470 177.584 -0.012 0.000 1.163 166 A CA 0.925 52.963 52.037 0.001 0.000 0.646 166 A CB -0.244 18.768 19.000 0.021 0.000 0.806 166 A HN 0.327 nan 8.150 nan 0.000 0.448 167 Q N -0.485 119.329 119.800 0.022 0.000 2.084 167 Q HA -0.110 4.230 4.340 -0.000 0.000 0.202 167 Q C -0.434 175.574 176.000 0.014 0.000 0.978 167 Q CA 1.722 57.555 55.803 0.050 0.000 0.844 167 Q CB -1.790 27.003 28.738 0.092 0.000 0.898 167 Q HN 0.487 nan 8.270 nan 0.000 0.426 168 P HA -0.097 nan 4.420 nan 0.000 0.218 168 P C 1.519 178.781 177.300 -0.063 0.000 1.149 168 P CA 0.978 64.059 63.100 -0.031 0.000 0.817 168 P CB -0.157 31.524 31.700 -0.032 0.000 0.785 169 L N -1.388 119.792 121.223 -0.072 0.000 2.027 169 L HA -0.131 4.209 4.340 -0.000 0.000 0.206 169 L C 2.447 179.221 176.870 -0.160 0.000 1.074 169 L CA 1.357 56.141 54.840 -0.094 0.000 0.745 169 L CB -0.832 41.182 42.059 -0.076 0.000 0.898 169 L HN -0.104 nan 8.230 nan 0.000 0.433 170 I N -0.503 119.922 120.570 -0.242 0.000 2.286 170 I HA -0.290 3.880 4.170 -0.000 0.000 0.248 170 I C 2.854 178.666 176.117 -0.508 0.000 1.115 170 I CA 1.056 62.039 61.300 -0.529 0.000 1.392 170 I CB -0.394 37.069 38.000 -0.894 0.000 1.065 170 I HN 0.268 nan 8.210 nan 0.000 0.418 171 R N 1.189 121.557 120.500 -0.220 0.000 2.096 171 R HA -0.232 4.108 4.340 -0.000 0.000 0.240 171 R C 1.718 177.969 176.300 -0.082 0.000 1.139 171 R CA 2.306 58.368 56.100 -0.063 0.000 0.952 171 R CB -0.277 30.024 30.300 0.001 0.000 0.854 171 R HN 0.311 nan 8.270 nan 0.000 0.436 172 D N 0.255 120.600 120.400 -0.092 0.000 2.149 172 D HA -0.113 4.527 4.640 -0.000 0.000 0.201 172 D C 1.808 178.108 176.300 -0.000 0.000 0.972 172 D CA 1.047 55.023 54.000 -0.040 0.000 0.835 172 D CB -0.155 40.608 40.800 -0.062 0.000 0.966 172 D HN 0.444 nan 8.370 nan 0.000 0.476 173 E N 0.088 120.238 120.200 -0.085 0.000 2.058 173 E HA -0.152 4.198 4.350 -0.000 0.000 0.194 173 E C 2.021 178.589 176.600 -0.054 0.000 0.997 173 E CA 0.816 57.172 56.400 -0.074 0.000 0.801 173 E CB -0.029 29.595 29.700 -0.128 0.000 0.746 173 E HN 0.182 nan 8.360 nan 0.000 0.450 174 M N -0.262 119.244 119.600 -0.156 0.000 2.254 174 M HA -0.119 4.361 4.480 -0.000 0.000 0.265 174 M C 2.164 178.513 176.300 0.082 0.000 1.066 174 M CA 1.181 56.419 55.300 -0.104 0.000 1.123 174 M CB -0.921 31.460 32.600 -0.365 0.000 1.388 174 M HN 0.177 nan 8.290 nan 0.000 0.425 175 Y N 1.337 121.625 120.300 -0.020 0.000 2.128 175 Y HA -0.308 4.242 4.550 -0.000 0.000 0.284 175 Y C 2.134 178.085 175.900 0.085 0.000 1.154 175 Y CA 2.467 60.589 58.100 0.036 0.000 1.149 175 Y CB -0.410 38.023 38.460 -0.045 0.000 0.976 175 Y HN 0.359 nan 8.280 nan 0.000 0.505 176 D N -1.171 119.306 120.400 0.129 0.000 2.117 176 D HA -0.154 4.486 4.640 -0.000 0.000 0.198 176 D C 2.192 178.508 176.300 0.026 0.000 0.982 176 D CA 1.682 55.717 54.000 0.059 0.000 0.828 176 D CB -0.174 40.687 40.800 0.101 0.000 0.967 176 D HN 0.309 nan 8.370 nan 0.000 0.464 177 S N -0.633 115.099 115.700 0.052 0.000 2.382 177 S HA -0.077 4.393 4.470 -0.000 0.000 0.228 177 S C 2.020 176.706 174.600 0.144 0.000 1.027 177 S CA 0.628 58.877 58.200 0.081 0.000 0.991 177 S CB -0.224 63.017 63.200 0.069 0.000 0.823 177 S HN 0.327 nan 8.310 nan 0.000 0.469 178 I N 1.243 121.904 120.570 0.152 0.000 2.252 178 I HA -0.176 3.994 4.170 -0.000 0.000 0.245 178 I C 2.485 178.663 176.117 0.102 0.000 1.102 178 I CA 1.106 62.552 61.300 0.243 0.000 1.385 178 I CB -0.235 37.915 38.000 0.251 0.000 1.064 178 I HN 0.238 nan 8.210 nan 0.000 0.414 179 K N 1.562 121.922 120.400 -0.067 0.000 2.057 179 K HA -0.211 4.109 4.320 -0.000 0.000 0.207 179 K C 2.091 178.684 176.600 -0.012 0.000 1.049 179 K CA 1.547 57.757 56.287 -0.129 0.000 0.931 179 K CB 0.046 32.385 32.500 -0.268 0.000 0.714 179 K HN 0.173 nan 8.250 nan 0.000 0.440 180 K N -0.481 119.950 120.400 0.053 0.000 2.097 180 K HA -0.182 4.138 4.320 -0.000 0.000 0.206 180 K C 1.852 178.569 176.600 0.195 0.000 1.049 180 K CA 1.440 57.789 56.287 0.103 0.000 0.933 180 K CB -0.295 32.268 32.500 0.104 0.000 0.717 180 K HN 0.308 nan 8.250 nan 0.000 0.442 181 W N 1.766 123.070 121.300 0.007 0.000 2.355 181 W HA -0.130 4.530 4.660 0.000 0.000 0.309 181 W C 1.247 177.742 176.519 -0.039 0.000 1.206 181 W CA 1.245 58.595 57.345 0.009 0.000 1.284 181 W CB -0.436 29.040 29.460 0.026 0.000 1.145 181 W HN -0.072 nan 8.180 nan 0.000 0.502 182 L N 0.456 121.622 121.223 -0.096 0.000 2.478 182 L HA -0.049 4.291 4.340 -0.000 0.000 0.223 182 L C 1.585 178.361 176.870 -0.156 0.000 1.140 182 L CA 0.958 55.608 54.840 -0.316 0.000 0.842 182 L CB -0.747 41.085 42.059 -0.379 0.000 0.953 182 L HN 0.088 nan 8.230 nan 0.000 0.452 183 N N -0.756 117.908 118.700 -0.060 0.000 2.409 183 N HA -0.008 4.732 4.740 -0.000 0.000 0.174 183 N C 0.567 176.081 175.510 0.006 0.000 1.037 183 N CA -0.105 52.929 53.050 -0.027 0.000 0.898 183 N CB 0.214 38.701 38.487 -0.000 0.000 1.010 183 N HN 0.377 nan 8.380 nan 0.000 0.445 184 N N 0.000 118.730 118.700 0.051 0.000 1.763 184 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 184 N CA 0.000 53.109 53.050 0.098 0.000 0.885 184 N CB 0.000 38.631 38.487 0.240 0.000 1.341 184 N HN 0.000 nan 8.380 nan 0.000 0.667