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 3lp9_1_B DATA FIRST_RESID 1 DATA SEQUENCE TKPGYINAAF RSSKNNEAYF FINDKYVLLD YAPGSSRDKV LYGPTPVRDG DATA SEQUENCE FKSLNQTIFG SYGIDCSFDT ENNEAFIFYE NFCALIDYAP HSKKDKIILG DATA SEQUENCE PKKIADVFPF FEGTVFESGI DAAYRSTRGK EVYLFKGDQY ARIDYGSNSM DATA SEQUENCE VNKEIKSISS GYPCFRNTIF ESGADAAFAS HKTNEVYFFK DDHYARVKVT DATA SEQUENCE P??KL?IMDG VREIVDYWPS LKDIVPL 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.787 174.700 0.144 0.000 1.109 1 T CA 0.000 62.169 62.100 0.116 0.000 1.349 1 T CB 0.000 68.963 68.868 0.159 0.000 0.612 2 K N 3.166 123.684 120.400 0.198 0.000 2.126 2 K HA 0.560 4.880 4.320 0.000 0.000 0.257 2 K C -2.509 174.228 176.600 0.229 0.000 1.007 2 K CA -1.972 54.453 56.287 0.230 0.000 0.928 2 K CB 0.393 33.071 32.500 0.297 0.000 1.013 2 K HN 0.405 nan 8.250 nan 0.000 0.473 3 P HA -0.064 nan 4.420 nan 0.000 0.264 3 P C 0.466 177.732 177.300 -0.058 0.000 1.183 3 P CA 0.889 64.026 63.100 0.060 0.000 0.763 3 P CB 0.470 32.194 31.700 0.039 0.000 0.807 4 G N 0.484 109.238 108.800 -0.076 0.000 2.179 4 G HA2 -0.256 3.704 3.960 0.000 0.000 0.260 4 G HA3 -0.256 3.704 3.960 0.000 0.000 0.260 4 G C -0.234 174.467 174.900 -0.331 0.000 0.977 4 G CA -0.268 44.698 45.100 -0.223 0.000 0.641 4 G HN 0.421 nan 8.290 nan 0.000 0.533 5 Y N -0.051 120.280 120.300 0.052 0.000 2.453 5 Y HA 0.664 5.215 4.550 0.000 0.000 0.326 5 Y C 1.341 177.269 175.900 0.047 0.000 1.186 5 Y CA -1.441 56.684 58.100 0.041 0.000 1.200 5 Y CB 0.754 39.243 38.460 0.049 0.000 1.247 5 Y HN 0.112 nan 8.280 nan 0.000 0.482 6 I N 2.279 122.965 120.570 0.193 0.000 2.664 6 I HA -0.126 4.044 4.170 0.000 0.000 0.284 6 I C 0.900 177.119 176.117 0.170 0.000 1.154 6 I CA 0.555 61.888 61.300 0.054 0.000 1.402 6 I CB 0.146 37.954 38.000 -0.320 0.000 1.395 6 I HN 0.599 nan 8.210 nan 0.000 0.545 7 N N 4.742 123.578 118.700 0.227 0.000 2.388 7 N HA 0.247 4.987 4.740 0.000 0.000 0.176 7 N C -0.210 175.491 175.510 0.318 0.000 1.062 7 N CA 0.385 53.597 53.050 0.269 0.000 0.895 7 N CB 0.575 39.231 38.487 0.282 0.000 1.018 7 N HN 0.749 nan 8.380 nan 0.000 0.456 8 A N -0.961 122.087 122.820 0.380 0.000 2.601 8 A HA 0.835 5.155 4.320 0.000 0.000 0.291 8 A C -1.706 176.187 177.584 0.515 0.000 1.075 8 A CA -0.120 52.199 52.037 0.471 0.000 0.671 8 A CB 0.976 20.270 19.000 0.488 0.000 1.277 8 A HN 0.219 nan 8.150 nan 0.000 0.417 9 A N -0.080 123.066 122.820 0.543 0.000 2.605 9 A HA 0.892 5.212 4.320 0.000 0.000 0.294 9 A C -1.157 176.767 177.584 0.566 0.000 1.062 9 A CA -0.027 52.281 52.037 0.451 0.000 0.682 9 A CB 0.692 19.903 19.000 0.350 0.000 1.278 9 A HN 2.279 nan 8.150 nan 0.000 0.410 10 F N -0.348 119.806 119.950 0.340 0.000 2.641 10 F HA 0.772 5.299 4.527 0.000 0.000 0.308 10 F C -0.473 175.455 175.800 0.213 0.000 1.105 10 F CA -0.928 57.265 58.000 0.323 0.000 0.964 10 F CB 1.423 40.566 39.000 0.238 0.000 1.294 10 F HN 0.673 nan 8.300 nan 0.000 0.442 11 R N 2.419 123.267 120.500 0.580 0.000 2.389 11 R HA 0.309 4.649 4.340 0.000 0.000 0.295 11 R C -0.203 176.396 176.300 0.498 0.000 1.075 11 R CA -0.047 56.317 56.100 0.440 0.000 1.005 11 R CB 1.341 31.881 30.300 0.400 0.000 0.987 11 R HN 0.912 nan 8.270 nan 0.000 0.452 12 S N 1.037 117.003 115.700 0.444 0.000 2.580 12 S HA 0.004 4.474 4.470 0.000 0.000 0.274 12 S C 1.452 176.409 174.600 0.595 0.000 1.329 12 S CA -0.166 58.370 58.200 0.560 0.000 1.036 12 S CB 1.060 64.514 63.200 0.423 0.000 0.919 12 S HN 0.708 nan 8.310 nan 0.000 0.515 13 S N 3.409 119.479 115.700 0.616 0.000 2.442 13 S HA 0.008 4.478 4.470 0.000 0.000 0.236 13 S C 0.383 175.230 174.600 0.411 0.000 1.007 13 S CA 0.677 59.148 58.200 0.453 0.000 0.965 13 S CB -0.379 63.031 63.200 0.349 0.000 0.773 13 S HN 0.689 nan 8.310 nan 0.000 0.504 14 K N 2.382 123.002 120.400 0.366 0.000 2.297 14 K HA 0.231 4.551 4.320 0.000 0.000 0.286 14 K C -0.362 176.327 176.600 0.148 0.000 1.053 14 K CA -0.437 55.985 56.287 0.225 0.000 0.940 14 K CB 0.287 32.846 32.500 0.099 0.000 1.019 14 K HN 0.155 nan 8.250 nan 0.000 0.475 15 N N 2.824 121.528 118.700 0.007 0.000 2.292 15 N HA -0.137 4.603 4.740 0.000 0.000 0.258 15 N C -0.358 174.843 175.510 -0.515 0.000 1.261 15 N CA 0.863 53.724 53.050 -0.317 0.000 0.845 15 N CB 0.119 38.511 38.487 -0.158 0.000 1.064 15 N HN 0.514 nan 8.380 nan 0.000 0.471 16 N N 0.209 118.224 118.700 -1.141 0.000 2.714 16 N HA -0.219 4.521 4.740 0.000 0.000 0.250 16 N C -1.275 174.001 175.510 -0.389 0.000 1.117 16 N CA 0.964 53.562 53.050 -0.754 0.000 0.719 16 N CB -1.176 36.980 38.487 -0.551 0.000 1.081 16 N HN 0.726 nan 8.380 nan 0.000 0.557 17 E N -0.382 119.825 120.200 0.012 0.000 2.212 17 E HA 0.774 5.124 4.350 0.000 0.000 0.268 17 E C -0.469 176.227 176.600 0.160 0.000 0.902 17 E CA -0.651 55.780 56.400 0.051 0.000 0.779 17 E CB 1.723 31.361 29.700 -0.103 0.000 1.172 17 E HN 0.291 nan 8.360 nan 0.000 0.409 18 A N 2.660 125.297 122.820 -0.304 0.000 2.475 18 A HA 0.585 4.905 4.320 0.000 0.000 0.301 18 A C -1.813 175.177 177.584 -0.990 0.000 1.059 18 A CA -0.600 51.053 52.037 -0.639 0.000 0.710 18 A CB 0.738 19.051 19.000 -1.146 0.000 1.288 18 A HN 0.585 nan 8.150 nan 0.000 0.408 19 Y N 1.052 120.842 120.300 -0.850 0.000 2.330 19 Y HA 0.616 5.166 4.550 0.000 0.000 0.336 19 Y C -0.585 174.981 175.900 -0.556 0.000 1.036 19 Y CA -0.198 57.394 58.100 -0.846 0.000 1.125 19 Y CB 1.286 39.062 38.460 -1.139 0.000 1.194 19 Y HN 0.494 nan 8.280 nan 0.000 0.469 20 F N 3.156 122.743 119.950 -0.605 0.000 2.495 20 F HA 0.465 4.992 4.527 0.000 0.000 0.327 20 F C -0.908 174.560 175.800 -0.553 0.000 1.103 20 F CA -2.251 55.476 58.000 -0.455 0.000 0.949 20 F CB 0.890 39.659 39.000 -0.384 0.000 1.142 20 F HN 0.269 nan 8.300 nan 0.000 0.457 21 F N 3.904 124.015 119.950 0.268 0.000 2.426 21 F HA 0.600 5.127 4.527 0.000 0.000 0.348 21 F C -0.085 175.836 175.800 0.200 0.000 1.124 21 F CA -0.674 57.481 58.000 0.258 0.000 1.008 21 F CB 1.208 40.358 39.000 0.250 0.000 1.139 21 F HN 0.142 nan 8.300 nan 0.000 0.452 22 I N 3.720 124.471 120.570 0.301 0.000 2.466 22 I HA 0.324 4.495 4.170 0.000 0.000 0.289 22 I C 0.182 176.420 176.117 0.200 0.000 1.026 22 I CA -0.592 60.825 61.300 0.195 0.000 1.078 22 I CB 1.507 39.561 38.000 0.090 0.000 1.249 22 I HN 0.781 nan 8.210 nan 0.000 0.429 23 N N 3.368 122.181 118.700 0.188 0.000 1.276 23 N HA -0.314 4.426 4.740 0.000 0.000 0.137 23 N C 0.139 175.790 175.510 0.235 0.000 0.642 23 N CA 2.071 55.231 53.050 0.184 0.000 0.986 23 N CB -0.504 38.055 38.487 0.119 0.000 1.277 23 N HN 0.918 nan 8.380 nan 0.000 0.495 24 D N 1.588 122.108 120.400 0.201 0.000 2.463 24 D HA 0.174 4.814 4.640 0.000 0.000 0.224 24 D C -0.300 176.157 176.300 0.262 0.000 1.174 24 D CA 0.315 54.447 54.000 0.220 0.000 0.829 24 D CB 0.196 41.082 40.800 0.144 0.000 0.993 24 D HN 0.347 nan 8.370 nan 0.000 0.497 25 K N -0.125 120.444 120.400 0.281 0.000 2.208 25 K HA 0.575 4.896 4.320 0.000 0.000 0.241 25 K C -0.808 176.034 176.600 0.404 0.000 1.087 25 K CA -0.991 55.464 56.287 0.280 0.000 0.883 25 K CB 1.563 34.107 32.500 0.074 0.000 1.360 25 K HN 0.140 nan 8.250 nan 0.000 0.496 26 Y N -2.534 117.839 120.300 0.123 0.000 2.624 26 Y HA 0.547 5.097 4.550 0.000 0.000 0.334 26 Y C -1.280 174.561 175.900 -0.099 0.000 1.155 26 Y CA -1.415 56.647 58.100 -0.062 0.000 1.046 26 Y CB 0.972 39.333 38.460 -0.165 0.000 1.316 26 Y HN 0.321 nan 8.280 nan 0.000 0.457 27 V N 1.552 121.371 119.914 -0.157 0.000 2.680 27 V HA 0.762 4.882 4.120 0.000 0.000 0.309 27 V C -1.294 174.642 176.094 -0.263 0.000 1.052 27 V CA -0.929 61.210 62.300 -0.268 0.000 0.908 27 V CB 1.517 33.172 31.823 -0.278 0.000 1.001 27 V HN 0.961 nan 8.190 nan 0.000 0.431 28 L N 5.242 126.316 121.223 -0.248 0.000 2.264 28 L HA 0.744 5.085 4.340 0.000 0.000 0.289 28 L C -0.772 175.771 176.870 -0.545 0.000 1.044 28 L CA -0.328 54.221 54.840 -0.484 0.000 0.807 28 L CB 0.996 42.859 42.059 -0.326 0.000 1.192 28 L HN 0.846 nan 8.230 nan 0.000 0.425 29 L N 4.911 125.682 121.223 -0.754 0.000 2.333 29 L HA 0.475 4.815 4.340 0.000 0.000 0.280 29 L C -0.737 175.850 176.870 -0.472 0.000 1.004 29 L CA -0.237 54.191 54.840 -0.687 0.000 0.820 29 L CB 1.532 42.944 42.059 -1.078 0.000 1.247 29 L HN 0.667 nan 8.230 nan 0.000 0.416 30 D N 3.182 123.369 120.400 -0.354 0.000 2.435 30 D HA 0.004 4.644 4.640 0.000 0.000 0.230 30 D C 0.360 176.484 176.300 -0.293 0.000 1.215 30 D CA -0.133 53.700 54.000 -0.277 0.000 0.947 30 D CB 0.304 40.968 40.800 -0.226 0.000 1.048 30 D HN 0.507 nan 8.370 nan 0.000 0.512 31 Y N 2.581 122.660 120.300 -0.368 0.000 2.529 31 Y HA 0.391 4.941 4.550 0.000 0.000 0.290 31 Y C 1.198 177.106 175.900 0.014 0.000 1.177 31 Y CA -0.446 57.427 58.100 -0.378 0.000 1.305 31 Y CB -0.957 37.270 38.460 -0.388 0.000 1.047 31 Y HN 0.359 nan 8.280 nan 0.000 0.522 32 A N 2.008 124.612 122.820 -0.360 0.000 1.804 32 A HA -0.199 4.121 4.320 0.000 0.000 0.242 32 A C -2.251 175.311 177.584 -0.036 0.000 1.229 32 A CA 0.216 52.121 52.037 -0.220 0.000 0.751 32 A CB -1.498 17.436 19.000 -0.110 0.000 1.169 32 A HN 0.523 nan 8.150 nan 0.000 0.290 33 P HA 0.387 nan 4.420 nan 0.000 0.276 33 P C 1.057 178.468 177.300 0.185 0.000 1.230 33 P CA 1.264 64.531 63.100 0.278 0.000 0.776 33 P CB 1.099 33.071 31.700 0.454 0.000 0.888 34 G N 1.658 110.588 108.800 0.217 0.000 2.176 34 G HA2 -0.211 3.749 3.960 0.000 0.000 0.253 34 G HA3 -0.211 3.749 3.960 0.000 0.000 0.253 34 G C 0.198 175.155 174.900 0.095 0.000 0.979 34 G CA 0.465 45.653 45.100 0.147 0.000 0.641 34 G HN 0.963 nan 8.290 nan 0.000 0.530 35 S N -1.662 114.083 115.700 0.076 0.000 2.840 35 S HA 0.798 5.268 4.470 0.000 0.000 0.307 35 S C 0.535 175.149 174.600 0.022 0.000 1.180 35 S CA 0.765 58.988 58.200 0.040 0.000 0.846 35 S CB 1.465 64.675 63.200 0.016 0.000 1.233 35 S HN 1.543 nan 8.310 nan 0.000 0.548 36 S N -1.675 114.029 115.700 0.007 0.000 2.855 36 S HA 0.379 4.849 4.470 0.000 0.000 0.249 36 S C 0.869 175.467 174.600 -0.004 0.000 1.033 36 S CA 0.107 58.304 58.200 -0.005 0.000 1.038 36 S CB -0.092 63.108 63.200 -0.000 0.000 0.960 36 S HN 1.155 nan 8.310 nan 0.000 0.548 37 R N 2.086 122.578 120.500 -0.013 0.000 2.555 37 R HA 0.233 4.574 4.340 0.000 0.000 0.272 37 R C 0.147 176.419 176.300 -0.047 0.000 1.089 37 R CA 0.202 56.285 56.100 -0.028 0.000 1.126 37 R CB -1.551 28.727 30.300 -0.036 0.000 1.250 37 R HN 0.842 nan 8.270 nan 0.000 0.551 38 D N 1.089 121.474 120.400 -0.026 0.000 2.493 38 D HA 0.011 4.651 4.640 0.000 0.000 0.240 38 D C -0.362 175.881 176.300 -0.094 0.000 1.142 38 D CA 0.341 54.303 54.000 -0.062 0.000 0.872 38 D CB 0.825 41.651 40.800 0.043 0.000 1.173 38 D HN 0.591 nan 8.370 nan 0.000 0.467 39 K N 0.192 120.499 120.400 -0.154 0.000 2.523 39 K HA 0.409 4.729 4.320 0.000 0.000 0.257 39 K C -1.194 175.285 176.600 -0.203 0.000 0.932 39 K CA -1.129 55.071 56.287 -0.145 0.000 0.812 39 K CB 1.745 34.177 32.500 -0.114 0.000 1.326 39 K HN 0.170 nan 8.250 nan 0.000 0.433 40 V N 4.405 124.206 119.914 -0.188 0.000 2.439 40 V HA 0.033 4.153 4.120 0.000 0.000 0.271 40 V C 1.291 177.281 176.094 -0.173 0.000 1.040 40 V CA -0.156 62.014 62.300 -0.217 0.000 1.002 40 V CB 0.319 32.024 31.823 -0.197 0.000 1.000 40 V HN 0.738 nan 8.190 nan 0.000 0.477 41 L N 4.923 126.036 121.223 -0.185 0.000 2.375 41 L HA 0.241 4.581 4.340 0.000 0.000 0.215 41 L C 0.156 177.030 176.870 0.006 0.000 1.108 41 L CA 0.766 55.539 54.840 -0.112 0.000 0.830 41 L CB 0.012 41.981 42.059 -0.151 0.000 0.959 41 L HN 0.653 nan 8.230 nan 0.000 0.457 42 Y N -0.594 119.572 120.300 -0.224 0.000 2.522 42 Y HA 0.473 5.023 4.550 0.000 0.000 0.326 42 Y C -0.055 175.673 175.900 -0.286 0.000 1.198 42 Y CA -0.266 57.706 58.100 -0.213 0.000 1.112 42 Y CB 0.829 39.190 38.460 -0.165 0.000 1.342 42 Y HN 0.070 nan 8.280 nan 0.000 0.460 43 G N 3.796 112.163 108.800 -0.721 0.000 2.566 43 G HA2 -0.046 3.915 3.960 0.000 0.000 0.599 43 G HA3 -0.046 3.915 3.960 0.000 0.000 0.599 43 G C -3.060 171.593 174.900 -0.412 0.000 1.292 43 G CA -0.919 43.783 45.100 -0.664 0.000 0.922 43 G HN 0.546 nan 8.290 nan 0.000 0.514 44 P HA 0.409 nan 4.420 nan 0.000 0.263 44 P C -0.129 176.934 177.300 -0.395 0.000 1.195 44 P CA 0.573 63.477 63.100 -0.326 0.000 0.762 44 P CB 0.816 32.399 31.700 -0.196 0.000 0.799 45 T N 4.950 119.197 114.554 -0.511 0.000 2.876 45 T HA 0.446 4.796 4.350 0.000 0.000 0.289 45 T C -2.638 171.959 174.700 -0.171 0.000 1.014 45 T CA -1.794 60.055 62.100 -0.417 0.000 0.986 45 T CB 1.492 69.975 68.868 -0.642 0.000 1.021 45 T HN 0.078 nan 8.240 nan 0.000 0.458 46 P HA 0.082 nan 4.420 nan 0.000 0.266 46 P C 0.966 178.455 177.300 0.315 0.000 1.195 46 P CA -0.152 63.022 63.100 0.124 0.000 0.768 46 P CB 0.502 32.251 31.700 0.080 0.000 0.838 47 V N 4.214 124.398 119.914 0.450 0.000 2.392 47 V HA -0.266 3.854 4.120 0.000 0.000 0.249 47 V C 2.338 178.703 176.094 0.451 0.000 1.059 47 V CA 2.207 64.886 62.300 0.632 0.000 1.051 47 V CB -1.170 30.953 31.823 0.499 0.000 0.658 47 V HN 0.667 nan 8.190 nan 0.000 0.455 48 R N 0.117 120.779 120.500 0.271 0.000 2.189 48 R HA -0.121 4.220 4.340 0.000 0.000 0.223 48 R C 1.371 177.775 176.300 0.173 0.000 1.092 48 R CA 1.776 57.987 56.100 0.184 0.000 0.989 48 R CB -0.400 29.954 30.300 0.091 0.000 0.876 48 R HN 0.429 nan 8.270 nan 0.000 0.457 49 D N 0.521 121.036 120.400 0.191 0.000 2.259 49 D HA 0.031 4.671 4.640 0.000 0.000 0.216 49 D C 1.954 178.367 176.300 0.188 0.000 0.961 49 D CA 1.350 55.441 54.000 0.151 0.000 0.878 49 D CB -0.272 40.593 40.800 0.109 0.000 1.009 49 D HN 0.417 nan 8.370 nan 0.000 0.490 50 G N -0.070 108.916 108.800 0.309 0.000 2.394 50 G HA2 -0.114 3.847 3.960 0.000 0.000 0.215 50 G HA3 -0.114 3.847 3.960 0.000 0.000 0.215 50 G C 0.192 175.022 174.900 -0.116 0.000 1.165 50 G CA 0.219 45.482 45.100 0.271 0.000 0.784 50 G HN 0.122 nan 8.290 nan 0.000 0.535 51 F N 0.344 120.414 119.950 0.200 0.000 2.359 51 F HA 0.488 5.015 4.527 0.000 0.000 0.369 51 F C 1.064 176.907 175.800 0.073 0.000 1.084 51 F CA -0.770 57.279 58.000 0.081 0.000 1.096 51 F CB 2.081 41.093 39.000 0.020 0.000 1.335 51 F HN -0.128 nan 8.300 nan 0.000 0.457 52 K N 0.464 120.965 120.400 0.168 0.000 2.217 52 K HA -0.105 4.215 4.320 0.000 0.000 0.202 52 K C 2.112 178.773 176.600 0.102 0.000 1.051 52 K CA 1.176 57.533 56.287 0.117 0.000 0.952 52 K CB 0.117 32.659 32.500 0.070 0.000 0.736 52 K HN 0.606 nan 8.250 nan 0.000 0.453 53 S N 0.355 116.118 115.700 0.105 0.000 2.465 53 S HA -0.118 4.352 4.470 0.000 0.000 0.241 53 S C 1.533 176.180 174.600 0.078 0.000 1.000 53 S CA 0.911 59.153 58.200 0.070 0.000 0.964 53 S CB -0.098 63.130 63.200 0.047 0.000 0.763 53 S HN 0.071 nan 8.310 nan 0.000 0.512 54 L N 1.705 123.000 121.223 0.119 0.000 2.513 54 L HA 0.332 4.673 4.340 0.000 0.000 0.222 54 L C 2.082 179.025 176.870 0.120 0.000 1.096 54 L CA 0.488 55.410 54.840 0.138 0.000 0.857 54 L CB -1.573 40.571 42.059 0.141 0.000 1.026 54 L HN 0.339 nan 8.230 nan 0.000 0.469 55 N N 1.235 119.999 118.700 0.106 0.000 2.055 55 N HA -0.278 4.462 4.740 0.000 0.000 0.200 55 N C 0.985 176.505 175.510 0.016 0.000 1.037 55 N CA 1.851 54.942 53.050 0.068 0.000 0.881 55 N CB -0.098 38.425 38.487 0.059 0.000 1.075 55 N HN 0.423 nan 8.380 nan 0.000 0.470 56 Q N 0.096 119.898 119.800 0.005 0.000 3.041 56 Q HA 0.174 4.514 4.340 0.000 0.000 0.372 56 Q C -0.557 175.415 176.000 -0.046 0.000 1.241 56 Q CA -0.136 55.649 55.803 -0.029 0.000 1.010 56 Q CB 0.142 28.865 28.738 -0.024 0.000 1.467 56 Q HN 0.518 nan 8.270 nan 0.000 0.462 57 T N -3.998 110.521 114.554 -0.058 0.000 2.838 57 T HA 0.392 4.742 4.350 0.000 0.000 0.292 57 T C 1.155 175.715 174.700 -0.233 0.000 1.113 57 T CA -0.907 61.125 62.100 -0.113 0.000 1.008 57 T CB 0.658 69.521 68.868 -0.008 0.000 1.259 57 T HN 0.287 nan 8.240 nan 0.000 0.520 58 I N -1.351 118.964 120.570 -0.425 0.000 2.423 58 I HA -0.011 4.159 4.170 0.000 0.000 0.254 58 I C 1.644 177.443 176.117 -0.530 0.000 1.151 58 I CA 1.460 62.461 61.300 -0.498 0.000 1.421 58 I CB -0.785 36.888 38.000 -0.544 0.000 1.079 58 I HN 0.439 nan 8.210 nan 0.000 0.431 59 F N 2.314 122.191 119.950 -0.122 0.000 2.293 59 F HA 0.174 4.701 4.527 0.000 0.000 0.297 59 F C 2.699 178.445 175.800 -0.091 0.000 1.089 59 F CA 1.033 58.970 58.000 -0.104 0.000 1.377 59 F CB -1.282 37.667 39.000 -0.085 0.000 1.051 59 F HN 0.085 nan 8.300 nan 0.000 0.511 60 G N -0.857 107.970 108.800 0.044 0.000 2.403 60 G HA2 -0.147 3.813 3.960 0.000 0.000 0.216 60 G HA3 -0.147 3.813 3.960 0.000 0.000 0.216 60 G C 1.810 176.643 174.900 -0.111 0.000 1.154 60 G CA 0.926 46.036 45.100 0.017 0.000 0.784 60 G HN 0.324 nan 8.290 nan 0.000 0.538 61 S N -0.154 115.369 115.700 -0.295 0.000 2.355 61 S HA -0.025 4.445 4.470 0.000 0.000 0.222 61 S C 1.907 176.076 174.600 -0.718 0.000 1.031 61 S CA 1.053 58.890 58.200 -0.604 0.000 0.993 61 S CB -0.290 62.361 63.200 -0.914 0.000 0.859 61 S HN 0.478 nan 8.310 nan 0.000 0.453 62 Y N 0.705 120.841 120.300 -0.273 0.000 2.462 62 Y HA 0.438 4.988 4.550 0.000 0.000 0.253 62 Y C 1.492 177.325 175.900 -0.113 0.000 1.095 62 Y CA 0.039 57.948 58.100 -0.320 0.000 1.283 62 Y CB -0.071 37.845 38.460 -0.907 0.000 1.138 62 Y HN 0.384 nan 8.280 nan 0.000 0.522 63 G N 0.850 109.705 108.800 0.091 0.000 2.582 63 G HA2 -0.165 3.795 3.960 0.000 0.000 0.222 63 G HA3 -0.165 3.795 3.960 0.000 0.000 0.222 63 G C -1.106 173.971 174.900 0.295 0.000 1.311 63 G CA -0.664 44.575 45.100 0.232 0.000 0.915 63 G HN 0.036 nan 8.290 nan 0.000 0.528 64 I N 1.155 121.876 120.570 0.252 0.000 2.418 64 I HA 0.358 4.528 4.170 0.000 0.000 0.287 64 I C 0.257 176.547 176.117 0.288 0.000 1.008 64 I CA -0.465 60.941 61.300 0.176 0.000 1.104 64 I CB 2.005 39.729 38.000 -0.460 0.000 1.264 64 I HN 0.705 nan 8.210 nan 0.000 0.438 65 D N 3.318 123.943 120.400 0.375 0.000 2.349 65 D HA 0.117 4.757 4.640 0.000 0.000 0.214 65 D C 0.049 176.521 176.300 0.288 0.000 1.063 65 D CA 0.008 54.197 54.000 0.315 0.000 0.847 65 D CB 0.556 41.510 40.800 0.257 0.000 0.933 65 D HN 0.351 nan 8.370 nan 0.000 0.513 66 C N 0.086 119.588 119.300 0.337 0.000 3.302 66 C HA 0.738 5.198 4.460 0.000 0.000 0.347 66 C C -1.747 173.558 174.990 0.524 0.000 1.218 66 C CA 0.142 59.367 59.018 0.345 0.000 1.234 66 C CB 0.734 28.537 27.740 0.105 0.000 1.551 66 C HN 0.466 nan 8.230 nan 0.000 0.501 67 S N 2.081 118.112 115.700 0.551 0.000 2.595 67 S HA 0.884 5.354 4.470 0.000 0.000 0.270 67 S C -1.225 173.765 174.600 0.651 0.000 1.145 67 S CA -0.546 57.980 58.200 0.543 0.000 0.825 67 S CB 1.271 64.725 63.200 0.424 0.000 1.107 67 S HN 2.101 nan 8.310 nan 0.000 0.461 68 F N -0.696 119.490 119.950 0.393 0.000 2.639 68 F HA 0.568 5.095 4.527 0.000 0.000 0.320 68 F C -0.838 175.055 175.800 0.155 0.000 1.128 68 F CA -1.015 57.200 58.000 0.357 0.000 1.037 68 F CB 0.808 40.028 39.000 0.366 0.000 1.288 68 F HN 0.709 nan 8.300 nan 0.000 0.463 69 D N 1.806 122.369 120.400 0.272 0.000 2.399 69 D HA 0.218 4.858 4.640 0.000 0.000 0.241 69 D C 0.362 176.805 176.300 0.239 0.000 1.133 69 D CA 0.384 54.440 54.000 0.092 0.000 0.890 69 D CB 2.206 43.193 40.800 0.310 0.000 1.201 69 D HN 0.791 nan 8.370 nan 0.000 0.432 70 T N -0.440 114.150 114.554 0.060 0.000 3.480 70 T HA 0.130 4.480 4.350 0.000 0.000 0.229 70 T C 0.607 175.431 174.700 0.208 0.000 0.944 70 T CA -0.076 62.054 62.100 0.051 0.000 1.388 70 T CB 0.071 68.693 68.868 -0.411 0.000 1.180 70 T HN 0.757 nan 8.240 nan 0.000 0.414 71 E N 0.673 120.946 120.200 0.121 0.000 2.433 71 E HA 0.492 4.842 4.350 0.000 0.000 0.278 71 E C -0.746 175.907 176.600 0.089 0.000 0.976 71 E CA -0.914 55.583 56.400 0.161 0.000 0.793 71 E CB 1.209 31.029 29.700 0.201 0.000 1.311 71 E HN 0.410 nan 8.360 nan 0.000 0.460 72 N N 0.338 119.098 118.700 0.101 0.000 1.241 72 N HA -0.264 4.476 4.740 0.000 0.000 0.135 72 N C -0.270 175.246 175.510 0.011 0.000 0.723 72 N CA 1.762 54.843 53.050 0.052 0.000 0.950 72 N CB -0.962 37.530 38.487 0.008 0.000 1.215 72 N HN 0.667 nan 8.380 nan 0.000 0.520 73 N N 2.114 120.726 118.700 -0.146 0.000 2.389 73 N HA 0.192 4.932 4.740 0.000 0.000 0.260 73 N C -1.207 173.949 175.510 -0.589 0.000 1.191 73 N CA 0.327 53.082 53.050 -0.491 0.000 0.885 73 N CB 0.253 38.443 38.487 -0.495 0.000 1.162 73 N HN 0.362 nan 8.380 nan 0.000 0.512 74 E N 0.356 120.416 120.200 -0.234 0.000 2.249 74 E HA 0.825 5.175 4.350 0.000 0.000 0.263 74 E C -0.687 175.773 176.600 -0.235 0.000 0.950 74 E CA -1.175 55.075 56.400 -0.249 0.000 0.827 74 E CB 2.325 31.859 29.700 -0.276 0.000 1.220 74 E HN 0.084 nan 8.360 nan 0.000 0.411 75 A N 1.383 123.906 122.820 -0.496 0.000 2.565 75 A HA 0.448 4.768 4.320 0.000 0.000 0.298 75 A C -1.718 175.368 177.584 -0.830 0.000 1.062 75 A CA -0.779 50.819 52.037 -0.732 0.000 0.723 75 A CB 0.495 18.745 19.000 -1.250 0.000 1.282 75 A HN 0.432 nan 8.150 nan 0.000 0.400 76 F N 2.037 121.467 119.950 -0.867 0.000 2.412 76 F HA 0.626 5.153 4.527 0.000 0.000 0.348 76 F C 0.818 176.192 175.800 -0.710 0.000 1.102 76 F CA 0.156 57.657 58.000 -0.832 0.000 1.196 76 F CB 1.233 39.660 39.000 -0.956 0.000 1.144 76 F HN 0.581 nan 8.300 nan 0.000 0.541 77 I N 0.140 120.384 120.570 -0.544 0.000 2.892 77 I HA 0.743 4.913 4.170 0.000 0.000 0.306 77 I C -1.623 174.214 176.117 -0.468 0.000 1.078 77 I CA -0.901 60.139 61.300 -0.433 0.000 1.032 77 I CB 2.596 40.163 38.000 -0.722 0.000 1.229 77 I HN 0.357 nan 8.210 nan 0.000 0.435 78 F N 2.559 122.561 119.950 0.086 0.000 2.613 78 F HA 0.597 5.124 4.527 0.000 0.000 0.314 78 F C -1.232 174.897 175.800 0.548 0.000 1.075 78 F CA -0.810 57.401 58.000 0.351 0.000 0.945 78 F CB 2.257 41.423 39.000 0.278 0.000 1.310 78 F HN 0.504 nan 8.300 nan 0.000 0.467 79 Y N 2.178 122.871 120.300 0.654 0.000 2.287 79 Y HA 0.343 4.893 4.550 0.000 0.000 0.325 79 Y C -0.125 175.978 175.900 0.338 0.000 1.139 79 Y CA -0.962 57.397 58.100 0.432 0.000 1.167 79 Y CB 0.462 39.121 38.460 0.332 0.000 1.158 79 Y HN 0.871 nan 8.280 nan 0.000 0.434 80 E N 1.421 121.429 120.200 -0.319 0.000 3.259 80 E HA -0.363 3.987 4.350 0.000 0.000 0.332 80 E C 0.062 176.663 176.600 0.002 0.000 1.477 80 E CA 1.310 57.560 56.400 -0.250 0.000 1.742 80 E CB -0.785 28.663 29.700 -0.421 0.000 1.842 80 E HN 0.790 nan 8.360 nan 0.000 0.499 81 N N 1.877 120.564 118.700 -0.021 0.000 2.434 81 N HA 0.048 4.788 4.740 0.000 0.000 0.196 81 N C -0.138 175.188 175.510 -0.307 0.000 1.183 81 N CA 0.669 53.629 53.050 -0.151 0.000 0.849 81 N CB -0.134 38.189 38.487 -0.274 0.000 0.992 81 N HN 0.092 nan 8.380 nan 0.000 0.460 82 F N 0.788 120.854 119.950 0.194 0.000 2.538 82 F HA 0.556 5.083 4.527 0.000 0.000 0.325 82 F C 0.625 176.637 175.800 0.352 0.000 1.066 82 F CA -0.894 57.240 58.000 0.224 0.000 0.946 82 F CB 1.645 40.725 39.000 0.134 0.000 1.199 82 F HN 0.164 nan 8.300 nan 0.000 0.473 83 C N 0.705 120.271 119.300 0.443 0.000 3.318 83 C HA 1.008 5.468 4.460 0.000 0.000 0.322 83 C C -1.047 174.052 174.990 0.182 0.000 1.398 83 C CA -0.852 58.278 59.018 0.186 0.000 1.339 83 C CB 1.044 28.594 27.740 -0.316 0.000 1.668 83 C HN 1.258 nan 8.230 nan 0.000 0.462 84 A N 0.726 123.516 122.820 -0.050 0.000 2.587 84 A HA 0.831 5.151 4.320 0.000 0.000 0.293 84 A C -1.772 175.612 177.584 -0.333 0.000 1.087 84 A CA -0.455 51.518 52.037 -0.107 0.000 0.692 84 A CB 1.475 20.409 19.000 -0.110 0.000 1.291 84 A HN 1.964 nan 8.150 nan 0.000 0.407 85 L N 2.396 123.350 121.223 -0.449 0.000 2.287 85 L HA 0.788 5.128 4.340 0.000 0.000 0.287 85 L C -0.392 176.159 176.870 -0.532 0.000 1.022 85 L CA -0.446 53.909 54.840 -0.810 0.000 0.814 85 L CB 0.787 42.299 42.059 -0.911 0.000 1.217 85 L HN 0.699 nan 8.230 nan 0.000 0.420 86 I N 0.761 121.009 120.570 -0.537 0.000 2.846 86 I HA 0.575 4.745 4.170 0.000 0.000 0.307 86 I C -1.152 174.780 176.117 -0.309 0.000 1.053 86 I CA -0.703 60.372 61.300 -0.374 0.000 1.050 86 I CB 2.229 40.000 38.000 -0.382 0.000 1.239 86 I HN 0.536 nan 8.210 nan 0.000 0.439 87 D N 3.907 124.175 120.400 -0.220 0.000 2.427 87 D HA 0.172 4.812 4.640 0.000 0.000 0.226 87 D C 0.094 176.309 176.300 -0.142 0.000 1.076 87 D CA -0.465 53.395 54.000 -0.233 0.000 0.849 87 D CB 0.898 41.584 40.800 -0.191 0.000 1.052 87 D HN 0.654 nan 8.370 nan 0.000 0.515 88 Y N 2.782 123.028 120.300 -0.089 0.000 2.578 88 Y HA 0.348 4.898 4.550 0.000 0.000 0.297 88 Y C 1.241 177.199 175.900 0.096 0.000 1.176 88 Y CA -0.189 57.954 58.100 0.072 0.000 1.315 88 Y CB -0.765 37.732 38.460 0.062 0.000 1.031 88 Y HN 0.414 nan 8.280 nan 0.000 0.524 89 A N 1.923 124.609 122.820 -0.224 0.000 1.999 89 A HA -0.209 4.111 4.320 0.000 0.000 0.261 89 A C -1.180 176.394 177.584 -0.017 0.000 1.316 89 A CA 0.524 52.492 52.037 -0.116 0.000 0.752 89 A CB -1.148 17.829 19.000 -0.038 0.000 1.166 89 A HN 0.547 nan 8.150 nan 0.000 0.311 90 P HA -0.150 nan 4.420 nan 0.000 0.222 90 P C 0.871 178.038 177.300 -0.222 0.000 1.147 90 P CA 1.936 65.034 63.100 -0.002 0.000 0.790 90 P CB -0.016 31.704 31.700 0.033 0.000 0.780 91 H N -0.043 119.054 119.070 0.046 0.000 2.337 91 H HA 0.019 4.575 4.556 0.000 0.000 0.311 91 H C 2.433 177.758 175.328 -0.005 0.000 1.054 91 H CA 1.626 57.684 56.048 0.016 0.000 1.385 91 H CB -0.733 29.036 29.762 0.012 0.000 1.437 91 H HN 0.108 nan 8.280 nan 0.000 0.553 92 S N 0.843 116.614 115.700 0.118 0.000 2.423 92 S HA -0.138 4.332 4.470 0.000 0.000 0.231 92 S C 0.889 175.495 174.600 0.010 0.000 1.014 92 S CA 0.884 59.113 58.200 0.048 0.000 0.965 92 S CB -0.038 63.180 63.200 0.031 0.000 0.785 92 S HN 0.353 nan 8.310 nan 0.000 0.495 93 K N -0.457 119.941 120.400 -0.004 0.000 3.341 93 K HA -0.142 4.178 4.320 0.000 0.000 0.305 93 K C -0.710 175.879 176.600 -0.019 0.000 1.270 93 K CA 1.168 57.433 56.287 -0.037 0.000 0.897 93 K CB -2.128 30.332 32.500 -0.067 0.000 1.264 93 K HN 0.548 nan 8.250 nan 0.000 0.468 94 K N 2.881 123.279 120.400 -0.003 0.000 2.403 94 K HA 0.055 4.375 4.320 0.000 0.000 0.235 94 K C 0.015 176.620 176.600 0.008 0.000 1.142 94 K CA -0.269 56.019 56.287 0.002 0.000 1.114 94 K CB 0.412 32.910 32.500 -0.003 0.000 1.777 94 K HN 0.191 nan 8.250 nan 0.000 0.424 95 D N 2.240 122.665 120.400 0.043 0.000 2.382 95 D HA 0.031 4.671 4.640 0.000 0.000 0.240 95 D C -0.256 176.065 176.300 0.034 0.000 1.146 95 D CA -0.047 53.998 54.000 0.076 0.000 0.897 95 D CB 1.069 42.017 40.800 0.247 0.000 1.197 95 D HN 0.313 nan 8.370 nan 0.000 0.432 96 K N -0.162 120.232 120.400 -0.009 0.000 2.575 96 K HA 0.490 4.810 4.320 0.000 0.000 0.279 96 K C -0.995 175.558 176.600 -0.078 0.000 0.969 96 K CA -0.933 55.335 56.287 -0.031 0.000 0.868 96 K CB 0.978 33.456 32.500 -0.036 0.000 1.457 96 K HN 0.329 nan 8.250 nan 0.000 0.426 97 I N 2.794 123.321 120.570 -0.071 0.000 2.416 97 I HA 0.128 4.298 4.170 0.000 0.000 0.288 97 I C 0.791 176.843 176.117 -0.109 0.000 1.051 97 I CA -0.458 60.780 61.300 -0.104 0.000 1.375 97 I CB 0.708 38.676 38.000 -0.054 0.000 1.407 97 I HN 0.606 nan 8.210 nan 0.000 0.516 98 I N 6.466 126.940 120.570 -0.159 0.000 3.427 98 I HA 0.187 4.357 4.170 0.000 0.000 0.288 98 I C 0.242 176.286 176.117 -0.122 0.000 1.249 98 I CA 0.560 61.773 61.300 -0.144 0.000 1.421 98 I CB 0.352 38.238 38.000 -0.189 0.000 1.086 98 I HN 0.441 nan 8.210 nan 0.000 0.448 99 L N -0.086 121.060 121.223 -0.128 0.000 2.643 99 L HA 0.599 4.940 4.340 0.000 0.000 0.256 99 L C -0.295 176.551 176.870 -0.041 0.000 0.931 99 L CA -0.263 54.529 54.840 -0.081 0.000 0.895 99 L CB 1.406 43.406 42.059 -0.099 0.000 1.430 99 L HN 0.277 nan 8.230 nan 0.000 0.419 100 G N 3.734 112.539 108.800 0.008 0.000 2.632 100 G HA2 -0.183 3.777 3.960 0.000 0.000 0.224 100 G HA3 -0.183 3.777 3.960 0.000 0.000 0.224 100 G C -2.820 172.125 174.900 0.074 0.000 1.341 100 G CA -0.363 44.776 45.100 0.065 0.000 0.880 100 G HN 0.609 nan 8.290 nan 0.000 0.566 101 P HA 0.355 nan 4.420 nan 0.000 0.263 101 P C -0.139 177.307 177.300 0.244 0.000 1.195 101 P CA 0.566 63.794 63.100 0.214 0.000 0.762 101 P CB 0.590 32.357 31.700 0.111 0.000 0.799 102 K N 2.274 122.857 120.400 0.304 0.000 2.480 102 K HA 0.366 4.686 4.320 0.000 0.000 0.258 102 K C -0.245 176.486 176.600 0.219 0.000 0.990 102 K CA -1.069 55.380 56.287 0.270 0.000 0.857 102 K CB 2.458 35.020 32.500 0.104 0.000 1.384 102 K HN 0.254 nan 8.250 nan 0.000 0.446 103 K N 1.120 121.528 120.400 0.014 0.000 2.355 103 K HA 0.108 4.428 4.320 0.000 0.000 0.270 103 K C 1.357 177.931 176.600 -0.044 0.000 1.003 103 K CA 0.049 56.196 56.287 -0.233 0.000 0.957 103 K CB 0.474 32.814 32.500 -0.266 0.000 0.939 103 K HN 0.439 nan 8.250 nan 0.000 0.482 104 I N 1.967 122.553 120.570 0.025 0.000 2.208 104 I HA -0.316 3.854 4.170 0.000 0.000 0.245 104 I C 2.052 178.277 176.117 0.179 0.000 1.097 104 I CA 1.576 63.021 61.300 0.241 0.000 1.363 104 I CB -0.170 38.027 38.000 0.328 0.000 1.051 104 I HN 0.750 nan 8.210 nan 0.000 0.413 105 A N -0.494 122.369 122.820 0.071 0.000 2.168 105 A HA -0.182 4.138 4.320 0.000 0.000 0.215 105 A C 1.711 179.289 177.584 -0.009 0.000 1.152 105 A CA 1.747 53.809 52.037 0.041 0.000 0.716 105 A CB -0.487 18.524 19.000 0.018 0.000 0.794 105 A HN 0.362 nan 8.150 nan 0.000 0.465 106 D N -1.100 119.281 120.400 -0.031 0.000 2.197 106 D HA 0.001 4.641 4.640 0.000 0.000 0.212 106 D C 1.946 178.182 176.300 -0.106 0.000 0.963 106 D CA 1.106 55.077 54.000 -0.048 0.000 0.864 106 D CB 0.159 40.941 40.800 -0.031 0.000 1.009 106 D HN 0.129 nan 8.370 nan 0.000 0.479 107 V N 0.037 119.832 119.914 -0.199 0.000 2.453 107 V HA -0.071 4.049 4.120 0.000 0.000 0.247 107 V C 0.209 175.889 176.094 -0.689 0.000 1.048 107 V CA 1.053 63.072 62.300 -0.470 0.000 1.049 107 V CB -0.296 31.136 31.823 -0.652 0.000 0.672 107 V HN 0.089 nan 8.190 nan 0.000 0.457 108 F N -0.149 119.732 119.950 -0.114 0.000 2.366 108 F HA 0.429 4.956 4.527 0.000 0.000 0.357 108 F C -1.730 173.750 175.800 -0.533 0.000 1.107 108 F CA -2.692 55.071 58.000 -0.396 0.000 1.208 108 F CB 0.606 39.158 39.000 -0.747 0.000 1.464 108 F HN 0.006 nan 8.300 nan 0.000 0.501 109 P HA -0.240 nan 4.420 nan 0.000 0.216 109 P C 1.746 179.006 177.300 -0.067 0.000 1.153 109 P CA 1.580 64.660 63.100 -0.034 0.000 0.858 109 P CB -0.163 31.570 31.700 0.055 0.000 0.789 110 F N -3.978 115.941 119.950 -0.052 0.000 2.529 110 F HA -0.049 4.478 4.527 0.000 0.000 0.297 110 F C 1.408 177.195 175.800 -0.022 0.000 1.114 110 F CA 0.690 58.629 58.000 -0.102 0.000 1.467 110 F CB -1.595 37.264 39.000 -0.234 0.000 1.096 110 F HN -0.161 nan 8.300 nan 0.000 0.586 111 F N 1.253 120.945 119.950 -0.430 0.000 2.746 111 F HA 0.175 4.703 4.527 0.000 0.000 0.297 111 F C 1.221 176.976 175.800 -0.076 0.000 1.113 111 F CA -0.889 56.959 58.000 -0.253 0.000 1.367 111 F CB -0.768 38.031 39.000 -0.334 0.000 1.111 111 F HN 0.115 nan 8.300 nan 0.000 0.590 112 E N -0.011 120.258 120.200 0.114 0.000 2.366 112 E HA 0.354 4.704 4.350 0.000 0.000 0.266 112 E C 1.170 177.818 176.600 0.080 0.000 1.015 112 E CA 0.848 57.293 56.400 0.075 0.000 0.906 112 E CB 0.304 30.028 29.700 0.040 0.000 0.979 112 E HN 0.369 nan 8.360 nan 0.000 0.443 113 G N 2.949 111.784 108.800 0.058 0.000 2.141 113 G HA2 -0.279 3.681 3.960 0.000 0.000 0.242 113 G HA3 -0.279 3.681 3.960 0.000 0.000 0.242 113 G C 0.275 175.212 174.900 0.063 0.000 0.982 113 G CA 0.472 45.601 45.100 0.048 0.000 0.662 113 G HN 1.107 nan 8.290 nan 0.000 0.527 114 T N -3.522 111.084 114.554 0.088 0.000 2.905 114 T HA 0.688 5.038 4.350 0.000 0.000 0.283 114 T C 1.717 176.424 174.700 0.011 0.000 1.031 114 T CA 0.608 62.772 62.100 0.107 0.000 1.002 114 T CB 1.619 70.651 68.868 0.273 0.000 1.200 114 T HN 1.375 nan 8.240 nan 0.000 0.560 115 V N -1.220 118.654 119.914 -0.067 0.000 2.720 115 V HA 0.084 4.204 4.120 0.000 0.000 0.256 115 V C 1.842 177.702 176.094 -0.391 0.000 1.082 115 V CA 1.186 63.337 62.300 -0.250 0.000 1.101 115 V CB -1.584 30.028 31.823 -0.352 0.000 0.693 115 V HN 0.758 nan 8.190 nan 0.000 0.479 116 F N 0.857 120.604 119.950 -0.339 0.000 2.512 116 F HA 0.171 4.698 4.527 0.000 0.000 0.296 116 F C 2.462 177.999 175.800 -0.438 0.000 1.110 116 F CA 1.272 58.910 58.000 -0.603 0.000 1.446 116 F CB -0.262 37.872 39.000 -1.443 0.000 1.092 116 F HN 0.196 nan 8.300 nan 0.000 0.554 117 E N 0.523 120.668 120.200 -0.092 0.000 2.085 117 E HA -0.226 4.124 4.350 0.000 0.000 0.194 117 E C 1.997 178.557 176.600 -0.067 0.000 0.994 117 E CA 1.686 58.062 56.400 -0.039 0.000 0.801 117 E CB -0.047 29.649 29.700 -0.007 0.000 0.743 117 E HN 0.373 nan 8.360 nan 0.000 0.453 118 S N -1.023 114.621 115.700 -0.093 0.000 2.593 118 S HA 0.313 4.783 4.470 0.000 0.000 0.217 118 S C 0.480 175.022 174.600 -0.098 0.000 0.966 118 S CA 0.137 58.280 58.200 -0.096 0.000 0.914 118 S CB 0.929 64.073 63.200 -0.093 0.000 0.776 118 S HN 0.392 nan 8.310 nan 0.000 0.523 119 G N 0.170 108.909 108.800 -0.101 0.000 2.352 119 G HA2 0.382 4.342 3.960 0.000 0.000 0.305 119 G HA3 0.382 4.342 3.960 0.000 0.000 0.305 119 G C -1.765 173.046 174.900 -0.148 0.000 1.537 119 G CA -1.054 43.991 45.100 -0.092 0.000 0.959 119 G HN 0.306 nan 8.290 nan 0.000 0.668 120 I N 0.649 121.138 120.570 -0.135 0.000 2.582 120 I HA 0.374 4.544 4.170 0.000 0.000 0.292 120 I C 0.111 176.196 176.117 -0.054 0.000 1.066 120 I CA -0.972 60.240 61.300 -0.147 0.000 1.053 120 I CB 2.310 40.122 38.000 -0.313 0.000 1.241 120 I HN 0.451 nan 8.210 nan 0.000 0.421 121 D N 3.499 123.914 120.400 0.024 0.000 2.106 121 D HA 0.179 4.819 4.640 0.000 0.000 0.203 121 D C 0.510 176.916 176.300 0.177 0.000 0.977 121 D CA 1.163 55.224 54.000 0.100 0.000 0.844 121 D CB 0.286 41.155 40.800 0.116 0.000 1.002 121 D HN 0.602 nan 8.370 nan 0.000 0.461 122 A N -0.911 122.063 122.820 0.257 0.000 2.610 122 A HA 0.760 5.080 4.320 0.000 0.000 0.291 122 A C -1.701 176.168 177.584 0.476 0.000 1.086 122 A CA 0.005 52.243 52.037 0.334 0.000 0.677 122 A CB 1.620 20.780 19.000 0.266 0.000 1.278 122 A HN 0.241 nan 8.150 nan 0.000 0.414 123 A N -0.256 122.857 122.820 0.488 0.000 2.605 123 A HA 0.838 5.158 4.320 0.000 0.000 0.294 123 A C -1.351 176.547 177.584 0.523 0.000 1.062 123 A CA -0.038 52.273 52.037 0.457 0.000 0.682 123 A CB 0.839 20.064 19.000 0.375 0.000 1.278 123 A HN 2.303 nan 8.150 nan 0.000 0.410 124 Y N -0.687 119.838 120.300 0.376 0.000 2.544 124 Y HA 0.840 5.390 4.550 0.000 0.000 0.342 124 Y C -0.523 175.567 175.900 0.317 0.000 1.062 124 Y CA -1.236 57.060 58.100 0.328 0.000 1.023 124 Y CB 1.198 39.745 38.460 0.143 0.000 1.308 124 Y HN 0.748 nan 8.280 nan 0.000 0.457 125 R N 2.312 123.153 120.500 0.568 0.000 2.347 125 R HA 0.335 4.676 4.340 0.000 0.000 0.304 125 R C -0.194 176.411 176.300 0.508 0.000 1.072 125 R CA 0.150 56.527 56.100 0.462 0.000 0.980 125 R CB 0.806 31.392 30.300 0.478 0.000 0.986 125 R HN 0.790 nan 8.270 nan 0.000 0.448 126 S N 1.773 117.713 115.700 0.401 0.000 2.580 126 S HA 0.043 4.513 4.470 0.000 0.000 0.274 126 S C 1.152 175.930 174.600 0.297 0.000 1.329 126 S CA -0.001 58.456 58.200 0.428 0.000 1.036 126 S CB 0.777 64.198 63.200 0.369 0.000 0.919 126 S HN 0.781 nan 8.310 nan 0.000 0.515 127 T N 1.712 116.415 114.554 0.248 0.000 2.995 127 T HA 0.041 4.391 4.350 0.000 0.000 0.269 127 T C 0.925 175.711 174.700 0.144 0.000 1.091 127 T CA 0.521 62.727 62.100 0.177 0.000 1.128 127 T CB -0.120 68.829 68.868 0.134 0.000 0.891 127 T HN 0.524 nan 8.240 nan 0.000 0.492 128 R N 1.176 121.761 120.500 0.143 0.000 2.297 128 R HA 0.453 4.793 4.340 0.000 0.000 0.308 128 R C 1.500 177.830 176.300 0.050 0.000 1.029 128 R CA 0.512 56.664 56.100 0.088 0.000 0.929 128 R CB 0.420 30.767 30.300 0.078 0.000 1.046 128 R HN 0.406 nan 8.270 nan 0.000 0.461 129 G N 3.970 112.783 108.800 0.021 0.000 2.672 129 G HA2 -0.388 3.573 3.960 0.000 0.000 0.356 129 G HA3 -0.388 3.573 3.960 0.000 0.000 0.356 129 G C -0.215 174.658 174.900 -0.046 0.000 1.312 129 G CA 0.817 45.903 45.100 -0.023 0.000 0.980 129 G HN 0.701 nan 8.290 nan 0.000 0.540 130 K N 1.380 121.669 120.400 -0.185 0.000 2.965 130 K HA 0.323 4.643 4.320 0.000 0.000 0.216 130 K C 0.154 176.568 176.600 -0.310 0.000 1.164 130 K CA -0.071 55.968 56.287 -0.414 0.000 1.153 130 K CB 0.777 32.657 32.500 -1.033 0.000 1.045 130 K HN 0.525 nan 8.250 nan 0.000 0.460 131 E N 0.993 121.124 120.200 -0.115 0.000 2.319 131 E HA 0.372 4.722 4.350 0.000 0.000 0.268 131 E C -0.739 175.785 176.600 -0.127 0.000 1.050 131 E CA -0.613 55.688 56.400 -0.165 0.000 0.878 131 E CB 1.631 31.221 29.700 -0.184 0.000 1.066 131 E HN -0.112 nan 8.360 nan 0.000 0.406 132 V N 2.599 122.289 119.914 -0.372 0.000 2.817 132 V HA 0.219 4.339 4.120 0.000 0.000 0.303 132 V C -1.562 174.099 176.094 -0.722 0.000 1.151 132 V CA -0.914 61.106 62.300 -0.467 0.000 0.929 132 V CB 1.144 32.567 31.823 -0.667 0.000 1.030 132 V HN 0.576 nan 8.190 nan 0.000 0.427 133 Y N 4.550 124.548 120.300 -0.504 0.000 2.330 133 Y HA 0.723 5.273 4.550 0.000 0.000 0.336 133 Y C -0.039 175.641 175.900 -0.366 0.000 1.036 133 Y CA -0.875 56.942 58.100 -0.471 0.000 1.125 133 Y CB 1.412 39.493 38.460 -0.632 0.000 1.194 133 Y HN 0.305 nan 8.280 nan 0.000 0.469 134 L N 4.245 125.317 121.223 -0.252 0.000 2.354 134 L HA 0.562 4.902 4.340 0.000 0.000 0.269 134 L C -1.077 175.780 176.870 -0.022 0.000 1.005 134 L CA -1.038 53.775 54.840 -0.046 0.000 0.819 134 L CB 1.740 43.698 42.059 -0.169 0.000 1.311 134 L HN 0.566 nan 8.230 nan 0.000 0.423 135 F N 1.524 121.707 119.950 0.389 0.000 2.540 135 F HA 0.595 5.122 4.527 0.000 0.000 0.317 135 F C 0.057 175.927 175.800 0.117 0.000 1.104 135 F CA -0.799 57.401 58.000 0.333 0.000 0.913 135 F CB 2.308 41.449 39.000 0.236 0.000 1.170 135 F HN 0.268 nan 8.300 nan 0.000 0.450 136 K N 2.226 122.616 120.400 -0.017 0.000 2.637 136 K HA 0.631 4.951 4.320 0.000 0.000 0.248 136 K C 0.091 176.574 176.600 -0.195 0.000 0.971 136 K CA 0.226 56.313 56.287 -0.334 0.000 0.858 136 K CB 1.150 33.002 32.500 -1.080 0.000 1.170 136 K HN 0.839 nan 8.250 nan 0.000 0.443 137 G N 3.838 112.584 108.800 -0.088 0.000 2.582 137 G HA2 -0.376 3.585 3.960 0.000 0.000 0.288 137 G HA3 -0.376 3.585 3.960 0.000 0.000 0.288 137 G C 0.116 175.026 174.900 0.017 0.000 1.247 137 G CA 0.665 45.735 45.100 -0.051 0.000 0.972 137 G HN 0.816 nan 8.290 nan 0.000 0.557 138 D N 0.571 120.982 120.400 0.018 0.000 2.324 138 D HA 0.220 4.860 4.640 0.000 0.000 0.235 138 D C 0.796 177.178 176.300 0.138 0.000 1.095 138 D CA 0.674 54.720 54.000 0.076 0.000 0.871 138 D CB 0.195 41.025 40.800 0.050 0.000 0.906 138 D HN 0.423 nan 8.370 nan 0.000 0.522 139 Q N 0.250 120.114 119.800 0.106 0.000 2.257 139 Q HA 0.424 4.764 4.340 0.000 0.000 0.262 139 Q C -0.775 175.384 176.000 0.265 0.000 0.997 139 Q CA -0.882 55.000 55.803 0.132 0.000 0.873 139 Q CB 1.967 30.701 28.738 -0.007 0.000 1.312 139 Q HN 0.456 nan 8.270 nan 0.000 0.450 140 Y N -1.775 118.616 120.300 0.153 0.000 2.588 140 Y HA 0.855 5.406 4.550 0.000 0.000 0.343 140 Y C -1.757 174.199 175.900 0.094 0.000 1.065 140 Y CA -1.276 56.848 58.100 0.040 0.000 1.038 140 Y CB 1.376 39.650 38.460 -0.312 0.000 1.297 140 Y HN 0.601 nan 8.280 nan 0.000 0.467 141 A N 3.613 126.370 122.820 -0.105 0.000 2.401 141 A HA 0.811 5.131 4.320 0.000 0.000 0.310 141 A C -1.412 176.022 177.584 -0.250 0.000 1.075 141 A CA -1.153 50.711 52.037 -0.288 0.000 0.746 141 A CB 1.767 20.488 19.000 -0.465 0.000 1.277 141 A HN 0.876 nan 8.150 nan 0.000 0.425 142 R N 2.329 122.635 120.500 -0.324 0.000 2.360 142 R HA 0.630 4.970 4.340 0.000 0.000 0.318 142 R C -0.894 175.106 176.300 -0.501 0.000 0.950 142 R CA -0.369 55.419 56.100 -0.521 0.000 0.837 142 R CB 0.653 30.678 30.300 -0.458 0.000 1.165 142 R HN 0.853 nan 8.270 nan 0.000 0.458 143 I N -0.525 119.722 120.570 -0.538 0.000 3.023 143 I HA 0.579 4.749 4.170 0.000 0.000 0.312 143 I C -1.070 174.807 176.117 -0.399 0.000 1.056 143 I CA -0.911 60.078 61.300 -0.519 0.000 1.033 143 I CB 2.320 40.016 38.000 -0.506 0.000 1.233 143 I HN 0.442 nan 8.210 nan 0.000 0.462 144 D N 1.921 122.113 120.400 -0.346 0.000 2.492 144 D HA 0.213 4.854 4.640 0.000 0.000 0.248 144 D C -0.239 175.978 176.300 -0.139 0.000 1.101 144 D CA -0.447 53.394 54.000 -0.266 0.000 0.840 144 D CB 1.526 42.170 40.800 -0.260 0.000 1.209 144 D HN 0.703 nan 8.370 nan 0.000 0.524 145 Y N 2.035 122.348 120.300 0.023 0.000 2.511 145 Y HA 0.331 4.881 4.550 0.000 0.000 0.279 145 Y C 1.662 177.652 175.900 0.149 0.000 1.157 145 Y CA 0.243 58.444 58.100 0.169 0.000 1.300 145 Y CB 0.175 38.850 38.460 0.359 0.000 1.052 145 Y HN 0.316 nan 8.280 nan 0.000 0.529 146 G N 0.974 109.642 108.800 -0.220 0.000 2.394 146 G HA2 -0.236 3.724 3.960 0.000 0.000 0.214 146 G HA3 -0.236 3.724 3.960 0.000 0.000 0.214 146 G C 1.668 176.561 174.900 -0.012 0.000 1.176 146 G CA 1.045 46.091 45.100 -0.090 0.000 0.786 146 G HN 0.501 nan 8.290 nan 0.000 0.533 147 S N -0.461 115.201 115.700 -0.062 0.000 2.535 147 S HA 0.087 4.557 4.470 0.000 0.000 0.214 147 S C 1.215 175.795 174.600 -0.033 0.000 0.980 147 S CA 0.760 58.930 58.200 -0.051 0.000 0.907 147 S CB -0.061 63.081 63.200 -0.096 0.000 0.790 147 S HN 0.352 nan 8.310 nan 0.000 0.510 148 N N 1.314 120.021 118.700 0.010 0.000 2.753 148 N HA -0.182 4.558 4.740 0.000 0.000 0.251 148 N C -0.123 175.291 175.510 -0.159 0.000 1.097 148 N CA 0.946 54.055 53.050 0.098 0.000 0.786 148 N CB -1.776 36.821 38.487 0.183 0.000 1.137 148 N HN 0.834 nan 8.380 nan 0.000 0.566 149 S N -1.286 114.193 115.700 -0.369 0.000 2.745 149 S HA 0.671 5.141 4.470 0.000 0.000 0.292 149 S C 0.383 174.447 174.600 -0.894 0.000 1.133 149 S CA -0.986 56.866 58.200 -0.581 0.000 0.998 149 S CB 1.483 64.492 63.200 -0.318 0.000 1.087 149 S HN 0.170 nan 8.310 nan 0.000 0.551 150 M N 2.374 121.488 119.600 -0.808 0.000 2.084 150 M HA 0.217 4.697 4.480 0.000 0.000 0.351 150 M C 0.619 176.676 176.300 -0.405 0.000 1.240 150 M CA -0.512 54.385 55.300 -0.672 0.000 1.083 150 M CB 1.355 33.640 32.600 -0.525 0.000 1.593 150 M HN 0.648 nan 8.290 nan 0.000 0.463 151 V N 2.175 121.866 119.914 -0.371 0.000 2.244 151 V HA -0.161 3.959 4.120 0.000 0.000 0.244 151 V C 0.888 176.863 176.094 -0.198 0.000 1.042 151 V CA 1.297 63.440 62.300 -0.261 0.000 1.006 151 V CB -0.523 31.143 31.823 -0.261 0.000 0.641 151 V HN 0.753 nan 8.190 nan 0.000 0.446 152 N N 1.450 120.031 118.700 -0.199 0.000 2.400 152 N HA 0.203 4.943 4.740 0.000 0.000 0.267 152 N C 1.042 176.455 175.510 -0.161 0.000 1.208 152 N CA 0.645 53.608 53.050 -0.145 0.000 0.951 152 N CB 1.053 39.459 38.487 -0.134 0.000 1.227 152 N HN 0.515 nan 8.380 nan 0.000 0.488 153 K N 1.547 121.869 120.400 -0.130 0.000 2.589 153 K HA -0.086 4.234 4.320 0.000 0.000 0.195 153 K C 0.569 177.114 176.600 -0.091 0.000 1.040 153 K CA 1.121 57.336 56.287 -0.121 0.000 0.950 153 K CB -0.346 32.099 32.500 -0.092 0.000 0.781 153 K HN 0.612 nan 8.250 nan 0.000 0.486 154 E N -0.980 119.163 120.200 -0.094 0.000 2.312 154 E HA 0.471 4.821 4.350 0.000 0.000 0.267 154 E C -1.018 175.514 176.600 -0.112 0.000 0.894 154 E CA -0.913 55.442 56.400 -0.074 0.000 0.773 154 E CB 2.047 31.714 29.700 -0.055 0.000 1.241 154 E HN 0.258 nan 8.360 nan 0.000 0.432 155 I N 2.745 123.275 120.570 -0.067 0.000 2.325 155 I HA 0.212 4.383 4.170 0.000 0.000 0.291 155 I C 0.083 176.132 176.117 -0.112 0.000 1.019 155 I CA -0.045 61.203 61.300 -0.086 0.000 1.302 155 I CB 0.581 38.629 38.000 0.080 0.000 1.401 155 I HN 0.216 nan 8.210 nan 0.000 0.485 156 K N 3.739 123.979 120.400 -0.265 0.000 2.306 156 K HA 0.453 4.773 4.320 0.000 0.000 0.236 156 K C -0.139 176.467 176.600 0.010 0.000 1.013 156 K CA -0.692 55.519 56.287 -0.126 0.000 0.857 156 K CB 1.779 34.214 32.500 -0.108 0.000 1.214 156 K HN 0.662 nan 8.250 nan 0.000 0.449 157 S N 0.106 115.898 115.700 0.152 0.000 2.585 157 S HA 0.136 4.606 4.470 0.000 0.000 0.273 157 S C 1.331 176.213 174.600 0.470 0.000 1.339 157 S CA -0.434 57.908 58.200 0.237 0.000 1.028 157 S CB 0.287 63.583 63.200 0.159 0.000 0.906 157 S HN 0.564 nan 8.310 nan 0.000 0.528 158 I N 1.613 122.448 120.570 0.441 0.000 2.264 158 I HA -0.193 3.977 4.170 0.000 0.000 0.248 158 I C 2.811 179.150 176.117 0.369 0.000 1.111 158 I CA 1.331 62.887 61.300 0.427 0.000 1.382 158 I CB -0.557 37.606 38.000 0.272 0.000 1.060 158 I HN 0.776 nan 8.210 nan 0.000 0.418 159 S N 0.252 116.113 115.700 0.268 0.000 2.353 159 S HA -0.223 4.247 4.470 0.000 0.000 0.222 159 S C 2.203 176.917 174.600 0.191 0.000 1.035 159 S CA 1.918 60.237 58.200 0.200 0.000 1.025 159 S CB -0.348 62.934 63.200 0.137 0.000 0.902 159 S HN 0.648 nan 8.310 nan 0.000 0.440 160 S N 0.305 116.129 115.700 0.208 0.000 2.465 160 S HA -0.000 4.470 4.470 0.000 0.000 0.241 160 S C 1.624 176.343 174.600 0.197 0.000 1.000 160 S CA 1.355 59.661 58.200 0.177 0.000 0.964 160 S CB -0.413 62.891 63.200 0.173 0.000 0.763 160 S HN 0.525 nan 8.310 nan 0.000 0.512 161 G N -0.942 108.031 108.800 0.288 0.000 2.747 161 G HA2 0.301 4.261 3.960 0.000 0.000 0.202 161 G HA3 0.301 4.261 3.960 0.000 0.000 0.202 161 G C -0.004 174.776 174.900 -0.200 0.000 1.090 161 G CA -0.367 44.810 45.100 0.129 0.000 0.779 161 G HN 0.580 nan 8.290 nan 0.000 0.535 162 Y N 0.621 120.843 120.300 -0.131 0.000 2.749 162 Y HA 0.331 4.881 4.550 0.000 0.000 0.343 162 Y C -1.851 173.922 175.900 -0.213 0.000 1.015 162 Y CA -2.025 55.901 58.100 -0.290 0.000 1.270 162 Y CB 2.284 40.451 38.460 -0.489 0.000 1.097 162 Y HN 0.021 nan 8.280 nan 0.000 0.571 163 P HA -0.223 nan 4.420 nan 0.000 0.216 163 P C 1.529 178.787 177.300 -0.070 0.000 1.150 163 P CA 1.758 64.830 63.100 -0.047 0.000 0.843 163 P CB 0.058 31.713 31.700 -0.075 0.000 0.787 164 C N -3.425 115.764 119.300 -0.186 0.000 2.409 164 C HA -0.071 4.389 4.460 0.000 0.000 0.284 164 C C 2.111 177.073 174.990 -0.047 0.000 1.354 164 C CA 0.211 59.107 59.018 -0.204 0.000 1.787 164 C CB -2.456 25.057 27.740 -0.378 0.000 1.900 164 C HN 0.061 nan 8.230 nan 0.000 0.520 165 F N 0.711 120.627 119.950 -0.057 0.000 2.776 165 F HA 0.322 4.850 4.527 0.000 0.000 0.300 165 F C 1.632 177.415 175.800 -0.029 0.000 1.116 165 F CA -0.641 57.320 58.000 -0.064 0.000 1.375 165 F CB -0.836 38.092 39.000 -0.121 0.000 1.109 165 F HN 0.143 nan 8.300 nan 0.000 0.585 166 R N 1.741 122.331 120.500 0.150 0.000 2.537 166 R HA -0.090 4.250 4.340 0.000 0.000 0.281 166 R C 0.752 177.080 176.300 0.046 0.000 0.988 166 R CA 0.541 56.688 56.100 0.077 0.000 1.077 166 R CB -0.155 30.172 30.300 0.045 0.000 0.932 166 R HN 0.210 nan 8.270 nan 0.000 0.409 167 N N 0.139 118.850 118.700 0.019 0.000 2.714 167 N HA -0.203 4.537 4.740 0.000 0.000 0.250 167 N C -0.408 175.085 175.510 -0.028 0.000 1.117 167 N CA 1.844 54.888 53.050 -0.010 0.000 0.719 167 N CB -1.133 37.346 38.487 -0.012 0.000 1.081 167 N HN 0.796 nan 8.380 nan 0.000 0.557 168 T N -2.881 111.658 114.554 -0.025 0.000 2.926 168 T HA 0.639 4.989 4.350 0.000 0.000 0.289 168 T C 1.763 176.363 174.700 -0.167 0.000 1.054 168 T CA -0.523 61.536 62.100 -0.068 0.000 1.015 168 T CB 1.714 70.606 68.868 0.042 0.000 1.167 168 T HN 0.129 nan 8.240 nan 0.000 0.526 169 I N -1.687 118.689 120.570 -0.323 0.000 2.657 169 I HA 0.038 4.208 4.170 0.000 0.000 0.261 169 I C 1.153 176.898 176.117 -0.621 0.000 1.212 169 I CA 1.298 62.302 61.300 -0.492 0.000 1.453 169 I CB -0.623 36.981 38.000 -0.660 0.000 1.092 169 I HN 0.443 nan 8.210 nan 0.000 0.452 170 F N 1.427 121.131 119.950 -0.410 0.000 2.743 170 F HA 0.131 4.658 4.527 0.000 0.000 0.297 170 F C 2.427 177.938 175.800 -0.482 0.000 1.131 170 F CA 0.516 58.113 58.000 -0.671 0.000 1.426 170 F CB -0.416 37.696 39.000 -1.481 0.000 1.116 170 F HN 0.123 nan 8.300 nan 0.000 0.583 171 E N 0.413 120.543 120.200 -0.117 0.000 2.160 171 E HA -0.193 4.157 4.350 0.000 0.000 0.195 171 E C 1.810 178.400 176.600 -0.017 0.000 0.991 171 E CA 1.549 57.944 56.400 -0.008 0.000 0.810 171 E CB 0.027 29.734 29.700 0.013 0.000 0.742 171 E HN 0.376 nan 8.360 nan 0.000 0.466 172 S N -1.036 114.619 115.700 -0.074 0.000 2.575 172 S HA 0.374 4.844 4.470 0.000 0.000 0.215 172 S C 0.569 175.141 174.600 -0.047 0.000 0.966 172 S CA 0.040 58.208 58.200 -0.054 0.000 0.911 172 S CB 1.024 64.177 63.200 -0.079 0.000 0.780 172 S HN 0.394 nan 8.310 nan 0.000 0.514 173 G N -0.082 108.681 108.800 -0.062 0.000 2.354 173 G HA2 0.463 4.423 3.960 0.000 0.000 0.582 173 G HA3 0.463 4.423 3.960 0.000 0.000 0.582 173 G C -1.115 173.753 174.900 -0.054 0.000 1.316 173 G CA -0.549 44.538 45.100 -0.022 0.000 0.995 173 G HN 1.130 nan 8.290 nan 0.000 0.573 174 A N -0.788 122.040 122.820 0.013 0.000 2.475 174 A HA 0.779 5.099 4.320 0.000 0.000 0.301 174 A C 0.476 178.132 177.584 0.120 0.000 1.059 174 A CA 0.448 52.539 52.037 0.090 0.000 0.710 174 A CB 1.539 20.596 19.000 0.096 0.000 1.288 174 A HN 0.534 nan 8.150 nan 0.000 0.408 175 D N 0.690 121.187 120.400 0.163 0.000 2.085 175 D HA 0.279 4.919 4.640 0.000 0.000 0.199 175 D C 1.071 177.518 176.300 0.246 0.000 0.981 175 D CA 2.400 56.511 54.000 0.185 0.000 0.834 175 D CB 0.047 40.963 40.800 0.193 0.000 0.992 175 D HN 0.835 nan 8.370 nan 0.000 0.457 176 A N -0.946 122.069 122.820 0.326 0.000 2.524 176 A HA 0.861 5.181 4.320 0.000 0.000 0.286 176 A C -1.439 176.321 177.584 0.294 0.000 1.203 176 A CA 0.074 52.334 52.037 0.373 0.000 0.736 176 A CB 1.804 21.078 19.000 0.457 0.000 1.322 176 A HN 0.270 nan 8.150 nan 0.000 0.424 177 A N -0.976 122.021 122.820 0.294 0.000 2.583 177 A HA 0.779 5.099 4.320 0.000 0.000 0.292 177 A C -1.419 176.375 177.584 0.350 0.000 1.045 177 A CA 0.028 52.077 52.037 0.019 0.000 0.672 177 A CB 0.635 19.435 19.000 -0.332 0.000 1.283 177 A HN 2.350 nan 8.150 nan 0.000 0.419 178 F N -0.984 118.973 119.950 0.012 0.000 2.672 178 F HA 0.795 5.322 4.527 0.000 0.000 0.311 178 F C -0.223 175.622 175.800 0.077 0.000 1.113 178 F CA -0.626 57.488 58.000 0.190 0.000 0.996 178 F CB 0.953 40.133 39.000 0.301 0.000 1.286 178 F HN 1.311 nan 8.300 nan 0.000 0.441 179 A N 2.769 125.636 122.820 0.079 0.000 2.451 179 A HA 0.488 4.808 4.320 0.000 0.000 0.266 179 A C 0.515 178.085 177.584 -0.024 0.000 1.119 179 A CA 0.186 52.177 52.037 -0.077 0.000 0.786 179 A CB -0.153 18.948 19.000 0.167 0.000 1.061 179 A HN 1.053 nan 8.150 nan 0.000 0.503 180 S N 1.051 116.656 115.700 -0.158 0.000 2.566 180 S HA 0.041 4.511 4.470 0.000 0.000 0.280 180 S C 1.131 175.915 174.600 0.307 0.000 1.343 180 S CA -0.023 58.320 58.200 0.237 0.000 1.036 180 S CB 0.034 63.353 63.200 0.199 0.000 0.866 180 S HN 0.749 nan 8.310 nan 0.000 0.526 181 H N 1.204 120.585 119.070 0.518 0.000 2.489 181 H HA 0.115 4.671 4.556 0.000 0.000 0.293 181 H C 0.492 175.961 175.328 0.235 0.000 1.066 181 H CA 0.956 57.210 56.048 0.343 0.000 1.305 181 H CB 0.061 30.004 29.762 0.302 0.000 1.386 181 H HN 0.266 nan 8.280 nan 0.000 0.551 182 K N 1.750 122.359 120.400 0.349 0.000 2.315 182 K HA 0.048 4.368 4.320 0.000 0.000 0.291 182 K C -0.461 176.214 176.600 0.124 0.000 1.074 182 K CA -0.059 56.352 56.287 0.208 0.000 0.936 182 K CB 0.139 32.760 32.500 0.202 0.000 1.049 182 K HN 0.055 nan 8.250 nan 0.000 0.471 183 T N 5.449 120.070 114.554 0.111 0.000 2.656 183 T HA -0.114 4.236 4.350 0.000 0.000 0.258 183 T C 0.294 175.011 174.700 0.029 0.000 1.020 183 T CA 0.471 62.618 62.100 0.078 0.000 1.191 183 T CB -0.224 68.688 68.868 0.074 0.000 1.004 183 T HN 0.748 nan 8.240 nan 0.000 0.498 184 N N 1.247 119.956 118.700 0.015 0.000 2.800 184 N HA -0.152 4.588 4.740 0.000 0.000 0.250 184 N C -0.299 175.142 175.510 -0.115 0.000 1.078 184 N CA 0.968 53.999 53.050 -0.032 0.000 0.804 184 N CB -0.693 37.783 38.487 -0.018 0.000 1.135 184 N HN 0.771 nan 8.380 nan 0.000 0.565 185 E N 0.086 120.201 120.200 -0.142 0.000 2.191 185 E HA 0.592 4.942 4.350 0.000 0.000 0.278 185 E C -0.368 175.960 176.600 -0.452 0.000 0.972 185 E CA -0.636 55.602 56.400 -0.270 0.000 0.804 185 E CB 2.022 31.589 29.700 -0.223 0.000 1.110 185 E HN -0.064 nan 8.360 nan 0.000 0.394 186 V N 3.031 122.570 119.914 -0.624 0.000 2.876 186 V HA 0.360 4.480 4.120 0.000 0.000 0.312 186 V C -1.354 174.160 176.094 -0.966 0.000 1.085 186 V CA -0.916 60.877 62.300 -0.844 0.000 0.945 186 V CB 1.358 32.565 31.823 -1.027 0.000 1.017 186 V HN 0.577 nan 8.190 nan 0.000 0.428 187 Y N 2.624 122.373 120.300 -0.917 0.000 2.364 187 Y HA 0.716 5.266 4.550 0.000 0.000 0.340 187 Y C -0.572 174.652 175.900 -1.128 0.000 0.975 187 Y CA -0.738 56.866 58.100 -0.827 0.000 1.089 187 Y CB 1.741 39.757 38.460 -0.739 0.000 1.192 187 Y HN 0.483 nan 8.280 nan 0.000 0.454 188 F N 3.676 123.205 119.950 -0.703 0.000 2.493 188 F HA 0.566 5.093 4.527 0.000 0.000 0.329 188 F C -0.943 174.491 175.800 -0.610 0.000 1.126 188 F CA -1.001 56.559 58.000 -0.734 0.000 0.937 188 F CB 0.971 39.338 39.000 -1.055 0.000 1.146 188 F HN 0.224 nan 8.300 nan 0.000 0.442 189 F N 1.812 121.944 119.950 0.303 0.000 2.470 189 F HA 0.723 5.250 4.527 0.000 0.000 0.329 189 F C -0.268 175.751 175.800 0.365 0.000 1.072 189 F CA -1.242 56.972 58.000 0.356 0.000 0.989 189 F CB 1.913 41.029 39.000 0.193 0.000 1.193 189 F HN 0.216 nan 8.300 nan 0.000 0.481 190 K N 2.004 122.638 120.400 0.390 0.000 2.635 190 K HA 0.285 4.605 4.320 0.000 0.000 0.266 190 K C -0.811 175.737 176.600 -0.086 0.000 1.033 190 K CA -0.293 56.022 56.287 0.046 0.000 0.919 190 K CB 0.624 32.927 32.500 -0.327 0.000 1.289 190 K HN 0.665 nan 8.250 nan 0.000 0.463 191 D N 1.882 122.128 120.400 -0.256 0.000 3.685 191 D HA -0.261 4.379 4.640 0.000 0.000 0.152 191 D C 0.169 175.982 176.300 -0.812 0.000 0.966 191 D CA 1.966 55.488 54.000 -0.795 0.000 1.085 191 D CB -0.578 39.887 40.800 -0.558 0.000 0.521 191 D HN 0.798 nan 8.370 nan 0.000 0.543 192 D N 0.927 120.918 120.400 -0.681 0.000 2.328 192 D HA -0.020 4.620 4.640 0.000 0.000 0.226 192 D C 0.480 176.650 176.300 -0.216 0.000 1.066 192 D CA 0.694 54.517 54.000 -0.294 0.000 0.861 192 D CB -0.252 40.413 40.800 -0.223 0.000 0.912 192 D HN 0.352 nan 8.370 nan 0.000 0.521 193 H N -0.018 119.085 119.070 0.055 0.000 2.567 193 H HA 0.448 5.004 4.556 0.000 0.000 0.345 193 H C -0.723 174.828 175.328 0.372 0.000 1.169 193 H CA -0.596 55.530 56.048 0.131 0.000 1.227 193 H CB 1.439 31.170 29.762 -0.051 0.000 1.607 193 H HN 0.147 nan 8.280 nan 0.000 0.534 194 Y N -1.134 119.412 120.300 0.410 0.000 2.597 194 Y HA 0.709 5.259 4.550 0.000 0.000 0.340 194 Y C -1.777 174.231 175.900 0.180 0.000 1.097 194 Y CA -1.295 57.018 58.100 0.356 0.000 1.037 194 Y CB 1.147 39.798 38.460 0.318 0.000 1.305 194 Y HN 0.671 nan 8.280 nan 0.000 0.463 195 A N 3.511 126.240 122.820 -0.152 0.000 2.359 195 A HA 0.678 4.998 4.320 0.000 0.000 0.303 195 A C -1.321 176.198 177.584 -0.108 0.000 1.066 195 A CA -1.023 50.819 52.037 -0.324 0.000 0.730 195 A CB 1.360 20.046 19.000 -0.523 0.000 1.211 195 A HN 0.853 nan 8.150 nan 0.000 0.439 196 R N 2.972 123.415 120.500 -0.095 0.000 2.230 196 R HA 0.527 4.867 4.340 0.000 0.000 0.337 196 R C -1.349 174.827 176.300 -0.207 0.000 1.063 196 R CA -0.094 55.901 56.100 -0.174 0.000 0.935 196 R CB 0.420 30.672 30.300 -0.080 0.000 1.121 196 R HN 0.490 nan 8.270 nan 0.000 0.486 197 V N 4.133 123.912 119.914 -0.225 0.000 2.547 197 V HA 0.284 4.404 4.120 0.000 0.000 0.299 197 V C -0.224 175.734 176.094 -0.227 0.000 1.040 197 V CA -0.808 61.379 62.300 -0.188 0.000 0.913 197 V CB 1.746 33.504 31.823 -0.108 0.000 0.992 197 V HN 0.555 nan 8.190 nan 0.000 0.449 198 K N 3.793 124.077 120.400 -0.195 0.000 2.240 198 K HA 0.599 4.919 4.320 0.000 0.000 0.271 198 K C -0.706 175.788 176.600 -0.177 0.000 1.018 198 K CA -0.402 55.784 56.287 -0.169 0.000 0.874 198 K CB 1.234 33.658 32.500 -0.126 0.000 1.098 198 K HN 0.621 nan 8.250 nan 0.000 0.458 199 V N 0.368 120.180 119.914 -0.171 0.000 2.975 199 V HA 0.766 4.886 4.120 0.000 0.000 0.318 199 V C -0.511 175.508 176.094 -0.125 0.000 1.077 199 V CA -0.595 61.599 62.300 -0.175 0.000 1.000 199 V CB 1.769 33.487 31.823 -0.175 0.000 1.066 199 V HN 0.747 nan 8.190 nan 0.000 0.452 200 T N 2.790 117.267 114.554 -0.130 0.000 2.949 200 T HA 0.566 4.916 4.350 0.000 0.000 0.300 200 T C -2.890 171.771 174.700 -0.066 0.000 0.988 200 T CA -1.229 60.825 62.100 -0.078 0.000 0.993 200 T CB 1.314 70.135 68.868 -0.078 0.000 0.984 200 T HN 0.830 nan 8.240 nan 0.000 0.442 208 M N 7.072 126.609 119.600 -0.105 0.000 2.685 208 M HA -0.042 4.439 4.480 0.000 0.000 0.344 208 M C 0.327 176.587 176.300 -0.068 0.000 1.754 208 M CA 0.797 56.054 55.300 -0.072 0.000 1.263 208 M CB -0.991 31.574 32.600 -0.058 0.000 2.042 208 M HN 0.478 nan 8.290 nan 0.000 0.459 209 D N 2.123 122.493 120.400 -0.051 0.000 2.981 209 D HA -0.157 4.483 4.640 0.000 0.000 0.223 209 D C 0.577 176.835 176.300 -0.071 0.000 1.151 209 D CA 1.092 55.067 54.000 -0.041 0.000 0.827 209 D CB -1.883 38.911 40.800 -0.009 0.000 1.101 209 D HN 1.099 nan 8.370 nan 0.000 0.426 210 G N -1.576 107.172 108.800 -0.087 0.000 2.796 210 G HA2 -0.198 3.762 3.960 0.000 0.000 0.226 210 G HA3 -0.198 3.762 3.960 0.000 0.000 0.226 210 G C -0.153 174.645 174.900 -0.169 0.000 1.381 210 G CA -0.274 44.766 45.100 -0.099 0.000 0.867 210 G HN 0.635 nan 8.290 nan 0.000 0.552 211 V N 1.961 121.783 119.914 -0.153 0.000 2.461 211 V HA 0.614 4.735 4.120 0.000 0.000 0.275 211 V C 0.995 176.956 176.094 -0.220 0.000 1.047 211 V CA 0.366 62.544 62.300 -0.204 0.000 0.955 211 V CB 0.938 32.684 31.823 -0.127 0.000 0.988 211 V HN 0.868 nan 8.190 nan 0.000 0.471 212 R N 2.930 123.202 120.500 -0.381 0.000 3.003 212 R HA 0.586 4.926 4.340 0.000 0.000 0.251 212 R C -1.071 175.311 176.300 0.137 0.000 1.265 212 R CA -1.070 54.956 56.100 -0.123 0.000 1.026 212 R CB 1.611 31.855 30.300 -0.093 0.000 1.307 212 R HN 0.594 nan 8.270 nan 0.000 0.475 213 E N 1.094 121.469 120.200 0.292 0.000 2.174 213 E HA 0.148 4.498 4.350 0.000 0.000 0.282 213 E C 0.925 177.790 176.600 0.442 0.000 0.992 213 E CA -0.160 56.421 56.400 0.302 0.000 0.803 213 E CB 1.551 31.345 29.700 0.157 0.000 1.090 213 E HN 0.450 nan 8.360 nan 0.000 0.396 214 I N 2.069 122.907 120.570 0.446 0.000 2.113 214 I HA -0.343 3.827 4.170 0.000 0.000 0.242 214 I C 2.336 178.594 176.117 0.235 0.000 1.057 214 I CA 1.719 63.206 61.300 0.312 0.000 1.314 214 I CB -0.521 37.679 38.000 0.333 0.000 1.022 214 I HN 0.430 nan 8.210 nan 0.000 0.408 215 V N -2.196 117.849 119.914 0.218 0.000 3.041 215 V HA -0.112 4.008 4.120 0.000 0.000 0.260 215 V C 1.656 177.842 176.094 0.153 0.000 1.105 215 V CA 1.608 64.019 62.300 0.184 0.000 1.125 215 V CB -0.565 31.343 31.823 0.142 0.000 0.730 215 V HN 0.279 nan 8.190 nan 0.000 0.479 216 D N -0.345 120.153 120.400 0.164 0.000 2.183 216 D HA -0.062 4.578 4.640 0.000 0.000 0.205 216 D C 1.854 178.243 176.300 0.149 0.000 0.962 216 D CA 1.497 55.588 54.000 0.151 0.000 0.849 216 D CB -0.236 40.667 40.800 0.171 0.000 0.978 216 D HN 0.601 nan 8.370 nan 0.000 0.488 217 Y N -0.428 119.840 120.300 -0.053 0.000 2.314 217 Y HA -0.055 4.495 4.550 0.000 0.000 0.293 217 Y C 0.160 175.861 175.900 -0.331 0.000 1.129 217 Y CA 0.832 58.746 58.100 -0.309 0.000 1.201 217 Y CB 0.306 38.269 38.460 -0.829 0.000 0.999 217 Y HN -0.096 nan 8.280 nan 0.000 0.541 218 W N 0.892 122.170 121.300 -0.037 0.000 2.423 218 W HA 0.334 4.994 4.660 0.000 0.000 0.286 218 W C -2.137 174.362 176.519 -0.034 0.000 1.001 218 W CA -2.764 54.520 57.345 -0.101 0.000 1.643 218 W CB 0.460 29.882 29.460 -0.063 0.000 1.593 218 W HN 0.010 nan 8.180 nan 0.000 0.403 219 P HA -0.232 nan 4.420 nan 0.000 0.218 219 P C 1.938 179.282 177.300 0.074 0.000 1.146 219 P CA 2.388 65.547 63.100 0.099 0.000 0.813 219 P CB 0.186 31.923 31.700 0.062 0.000 0.778 220 S N -0.954 114.783 115.700 0.061 0.000 2.440 220 S HA -0.155 4.315 4.470 0.000 0.000 0.240 220 S C 1.609 176.206 174.600 -0.005 0.000 1.014 220 S CA 1.192 59.392 58.200 -0.001 0.000 0.980 220 S CB -1.473 61.694 63.200 -0.055 0.000 0.775 220 S HN 0.175 nan 8.310 nan 0.000 0.499 221 L N 0.060 121.315 121.223 0.055 0.000 2.607 221 L HA 0.279 4.619 4.340 0.000 0.000 0.228 221 L C 2.411 179.316 176.870 0.058 0.000 1.123 221 L CA 0.014 54.887 54.840 0.055 0.000 0.890 221 L CB -0.221 41.923 42.059 0.141 0.000 1.103 221 L HN 0.230 nan 8.230 nan 0.000 0.468 222 K N 0.629 121.064 120.400 0.058 0.000 2.127 222 K HA -0.208 4.112 4.320 0.000 0.000 0.208 222 K C 0.414 177.027 176.600 0.022 0.000 1.047 222 K CA 1.597 57.913 56.287 0.048 0.000 0.927 222 K CB 0.111 32.636 32.500 0.042 0.000 0.716 222 K HN 0.305 nan 8.250 nan 0.000 0.450 223 D N -0.776 119.624 120.400 -0.000 0.000 2.463 223 D HA 0.135 4.775 4.640 0.000 0.000 0.224 223 D C 0.885 177.165 176.300 -0.034 0.000 1.174 223 D CA 0.171 54.160 54.000 -0.018 0.000 0.829 223 D CB 0.500 41.284 40.800 -0.025 0.000 0.993 223 D HN 0.238 nan 8.370 nan 0.000 0.497 224 I N -0.551 120.002 120.570 -0.028 0.000 4.471 224 I HA 0.064 4.234 4.170 0.000 0.000 0.326 224 I C 0.004 176.095 176.117 -0.044 0.000 1.300 224 I CA 0.323 61.595 61.300 -0.047 0.000 1.237 224 I CB 1.533 39.499 38.000 -0.056 0.000 1.195 224 I HN -0.273 nan 8.210 nan 0.000 0.427 225 V N 4.210 124.116 119.914 -0.013 0.000 2.443 225 V HA 0.353 4.473 4.120 0.000 0.000 0.293 225 V C -2.274 173.814 176.094 -0.009 0.000 1.021 225 V CA -1.416 60.878 62.300 -0.011 0.000 0.848 225 V CB 1.707 33.585 31.823 0.091 0.000 0.998 225 V HN 0.012 nan 8.190 nan 0.000 0.424 226 P HA 0.233 nan 4.420 nan 0.000 0.271 226 P C -0.374 176.777 177.300 -0.249 0.000 1.218 226 P CA -0.317 62.505 63.100 -0.463 0.000 0.780 226 P CB 1.256 32.508 31.700 -0.746 0.000 0.901 227 L N 0.000 121.087 121.223 -0.227 0.000 2.949 227 L HA 0.000 4.340 4.340 0.000 0.000 0.249 227 L CA 0.000 54.762 54.840 -0.129 0.000 0.813 227 L CB 0.000 42.009 42.059 -0.084 0.000 0.961 227 L HN 0.000 nan 8.230 nan 0.000 0.502