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 3kbo_1_D DATA FIRST_RESID 2 DATA SEQUENCE EIIFYHPTFN AAWWVNALEK ALPHARVREW KVGDNNPADY ALVWQPPVEX DATA SEQUENCE LAGRRLKAVF VLGAGVDAIL SKLNAHPEXL DASIPLFRLE DTGXGLQXQE DATA SEQUENCE YAVSQVLHWF RRFDDYQALK NQALWKPLPE YTREEFSVGI XGAGVLGAKV DATA SEQUENCE AESLQAWGFP LRCWSRSRKS WPGVESYVGR EELRAFLNQT RVLINLLPNT DATA SEQUENCE AQTVGIINSE LLDQLPDGAY VLNLARGVHV QEADLLAALD SGKLKGAXLD DATA SEQUENCE VFSQEPLPQE SPLWRHPRVA XTPHIAAVTR PAEAIDYISR TITQLEKGEP DATA SEQUENCE VTGQVDRARG Y 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.735 176.600 0.225 0.000 1.382 2 E CA 0.000 56.498 56.400 0.163 0.000 0.976 2 E CB 0.000 29.776 29.700 0.127 0.000 0.812 3 I N 3.117 123.819 120.570 0.220 0.000 2.607 3 I HA 0.512 4.681 4.170 -0.002 0.000 0.290 3 I C -0.434 175.844 176.117 0.268 0.000 1.129 3 I CA -1.023 60.438 61.300 0.268 0.000 1.042 3 I CB 1.385 39.528 38.000 0.238 0.000 1.242 3 I HN 0.465 nan 8.210 nan 0.000 0.421 4 I N 2.179 122.931 120.570 0.302 0.000 2.577 4 I HA 0.670 4.839 4.170 -0.002 0.000 0.305 4 I C -1.273 175.096 176.117 0.419 0.000 0.986 4 I CA -0.634 60.879 61.300 0.356 0.000 1.189 4 I CB 2.040 40.257 38.000 0.361 0.000 1.355 4 I HN 0.485 nan 8.210 nan 0.000 0.476 5 F N 5.212 125.341 119.950 0.299 0.000 2.569 5 F HA 0.651 5.177 4.527 -0.002 0.000 0.312 5 F C -1.868 174.146 175.800 0.356 0.000 1.109 5 F CA -0.698 57.468 58.000 0.276 0.000 0.919 5 F CB 1.886 41.019 39.000 0.223 0.000 1.211 5 F HN 0.588 nan 8.300 nan 0.000 0.446 6 Y N 6.183 126.163 120.300 -0.534 0.000 2.479 6 Y HA 0.515 5.064 4.550 -0.002 0.000 0.338 6 Y C -1.824 173.785 175.900 -0.485 0.000 1.055 6 Y CA -0.561 57.366 58.100 -0.288 0.000 1.023 6 Y CB 1.083 39.505 38.460 -0.063 0.000 1.287 6 Y HN 0.775 nan 8.280 nan 0.000 0.447 7 H N 7.489 125.904 119.070 -1.093 0.000 3.155 7 H HA 0.234 4.789 4.556 -0.002 0.000 0.328 7 H C -2.591 172.367 175.328 -0.617 0.000 1.059 7 H CA -1.330 54.331 56.048 -0.646 0.000 1.378 7 H CB 3.005 32.498 29.762 -0.448 0.000 1.998 7 H HN 0.543 nan 8.280 nan 0.000 0.480 8 P HA -0.056 nan 4.420 nan 0.000 0.229 8 P C 0.970 178.244 177.300 -0.043 0.000 1.160 8 P CA 1.275 64.238 63.100 -0.227 0.000 0.777 8 P CB 0.443 32.092 31.700 -0.086 0.000 0.814 9 T N -6.083 108.518 114.554 0.078 0.000 2.980 9 T HA 0.182 4.531 4.350 -0.002 0.000 0.252 9 T C 0.513 175.337 174.700 0.207 0.000 0.962 9 T CA -0.288 61.872 62.100 0.099 0.000 0.932 9 T CB -0.437 68.429 68.868 -0.004 0.000 1.188 9 T HN -0.281 nan 8.240 nan 0.000 0.500 10 F N 3.275 123.340 119.950 0.191 0.000 2.444 10 F HA 0.350 4.876 4.527 -0.002 0.000 0.331 10 F C 1.045 176.929 175.800 0.141 0.000 1.167 10 F CA -2.069 55.924 58.000 -0.012 0.000 1.262 10 F CB 0.154 38.913 39.000 -0.401 0.000 1.196 10 F HN 0.183 nan 8.300 nan 0.000 0.583 11 N N 1.520 120.459 118.700 0.399 0.000 2.402 11 N HA 0.172 4.911 4.740 -0.002 0.000 0.259 11 N C 0.729 176.452 175.510 0.356 0.000 1.167 11 N CA 0.009 53.250 53.050 0.318 0.000 0.949 11 N CB 0.690 39.330 38.487 0.256 0.000 1.212 11 N HN 0.737 nan 8.380 nan 0.000 0.493 12 A N 4.320 127.300 122.820 0.266 0.000 1.917 12 A HA -0.201 4.118 4.320 -0.002 0.000 0.219 12 A C 2.222 179.818 177.584 0.021 0.000 1.182 12 A CA 1.909 53.998 52.037 0.087 0.000 0.633 12 A CB -0.775 18.360 19.000 0.225 0.000 0.819 12 A HN 0.798 nan 8.150 nan 0.000 0.448 13 A N -1.671 121.212 122.820 0.104 0.000 1.917 13 A HA -0.224 4.096 4.320 -0.002 0.000 0.219 13 A C 2.006 179.619 177.584 0.048 0.000 1.182 13 A CA 1.688 53.763 52.037 0.063 0.000 0.633 13 A CB -0.939 18.107 19.000 0.077 0.000 0.819 13 A HN 0.870 nan 8.150 nan 0.000 0.448 14 W N -0.875 120.406 121.300 -0.031 0.000 2.379 14 W HA -0.156 4.503 4.660 -0.001 0.000 0.307 14 W C 1.879 178.280 176.519 -0.196 0.000 1.200 14 W CA 1.808 59.085 57.345 -0.113 0.000 1.297 14 W CB -0.388 28.994 29.460 -0.130 0.000 1.140 14 W HN 0.439 nan 8.180 nan 0.000 0.507 15 W N -0.364 120.936 121.300 -0.000 0.000 2.388 15 W HA -0.132 4.527 4.660 -0.002 0.000 0.294 15 W C 2.331 178.618 176.519 -0.387 0.000 1.212 15 W CA 1.687 58.898 57.345 -0.224 0.000 1.271 15 W CB -1.181 27.975 29.460 -0.507 0.000 1.126 15 W HN -0.340 nan 8.180 nan 0.000 0.535 16 V N 0.724 120.538 119.914 -0.167 0.000 2.255 16 V HA -0.375 3.744 4.120 -0.002 0.000 0.247 16 V C 2.074 178.060 176.094 -0.180 0.000 1.051 16 V CA 2.428 64.646 62.300 -0.138 0.000 1.018 16 V CB -1.128 30.644 31.823 -0.085 0.000 0.641 16 V HN 0.280 nan 8.190 nan 0.000 0.445 17 N N 0.299 118.841 118.700 -0.264 0.000 2.106 17 N HA -0.124 4.615 4.740 -0.002 0.000 0.188 17 N C 1.754 177.012 175.510 -0.420 0.000 1.029 17 N CA 1.655 54.516 53.050 -0.316 0.000 0.848 17 N CB -0.374 37.900 38.487 -0.356 0.000 1.007 17 N HN 0.387 nan 8.380 nan 0.000 0.423 18 A N 0.347 122.758 122.820 -0.683 0.000 1.892 18 A HA -0.130 4.189 4.320 -0.002 0.000 0.218 18 A C 2.172 179.515 177.584 -0.401 0.000 1.188 18 A CA 1.475 53.062 52.037 -0.751 0.000 0.631 18 A CB -1.036 17.171 19.000 -1.322 0.000 0.822 18 A HN 0.410 nan 8.150 nan 0.000 0.447 19 L N -0.096 120.964 121.223 -0.272 0.000 2.056 19 L HA -0.094 4.245 4.340 -0.002 0.000 0.207 19 L C 2.247 179.041 176.870 -0.126 0.000 1.078 19 L CA 2.191 56.945 54.840 -0.144 0.000 0.749 19 L CB -0.630 41.406 42.059 -0.038 0.000 0.901 19 L HN 0.513 nan 8.230 nan 0.000 0.433 20 E N -0.728 119.397 120.200 -0.126 0.000 2.110 20 E HA -0.286 4.063 4.350 -0.002 0.000 0.193 20 E C 2.051 178.586 176.600 -0.109 0.000 0.988 20 E CA 1.174 57.518 56.400 -0.094 0.000 0.804 20 E CB -0.039 29.610 29.700 -0.086 0.000 0.745 20 E HN 0.259 nan 8.360 nan 0.000 0.458 21 K N 1.210 121.516 120.400 -0.156 0.000 2.057 21 K HA -0.090 4.229 4.320 -0.002 0.000 0.207 21 K C 1.804 178.327 176.600 -0.127 0.000 1.049 21 K CA 1.398 57.595 56.287 -0.150 0.000 0.931 21 K CB -0.235 32.142 32.500 -0.204 0.000 0.714 21 K HN 0.079 nan 8.250 nan 0.000 0.440 22 A N -0.105 122.630 122.820 -0.142 0.000 1.970 22 A HA 0.141 4.460 4.320 -0.002 0.000 0.216 22 A C 0.732 178.259 177.584 -0.095 0.000 1.170 22 A CA 0.750 52.715 52.037 -0.121 0.000 0.645 22 A CB -0.078 18.839 19.000 -0.138 0.000 0.816 22 A HN 0.241 nan 8.150 nan 0.000 0.447 23 L N -0.075 121.097 121.223 -0.084 0.000 2.445 23 L HA 0.277 4.616 4.340 -0.002 0.000 0.252 23 L C -2.098 174.766 176.870 -0.010 0.000 1.105 23 L CA -1.585 53.225 54.840 -0.049 0.000 0.943 23 L CB 1.833 43.856 42.059 -0.060 0.000 1.277 23 L HN 0.060 nan 8.230 nan 0.000 0.465 24 P HA -0.184 nan 4.420 nan 0.000 0.219 24 P C 1.230 178.550 177.300 0.032 0.000 1.146 24 P CA 1.255 64.356 63.100 0.001 0.000 0.808 24 P CB 0.166 31.865 31.700 -0.002 0.000 0.779 25 H N -0.718 118.336 119.070 -0.026 0.000 2.546 25 H HA 0.248 4.803 4.556 -0.002 0.000 0.277 25 H C 0.494 175.824 175.328 0.003 0.000 1.004 25 H CA 0.314 56.357 56.048 -0.009 0.000 1.231 25 H CB -0.157 29.603 29.762 -0.003 0.000 1.382 25 H HN 0.017 nan 8.280 nan 0.000 0.580 26 A N 0.306 123.183 122.820 0.095 0.000 2.295 26 A HA 0.571 4.890 4.320 -0.002 0.000 0.318 26 A C -0.254 177.350 177.584 0.034 0.000 1.134 26 A CA -0.745 51.341 52.037 0.080 0.000 0.827 26 A CB 0.792 19.839 19.000 0.077 0.000 1.136 26 A HN 0.271 nan 8.150 nan 0.000 0.493 27 R N 1.469 122.004 120.500 0.057 0.000 2.272 27 R HA 0.433 4.772 4.340 -0.002 0.000 0.323 27 R C -1.215 175.133 176.300 0.080 0.000 1.002 27 R CA -0.252 55.877 56.100 0.048 0.000 0.900 27 R CB 0.788 31.115 30.300 0.045 0.000 1.151 27 R HN 0.497 nan 8.270 nan 0.000 0.507 28 V N 4.575 124.530 119.914 0.068 0.000 2.532 28 V HA 0.604 4.723 4.120 -0.002 0.000 0.295 28 V C 0.461 176.619 176.094 0.106 0.000 1.041 28 V CA -0.791 61.570 62.300 0.101 0.000 0.926 28 V CB 1.775 33.640 31.823 0.070 0.000 0.992 28 V HN 0.658 nan 8.190 nan 0.000 0.457 29 R N 1.992 122.591 120.500 0.165 0.000 2.668 29 R HA 0.564 4.903 4.340 -0.002 0.000 0.272 29 R C -0.861 175.596 176.300 0.262 0.000 1.019 29 R CA -0.814 55.386 56.100 0.166 0.000 0.894 29 R CB 2.111 32.496 30.300 0.141 0.000 1.228 29 R HN 0.708 nan 8.270 nan 0.000 0.460 30 E N 2.624 122.971 120.200 0.246 0.000 2.290 30 E HA 0.014 4.363 4.350 -0.002 0.000 0.277 30 E C -1.151 175.657 176.600 0.346 0.000 1.035 30 E CA -0.612 56.004 56.400 0.361 0.000 0.873 30 E CB 0.676 30.547 29.700 0.285 0.000 1.029 30 E HN 0.517 nan 8.360 nan 0.000 0.419 31 W N 5.554 127.023 121.300 0.280 0.000 2.251 31 W HA 0.225 4.884 4.660 -0.002 0.000 0.329 31 W C -0.608 176.053 176.519 0.237 0.000 1.234 31 W CA 0.013 57.492 57.345 0.224 0.000 1.228 31 W CB 0.546 30.130 29.460 0.207 0.000 1.135 31 W HN 0.463 nan 8.180 nan 0.000 0.576 32 K N 3.187 123.025 120.400 -0.937 0.000 2.587 32 K HA 0.392 4.711 4.320 -0.002 0.000 0.276 32 K C -1.298 174.391 176.600 -1.519 0.000 0.956 32 K CA -1.178 54.547 56.287 -0.936 0.000 0.857 32 K CB 0.739 33.099 32.500 -0.234 0.000 1.431 32 K HN 0.182 nan 8.250 nan 0.000 0.420 33 V N 1.659 120.991 119.914 -0.970 0.000 2.742 33 V HA 0.008 4.127 4.120 -0.002 0.000 0.302 33 V C 1.525 177.386 176.094 -0.390 0.000 1.133 33 V CA 2.193 64.194 62.300 -0.499 0.000 1.284 33 V CB -0.272 31.475 31.823 -0.127 0.000 0.850 33 V HN 1.171 nan 8.190 nan 0.000 0.494 34 G N 3.604 112.255 108.800 -0.249 0.000 2.232 34 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.226 34 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.226 34 G C 0.174 174.980 174.900 -0.156 0.000 0.996 34 G CA 0.120 45.130 45.100 -0.150 0.000 0.626 34 G HN 0.765 nan 8.290 nan 0.000 0.509 35 D N 1.393 121.598 120.400 -0.325 0.000 2.435 35 D HA 0.315 4.954 4.640 -0.002 0.000 0.230 35 D C 0.642 176.995 176.300 0.088 0.000 1.215 35 D CA -0.231 53.641 54.000 -0.214 0.000 0.947 35 D CB -0.192 40.291 40.800 -0.530 0.000 1.048 35 D HN 0.249 nan 8.370 nan 0.000 0.512 36 N N 2.628 121.378 118.700 0.083 0.000 2.234 36 N HA 0.050 4.789 4.740 -0.002 0.000 0.227 36 N C -0.508 175.060 175.510 0.097 0.000 1.151 36 N CA -0.293 52.832 53.050 0.125 0.000 0.865 36 N CB 0.205 38.743 38.487 0.085 0.000 1.066 36 N HN 0.381 nan 8.380 nan 0.000 0.515 37 N N 1.885 120.639 118.700 0.091 0.000 2.503 37 N HA 0.197 4.936 4.740 -0.002 0.000 0.267 37 N C -2.190 173.376 175.510 0.094 0.000 1.214 37 N CA -0.871 52.224 53.050 0.075 0.000 0.959 37 N CB 0.573 39.097 38.487 0.062 0.000 1.142 37 N HN 0.099 nan 8.380 nan 0.000 0.455 38 P HA 0.127 nan 4.420 nan 0.000 0.270 38 P C -1.355 175.997 177.300 0.086 0.000 1.221 38 P CA -0.170 62.971 63.100 0.067 0.000 0.788 38 P CB 0.547 32.276 31.700 0.048 0.000 0.904 39 A N 0.628 123.491 122.820 0.072 0.000 2.605 39 A HA 0.415 4.734 4.320 -0.002 0.000 0.294 39 A C 0.051 177.648 177.584 0.022 0.000 1.062 39 A CA -0.546 51.543 52.037 0.086 0.000 0.682 39 A CB 0.861 19.938 19.000 0.128 0.000 1.278 39 A HN 0.432 nan 8.150 nan 0.000 0.410 40 D N -0.604 119.799 120.400 0.005 0.000 2.394 40 D HA 0.202 4.841 4.640 -0.002 0.000 0.226 40 D C -0.536 175.482 176.300 -0.470 0.000 0.990 40 D CA 1.729 55.587 54.000 -0.236 0.000 0.902 40 D CB 0.283 40.948 40.800 -0.226 0.000 1.038 40 D HN 0.524 nan 8.370 nan 0.000 0.499 41 Y N -0.301 120.087 120.300 0.146 0.000 2.581 41 Y HA 0.603 5.152 4.550 -0.002 0.000 0.345 41 Y C -0.491 175.532 175.900 0.204 0.000 1.036 41 Y CA -1.368 56.851 58.100 0.198 0.000 1.042 41 Y CB 2.134 40.742 38.460 0.247 0.000 1.289 41 Y HN -0.214 nan 8.280 nan 0.000 0.471 42 A N 1.871 124.936 122.820 0.409 0.000 2.398 42 A HA 0.798 5.117 4.320 -0.002 0.000 0.301 42 A C -2.169 175.629 177.584 0.357 0.000 1.041 42 A CA -0.579 51.636 52.037 0.297 0.000 0.711 42 A CB 0.967 20.054 19.000 0.144 0.000 1.240 42 A HN 0.541 nan 8.150 nan 0.000 0.420 43 L N 2.608 124.013 121.223 0.304 0.000 2.305 43 L HA 0.698 5.037 4.340 -0.002 0.000 0.284 43 L C 0.072 176.997 176.870 0.091 0.000 1.013 43 L CA -0.307 54.702 54.840 0.281 0.000 0.819 43 L CB 1.495 43.759 42.059 0.342 0.000 1.227 43 L HN 0.787 nan 8.230 nan 0.000 0.417 44 V N -0.586 119.412 119.914 0.140 0.000 3.130 44 V HA 0.717 4.836 4.120 -0.002 0.000 0.310 44 V C -1.672 174.576 176.094 0.256 0.000 1.158 44 V CA -0.768 61.595 62.300 0.105 0.000 1.029 44 V CB 2.688 34.538 31.823 0.044 0.000 1.057 44 V HN 0.854 nan 8.190 nan 0.000 0.436 45 W N 2.695 123.967 121.300 -0.047 0.000 3.651 45 W HA 0.369 5.028 4.660 -0.001 0.000 0.322 45 W C -0.648 175.808 176.519 -0.105 0.000 1.132 45 W CA -0.205 57.066 57.345 -0.123 0.000 1.277 45 W CB 1.674 30.963 29.460 -0.286 0.000 1.249 45 W HN 1.027 nan 8.180 nan 0.000 0.448 46 Q N 2.952 122.405 119.800 -0.579 0.000 2.463 46 Q HA -0.199 4.140 4.340 -0.002 0.000 0.299 46 Q C -2.311 173.549 176.000 -0.233 0.000 1.353 46 Q CA 0.504 56.068 55.803 -0.398 0.000 0.828 46 Q CB -1.082 27.451 28.738 -0.341 0.000 1.157 46 Q HN 0.141 nan 8.270 nan 0.000 0.436 47 P HA 0.223 nan 4.420 nan 0.000 0.276 47 P C -2.323 174.674 177.300 -0.505 0.000 1.230 47 P CA -1.109 61.664 63.100 -0.546 0.000 0.776 47 P CB 0.585 32.024 31.700 -0.434 0.000 0.888 48 P HA 0.040 nan 4.420 nan 0.000 0.272 48 P C 1.249 178.312 177.300 -0.395 0.000 1.223 48 P CA -0.240 62.619 63.100 -0.400 0.000 0.784 48 P CB 0.422 31.943 31.700 -0.298 0.000 0.923 49 V N 0.430 120.154 119.914 -0.318 0.000 2.392 49 V HA -0.190 3.929 4.120 -0.002 0.000 0.249 49 V C 1.490 177.438 176.094 -0.243 0.000 1.059 49 V CA 1.638 63.757 62.300 -0.302 0.000 1.051 49 V CB -1.271 30.312 31.823 -0.401 0.000 0.658 49 V HN 0.686 nan 8.190 nan 0.000 0.455 53 A N 1.421 124.171 122.820 -0.117 0.000 2.567 53 A HA 0.300 4.619 4.320 -0.002 0.000 0.263 53 A C 1.614 179.177 177.584 -0.034 0.000 1.030 53 A CA 1.475 53.471 52.037 -0.068 0.000 0.833 53 A CB -0.825 18.138 19.000 -0.062 0.000 0.924 53 A HN 1.051 nan 8.150 nan 0.000 0.518 54 G N 2.481 111.264 108.800 -0.028 0.000 2.175 54 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.265 54 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.265 54 G C 0.460 175.353 174.900 -0.011 0.000 0.979 54 G CA 0.768 45.859 45.100 -0.015 0.000 0.663 54 G HN 0.981 nan 8.290 nan 0.000 0.533 55 R N -0.429 120.061 120.500 -0.018 0.000 2.543 55 R HA 0.439 4.778 4.340 -0.002 0.000 0.277 55 R C 0.532 176.823 176.300 -0.016 0.000 1.074 55 R CA -0.554 55.541 56.100 -0.009 0.000 1.076 55 R CB 0.471 30.763 30.300 -0.013 0.000 0.993 55 R HN 0.133 nan 8.270 nan 0.000 0.459 56 R N 3.152 123.645 120.500 -0.012 0.000 2.235 56 R HA 0.253 4.592 4.340 -0.002 0.000 0.338 56 R C -1.015 175.261 176.300 -0.039 0.000 1.087 56 R CA 0.089 56.176 56.100 -0.022 0.000 0.948 56 R CB 0.047 30.337 30.300 -0.017 0.000 1.099 56 R HN 0.427 nan 8.270 nan 0.000 0.483 57 L N 3.910 125.103 121.223 -0.050 0.000 2.362 57 L HA 0.445 4.784 4.340 -0.002 0.000 0.271 57 L C 0.927 177.731 176.870 -0.111 0.000 1.002 57 L CA -0.791 53.999 54.840 -0.082 0.000 0.818 57 L CB 2.309 44.349 42.059 -0.032 0.000 1.298 57 L HN 0.542 nan 8.230 nan 0.000 0.420 58 K N 1.544 121.794 120.400 -0.249 0.000 2.167 58 K HA 0.284 4.603 4.320 -0.002 0.000 0.203 58 K C 0.234 176.839 176.600 0.007 0.000 1.052 58 K CA 0.703 56.871 56.287 -0.199 0.000 0.956 58 K CB 0.356 32.602 32.500 -0.422 0.000 0.735 58 K HN 0.663 nan 8.250 nan 0.000 0.451 59 A N 0.280 123.147 122.820 0.079 0.000 2.599 59 A HA 0.501 4.820 4.320 -0.002 0.000 0.294 59 A C -1.592 176.141 177.584 0.247 0.000 1.055 59 A CA -0.725 51.463 52.037 0.251 0.000 0.683 59 A CB 1.643 20.866 19.000 0.371 0.000 1.278 59 A HN -0.112 nan 8.150 nan 0.000 0.412 60 V N 1.271 121.269 119.914 0.140 0.000 2.483 60 V HA 0.520 4.639 4.120 -0.002 0.000 0.297 60 V C -1.292 174.863 176.094 0.102 0.000 1.027 60 V CA -0.210 62.184 62.300 0.158 0.000 0.855 60 V CB 1.150 33.025 31.823 0.086 0.000 0.995 60 V HN 0.678 nan 8.190 nan 0.000 0.424 61 F N 3.723 123.849 119.950 0.294 0.000 2.385 61 F HA 0.496 5.022 4.527 -0.002 0.000 0.360 61 F C 0.311 176.276 175.800 0.275 0.000 1.122 61 F CA -0.630 57.562 58.000 0.321 0.000 1.090 61 F CB 1.657 40.815 39.000 0.264 0.000 1.150 61 F HN 0.181 nan 8.300 nan 0.000 0.472 62 V N 5.555 125.720 119.914 0.418 0.000 2.461 62 V HA 0.099 4.218 4.120 -0.002 0.000 0.275 62 V C 0.788 177.152 176.094 0.452 0.000 1.047 62 V CA -0.490 62.039 62.300 0.382 0.000 0.955 62 V CB 1.377 33.383 31.823 0.306 0.000 0.988 62 V HN 0.663 nan 8.190 nan 0.000 0.471 63 L N 5.222 126.723 121.223 0.463 0.000 2.747 63 L HA 0.362 4.701 4.340 -0.002 0.000 0.248 63 L C 0.987 177.966 176.870 0.182 0.000 1.191 63 L CA 0.294 55.331 54.840 0.327 0.000 1.003 63 L CB -0.764 41.424 42.059 0.214 0.000 1.235 63 L HN 0.829 nan 8.230 nan 0.000 0.426 64 G N -1.899 107.071 108.800 0.284 0.000 2.749 64 G HA2 0.526 4.486 3.960 -0.002 0.000 0.300 64 G HA3 0.526 4.486 3.960 -0.002 0.000 0.300 64 G C 0.150 175.207 174.900 0.261 0.000 1.352 64 G CA 0.165 45.358 45.100 0.155 0.000 0.789 64 G HN -0.098 nan 8.290 nan 0.000 0.509 65 A N -1.020 121.931 122.820 0.218 0.000 1.943 65 A HA 0.533 4.852 4.320 -0.002 0.000 0.213 65 A C 1.556 179.274 177.584 0.223 0.000 1.181 65 A CA 1.527 53.676 52.037 0.187 0.000 0.653 65 A CB -0.662 18.418 19.000 0.133 0.000 0.833 65 A HN 1.493 nan 8.150 nan 0.000 0.451 66 G N -0.701 108.277 108.800 0.297 0.000 2.444 66 G HA2 0.438 4.397 3.960 -0.002 0.000 0.268 66 G HA3 0.438 4.397 3.960 -0.002 0.000 0.268 66 G C 0.352 175.389 174.900 0.227 0.000 1.203 66 G CA 0.470 45.721 45.100 0.252 0.000 0.835 66 G HN 0.936 nan 8.290 nan 0.000 0.543 67 V N -0.816 119.170 119.914 0.120 0.000 3.276 67 V HA 0.173 4.292 4.120 -0.002 0.000 0.319 67 V C 1.228 177.311 176.094 -0.018 0.000 1.476 67 V CA 0.635 62.963 62.300 0.048 0.000 1.097 67 V CB 0.356 32.220 31.823 0.069 0.000 0.988 67 V HN 0.651 nan 8.190 nan 0.000 0.473 68 D N 2.545 122.937 120.400 -0.013 0.000 2.144 68 D HA -0.147 4.492 4.640 -0.002 0.000 0.199 68 D C 1.912 178.153 176.300 -0.098 0.000 0.984 68 D CA 1.751 55.728 54.000 -0.038 0.000 0.834 68 D CB -0.016 40.769 40.800 -0.025 0.000 0.955 68 D HN 0.550 nan 8.370 nan 0.000 0.465 69 A N 1.651 124.366 122.820 -0.175 0.000 1.841 69 A HA -0.147 4.172 4.320 -0.002 0.000 0.216 69 A C 2.494 179.953 177.584 -0.209 0.000 1.199 69 A CA 1.611 53.502 52.037 -0.244 0.000 0.621 69 A CB -1.110 17.611 19.000 -0.465 0.000 0.835 69 A HN 0.318 nan 8.150 nan 0.000 0.445 70 I N -0.622 119.812 120.570 -0.226 0.000 2.394 70 I HA -0.176 3.993 4.170 -0.002 0.000 0.251 70 I C 2.109 178.162 176.117 -0.107 0.000 1.136 70 I CA 1.034 62.232 61.300 -0.170 0.000 1.425 70 I CB -0.050 37.855 38.000 -0.158 0.000 1.079 70 I HN 0.340 nan 8.210 nan 0.000 0.425 71 L N 0.206 121.378 121.223 -0.084 0.000 2.217 71 L HA -0.154 4.185 4.340 -0.002 0.000 0.211 71 L C 2.705 179.543 176.870 -0.053 0.000 1.107 71 L CA 1.344 56.150 54.840 -0.057 0.000 0.783 71 L CB -0.484 41.553 42.059 -0.036 0.000 0.919 71 L HN 0.374 nan 8.230 nan 0.000 0.442 72 S N -0.603 115.060 115.700 -0.061 0.000 2.387 72 S HA -0.136 4.333 4.470 -0.002 0.000 0.226 72 S C 1.901 176.477 174.600 -0.040 0.000 1.026 72 S CA 0.496 58.665 58.200 -0.052 0.000 0.972 72 S CB -0.157 63.008 63.200 -0.058 0.000 0.814 72 S HN 0.350 nan 8.310 nan 0.000 0.477 73 K N 0.718 121.091 120.400 -0.044 0.000 2.025 73 K HA 0.070 4.389 4.320 -0.002 0.000 0.207 73 K C 2.054 178.669 176.600 0.023 0.000 1.049 73 K CA 1.159 57.448 56.287 0.004 0.000 0.933 73 K CB -0.506 31.963 32.500 -0.051 0.000 0.714 73 K HN 0.286 nan 8.250 nan 0.000 0.438 74 L N 1.878 123.088 121.223 -0.023 0.000 2.265 74 L HA -0.145 4.194 4.340 -0.002 0.000 0.215 74 L C 1.551 178.407 176.870 -0.023 0.000 1.117 74 L CA 1.666 56.493 54.840 -0.022 0.000 0.782 74 L CB -0.594 41.438 42.059 -0.044 0.000 0.914 74 L HN 0.119 nan 8.230 nan 0.000 0.441 75 N N -0.567 118.113 118.700 -0.034 0.000 2.336 75 N HA 0.031 4.770 4.740 -0.002 0.000 0.177 75 N C 1.664 177.128 175.510 -0.077 0.000 1.018 75 N CA 1.171 54.193 53.050 -0.048 0.000 0.878 75 N CB 0.010 38.469 38.487 -0.046 0.000 0.997 75 N HN 0.384 nan 8.380 nan 0.000 0.433 76 A N -1.238 121.524 122.820 -0.097 0.000 2.123 76 A HA 0.056 4.375 4.320 -0.002 0.000 0.214 76 A C -0.052 177.252 177.584 -0.467 0.000 1.152 76 A CA 0.634 52.528 52.037 -0.238 0.000 0.728 76 A CB -0.144 18.724 19.000 -0.220 0.000 0.814 76 A HN 0.387 nan 8.150 nan 0.000 0.464 77 H N -1.175 117.863 119.070 -0.053 0.000 2.490 77 H HA 0.190 4.745 4.556 -0.002 0.000 0.230 77 H C -2.362 172.934 175.328 -0.055 0.000 1.417 77 H CA -1.303 54.713 56.048 -0.053 0.000 1.449 77 H CB 0.712 30.437 29.762 -0.062 0.000 1.649 77 H HN 0.209 nan 8.280 nan 0.000 0.519 78 P HA -0.148 nan 4.420 nan 0.000 0.228 78 P C 1.001 178.303 177.300 0.003 0.000 1.151 78 P CA 0.900 63.999 63.100 -0.001 0.000 0.770 78 P CB 0.493 32.181 31.700 -0.020 0.000 0.786 82 D N 2.983 123.361 120.400 -0.037 0.000 2.382 82 D HA 0.423 5.062 4.640 -0.002 0.000 0.245 82 D C 1.127 177.405 176.300 -0.037 0.000 1.120 82 D CA 0.754 54.735 54.000 -0.032 0.000 0.890 82 D CB 2.214 42.998 40.800 -0.027 0.000 1.201 82 D HN 0.734 nan 8.370 nan 0.000 0.433 83 A N 2.690 125.488 122.820 -0.037 0.000 2.139 83 A HA -0.192 4.128 4.320 -0.002 0.000 0.221 83 A C 1.997 179.554 177.584 -0.044 0.000 1.159 83 A CA 2.068 54.079 52.037 -0.043 0.000 0.662 83 A CB -0.519 18.458 19.000 -0.040 0.000 0.796 83 A HN 0.583 nan 8.150 nan 0.000 0.463 84 S N -0.674 115.005 115.700 -0.035 0.000 2.489 84 S HA 0.154 4.623 4.470 -0.002 0.000 0.228 84 S C 0.654 175.236 174.600 -0.031 0.000 0.995 84 S CA 0.003 58.185 58.200 -0.031 0.000 0.934 84 S CB -0.492 62.694 63.200 -0.023 0.000 0.771 84 S HN 0.428 nan 8.310 nan 0.000 0.522 85 I N 4.577 125.126 120.570 -0.034 0.000 2.347 85 I HA 0.234 4.404 4.170 -0.002 0.000 0.294 85 I C -2.187 173.901 176.117 -0.048 0.000 1.090 85 I CA -2.265 59.018 61.300 -0.028 0.000 1.314 85 I CB 0.508 38.492 38.000 -0.027 0.000 1.423 85 I HN 0.103 nan 8.210 nan 0.000 0.503 86 P HA 0.101 nan 4.420 nan 0.000 0.269 86 P C -0.856 176.325 177.300 -0.199 0.000 1.209 86 P CA -0.331 62.678 63.100 -0.151 0.000 0.776 86 P CB 1.259 32.899 31.700 -0.099 0.000 0.876 87 L N 3.161 124.150 121.223 -0.390 0.000 2.365 87 L HA 0.603 4.942 4.340 -0.002 0.000 0.273 87 L C -1.088 175.466 176.870 -0.526 0.000 1.000 87 L CA -0.482 54.189 54.840 -0.281 0.000 0.819 87 L CB 0.953 42.915 42.059 -0.162 0.000 1.284 87 L HN 0.191 nan 8.230 nan 0.000 0.418 88 F N 3.234 123.107 119.950 -0.129 0.000 2.611 88 F HA 0.773 5.299 4.527 -0.002 0.000 0.324 88 F C 0.052 175.930 175.800 0.130 0.000 1.061 88 F CA -0.663 57.321 58.000 -0.027 0.000 0.954 88 F CB 1.750 40.646 39.000 -0.173 0.000 1.301 88 F HN 0.493 nan 8.300 nan 0.000 0.482 89 R N 0.469 121.204 120.500 0.393 0.000 2.831 89 R HA 0.737 5.076 4.340 -0.002 0.000 0.266 89 R C -2.183 174.256 176.300 0.231 0.000 1.051 89 R CA -1.001 55.283 56.100 0.307 0.000 0.943 89 R CB 1.336 31.758 30.300 0.202 0.000 1.228 89 R HN 0.648 nan 8.270 nan 0.000 0.467 90 L N 1.663 122.988 121.223 0.171 0.000 2.260 90 L HA 0.367 4.706 4.340 -0.002 0.000 0.289 90 L C -0.262 176.590 176.870 -0.030 0.000 1.057 90 L CA -0.325 54.529 54.840 0.023 0.000 0.811 90 L CB 1.355 43.490 42.059 0.127 0.000 1.184 90 L HN 0.594 nan 8.230 nan 0.000 0.429 91 E N 3.494 123.598 120.200 -0.160 0.000 2.081 91 E HA 0.130 4.479 4.350 -0.002 0.000 0.276 91 E C -0.297 176.267 176.600 -0.059 0.000 0.950 91 E CA -0.314 56.039 56.400 -0.078 0.000 0.776 91 E CB 1.282 30.931 29.700 -0.085 0.000 1.094 91 E HN 0.597 nan 8.360 nan 0.000 0.402 92 D N 1.985 122.379 120.400 -0.009 0.000 4.566 92 D HA -0.326 4.313 4.640 -0.002 0.000 0.168 92 D C 0.236 176.544 176.300 0.013 0.000 0.658 92 D CA 3.403 57.405 54.000 0.003 0.000 1.285 92 D CB -1.184 39.614 40.800 -0.003 0.000 0.770 92 D HN 0.778 nan 8.370 nan 0.000 0.517 93 T N -1.676 112.884 114.554 0.010 0.000 3.946 93 T HA 0.266 4.615 4.350 -0.002 0.000 0.356 93 T C 1.435 176.154 174.700 0.032 0.000 0.758 93 T CA 1.897 64.016 62.100 0.032 0.000 1.911 93 T CB -2.435 66.468 68.868 0.059 0.000 1.835 93 T HN 2.181 nan 8.240 nan 0.000 0.807 97 L N 1.833 123.071 121.223 0.024 0.000 2.083 97 L HA 0.287 4.626 4.340 -0.002 0.000 0.209 97 L C 1.551 178.448 176.870 0.045 0.000 1.083 97 L CA 1.707 56.566 54.840 0.032 0.000 0.752 97 L CB -0.792 41.283 42.059 0.026 0.000 0.899 97 L HN 0.439 nan 8.230 nan 0.000 0.433 101 E N 0.901 121.149 120.200 0.079 0.000 2.038 101 E HA -0.219 4.130 4.350 -0.002 0.000 0.195 101 E C 1.441 178.073 176.600 0.053 0.000 1.000 101 E CA 1.732 58.167 56.400 0.059 0.000 0.803 101 E CB -0.100 29.630 29.700 0.050 0.000 0.750 101 E HN 0.267 nan 8.360 nan 0.000 0.448 102 Y N 0.664 120.941 120.300 -0.040 0.000 2.097 102 Y HA -0.298 4.252 4.550 -0.001 0.000 0.282 102 Y C 2.328 178.163 175.900 -0.109 0.000 1.152 102 Y CA 1.470 59.527 58.100 -0.072 0.000 1.136 102 Y CB -0.106 38.321 38.460 -0.055 0.000 0.975 102 Y HN 0.059 nan 8.280 nan 0.000 0.498 103 A N -0.935 121.994 122.820 0.181 0.000 1.873 103 A HA -0.153 4.166 4.320 -0.002 0.000 0.215 103 A C 2.267 179.832 177.584 -0.030 0.000 1.186 103 A CA 1.830 53.906 52.037 0.065 0.000 0.616 103 A CB -1.274 17.755 19.000 0.047 0.000 0.823 103 A HN 0.311 nan 8.150 nan 0.000 0.442 104 V N -0.333 119.570 119.914 -0.018 0.000 2.295 104 V HA -0.227 3.892 4.120 -0.002 0.000 0.246 104 V C 2.824 178.819 176.094 -0.165 0.000 1.049 104 V CA 2.339 64.587 62.300 -0.086 0.000 1.024 104 V CB -0.834 30.985 31.823 -0.005 0.000 0.648 104 V HN 0.666 nan 8.190 nan 0.000 0.447 105 S N -0.701 114.923 115.700 -0.127 0.000 2.351 105 S HA -0.335 4.134 4.470 -0.002 0.000 0.220 105 S C 2.082 176.551 174.600 -0.219 0.000 1.035 105 S CA 2.417 60.523 58.200 -0.157 0.000 1.031 105 S CB -0.263 62.835 63.200 -0.170 0.000 0.928 105 S HN 0.600 nan 8.310 nan 0.000 0.433 106 Q N 0.388 120.003 119.800 -0.308 0.000 2.123 106 Q HA 0.060 4.399 4.340 -0.002 0.000 0.199 106 Q C 1.967 177.623 176.000 -0.573 0.000 0.966 106 Q CA 1.512 56.980 55.803 -0.559 0.000 0.845 106 Q CB -0.470 27.865 28.738 -0.671 0.000 0.907 106 Q HN 0.443 nan 8.270 nan 0.000 0.439 107 V N 0.324 120.045 119.914 -0.321 0.000 2.490 107 V HA -0.229 3.890 4.120 -0.002 0.000 0.250 107 V C 2.125 178.115 176.094 -0.173 0.000 1.061 107 V CA 1.438 63.624 62.300 -0.190 0.000 1.064 107 V CB -0.459 31.209 31.823 -0.258 0.000 0.670 107 V HN 0.368 nan 8.190 nan 0.000 0.461 108 L N -0.837 120.263 121.223 -0.205 0.000 2.072 108 L HA -0.156 4.183 4.340 -0.002 0.000 0.205 108 L C 2.533 179.300 176.870 -0.172 0.000 1.079 108 L CA 1.805 56.557 54.840 -0.147 0.000 0.752 108 L CB -0.726 41.178 42.059 -0.260 0.000 0.906 108 L HN 0.424 nan 8.230 nan 0.000 0.436 109 H N -0.668 118.227 119.070 -0.291 0.000 2.319 109 H HA -0.246 4.309 4.556 -0.002 0.000 0.299 109 H C 2.019 177.208 175.328 -0.232 0.000 1.092 109 H CA 2.288 58.165 56.048 -0.284 0.000 1.302 109 H CB 0.043 29.655 29.762 -0.251 0.000 1.373 109 H HN 0.238 nan 8.280 nan 0.000 0.497 110 W N -0.292 120.996 121.300 -0.019 0.000 2.418 110 W HA -0.130 4.529 4.660 -0.002 0.000 0.292 110 W C 2.269 178.732 176.519 -0.094 0.000 1.213 110 W CA 0.583 57.866 57.345 -0.103 0.000 1.283 110 W CB -1.377 27.785 29.460 -0.496 0.000 1.119 110 W HN 0.250 nan 8.180 nan 0.000 0.542 111 F N 1.825 121.641 119.950 -0.223 0.000 2.216 111 F HA -0.148 4.378 4.527 -0.002 0.000 0.300 111 F C 2.029 177.623 175.800 -0.342 0.000 1.085 111 F CA 1.560 59.145 58.000 -0.692 0.000 1.326 111 F CB -0.126 38.407 39.000 -0.779 0.000 1.027 111 F HN -0.332 nan 8.300 nan 0.000 0.497 112 R N 0.818 120.990 120.500 -0.548 0.000 2.317 112 R HA 0.168 4.507 4.340 -0.002 0.000 0.208 112 R C 0.270 176.239 176.300 -0.552 0.000 0.914 112 R CA 0.167 55.831 56.100 -0.727 0.000 1.060 112 R CB -0.481 29.190 30.300 -1.048 0.000 1.015 112 R HN 0.369 nan 8.270 nan 0.000 0.498 113 R N -0.203 120.073 120.500 -0.373 0.000 3.531 113 R HA -0.161 4.178 4.340 -0.002 0.000 0.280 113 R C 0.031 176.245 176.300 -0.143 0.000 1.130 113 R CA 0.540 56.503 56.100 -0.228 0.000 0.757 113 R CB -2.313 27.712 30.300 -0.458 0.000 1.218 113 R HN 0.080 nan 8.270 nan 0.000 0.454 114 F N 1.351 121.168 119.950 -0.221 0.000 2.365 114 F HA -0.119 4.407 4.527 -0.001 0.000 0.300 114 F C 2.485 178.193 175.800 -0.155 0.000 1.090 114 F CA 1.439 59.280 58.000 -0.265 0.000 1.408 114 F CB -0.376 38.190 39.000 -0.723 0.000 1.060 114 F HN 0.235 nan 8.300 nan 0.000 0.534 115 D N -0.273 120.211 120.400 0.140 0.000 2.117 115 D HA -0.177 4.462 4.640 -0.002 0.000 0.198 115 D C 1.396 177.799 176.300 0.172 0.000 0.982 115 D CA 1.353 55.538 54.000 0.309 0.000 0.828 115 D CB -0.722 40.387 40.800 0.514 0.000 0.967 115 D HN 0.152 nan 8.370 nan 0.000 0.464 116 D N -0.108 120.319 120.400 0.045 0.000 2.123 116 D HA -0.123 4.516 4.640 -0.002 0.000 0.200 116 D C 1.986 178.252 176.300 -0.057 0.000 0.976 116 D CA 0.770 54.727 54.000 -0.071 0.000 0.831 116 D CB -0.574 40.074 40.800 -0.254 0.000 0.974 116 D HN 0.266 nan 8.370 nan 0.000 0.469 117 Y N 1.149 121.470 120.300 0.035 0.000 2.333 117 Y HA -0.090 4.461 4.550 0.000 0.000 0.290 117 Y C 2.500 178.396 175.900 -0.006 0.000 1.144 117 Y CA 0.662 58.753 58.100 -0.014 0.000 1.228 117 Y CB -0.470 37.974 38.460 -0.026 0.000 0.985 117 Y HN 0.069 nan 8.280 nan 0.000 0.542 118 Q N -0.204 119.697 119.800 0.168 0.000 2.137 118 Q HA -0.067 4.272 4.340 -0.002 0.000 0.198 118 Q C 2.339 178.399 176.000 0.100 0.000 0.960 118 Q CA 0.933 56.808 55.803 0.121 0.000 0.847 118 Q CB -0.082 28.742 28.738 0.143 0.000 0.915 118 Q HN 0.399 nan 8.270 nan 0.000 0.448 119 A N 1.288 124.167 122.820 0.098 0.000 1.835 119 A HA -0.187 4.132 4.320 -0.002 0.000 0.215 119 A C 2.038 179.661 177.584 0.065 0.000 1.199 119 A CA 1.397 53.479 52.037 0.074 0.000 0.615 119 A CB -1.015 18.022 19.000 0.061 0.000 0.838 119 A HN 0.451 nan 8.150 nan 0.000 0.444 120 L N -0.552 120.712 121.223 0.067 0.000 2.189 120 L HA -0.247 4.092 4.340 -0.002 0.000 0.214 120 L C 2.648 179.562 176.870 0.074 0.000 1.097 120 L CA 1.922 56.804 54.840 0.071 0.000 0.764 120 L CB -0.418 41.694 42.059 0.090 0.000 0.900 120 L HN 0.490 nan 8.230 nan 0.000 0.436 121 K N 0.131 120.575 120.400 0.073 0.000 2.031 121 K HA -0.138 4.181 4.320 -0.002 0.000 0.205 121 K C 1.834 178.468 176.600 0.057 0.000 1.049 121 K CA 1.185 57.509 56.287 0.060 0.000 0.939 121 K CB 0.041 32.569 32.500 0.046 0.000 0.717 121 K HN 0.270 nan 8.250 nan 0.000 0.438 122 N N 1.365 120.098 118.700 0.055 0.000 2.348 122 N HA -0.150 4.589 4.740 -0.002 0.000 0.185 122 N C 1.437 176.974 175.510 0.044 0.000 1.019 122 N CA 1.106 54.185 53.050 0.048 0.000 0.880 122 N CB 0.028 38.544 38.487 0.048 0.000 0.965 122 N HN 0.411 nan 8.380 nan 0.000 0.437 123 Q N -0.507 119.322 119.800 0.048 0.000 2.302 123 Q HA 0.324 4.663 4.340 -0.002 0.000 0.202 123 Q C 0.246 176.278 176.000 0.052 0.000 0.936 123 Q CA 0.636 56.467 55.803 0.046 0.000 0.886 123 Q CB 0.414 29.179 28.738 0.046 0.000 0.986 123 Q HN 0.292 nan 8.270 nan 0.000 0.487 124 A N 0.633 123.491 122.820 0.064 0.000 3.450 124 A HA -0.113 4.206 4.320 -0.002 0.000 0.239 124 A C -0.622 177.021 177.584 0.099 0.000 1.321 124 A CA 0.014 52.097 52.037 0.076 0.000 0.824 124 A CB -1.748 17.288 19.000 0.060 0.000 1.024 124 A HN 0.225 nan 8.150 nan 0.000 0.569 125 L N 0.400 121.688 121.223 0.109 0.000 2.345 125 L HA 0.599 4.938 4.340 -0.002 0.000 0.274 125 L C -0.056 176.921 176.870 0.179 0.000 0.999 125 L CA -0.653 54.267 54.840 0.134 0.000 0.849 125 L CB 0.832 42.948 42.059 0.095 0.000 1.220 125 L HN 0.517 nan 8.230 nan 0.000 0.422 126 W N 7.218 128.537 121.300 0.031 0.000 2.546 126 W HA 0.294 4.952 4.660 -0.003 0.000 0.323 126 W C -0.740 175.805 176.519 0.043 0.000 1.272 126 W CA -0.436 56.926 57.345 0.028 0.000 1.404 126 W CB 0.608 30.072 29.460 0.007 0.000 1.411 126 W HN 0.674 nan 8.180 nan 0.000 0.480 127 K N 8.481 128.860 120.400 -0.034 0.000 2.740 127 K HA 0.275 4.594 4.320 -0.002 0.000 0.246 127 K C -2.543 174.070 176.600 0.022 0.000 1.021 127 K CA -1.317 55.000 56.287 0.050 0.000 1.021 127 K CB 1.391 33.942 32.500 0.085 0.000 1.233 127 K HN 0.067 nan 8.250 nan 0.000 0.497 128 P HA 0.058 nan 4.420 nan 0.000 0.269 128 P C -0.931 176.424 177.300 0.092 0.000 1.211 128 P CA -0.004 63.118 63.100 0.036 0.000 0.781 128 P CB 0.550 32.260 31.700 0.016 0.000 0.877 129 L N 2.224 123.515 121.223 0.114 0.000 2.422 129 L HA 0.454 4.793 4.340 -0.002 0.000 0.264 129 L C -2.143 174.665 176.870 -0.102 0.000 0.984 129 L CA -2.182 52.627 54.840 -0.050 0.000 0.819 129 L CB 1.926 43.838 42.059 -0.246 0.000 1.330 129 L HN 0.296 nan 8.230 nan 0.000 0.410 130 P HA 0.111 nan 4.420 nan 0.000 0.269 130 P C -0.804 176.323 177.300 -0.289 0.000 1.209 130 P CA -0.193 62.814 63.100 -0.154 0.000 0.776 130 P CB 0.596 32.230 31.700 -0.109 0.000 0.876 131 E N 1.069 121.134 120.200 -0.226 0.000 2.366 131 E HA 0.131 4.480 4.350 -0.002 0.000 0.266 131 E C -0.463 175.985 176.600 -0.254 0.000 1.051 131 E CA -0.196 56.018 56.400 -0.309 0.000 0.884 131 E CB 0.234 29.818 29.700 -0.192 0.000 1.006 131 E HN 0.371 nan 8.360 nan 0.000 0.417 132 Y N 0.683 120.837 120.300 -0.243 0.000 2.307 132 Y HA 0.118 4.667 4.550 -0.001 0.000 0.324 132 Y C 1.146 177.091 175.900 0.075 0.000 1.238 132 Y CA -0.793 57.280 58.100 -0.045 0.000 1.280 132 Y CB 0.983 39.458 38.460 0.026 0.000 1.248 132 Y HN 0.441 nan 8.280 nan 0.000 0.508 133 T N -1.482 113.320 114.554 0.414 0.000 2.902 133 T HA 0.390 4.739 4.350 -0.002 0.000 0.280 133 T C 1.008 176.003 174.700 0.493 0.000 0.992 133 T CA -0.751 61.563 62.100 0.356 0.000 1.015 133 T CB 1.197 70.203 68.868 0.231 0.000 1.044 133 T HN 0.689 nan 8.240 nan 0.000 0.520 134 R N -0.033 120.657 120.500 0.316 0.000 2.119 134 R HA 0.005 4.344 4.340 -0.002 0.000 0.222 134 R C 2.182 178.616 176.300 0.224 0.000 1.088 134 R CA 1.041 57.248 56.100 0.178 0.000 0.984 134 R CB -0.147 30.109 30.300 -0.073 0.000 0.884 134 R HN 0.709 nan 8.270 nan 0.000 0.447 135 E N 0.582 120.889 120.200 0.178 0.000 2.204 135 E HA -0.197 4.152 4.350 -0.002 0.000 0.195 135 E C 1.185 177.876 176.600 0.151 0.000 0.990 135 E CA 1.342 57.826 56.400 0.140 0.000 0.821 135 E CB 0.004 29.766 29.700 0.103 0.000 0.750 135 E HN 0.538 nan 8.360 nan 0.000 0.477 136 E N -0.821 119.503 120.200 0.207 0.000 2.463 136 E HA 0.008 4.357 4.350 -0.002 0.000 0.193 136 E C -0.087 176.628 176.600 0.191 0.000 1.041 136 E CA -0.151 56.346 56.400 0.163 0.000 0.879 136 E CB 0.044 29.846 29.700 0.171 0.000 0.997 136 E HN 0.140 nan 8.360 nan 0.000 0.478 137 F N 2.002 122.018 119.950 0.110 0.000 2.627 137 F HA 0.334 4.861 4.527 -0.001 0.000 0.329 137 F C -0.415 175.411 175.800 0.044 0.000 1.378 137 F CA -0.629 57.425 58.000 0.089 0.000 1.134 137 F CB 0.811 39.965 39.000 0.255 0.000 1.229 137 F HN -0.166 nan 8.300 nan 0.000 0.537 138 S N 0.670 116.362 115.700 -0.013 0.000 2.572 138 S HA 0.355 4.824 4.470 -0.002 0.000 0.279 138 S C -0.139 174.371 174.600 -0.150 0.000 1.341 138 S CA -0.373 57.806 58.200 -0.035 0.000 1.043 138 S CB 1.423 64.571 63.200 -0.087 0.000 0.887 138 S HN 0.083 nan 8.310 nan 0.000 0.516 139 V N 2.428 122.292 119.914 -0.082 0.000 2.384 139 V HA 0.582 4.701 4.120 -0.002 0.000 0.287 139 V C 0.647 176.682 176.094 -0.098 0.000 1.020 139 V CA -0.559 61.674 62.300 -0.111 0.000 0.850 139 V CB 1.349 33.129 31.823 -0.072 0.000 0.987 139 V HN 0.959 nan 8.190 nan 0.000 0.436 140 G N 5.501 114.186 108.800 -0.192 0.000 2.370 140 G HA2 0.717 4.676 3.960 -0.002 0.000 0.317 140 G HA3 0.717 4.676 3.960 -0.002 0.000 0.317 140 G C -0.654 174.347 174.900 0.168 0.000 1.162 140 G CA -0.319 44.633 45.100 -0.247 0.000 0.922 140 G HN 0.577 nan 8.290 nan 0.000 0.454 144 A N 1.473 124.298 122.820 0.008 0.000 3.264 144 A HA 0.768 5.087 4.320 -0.002 0.000 0.299 144 A C 1.165 178.926 177.584 0.294 0.000 1.272 144 A CA 0.486 52.650 52.037 0.213 0.000 1.030 144 A CB -0.132 18.868 19.000 0.001 0.000 1.102 144 A HN 1.226 nan 8.150 nan 0.000 0.615 145 G N -0.710 108.195 108.800 0.174 0.000 2.882 145 G HA2 0.359 4.318 3.960 -0.002 0.000 0.164 145 G HA3 0.359 4.318 3.960 -0.002 0.000 0.164 145 G C 1.087 176.063 174.900 0.127 0.000 1.429 145 G CA 0.392 45.580 45.100 0.147 0.000 1.059 145 G HN 0.154 nan 8.290 nan 0.000 0.581 146 V N 0.261 120.223 119.914 0.079 0.000 2.287 146 V HA -0.137 3.982 4.120 -0.002 0.000 0.248 146 V C 2.881 178.984 176.094 0.014 0.000 1.053 146 V CA 1.715 64.038 62.300 0.038 0.000 1.027 146 V CB -0.660 31.184 31.823 0.035 0.000 0.646 146 V HN 0.419 nan 8.190 nan 0.000 0.447 147 L N -0.178 121.062 121.223 0.028 0.000 2.162 147 L HA 0.077 4.416 4.340 -0.002 0.000 0.205 147 L C 2.647 179.531 176.870 0.023 0.000 1.086 147 L CA 1.334 56.184 54.840 0.017 0.000 0.778 147 L CB -1.113 40.957 42.059 0.018 0.000 0.928 147 L HN 0.448 nan 8.230 nan 0.000 0.446 148 G N 0.002 108.839 108.800 0.061 0.000 2.422 148 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.218 148 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.218 148 G C 1.774 176.726 174.900 0.087 0.000 1.146 148 G CA 0.845 46.014 45.100 0.115 0.000 0.769 148 G HN 0.437 nan 8.290 nan 0.000 0.547 149 A N 0.607 123.407 122.820 -0.034 0.000 1.898 149 A HA 0.043 4.362 4.320 -0.002 0.000 0.216 149 A C 2.373 179.774 177.584 -0.306 0.000 1.181 149 A CA 1.741 53.501 52.037 -0.463 0.000 0.620 149 A CB -0.239 18.416 19.000 -0.575 0.000 0.819 149 A HN 0.212 nan 8.150 nan 0.000 0.442 150 K N -0.234 120.080 120.400 -0.144 0.000 2.057 150 K HA -0.039 4.280 4.320 -0.002 0.000 0.206 150 K C 2.022 178.602 176.600 -0.034 0.000 1.050 150 K CA 1.288 57.523 56.287 -0.086 0.000 0.935 150 K CB -0.676 31.799 32.500 -0.040 0.000 0.715 150 K HN 0.360 nan 8.250 nan 0.000 0.439 151 V N 1.486 121.398 119.914 -0.003 0.000 2.270 151 V HA -0.199 3.920 4.120 -0.002 0.000 0.245 151 V C 2.480 178.613 176.094 0.065 0.000 1.043 151 V CA 1.886 64.210 62.300 0.039 0.000 1.014 151 V CB -0.772 31.081 31.823 0.049 0.000 0.645 151 V HN 0.268 nan 8.190 nan 0.000 0.447 152 A N -0.584 122.280 122.820 0.074 0.000 1.940 152 A HA -0.286 4.033 4.320 -0.002 0.000 0.219 152 A C 2.313 179.950 177.584 0.088 0.000 1.176 152 A CA 2.030 54.145 52.037 0.129 0.000 0.631 152 A CB -0.523 18.622 19.000 0.242 0.000 0.814 152 A HN 0.566 nan 8.150 nan 0.000 0.446 153 E N -0.019 120.177 120.200 -0.006 0.000 2.150 153 E HA -0.113 4.236 4.350 -0.002 0.000 0.193 153 E C 1.968 178.599 176.600 0.052 0.000 0.985 153 E CA 1.264 57.656 56.400 -0.013 0.000 0.814 153 E CB -0.050 29.590 29.700 -0.101 0.000 0.752 153 E HN 0.557 nan 8.360 nan 0.000 0.466 154 S N 0.398 116.150 115.700 0.085 0.000 2.414 154 S HA 0.025 4.494 4.470 -0.002 0.000 0.227 154 S C 1.981 176.756 174.600 0.292 0.000 1.022 154 S CA 0.332 58.627 58.200 0.158 0.000 0.958 154 S CB 0.042 63.330 63.200 0.147 0.000 0.797 154 S HN 0.245 nan 8.310 nan 0.000 0.493 155 L N 1.281 122.660 121.223 0.260 0.000 2.179 155 L HA -0.022 4.317 4.340 -0.002 0.000 0.208 155 L C 2.732 179.831 176.870 0.383 0.000 1.096 155 L CA 0.877 55.932 54.840 0.360 0.000 0.779 155 L CB -0.442 41.754 42.059 0.228 0.000 0.922 155 L HN 0.358 nan 8.230 nan 0.000 0.443 156 Q N 0.674 120.617 119.800 0.239 0.000 2.096 156 Q HA -0.245 4.094 4.340 -0.002 0.000 0.204 156 Q C 2.240 178.308 176.000 0.114 0.000 0.982 156 Q CA 1.843 57.751 55.803 0.175 0.000 0.850 156 Q CB -0.073 28.740 28.738 0.125 0.000 0.901 156 Q HN 0.507 nan 8.270 nan 0.000 0.422 157 A N -0.300 122.564 122.820 0.074 0.000 2.024 157 A HA -0.173 4.146 4.320 -0.002 0.000 0.220 157 A C 1.163 178.615 177.584 -0.220 0.000 1.164 157 A CA 1.130 53.114 52.037 -0.089 0.000 0.643 157 A CB -0.887 18.026 19.000 -0.145 0.000 0.806 157 A HN 0.655 nan 8.150 nan 0.000 0.451 158 W N -1.297 120.000 121.300 -0.005 0.000 3.290 158 W HA 0.386 5.044 4.660 -0.003 0.000 0.287 158 W C 1.588 177.917 176.519 -0.317 0.000 1.288 158 W CA 0.713 57.990 57.345 -0.112 0.000 1.725 158 W CB 0.118 29.565 29.460 -0.021 0.000 1.103 158 W HN 0.536 nan 8.180 nan 0.000 0.670 159 G N -0.565 108.211 108.800 -0.039 0.000 2.159 159 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.256 159 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.256 159 G C -0.087 174.716 174.900 -0.160 0.000 0.977 159 G CA -0.559 44.468 45.100 -0.122 0.000 0.652 159 G HN 0.084 nan 8.290 nan 0.000 0.531 160 F N 1.673 121.649 119.950 0.043 0.000 2.412 160 F HA 0.493 5.019 4.527 -0.002 0.000 0.348 160 F C -1.304 174.526 175.800 0.050 0.000 1.102 160 F CA -2.267 55.742 58.000 0.016 0.000 1.196 160 F CB 0.763 39.772 39.000 0.014 0.000 1.144 160 F HN -0.125 nan 8.300 nan 0.000 0.541 161 P HA 0.236 nan 4.420 nan 0.000 0.269 161 P C -0.929 176.468 177.300 0.161 0.000 1.209 161 P CA -0.018 63.179 63.100 0.162 0.000 0.776 161 P CB 0.615 32.387 31.700 0.120 0.000 0.876 162 L N 3.014 124.332 121.223 0.157 0.000 2.401 162 L HA 0.643 4.982 4.340 -0.002 0.000 0.266 162 L C 0.404 177.389 176.870 0.192 0.000 0.991 162 L CA -0.710 54.230 54.840 0.167 0.000 0.818 162 L CB 2.159 44.344 42.059 0.210 0.000 1.321 162 L HN 0.435 nan 8.230 nan 0.000 0.413 163 R N 1.562 122.180 120.500 0.197 0.000 2.808 163 R HA 0.915 5.254 4.340 -0.002 0.000 0.272 163 R C -1.288 175.312 176.300 0.499 0.000 0.995 163 R CA -0.829 55.468 56.100 0.328 0.000 0.917 163 R CB 1.836 32.267 30.300 0.218 0.000 1.217 163 R HN 0.691 nan 8.270 nan 0.000 0.471 164 C N -1.662 117.966 119.300 0.547 0.000 2.994 164 C HA 0.803 5.262 4.460 -0.002 0.000 0.305 164 C C -1.434 173.553 174.990 -0.005 0.000 1.251 164 C CA -0.931 58.289 59.018 0.337 0.000 1.478 164 C CB 1.053 28.874 27.740 0.134 0.000 1.922 164 C HN 1.000 nan 8.230 nan 0.000 0.472 165 W N 2.616 123.539 121.300 -0.629 0.000 2.656 165 W HA 0.741 5.400 4.660 -0.002 0.000 0.327 165 W C -0.207 176.081 176.519 -0.384 0.000 1.041 165 W CA 0.287 57.194 57.345 -0.730 0.000 1.229 165 W CB 2.096 30.737 29.460 -1.365 0.000 1.397 165 W HN 1.274 nan 8.180 nan 0.000 0.479 166 S N 3.850 119.038 115.700 -0.854 0.000 2.672 166 S HA 0.499 4.968 4.470 -0.002 0.000 0.271 166 S C 0.178 174.323 174.600 -0.757 0.000 1.171 166 S CA -1.045 56.698 58.200 -0.762 0.000 0.817 166 S CB 2.140 65.099 63.200 -0.402 0.000 1.150 166 S HN 0.594 nan 8.310 nan 0.000 0.478 167 R N 0.507 120.707 120.500 -0.500 0.000 2.240 167 R HA 0.197 4.536 4.340 -0.002 0.000 0.203 167 R C 0.277 176.453 176.300 -0.207 0.000 1.011 167 R CA 0.904 56.807 56.100 -0.328 0.000 1.007 167 R CB 0.023 30.211 30.300 -0.187 0.000 0.911 167 R HN 0.796 nan 8.270 nan 0.000 0.468 168 S N 0.087 115.669 115.700 -0.196 0.000 2.526 168 S HA 0.460 4.929 4.470 -0.002 0.000 0.293 168 S C -0.576 173.919 174.600 -0.174 0.000 1.092 168 S CA -1.167 56.948 58.200 -0.142 0.000 0.980 168 S CB 2.698 65.844 63.200 -0.089 0.000 1.048 168 S HN -0.026 nan 8.310 nan 0.000 0.483 169 R N 1.710 122.122 120.500 -0.148 0.000 2.522 169 R HA 0.295 4.634 4.340 -0.002 0.000 0.284 169 R C -0.540 175.636 176.300 -0.208 0.000 1.032 169 R CA 0.439 56.438 56.100 -0.169 0.000 1.049 169 R CB 0.205 30.430 30.300 -0.124 0.000 0.956 169 R HN 0.554 nan 8.270 nan 0.000 0.422 170 K N 2.226 122.430 120.400 -0.325 0.000 2.207 170 K HA 0.274 4.593 4.320 -0.002 0.000 0.255 170 K C -0.672 175.681 176.600 -0.411 0.000 0.941 170 K CA -0.501 55.483 56.287 -0.505 0.000 0.825 170 K CB 2.117 33.961 32.500 -1.094 0.000 1.119 170 K HN 0.474 nan 8.250 nan 0.000 0.430 171 S N 2.948 118.484 115.700 -0.274 0.000 2.080 171 S HA 0.313 4.782 4.470 -0.002 0.000 0.162 171 S C -1.333 173.342 174.600 0.125 0.000 1.618 171 S CA -0.776 57.379 58.200 -0.074 0.000 1.200 171 S CB -0.019 63.178 63.200 -0.006 0.000 1.135 171 S HN 0.339 nan 8.310 nan 0.000 0.455 172 W N 3.920 125.239 121.300 0.032 0.000 2.433 172 W HA 0.411 5.071 4.660 -0.002 0.000 0.315 172 W C -2.573 173.970 176.519 0.040 0.000 1.087 172 W CA -3.476 53.891 57.345 0.037 0.000 1.205 172 W CB -0.138 29.350 29.460 0.046 0.000 1.288 172 W HN 0.290 nan 8.180 nan 0.000 0.504 173 P HA 0.153 nan 4.420 nan 0.000 0.271 173 P C 0.874 178.269 177.300 0.158 0.000 1.220 173 P CA 0.720 63.912 63.100 0.154 0.000 0.768 173 P CB 0.836 32.600 31.700 0.106 0.000 0.848 174 G N 1.175 110.054 108.800 0.131 0.000 2.159 174 G HA2 -0.162 3.797 3.960 -0.002 0.000 0.256 174 G HA3 -0.162 3.797 3.960 -0.002 0.000 0.256 174 G C -0.185 174.817 174.900 0.170 0.000 0.977 174 G CA 0.032 45.209 45.100 0.129 0.000 0.652 174 G HN 0.587 nan 8.290 nan 0.000 0.531 175 V N -0.385 119.650 119.914 0.202 0.000 2.789 175 V HA 0.712 4.831 4.120 -0.002 0.000 0.311 175 V C -0.428 175.761 176.094 0.158 0.000 1.073 175 V CA -0.976 61.463 62.300 0.231 0.000 0.921 175 V CB 2.081 34.132 31.823 0.380 0.000 1.009 175 V HN 0.282 nan 8.190 nan 0.000 0.426 176 E N 1.844 122.152 120.200 0.180 0.000 2.133 176 E HA 0.469 4.818 4.350 -0.002 0.000 0.274 176 E C -0.529 176.189 176.600 0.197 0.000 0.930 176 E CA 0.064 56.555 56.400 0.151 0.000 0.770 176 E CB 1.705 31.532 29.700 0.212 0.000 1.104 176 E HN 0.662 nan 8.360 nan 0.000 0.403 177 S N 4.509 120.216 115.700 0.011 0.000 2.452 177 S HA 0.334 4.803 4.470 -0.002 0.000 0.284 177 S C -1.125 173.464 174.600 -0.019 0.000 1.171 177 S CA -0.387 57.802 58.200 -0.018 0.000 1.064 177 S CB -0.014 63.057 63.200 -0.214 0.000 0.967 177 S HN 0.451 nan 8.310 nan 0.000 0.484 178 Y N 3.320 123.643 120.300 0.038 0.000 2.323 178 Y HA 0.544 5.093 4.550 -0.002 0.000 0.331 178 Y C 0.120 176.056 175.900 0.059 0.000 1.092 178 Y CA -0.857 57.317 58.100 0.124 0.000 1.150 178 Y CB 1.451 40.078 38.460 0.278 0.000 1.200 178 Y HN 0.300 nan 8.280 nan 0.000 0.472 179 V N 2.921 122.923 119.914 0.147 0.000 2.531 179 V HA 0.789 4.908 4.120 -0.002 0.000 0.301 179 V C 0.304 176.444 176.094 0.076 0.000 1.034 179 V CA -0.626 61.646 62.300 -0.046 0.000 0.865 179 V CB 0.963 32.731 31.823 -0.091 0.000 0.995 179 V HN 1.083 nan 8.190 nan 0.000 0.424 180 G N 4.623 113.382 108.800 -0.069 0.000 2.877 180 G HA2 -0.182 3.777 3.960 -0.002 0.000 0.279 180 G HA3 -0.182 3.777 3.960 -0.002 0.000 0.279 180 G C 0.409 175.618 174.900 0.516 0.000 1.431 180 G CA -0.048 45.126 45.100 0.123 0.000 0.883 180 G HN 0.630 nan 8.290 nan 0.000 0.547 181 R N 0.442 121.156 120.500 0.358 0.000 2.237 181 R HA -0.042 4.297 4.340 -0.002 0.000 0.219 181 R C 2.379 178.773 176.300 0.155 0.000 1.080 181 R CA 1.970 58.236 56.100 0.277 0.000 0.995 181 R CB -0.356 30.047 30.300 0.172 0.000 0.875 181 R HN 0.727 nan 8.270 nan 0.000 0.462 182 E N 0.687 120.975 120.200 0.148 0.000 2.072 182 E HA -0.129 4.220 4.350 -0.002 0.000 0.191 182 E C 1.391 178.059 176.600 0.114 0.000 0.985 182 E CA 1.094 57.552 56.400 0.098 0.000 0.801 182 E CB -0.083 29.662 29.700 0.074 0.000 0.750 182 E HN 0.451 nan 8.360 nan 0.000 0.452 183 E N 0.152 120.465 120.200 0.188 0.000 2.474 183 E HA 0.017 4.366 4.350 -0.002 0.000 0.194 183 E C 1.565 178.289 176.600 0.206 0.000 1.041 183 E CA -0.162 56.381 56.400 0.238 0.000 0.874 183 E CB 0.079 29.956 29.700 0.294 0.000 0.914 183 E HN 0.069 nan 8.360 nan 0.000 0.498 184 L N 1.951 123.186 121.223 0.021 0.000 2.043 184 L HA -0.239 4.100 4.340 -0.002 0.000 0.212 184 L C 2.375 179.138 176.870 -0.178 0.000 1.075 184 L CA 1.912 56.526 54.840 -0.376 0.000 0.752 184 L CB -0.363 41.382 42.059 -0.524 0.000 0.891 184 L HN -0.012 nan 8.230 nan 0.000 0.432 185 R N -0.832 119.623 120.500 -0.076 0.000 2.081 185 R HA -0.153 4.186 4.340 -0.002 0.000 0.235 185 R C 2.151 178.438 176.300 -0.021 0.000 1.131 185 R CA 1.388 57.454 56.100 -0.057 0.000 0.960 185 R CB -0.374 29.907 30.300 -0.031 0.000 0.856 185 R HN 0.507 nan 8.270 nan 0.000 0.436 186 A N 0.715 123.583 122.820 0.080 0.000 1.858 186 A HA -0.211 4.108 4.320 -0.002 0.000 0.216 186 A C 2.010 179.618 177.584 0.040 0.000 1.190 186 A CA 1.427 53.566 52.037 0.171 0.000 0.617 186 A CB -0.948 18.271 19.000 0.364 0.000 0.827 186 A HN 0.530 nan 8.150 nan 0.000 0.443 187 F N 0.667 120.437 119.950 -0.300 0.000 2.091 187 F HA -0.205 4.321 4.527 -0.002 0.000 0.299 187 F C 1.869 177.347 175.800 -0.538 0.000 1.103 187 F CA 2.042 59.473 58.000 -0.947 0.000 1.228 187 F CB -0.322 38.254 39.000 -0.707 0.000 0.984 187 F HN 0.145 nan 8.300 nan 0.000 0.477 188 L N -0.071 120.960 121.223 -0.320 0.000 2.156 188 L HA -0.206 4.133 4.340 -0.002 0.000 0.208 188 L C 2.404 179.088 176.870 -0.310 0.000 1.095 188 L CA 1.140 55.769 54.840 -0.352 0.000 0.770 188 L CB -1.148 40.778 42.059 -0.222 0.000 0.914 188 L HN 0.289 nan 8.230 nan 0.000 0.439 189 N N 0.494 119.062 118.700 -0.220 0.000 2.090 189 N HA -0.248 4.491 4.740 -0.002 0.000 0.196 189 N C 0.776 176.180 175.510 -0.177 0.000 1.017 189 N CA 1.720 54.679 53.050 -0.152 0.000 0.890 189 N CB 0.017 38.459 38.487 -0.076 0.000 1.080 189 N HN 0.295 nan 8.380 nan 0.000 0.576 190 Q N 0.744 120.434 119.800 -0.184 0.000 2.823 190 Q HA 0.201 4.540 4.340 -0.002 0.000 0.370 190 Q C -0.843 175.001 176.000 -0.259 0.000 1.110 190 Q CA 0.122 55.822 55.803 -0.173 0.000 0.990 190 Q CB 0.503 29.186 28.738 -0.092 0.000 1.383 190 Q HN 0.212 nan 8.270 nan 0.000 0.430 191 T N 0.360 114.704 114.554 -0.350 0.000 2.772 191 T HA 0.289 4.638 4.350 -0.002 0.000 0.288 191 T C 0.964 175.450 174.700 -0.355 0.000 0.994 191 T CA -0.421 61.425 62.100 -0.423 0.000 0.951 191 T CB 1.758 70.248 68.868 -0.631 0.000 0.933 191 T HN 0.157 nan 8.240 nan 0.000 0.447 192 R N 3.077 123.360 120.500 -0.361 0.000 2.090 192 R HA 0.206 4.545 4.340 -0.002 0.000 0.219 192 R C 0.220 176.291 176.300 -0.381 0.000 1.100 192 R CA 0.802 56.645 56.100 -0.429 0.000 0.991 192 R CB 0.155 30.070 30.300 -0.643 0.000 0.893 192 R HN 0.474 nan 8.270 nan 0.000 0.443 193 V N 2.453 122.150 119.914 -0.361 0.000 2.350 193 V HA 0.319 4.438 4.120 -0.002 0.000 0.285 193 V C -0.967 175.038 176.094 -0.149 0.000 1.014 193 V CA -1.014 61.161 62.300 -0.208 0.000 0.831 193 V CB 1.302 33.035 31.823 -0.151 0.000 1.000 193 V HN 0.098 nan 8.190 nan 0.000 0.433 194 L N 7.529 128.679 121.223 -0.122 0.000 2.283 194 L HA 0.541 4.880 4.340 -0.002 0.000 0.287 194 L C -0.346 176.522 176.870 -0.004 0.000 1.073 194 L CA 0.523 55.309 54.840 -0.090 0.000 0.822 194 L CB 0.340 42.328 42.059 -0.117 0.000 1.186 194 L HN 0.502 nan 8.230 nan 0.000 0.436 195 I N 4.889 125.478 120.570 0.032 0.000 2.362 195 I HA 0.301 4.470 4.170 -0.002 0.000 0.289 195 I C -0.274 175.861 176.117 0.029 0.000 0.994 195 I CA -0.654 60.671 61.300 0.042 0.000 1.158 195 I CB 1.440 39.471 38.000 0.053 0.000 1.315 195 I HN 0.572 nan 8.210 nan 0.000 0.451 196 N N 7.496 126.181 118.700 -0.024 0.000 2.422 196 N HA 0.433 5.172 4.740 -0.002 0.000 0.266 196 N C -0.669 174.786 175.510 -0.090 0.000 1.007 196 N CA -0.149 52.858 53.050 -0.072 0.000 0.941 196 N CB 0.995 39.402 38.487 -0.132 0.000 1.115 196 N HN 0.580 nan 8.380 nan 0.000 0.492 197 L N 3.782 124.958 121.223 -0.079 0.000 3.186 197 L HA 0.334 4.673 4.340 -0.002 0.000 0.317 197 L C -0.585 176.229 176.870 -0.094 0.000 1.296 197 L CA -0.175 54.625 54.840 -0.067 0.000 0.870 197 L CB 0.306 42.354 42.059 -0.019 0.000 1.302 197 L HN 0.347 nan 8.230 nan 0.000 0.590 198 L N 1.995 123.111 121.223 -0.179 0.000 2.357 198 L HA 0.488 4.827 4.340 -0.002 0.000 0.273 198 L C -1.938 174.882 176.870 -0.083 0.000 1.080 198 L CA -1.669 53.042 54.840 -0.215 0.000 0.803 198 L CB 1.100 42.958 42.059 -0.334 0.000 1.174 198 L HN -0.046 nan 8.230 nan 0.000 0.443 199 P HA 0.093 nan 4.420 nan 0.000 0.281 199 P C -1.235 176.162 177.300 0.162 0.000 1.249 199 P CA -0.589 62.526 63.100 0.024 0.000 0.810 199 P CB 0.772 32.418 31.700 -0.090 0.000 1.008 200 N N 1.605 120.389 118.700 0.139 0.000 2.411 200 N HA 0.205 4.944 4.740 -0.002 0.000 0.259 200 N C -0.576 174.955 175.510 0.034 0.000 1.103 200 N CA 0.120 53.178 53.050 0.015 0.000 0.954 200 N CB -0.116 38.272 38.487 -0.164 0.000 1.085 200 N HN 0.460 nan 8.380 nan 0.000 0.485 201 T N -0.615 113.972 114.554 0.055 0.000 2.865 201 T HA 0.647 4.996 4.350 -0.002 0.000 0.294 201 T C 1.070 175.791 174.700 0.035 0.000 1.119 201 T CA -0.379 61.755 62.100 0.057 0.000 1.007 201 T CB 0.925 69.854 68.868 0.101 0.000 1.225 201 T HN 0.287 nan 8.240 nan 0.000 0.515 202 A N 0.431 123.268 122.820 0.028 0.000 2.024 202 A HA -0.095 4.224 4.320 -0.002 0.000 0.220 202 A C 2.131 179.735 177.584 0.035 0.000 1.164 202 A CA 1.381 53.429 52.037 0.019 0.000 0.643 202 A CB -0.816 18.191 19.000 0.011 0.000 0.806 202 A HN 0.765 nan 8.150 nan 0.000 0.451 203 Q N -0.483 119.348 119.800 0.052 0.000 2.389 203 Q HA -0.041 4.298 4.340 -0.002 0.000 0.204 203 Q C 1.637 177.690 176.000 0.089 0.000 0.944 203 Q CA 1.644 57.484 55.803 0.062 0.000 0.908 203 Q CB -0.863 27.912 28.738 0.061 0.000 1.002 203 Q HN 0.835 nan 8.270 nan 0.000 0.493 204 T N -3.648 110.969 114.554 0.105 0.000 2.975 204 T HA 0.212 4.561 4.350 -0.002 0.000 0.257 204 T C 0.758 175.578 174.700 0.200 0.000 1.003 204 T CA -0.227 61.976 62.100 0.171 0.000 0.932 204 T CB 0.031 69.030 68.868 0.219 0.000 1.087 204 T HN 0.000 nan 8.240 nan 0.000 0.512 205 V N 2.690 122.658 119.914 0.090 0.000 2.644 205 V HA 0.380 4.499 4.120 -0.002 0.000 0.305 205 V C 1.591 177.714 176.094 0.048 0.000 1.053 205 V CA 1.672 63.983 62.300 0.019 0.000 1.186 205 V CB -0.324 31.485 31.823 -0.023 0.000 0.895 205 V HN 1.028 nan 8.190 nan 0.000 0.490 206 G N 5.047 113.871 108.800 0.040 0.000 2.180 206 G HA2 -0.341 3.618 3.960 -0.002 0.000 0.263 206 G HA3 -0.341 3.618 3.960 -0.002 0.000 0.263 206 G C 0.848 175.774 174.900 0.043 0.000 0.989 206 G CA 0.691 45.812 45.100 0.035 0.000 0.692 206 G HN 1.088 nan 8.290 nan 0.000 0.526 207 I N -0.060 120.559 120.570 0.081 0.000 2.657 207 I HA 0.045 4.214 4.170 -0.002 0.000 0.261 207 I C 0.964 177.074 176.117 -0.013 0.000 1.212 207 I CA 0.962 62.285 61.300 0.037 0.000 1.453 207 I CB 0.005 38.043 38.000 0.062 0.000 1.092 207 I HN 0.306 nan 8.210 nan 0.000 0.452 208 I N 2.757 123.328 120.570 0.001 0.000 2.377 208 I HA 0.155 4.324 4.170 -0.002 0.000 0.282 208 I C -0.618 175.479 176.117 -0.033 0.000 1.091 208 I CA -0.512 60.768 61.300 -0.034 0.000 1.207 208 I CB -0.166 37.813 38.000 -0.034 0.000 1.429 208 I HN 0.290 nan 8.210 nan 0.000 0.491 209 N N 2.254 120.929 118.700 -0.043 0.000 3.167 209 N HA 0.270 5.009 4.740 -0.002 0.000 0.323 209 N C 0.793 176.272 175.510 -0.052 0.000 1.478 209 N CA -0.465 52.561 53.050 -0.039 0.000 0.753 209 N CB 0.349 38.821 38.487 -0.026 0.000 1.721 209 N HN 0.180 nan 8.380 nan 0.000 0.618 210 S N -0.860 114.813 115.700 -0.045 0.000 2.372 210 S HA -0.322 4.147 4.470 -0.002 0.000 0.227 210 S C 1.395 175.960 174.600 -0.057 0.000 1.044 210 S CA 1.729 59.898 58.200 -0.051 0.000 1.050 210 S CB -0.808 62.368 63.200 -0.040 0.000 0.901 210 S HN 0.724 nan 8.310 nan 0.000 0.447 211 E N 1.083 121.253 120.200 -0.051 0.000 2.049 211 E HA -0.198 4.151 4.350 -0.002 0.000 0.198 211 E C 2.175 178.731 176.600 -0.074 0.000 1.007 211 E CA 1.487 57.853 56.400 -0.056 0.000 0.809 211 E CB -0.307 29.366 29.700 -0.047 0.000 0.749 211 E HN 0.652 nan 8.360 nan 0.000 0.450 212 L N 0.596 121.770 121.223 -0.083 0.000 2.017 212 L HA -0.156 4.183 4.340 -0.002 0.000 0.208 212 L C 2.386 179.186 176.870 -0.117 0.000 1.073 212 L CA 1.107 55.882 54.840 -0.109 0.000 0.745 212 L CB -0.150 41.840 42.059 -0.115 0.000 0.894 212 L HN 0.225 nan 8.230 nan 0.000 0.432 213 L N -0.194 120.964 121.223 -0.107 0.000 2.265 213 L HA -0.201 4.138 4.340 -0.002 0.000 0.215 213 L C 1.858 178.656 176.870 -0.119 0.000 1.117 213 L CA 0.762 55.531 54.840 -0.120 0.000 0.782 213 L CB -0.707 41.286 42.059 -0.110 0.000 0.914 213 L HN 0.326 nan 8.230 nan 0.000 0.441 214 D N -0.314 120.025 120.400 -0.101 0.000 2.234 214 D HA -0.125 4.514 4.640 -0.002 0.000 0.205 214 D C 2.011 178.250 176.300 -0.101 0.000 0.962 214 D CA 0.842 54.786 54.000 -0.093 0.000 0.855 214 D CB -0.003 40.753 40.800 -0.073 0.000 0.951 214 D HN 0.414 nan 8.370 nan 0.000 0.500 215 Q N -0.184 119.549 119.800 -0.110 0.000 2.444 215 Q HA 0.139 4.478 4.340 -0.002 0.000 0.206 215 Q C 0.308 176.221 176.000 -0.144 0.000 0.948 215 Q CA 0.178 55.911 55.803 -0.117 0.000 0.946 215 Q CB 0.572 29.239 28.738 -0.117 0.000 1.027 215 Q HN 0.255 nan 8.270 nan 0.000 0.513 216 L N 1.955 123.083 121.223 -0.159 0.000 2.360 216 L HA 0.392 4.731 4.340 -0.002 0.000 0.271 216 L C -2.098 174.664 176.870 -0.180 0.000 1.057 216 L CA -2.486 52.240 54.840 -0.192 0.000 0.803 216 L CB 0.704 42.635 42.059 -0.214 0.000 1.207 216 L HN -0.118 nan 8.230 nan 0.000 0.445 217 P HA 0.040 nan 4.420 nan 0.000 0.271 217 P C -1.161 176.024 177.300 -0.192 0.000 1.233 217 P CA -0.397 62.599 63.100 -0.174 0.000 0.789 217 P CB 0.474 32.067 31.700 -0.179 0.000 0.951 218 D N -0.158 120.146 120.400 -0.161 0.000 2.382 218 D HA 0.309 4.948 4.640 -0.002 0.000 0.240 218 D C 1.460 177.628 176.300 -0.221 0.000 1.146 218 D CA 1.290 55.189 54.000 -0.168 0.000 0.897 218 D CB -0.355 40.374 40.800 -0.119 0.000 1.197 218 D HN 0.669 nan 8.370 nan 0.000 0.432 219 G N 0.114 108.751 108.800 -0.272 0.000 2.160 219 G HA2 -0.116 3.843 3.960 -0.002 0.000 0.251 219 G HA3 -0.116 3.843 3.960 -0.002 0.000 0.251 219 G C 0.512 175.029 174.900 -0.639 0.000 1.008 219 G CA 0.371 45.241 45.100 -0.385 0.000 0.724 219 G HN 0.767 nan 8.290 nan 0.000 0.514 220 A N -1.016 121.464 122.820 -0.568 0.000 2.280 220 A HA 0.833 5.152 4.320 -0.002 0.000 0.268 220 A C -0.134 176.920 177.584 -0.884 0.000 1.111 220 A CA -0.058 51.627 52.037 -0.587 0.000 0.814 220 A CB 0.628 19.401 19.000 -0.379 0.000 1.093 220 A HN 0.853 nan 8.150 nan 0.000 0.498 221 Y N -2.147 117.834 120.300 -0.531 0.000 2.545 221 Y HA 0.555 5.104 4.550 -0.002 0.000 0.348 221 Y C -0.341 175.277 175.900 -0.470 0.000 1.002 221 Y CA -0.824 56.848 58.100 -0.713 0.000 1.039 221 Y CB 2.390 40.095 38.460 -1.259 0.000 1.271 221 Y HN 0.344 nan 8.280 nan 0.000 0.467 222 V N 3.456 123.232 119.914 -0.229 0.000 2.482 222 V HA 0.354 4.473 4.120 -0.002 0.000 0.295 222 V C -1.403 174.759 176.094 0.113 0.000 1.026 222 V CA -0.594 61.667 62.300 -0.065 0.000 0.856 222 V CB 1.799 33.565 31.823 -0.095 0.000 1.001 222 V HN 0.510 nan 8.190 nan 0.000 0.424 223 L N 5.416 126.739 121.223 0.168 0.000 2.295 223 L HA 0.625 4.964 4.340 -0.002 0.000 0.281 223 L C -0.374 176.508 176.870 0.020 0.000 1.018 223 L CA -0.040 54.924 54.840 0.207 0.000 0.841 223 L CB 1.214 43.432 42.059 0.266 0.000 1.218 223 L HN 0.616 nan 8.230 nan 0.000 0.424 224 N N 4.769 123.441 118.700 -0.047 0.000 2.457 224 N HA 0.365 5.104 4.740 -0.002 0.000 0.250 224 N C -0.083 175.298 175.510 -0.214 0.000 0.982 224 N CA -0.165 52.809 53.050 -0.125 0.000 0.941 224 N CB 0.798 39.197 38.487 -0.146 0.000 1.120 224 N HN 0.739 nan 8.380 nan 0.000 0.505 225 L N 1.863 122.960 121.223 -0.211 0.000 2.858 225 L HA 0.420 4.759 4.340 -0.002 0.000 0.251 225 L C 1.336 178.090 176.870 -0.194 0.000 1.149 225 L CA -0.092 54.581 54.840 -0.279 0.000 0.955 225 L CB 0.222 42.102 42.059 -0.298 0.000 1.289 225 L HN 0.500 nan 8.230 nan 0.000 0.542 226 A N 0.665 123.418 122.820 -0.112 0.000 2.250 226 A HA 0.359 4.678 4.320 -0.002 0.000 0.222 226 A C 0.705 178.308 177.584 0.031 0.000 1.768 226 A CA 0.523 52.561 52.037 0.002 0.000 0.660 226 A CB 0.234 19.258 19.000 0.040 0.000 1.318 226 A HN 0.243 nan 8.150 nan 0.000 0.527 227 R N -3.044 117.554 120.500 0.162 0.000 2.668 227 R HA 0.438 4.777 4.340 -0.002 0.000 0.272 227 R C 0.944 177.208 176.300 -0.060 0.000 1.019 227 R CA 0.170 56.262 56.100 -0.014 0.000 0.894 227 R CB 1.671 31.920 30.300 -0.086 0.000 1.228 227 R HN 0.435 nan 8.270 nan 0.000 0.460 228 G N 0.573 109.315 108.800 -0.097 0.000 2.440 228 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.218 228 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.218 228 G C 1.213 176.074 174.900 -0.065 0.000 1.154 228 G CA 1.368 46.418 45.100 -0.083 0.000 0.767 228 G HN 0.446 nan 8.290 nan 0.000 0.552 229 V N -1.395 118.451 119.914 -0.114 0.000 2.546 229 V HA -0.259 3.860 4.120 -0.002 0.000 0.254 229 V C 2.227 178.252 176.094 -0.116 0.000 1.076 229 V CA 2.470 64.696 62.300 -0.125 0.000 1.087 229 V CB -1.319 30.401 31.823 -0.171 0.000 0.674 229 V HN 0.543 nan 8.190 nan 0.000 0.470 230 H N -0.178 118.872 119.070 -0.032 0.000 2.489 230 H HA 0.208 4.763 4.556 -0.002 0.000 0.293 230 H C 0.514 175.817 175.328 -0.041 0.000 1.066 230 H CA 0.928 56.955 56.048 -0.034 0.000 1.305 230 H CB 0.148 29.884 29.762 -0.043 0.000 1.386 230 H HN 0.463 nan 8.280 nan 0.000 0.551 231 V N 0.830 120.777 119.914 0.056 0.000 2.604 231 V HA 0.140 4.259 4.120 -0.002 0.000 0.305 231 V C -0.460 175.635 176.094 0.001 0.000 1.043 231 V CA -1.020 61.288 62.300 0.013 0.000 0.888 231 V CB 2.059 33.871 31.823 -0.018 0.000 0.995 231 V HN 0.101 nan 8.190 nan 0.000 0.429 232 Q N 2.366 122.162 119.800 -0.006 0.000 2.402 232 Q HA 0.227 4.566 4.340 -0.002 0.000 0.238 232 Q C 1.117 177.112 176.000 -0.007 0.000 1.126 232 Q CA 0.157 55.957 55.803 -0.005 0.000 0.904 232 Q CB 0.477 29.209 28.738 -0.010 0.000 1.357 232 Q HN 0.699 nan 8.270 nan 0.000 0.491 233 E N 1.459 121.664 120.200 0.008 0.000 2.147 233 E HA -0.325 4.024 4.350 -0.002 0.000 0.199 233 E C 1.288 177.889 176.600 0.001 0.000 1.005 233 E CA 1.436 57.844 56.400 0.014 0.000 0.810 233 E CB -0.033 29.695 29.700 0.047 0.000 0.736 233 E HN 0.694 nan 8.360 nan 0.000 0.460 234 A N 1.436 124.259 122.820 0.005 0.000 1.929 234 A HA -0.171 4.148 4.320 -0.002 0.000 0.216 234 A C 1.581 179.156 177.584 -0.014 0.000 1.176 234 A CA 1.488 53.526 52.037 0.002 0.000 0.628 234 A CB -0.136 18.869 19.000 0.008 0.000 0.816 234 A HN 0.062 nan 8.150 nan 0.000 0.444 235 D N -0.509 119.879 120.400 -0.021 0.000 2.224 235 D HA -0.068 4.571 4.640 -0.002 0.000 0.205 235 D C 1.734 178.002 176.300 -0.053 0.000 0.965 235 D CA 0.676 54.655 54.000 -0.034 0.000 0.852 235 D CB -0.239 40.541 40.800 -0.034 0.000 0.947 235 D HN 0.349 nan 8.370 nan 0.000 0.494 236 L N 0.267 121.455 121.223 -0.058 0.000 2.027 236 L HA -0.047 4.292 4.340 -0.002 0.000 0.206 236 L C 2.083 178.883 176.870 -0.117 0.000 1.074 236 L CA 1.220 56.007 54.840 -0.088 0.000 0.745 236 L CB -0.372 41.638 42.059 -0.081 0.000 0.898 236 L HN -0.021 nan 8.230 nan 0.000 0.433 237 L N -0.653 120.509 121.223 -0.102 0.000 2.079 237 L HA -0.227 4.112 4.340 -0.002 0.000 0.210 237 L C 2.602 179.434 176.870 -0.063 0.000 1.081 237 L CA 1.309 56.080 54.840 -0.115 0.000 0.752 237 L CB -0.842 41.197 42.059 -0.034 0.000 0.896 237 L HN 0.376 nan 8.230 nan 0.000 0.433 238 A N -0.414 122.380 122.820 -0.043 0.000 1.929 238 A HA -0.028 4.291 4.320 -0.002 0.000 0.216 238 A C 2.466 180.023 177.584 -0.045 0.000 1.176 238 A CA 1.342 53.363 52.037 -0.028 0.000 0.628 238 A CB -0.567 18.418 19.000 -0.024 0.000 0.816 238 A HN 0.373 nan 8.150 nan 0.000 0.444 239 A N -0.543 122.233 122.820 -0.072 0.000 2.066 239 A HA 0.148 4.467 4.320 -0.002 0.000 0.218 239 A C 2.060 179.583 177.584 -0.103 0.000 1.157 239 A CA 1.111 53.092 52.037 -0.092 0.000 0.670 239 A CB -0.396 18.537 19.000 -0.112 0.000 0.804 239 A HN 0.461 nan 8.150 nan 0.000 0.453 240 L N -0.878 120.283 121.223 -0.103 0.000 2.102 240 L HA -0.061 4.278 4.340 -0.002 0.000 0.202 240 L C 1.679 178.558 176.870 0.015 0.000 1.076 240 L CA 0.969 55.760 54.840 -0.082 0.000 0.761 240 L CB -0.481 41.478 42.059 -0.168 0.000 0.921 240 L HN 0.221 nan 8.230 nan 0.000 0.444 241 D N -0.272 120.161 120.400 0.055 0.000 2.310 241 D HA -0.123 4.516 4.640 -0.002 0.000 0.212 241 D C 2.268 178.578 176.300 0.017 0.000 0.965 241 D CA 1.510 55.555 54.000 0.074 0.000 0.879 241 D CB 0.110 40.959 40.800 0.082 0.000 0.921 241 D HN 0.356 nan 8.370 nan 0.000 0.510 242 S N -1.129 114.564 115.700 -0.012 0.000 2.439 242 S HA 0.228 4.697 4.470 -0.002 0.000 0.224 242 S C 1.815 176.390 174.600 -0.041 0.000 1.029 242 S CA 0.814 58.997 58.200 -0.027 0.000 0.946 242 S CB 0.675 63.851 63.200 -0.039 0.000 0.797 242 S HN 0.266 nan 8.310 nan 0.000 0.504 243 G N 1.278 110.043 108.800 -0.059 0.000 2.168 243 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.197 243 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.197 243 G C 0.722 175.552 174.900 -0.117 0.000 0.997 243 G CA 0.443 45.495 45.100 -0.079 0.000 0.658 243 G HN 0.546 nan 8.290 nan 0.000 0.513 244 K N 0.345 120.670 120.400 -0.125 0.000 2.062 244 K HA 0.277 4.596 4.320 -0.002 0.000 0.205 244 K C 1.023 177.490 176.600 -0.221 0.000 1.051 244 K CA 0.928 57.123 56.287 -0.153 0.000 0.941 244 K CB -0.151 32.270 32.500 -0.132 0.000 0.719 244 K HN 0.430 nan 8.250 nan 0.000 0.440 245 L N 1.649 122.730 121.223 -0.236 0.000 2.307 245 L HA 0.309 4.648 4.340 -0.002 0.000 0.284 245 L C 0.725 177.369 176.870 -0.376 0.000 1.023 245 L CA -0.698 53.938 54.840 -0.340 0.000 0.810 245 L CB 1.662 43.547 42.059 -0.290 0.000 1.231 245 L HN -0.015 nan 8.230 nan 0.000 0.423 246 K N 2.198 122.223 120.400 -0.624 0.000 2.076 246 K HA 0.180 4.499 4.320 -0.002 0.000 0.204 246 K C 0.458 176.798 176.600 -0.433 0.000 1.051 246 K CA 1.018 56.963 56.287 -0.570 0.000 0.949 246 K CB 0.255 32.248 32.500 -0.845 0.000 0.726 246 K HN 0.769 nan 8.250 nan 0.000 0.443 247 G N -1.976 106.460 108.800 -0.608 0.000 2.559 247 G HA2 0.667 4.626 3.960 -0.002 0.000 0.291 247 G HA3 0.667 4.626 3.960 -0.002 0.000 0.291 247 G C -1.718 173.032 174.900 -0.250 0.000 1.424 247 G CA -0.422 44.535 45.100 -0.238 0.000 0.786 247 G HN 0.342 nan 8.290 nan 0.000 0.485 251 D N 0.883 121.054 120.400 -0.382 0.000 2.449 251 D HA 0.233 4.872 4.640 -0.002 0.000 0.210 251 D C -0.098 175.921 176.300 -0.467 0.000 1.094 251 D CA 0.462 54.304 54.000 -0.264 0.000 0.846 251 D CB 1.063 41.711 40.800 -0.253 0.000 1.003 251 D HN 0.308 nan 8.370 nan 0.000 0.504 252 V N -2.298 117.105 119.914 -0.852 0.000 3.040 252 V HA 0.784 4.903 4.120 -0.002 0.000 0.312 252 V C -0.856 174.608 176.094 -1.050 0.000 1.115 252 V CA -0.953 60.940 62.300 -0.678 0.000 0.998 252 V CB 1.664 33.209 31.823 -0.463 0.000 1.042 252 V HN -0.093 nan 8.190 nan 0.000 0.433 253 F N -0.027 119.921 119.950 -0.004 0.000 2.692 253 F HA 0.603 5.129 4.527 -0.002 0.000 0.320 253 F C 1.601 177.408 175.800 0.011 0.000 1.123 253 F CA -0.244 57.751 58.000 -0.008 0.000 0.961 253 F CB 1.794 40.783 39.000 -0.019 0.000 1.383 253 F HN 0.636 nan 8.300 nan 0.000 0.483 254 S N -0.674 115.152 115.700 0.209 0.000 2.383 254 S HA -0.159 4.310 4.470 -0.002 0.000 0.229 254 S C 0.377 175.046 174.600 0.116 0.000 1.030 254 S CA 1.242 59.510 58.200 0.114 0.000 1.002 254 S CB -0.175 63.080 63.200 0.092 0.000 0.829 254 S HN 0.663 nan 8.310 nan 0.000 0.467 255 Q N 0.098 119.992 119.800 0.157 0.000 2.309 255 Q HA 0.446 4.785 4.340 -0.002 0.000 0.273 255 Q C -2.142 173.953 176.000 0.158 0.000 1.040 255 Q CA -0.427 55.452 55.803 0.127 0.000 0.834 255 Q CB 1.770 30.564 28.738 0.093 0.000 1.345 255 Q HN 0.418 nan 8.270 nan 0.000 0.414 256 E N 3.596 123.886 120.200 0.151 0.000 2.244 256 E HA 0.384 4.733 4.350 -0.002 0.000 0.260 256 E C -2.292 174.378 176.600 0.117 0.000 0.884 256 E CA -1.722 54.779 56.400 0.168 0.000 0.777 256 E CB 1.659 31.506 29.700 0.246 0.000 1.197 256 E HN 0.521 nan 8.360 nan 0.000 0.416 257 P HA 0.067 nan 4.420 nan 0.000 0.271 257 P C -1.028 176.339 177.300 0.111 0.000 1.233 257 P CA -0.686 62.487 63.100 0.120 0.000 0.789 257 P CB 0.471 32.242 31.700 0.117 0.000 0.951 258 L N 3.371 124.659 121.223 0.108 0.000 2.290 258 L HA 0.378 4.717 4.340 -0.002 0.000 0.284 258 L C -2.237 174.833 176.870 0.333 0.000 1.078 258 L CA -1.951 52.961 54.840 0.119 0.000 0.815 258 L CB 0.182 42.100 42.059 -0.236 0.000 1.162 258 L HN 0.285 nan 8.230 nan 0.000 0.435 259 P HA 0.068 nan 4.420 nan 0.000 0.271 259 P C -0.187 177.196 177.300 0.139 0.000 1.216 259 P CA -0.203 62.976 63.100 0.133 0.000 0.776 259 P CB 0.705 32.456 31.700 0.086 0.000 0.881 260 Q N 0.878 120.617 119.800 -0.102 0.000 2.308 260 Q HA -0.240 4.099 4.340 -0.002 0.000 0.209 260 Q C 1.849 177.833 176.000 -0.027 0.000 0.985 260 Q CA 1.427 57.069 55.803 -0.269 0.000 0.881 260 Q CB -0.054 28.508 28.738 -0.294 0.000 0.917 260 Q HN 0.638 nan 8.270 nan 0.000 0.443 261 E N 0.915 121.137 120.200 0.037 0.000 2.049 261 E HA -0.159 4.190 4.350 -0.002 0.000 0.198 261 E C 0.519 177.200 176.600 0.135 0.000 1.007 261 E CA 0.612 57.053 56.400 0.067 0.000 0.809 261 E CB -0.048 29.688 29.700 0.059 0.000 0.749 261 E HN 0.086 nan 8.360 nan 0.000 0.450 262 S N 1.141 116.963 115.700 0.203 0.000 2.810 262 S HA -0.062 4.407 4.470 -0.002 0.000 0.329 262 S C -1.914 172.840 174.600 0.255 0.000 1.231 262 S CA -0.714 57.618 58.200 0.221 0.000 1.042 262 S CB 0.729 64.064 63.200 0.224 0.000 0.756 262 S HN 0.093 nan 8.310 nan 0.000 0.504 263 P HA 0.056 nan 4.420 nan 0.000 0.233 263 P C 1.241 178.644 177.300 0.172 0.000 1.167 263 P CA 0.501 63.698 63.100 0.162 0.000 0.770 263 P CB 0.060 31.833 31.700 0.122 0.000 0.837 264 L N -2.385 118.898 121.223 0.100 0.000 2.042 264 L HA -0.164 4.175 4.340 -0.002 0.000 0.210 264 L C 2.225 179.120 176.870 0.040 0.000 1.076 264 L CA 1.721 56.574 54.840 0.021 0.000 0.749 264 L CB -1.166 40.837 42.059 -0.094 0.000 0.893 264 L HN 0.040 nan 8.230 nan 0.000 0.432 265 W N 0.370 121.699 121.300 0.048 0.000 2.325 265 W HA -0.194 4.465 4.660 -0.002 0.000 0.299 265 W C 2.754 179.311 176.519 0.063 0.000 1.215 265 W CA 1.006 58.373 57.345 0.036 0.000 1.244 265 W CB -0.241 29.220 29.460 0.001 0.000 1.140 265 W HN 0.024 nan 8.180 nan 0.000 0.523 266 R N -1.538 119.146 120.500 0.308 0.000 2.223 266 R HA -0.000 4.339 4.340 -0.002 0.000 0.198 266 R C 0.963 177.360 176.300 0.161 0.000 0.984 266 R CA 0.102 56.322 56.100 0.199 0.000 1.018 266 R CB -0.480 29.910 30.300 0.151 0.000 0.945 266 R HN 0.068 nan 8.270 nan 0.000 0.479 267 H N 2.934 122.063 119.070 0.099 0.000 2.928 267 H HA 0.017 4.572 4.556 -0.002 0.000 0.338 267 H C -1.527 173.849 175.328 0.081 0.000 1.047 267 H CA -1.089 55.004 56.048 0.075 0.000 1.435 267 H CB 1.547 31.344 29.762 0.059 0.000 1.428 267 H HN -0.034 nan 8.280 nan 0.000 0.590 268 P HA 0.011 nan 4.420 nan 0.000 0.222 268 P C 0.427 177.853 177.300 0.211 0.000 1.157 268 P CA 0.729 63.867 63.100 0.064 0.000 0.816 268 P CB 0.484 32.160 31.700 -0.039 0.000 0.813 269 R N 0.289 121.017 120.500 0.381 0.000 2.752 269 R HA 0.328 4.667 4.340 -0.002 0.000 0.279 269 R C -0.456 176.016 176.300 0.287 0.000 1.212 269 R CA -0.083 56.223 56.100 0.342 0.000 1.169 269 R CB 0.271 30.756 30.300 0.308 0.000 1.286 269 R HN 0.042 nan 8.270 nan 0.000 0.564 270 V N 0.992 121.074 119.914 0.280 0.000 2.447 270 V HA 0.423 4.542 4.120 -0.002 0.000 0.292 270 V C 0.199 176.398 176.094 0.175 0.000 1.021 270 V CA -0.890 61.512 62.300 0.170 0.000 0.850 270 V CB 1.381 33.250 31.823 0.077 0.000 1.005 270 V HN 0.326 nan 8.190 nan 0.000 0.426 274 P HA 0.169 nan 4.420 nan 0.000 0.231 274 P C 0.227 177.739 177.300 0.354 0.000 1.756 274 P CA 0.446 63.730 63.100 0.306 0.000 0.990 274 P CB -1.362 30.468 31.700 0.216 0.000 1.973 275 H N 1.966 121.177 119.070 0.236 0.000 2.591 275 H HA -0.172 4.382 4.556 -0.002 0.000 0.325 275 H C 0.125 175.528 175.328 0.124 0.000 1.096 275 H CA -0.001 56.136 56.048 0.150 0.000 1.108 275 H CB -0.957 28.903 29.762 0.163 0.000 1.590 275 H HN 0.345 nan 8.280 nan 0.000 0.399 276 I N -1.645 119.087 120.570 0.271 0.000 4.026 276 I HA 0.472 4.641 4.170 -0.002 0.000 0.324 276 I C 1.534 177.770 176.117 0.198 0.000 1.474 276 I CA 0.297 61.729 61.300 0.220 0.000 1.107 276 I CB -0.189 37.921 38.000 0.183 0.000 1.345 276 I HN 0.263 nan 8.210 nan 0.000 0.531 277 A N 1.617 124.532 122.820 0.159 0.000 1.865 277 A HA 0.529 4.848 4.320 -0.002 0.000 0.217 277 A C 1.416 179.072 177.584 0.120 0.000 1.191 277 A CA 1.613 53.724 52.037 0.123 0.000 0.623 277 A CB -0.619 18.272 19.000 -0.182 0.000 0.826 277 A HN 0.848 nan 8.150 nan 0.000 0.444 278 A N -1.079 121.793 122.820 0.087 0.000 2.437 278 A HA 0.572 4.891 4.320 -0.002 0.000 0.293 278 A C -0.592 177.045 177.584 0.089 0.000 1.038 278 A CA 0.030 52.116 52.037 0.080 0.000 0.708 278 A CB 1.242 20.273 19.000 0.052 0.000 1.251 278 A HN 1.355 nan 8.150 nan 0.000 0.409 279 V N -0.224 119.740 119.914 0.083 0.000 2.769 279 V HA 0.853 4.972 4.120 -0.002 0.000 0.312 279 V C 0.293 176.432 176.094 0.076 0.000 1.061 279 V CA -0.459 61.893 62.300 0.088 0.000 0.931 279 V CB 1.335 33.224 31.823 0.110 0.000 1.010 279 V HN 1.021 nan 8.190 nan 0.000 0.433 280 T N 3.018 117.629 114.554 0.095 0.000 2.930 280 T HA 0.276 4.626 4.350 -0.002 0.000 0.306 280 T C 0.240 174.967 174.700 0.044 0.000 1.045 280 T CA -0.421 61.733 62.100 0.091 0.000 1.134 280 T CB 0.095 69.054 68.868 0.153 0.000 0.961 280 T HN 0.747 nan 8.240 nan 0.000 0.545 281 R N 5.652 126.161 120.500 0.015 0.000 2.248 281 R HA 0.223 4.562 4.340 -0.002 0.000 0.328 281 R C -1.765 174.485 176.300 -0.083 0.000 1.067 281 R CA -2.614 53.453 56.100 -0.055 0.000 0.924 281 R CB 0.431 30.706 30.300 -0.041 0.000 1.013 281 R HN 0.531 nan 8.270 nan 0.000 0.454 282 P HA -0.201 nan 4.420 nan 0.000 0.216 282 P C 0.950 178.084 177.300 -0.276 0.000 1.153 282 P CA 1.759 64.585 63.100 -0.456 0.000 0.858 282 P CB 0.272 31.310 31.700 -1.103 0.000 0.789 283 A N -0.201 122.538 122.820 -0.135 0.000 1.930 283 A HA -0.217 4.102 4.320 -0.002 0.000 0.217 283 A C 2.111 179.685 177.584 -0.017 0.000 1.175 283 A CA 1.570 53.593 52.037 -0.023 0.000 0.627 283 A CB -1.068 17.934 19.000 0.003 0.000 0.815 283 A HN 0.211 nan 8.150 nan 0.000 0.443 284 E N -0.160 120.038 120.200 -0.002 0.000 2.107 284 E HA -0.040 4.309 4.350 -0.002 0.000 0.191 284 E C 2.311 178.973 176.600 0.103 0.000 0.982 284 E CA 0.757 57.182 56.400 0.041 0.000 0.809 284 E CB -0.269 29.453 29.700 0.037 0.000 0.756 284 E HN 0.614 nan 8.360 nan 0.000 0.459 285 A N 1.799 124.696 122.820 0.128 0.000 1.858 285 A HA -0.179 4.140 4.320 -0.002 0.000 0.216 285 A C 2.174 179.889 177.584 0.219 0.000 1.190 285 A CA 1.049 53.241 52.037 0.258 0.000 0.617 285 A CB -0.464 18.784 19.000 0.413 0.000 0.827 285 A HN 0.103 nan 8.150 nan 0.000 0.443 286 I N 0.502 121.122 120.570 0.084 0.000 2.208 286 I HA -0.242 3.927 4.170 -0.002 0.000 0.245 286 I C 2.159 178.259 176.117 -0.028 0.000 1.097 286 I CA 2.238 63.539 61.300 0.002 0.000 1.363 286 I CB -1.466 36.462 38.000 -0.120 0.000 1.051 286 I HN 0.431 nan 8.210 nan 0.000 0.413 287 D N 0.040 120.442 120.400 0.003 0.000 2.097 287 D HA -0.281 4.358 4.640 -0.002 0.000 0.195 287 D C 2.284 178.596 176.300 0.020 0.000 0.989 287 D CA 1.346 55.346 54.000 -0.000 0.000 0.827 287 D CB -0.216 40.599 40.800 0.026 0.000 0.966 287 D HN 0.376 nan 8.370 nan 0.000 0.456 288 Y N 0.778 121.073 120.300 -0.008 0.000 2.163 288 Y HA -0.070 4.479 4.550 -0.002 0.000 0.288 288 Y C 2.006 177.877 175.900 -0.049 0.000 1.136 288 Y CA 1.479 59.586 58.100 0.011 0.000 1.147 288 Y CB -0.401 38.105 38.460 0.077 0.000 0.987 288 Y HN 0.029 nan 8.280 nan 0.000 0.509 289 I N 0.224 120.579 120.570 -0.358 0.000 2.142 289 I HA -0.326 3.843 4.170 -0.002 0.000 0.240 289 I C 2.711 178.414 176.117 -0.691 0.000 1.078 289 I CA 1.757 62.594 61.300 -0.771 0.000 1.343 289 I CB -0.801 36.847 38.000 -0.586 0.000 1.046 289 I HN 0.397 nan 8.210 nan 0.000 0.405 290 S N 1.072 116.532 115.700 -0.401 0.000 2.382 290 S HA -0.186 4.283 4.470 -0.002 0.000 0.228 290 S C 2.116 176.546 174.600 -0.282 0.000 1.027 290 S CA 0.896 58.906 58.200 -0.317 0.000 0.991 290 S CB -0.507 62.573 63.200 -0.201 0.000 0.823 290 S HN 0.381 nan 8.310 nan 0.000 0.469 291 R N 0.756 121.107 120.500 -0.249 0.000 2.075 291 R HA -0.005 4.334 4.340 -0.002 0.000 0.232 291 R C 2.526 178.693 176.300 -0.221 0.000 1.126 291 R CA 1.742 57.733 56.100 -0.182 0.000 0.963 291 R CB -0.914 29.325 30.300 -0.102 0.000 0.858 291 R HN 0.496 nan 8.270 nan 0.000 0.435 292 T N 1.364 115.700 114.554 -0.364 0.000 2.821 292 T HA -0.063 4.286 4.350 -0.002 0.000 0.267 292 T C 1.904 176.454 174.700 -0.249 0.000 1.046 292 T CA 0.986 62.884 62.100 -0.337 0.000 1.139 292 T CB -0.087 68.451 68.868 -0.549 0.000 0.871 292 T HN 0.142 nan 8.240 nan 0.000 0.454 293 I N 1.229 121.604 120.570 -0.325 0.000 2.179 293 I HA -0.193 3.976 4.170 -0.002 0.000 0.242 293 I C 2.734 178.727 176.117 -0.206 0.000 1.088 293 I CA 1.165 62.248 61.300 -0.361 0.000 1.357 293 I CB -0.728 36.886 38.000 -0.643 0.000 1.051 293 I HN 0.253 nan 8.210 nan 0.000 0.409 294 T N 0.041 114.484 114.554 -0.184 0.000 2.635 294 T HA -0.270 4.080 4.350 -0.002 0.000 0.267 294 T C 1.856 176.514 174.700 -0.070 0.000 1.040 294 T CA 1.470 63.501 62.100 -0.116 0.000 1.156 294 T CB -0.279 68.526 68.868 -0.104 0.000 0.863 294 T HN 0.232 nan 8.240 nan 0.000 0.430 295 Q N 0.584 120.343 119.800 -0.068 0.000 2.124 295 Q HA 0.106 4.445 4.340 -0.002 0.000 0.202 295 Q C 2.272 178.275 176.000 0.004 0.000 0.977 295 Q CA 1.047 56.834 55.803 -0.027 0.000 0.850 295 Q CB -0.657 28.068 28.738 -0.021 0.000 0.901 295 Q HN 0.487 nan 8.270 nan 0.000 0.429 296 L N 0.251 121.478 121.223 0.006 0.000 2.141 296 L HA -0.145 4.194 4.340 -0.002 0.000 0.209 296 L C 2.032 178.958 176.870 0.094 0.000 1.094 296 L CA 0.890 55.776 54.840 0.076 0.000 0.763 296 L CB -0.245 41.894 42.059 0.134 0.000 0.908 296 L HN 0.209 nan 8.230 nan 0.000 0.437 297 E N 0.106 120.349 120.200 0.073 0.000 2.204 297 E HA -0.206 4.143 4.350 -0.002 0.000 0.194 297 E C 1.811 178.428 176.600 0.029 0.000 0.989 297 E CA 0.938 57.377 56.400 0.064 0.000 0.824 297 E CB 0.099 29.815 29.700 0.026 0.000 0.756 297 E HN 0.365 nan 8.360 nan 0.000 0.477 298 K N -0.500 119.910 120.400 0.017 0.000 2.374 298 K HA 0.073 4.392 4.320 -0.002 0.000 0.196 298 K C 0.588 177.201 176.600 0.022 0.000 1.023 298 K CA 0.523 56.816 56.287 0.010 0.000 1.103 298 K CB 0.494 32.993 32.500 -0.002 0.000 0.848 298 K HN 0.164 nan 8.250 nan 0.000 0.528 299 G N 1.936 110.757 108.800 0.036 0.000 2.273 299 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.280 299 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.280 299 G C -0.443 174.479 174.900 0.038 0.000 1.047 299 G CA 0.336 45.461 45.100 0.041 0.000 0.869 299 G HN 0.285 nan 8.290 nan 0.000 0.502 300 E N -0.250 119.972 120.200 0.037 0.000 2.243 300 E HA 0.468 4.817 4.350 -0.002 0.000 0.260 300 E C -2.225 174.406 176.600 0.051 0.000 0.985 300 E CA -1.927 54.495 56.400 0.036 0.000 0.858 300 E CB 1.002 30.716 29.700 0.024 0.000 1.210 300 E HN 0.115 nan 8.360 nan 0.000 0.411 301 P HA 0.020 nan 4.420 nan 0.000 0.268 301 P C -0.574 176.780 177.300 0.090 0.000 1.205 301 P CA -0.047 63.096 63.100 0.072 0.000 0.771 301 P CB 0.461 32.198 31.700 0.062 0.000 0.858 302 V N -0.698 119.296 119.914 0.134 0.000 3.102 302 V HA 0.913 5.032 4.120 -0.002 0.000 0.312 302 V C -0.179 176.064 176.094 0.249 0.000 1.135 302 V CA -0.743 61.666 62.300 0.182 0.000 1.022 302 V CB 1.820 33.772 31.823 0.216 0.000 1.056 302 V HN 0.686 nan 8.190 nan 0.000 0.436 303 T N -2.144 112.605 114.554 0.325 0.000 2.910 303 T HA 0.776 5.125 4.350 -0.002 0.000 0.287 303 T C 0.937 175.937 174.700 0.499 0.000 1.050 303 T CA -0.026 62.272 62.100 0.331 0.000 1.011 303 T CB 1.162 70.180 68.868 0.250 0.000 1.195 303 T HN 2.667 nan 8.240 nan 0.000 0.540 304 G N 0.167 109.159 108.800 0.321 0.000 2.159 304 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.256 304 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.256 304 G C 0.150 175.224 174.900 0.289 0.000 0.977 304 G CA 0.095 45.380 45.100 0.308 0.000 0.652 304 G HN 0.885 nan 8.290 nan 0.000 0.531 305 Q N 0.068 119.944 119.800 0.127 0.000 2.330 305 Q HA 0.336 4.675 4.340 -0.002 0.000 0.279 305 Q C 0.627 176.504 176.000 -0.205 0.000 1.024 305 Q CA 0.211 55.827 55.803 -0.311 0.000 0.900 305 Q CB 1.456 30.033 28.738 -0.268 0.000 1.221 305 Q HN 0.270 nan 8.270 nan 0.000 0.396 306 V N 3.430 123.178 119.914 -0.277 0.000 2.546 306 V HA 0.029 4.148 4.120 -0.002 0.000 0.284 306 V C 0.292 176.262 176.094 -0.207 0.000 1.050 306 V CA -0.436 61.759 62.300 -0.175 0.000 0.981 306 V CB 1.496 33.242 31.823 -0.129 0.000 0.990 306 V HN 0.642 nan 8.190 nan 0.000 0.474 307 D N 4.238 124.511 120.400 -0.212 0.000 2.428 307 D HA 0.172 4.811 4.640 -0.002 0.000 0.221 307 D C 1.013 177.190 176.300 -0.205 0.000 1.123 307 D CA -0.291 53.580 54.000 -0.215 0.000 0.869 307 D CB 0.801 41.453 40.800 -0.247 0.000 1.032 307 D HN 0.455 nan 8.370 nan 0.000 0.506 308 R N 2.695 123.101 120.500 -0.155 0.000 2.235 308 R HA -0.038 4.301 4.340 -0.002 0.000 0.213 308 R C 1.770 178.006 176.300 -0.107 0.000 1.059 308 R CA 1.025 57.053 56.100 -0.120 0.000 0.997 308 R CB 0.248 30.487 30.300 -0.102 0.000 0.884 308 R HN 0.501 nan 8.270 nan 0.000 0.462 309 A N 1.600 124.350 122.820 -0.117 0.000 1.855 309 A HA -0.200 4.119 4.320 -0.002 0.000 0.215 309 A C 2.025 179.546 177.584 -0.104 0.000 1.191 309 A CA 1.502 53.481 52.037 -0.097 0.000 0.613 309 A CB -0.370 18.575 19.000 -0.091 0.000 0.829 309 A HN 0.462 nan 8.150 nan 0.000 0.442 310 R N -1.550 118.849 120.500 -0.169 0.000 2.189 310 R HA 0.250 4.589 4.340 -0.002 0.000 0.218 310 R C 1.268 177.492 176.300 -0.126 0.000 1.074 310 R CA 1.045 57.031 56.100 -0.191 0.000 0.991 310 R CB -0.556 29.514 30.300 -0.382 0.000 0.883 310 R HN 0.946 nan 8.270 nan 0.000 0.457 311 G N 0.157 108.875 108.800 -0.136 0.000 2.132 311 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.234 311 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.234 311 G C -0.245 174.706 174.900 0.086 0.000 0.989 311 G CA 0.468 45.558 45.100 -0.016 0.000 0.676 311 G HN 0.664 nan 8.290 nan 0.000 0.522 312 Y N 0.000 120.283 120.300 -0.028 0.000 2.660 312 Y HA 0.000 4.549 4.550 -0.002 0.000 0.201 312 Y CA 0.000 58.091 58.100 -0.015 0.000 1.940 312 Y CB 0.000 38.458 38.460 -0.004 0.000 1.050 312 Y HN 0.000 nan 8.280 nan 0.000 0.758