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 1oq1_1_A DATA FIRST_RESID -2 DATA SEQUENCE SNAXYKEGAC LYRNPLRSKS DVKDWRXEGG GQISFDDHSL HLSHVQDEAH DATA SEQUENCE FVFWCPETFP DGIIVTWDFS PIEQPGLCXL FFAAAGIRGE DLFDPSLRKR DATA SEQUENCE TGTYPEYHSG DINALHLSYF RRKYAEERAF RTCNLRKSRG FHLAAXGADP DATA SEQUENCE LPSPDDADSP YRXKLIKDKG YVHFSINGLP ILEWXDDGST YGPVLTKGKI DATA SEQUENCE GFRQXAPXKA VYRDFAVHQA VRR 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.689 174.600 0.149 0.000 1.055 -2 S CA 0.000 58.284 58.200 0.140 0.000 1.107 -2 S CB 0.000 63.271 63.200 0.118 0.000 0.593 -1 N N 0.884 119.733 118.700 0.249 0.000 2.727 -1 N HA -0.154 4.586 4.740 0.000 0.000 0.251 -1 N C 0.275 175.837 175.510 0.086 0.000 1.040 -1 N CA 1.030 54.198 53.050 0.197 0.000 0.712 -1 N CB -1.700 36.883 38.487 0.160 0.000 0.912 -1 N HN 1.098 nan 8.380 nan 0.000 0.545 3 K N 1.736 122.223 120.400 0.145 0.000 2.328 3 K HA 0.432 4.752 4.320 0.000 0.000 0.246 3 K C -1.029 175.627 176.600 0.093 0.000 0.955 3 K CA -0.949 55.384 56.287 0.077 0.000 0.817 3 K CB 2.175 34.693 32.500 0.030 0.000 1.208 3 K HN 0.691 nan 8.250 nan 0.000 0.432 4 E N 0.428 120.646 120.200 0.030 0.000 2.289 4 E HA 0.282 4.632 4.350 0.000 0.000 0.278 4 E C 0.362 176.993 176.600 0.053 0.000 1.032 4 E CA -0.285 56.122 56.400 0.011 0.000 0.854 4 E CB 1.100 30.683 29.700 -0.194 0.000 1.046 4 E HN 0.700 nan 8.360 nan 0.000 0.409 5 G N 1.744 110.623 108.800 0.131 0.000 3.075 5 G HA2 0.493 4.453 3.960 0.000 0.000 0.156 5 G HA3 0.493 4.453 3.960 0.000 0.000 0.156 5 G C -0.345 174.677 174.900 0.204 0.000 1.403 5 G CA -0.196 44.986 45.100 0.136 0.000 1.033 5 G HN 0.632 nan 8.290 nan 0.000 0.589 6 A N -1.242 121.673 122.820 0.159 0.000 2.483 6 A HA 0.358 4.678 4.320 0.000 0.000 0.238 6 A C 0.563 178.231 177.584 0.139 0.000 1.070 6 A CA 0.074 52.197 52.037 0.143 0.000 0.770 6 A CB -0.243 18.812 19.000 0.092 0.000 1.008 6 A HN 1.029 nan 8.150 nan 0.000 0.497 7 C N 3.686 123.015 119.300 0.049 0.000 2.482 7 C HA 0.480 4.940 4.460 0.000 0.000 0.378 7 C C 1.390 176.316 174.990 -0.108 0.000 1.284 7 C CA -0.482 58.377 59.018 -0.265 0.000 1.826 7 C CB -1.685 25.896 27.740 -0.265 0.000 2.473 7 C HN 0.775 nan 8.230 nan 0.000 0.562 8 L N 4.367 125.540 121.223 -0.083 0.000 2.408 8 L HA 0.299 4.639 4.340 0.000 0.000 0.215 8 L C -0.071 176.921 176.870 0.203 0.000 1.081 8 L CA 0.294 55.185 54.840 0.085 0.000 0.840 8 L CB -0.219 41.936 42.059 0.160 0.000 1.002 8 L HN 0.742 nan 8.230 nan 0.000 0.468 9 Y N -0.052 120.218 120.300 -0.049 0.000 2.521 9 Y HA 0.494 5.044 4.550 0.000 0.000 0.328 9 Y C -1.226 174.611 175.900 -0.105 0.000 1.151 9 Y CA -1.267 56.838 58.100 0.009 0.000 1.054 9 Y CB 1.255 39.850 38.460 0.226 0.000 1.338 9 Y HN -0.121 nan 8.280 nan 0.000 0.453 10 R N 4.922 125.078 120.500 -0.573 0.000 2.515 10 R HA 0.396 4.736 4.340 0.000 0.000 0.278 10 R C -2.286 173.734 176.300 -0.467 0.000 1.107 10 R CA -0.577 55.291 56.100 -0.388 0.000 0.945 10 R CB 1.262 31.463 30.300 -0.164 0.000 1.219 10 R HN 0.730 nan 8.270 nan 0.000 0.434 11 N N 5.310 123.876 118.700 -0.224 0.000 2.491 11 N HA 0.309 5.049 4.740 0.000 0.000 0.274 11 N C -2.305 173.292 175.510 0.144 0.000 1.023 11 N CA -2.085 50.963 53.050 -0.004 0.000 0.902 11 N CB 2.307 40.973 38.487 0.299 0.000 1.267 11 N HN 0.336 nan 8.380 nan 0.000 0.503 12 P HA 0.057 nan 4.420 nan 0.000 0.220 12 P C 0.051 177.449 177.300 0.164 0.000 1.148 12 P CA 0.624 63.796 63.100 0.119 0.000 0.803 12 P CB 0.241 31.982 31.700 0.068 0.000 0.782 13 L N -2.452 118.865 121.223 0.156 0.000 3.597 13 L HA -0.261 4.079 4.340 0.000 0.000 0.440 13 L C 1.114 178.176 176.870 0.321 0.000 1.277 13 L CA 0.194 55.158 54.840 0.207 0.000 0.852 13 L CB -1.340 40.819 42.059 0.166 0.000 1.708 13 L HN 0.186 nan 8.230 nan 0.000 0.885 14 R N -0.751 119.880 120.500 0.217 0.000 2.254 14 R HA 0.181 4.521 4.340 0.000 0.000 0.193 14 R C 0.864 177.238 176.300 0.124 0.000 0.929 14 R CA 0.893 57.141 56.100 0.247 0.000 1.038 14 R CB 0.766 31.155 30.300 0.148 0.000 1.009 14 R HN 0.571 nan 8.270 nan 0.000 0.512 15 S N -1.076 114.419 115.700 -0.342 0.000 2.638 15 S HA 0.315 4.785 4.470 0.000 0.000 0.274 15 S C 0.194 173.911 174.600 -1.471 0.000 1.157 15 S CA -1.037 56.642 58.200 -0.869 0.000 0.826 15 S CB 2.330 65.335 63.200 -0.325 0.000 1.139 15 S HN -0.085 nan 8.310 nan 0.000 0.474 16 K N 1.122 120.756 120.400 -1.276 0.000 2.113 16 K HA -0.133 4.187 4.320 0.000 0.000 0.208 16 K C 2.285 178.682 176.600 -0.339 0.000 1.047 16 K CA 1.923 57.788 56.287 -0.702 0.000 0.928 16 K CB -0.529 31.799 32.500 -0.287 0.000 0.716 16 K HN 0.765 nan 8.250 nan 0.000 0.446 17 S N 1.325 116.863 115.700 -0.270 0.000 2.442 17 S HA -0.165 4.305 4.470 0.000 0.000 0.236 17 S C 1.390 175.932 174.600 -0.097 0.000 1.007 17 S CA 1.355 59.477 58.200 -0.130 0.000 0.965 17 S CB -0.204 62.938 63.200 -0.096 0.000 0.773 17 S HN 0.174 nan 8.310 nan 0.000 0.504 18 D N 1.602 121.905 120.400 -0.162 0.000 2.219 18 D HA -0.022 4.618 4.640 0.000 0.000 0.205 18 D C 1.589 177.812 176.300 -0.129 0.000 0.970 18 D CA 1.365 55.312 54.000 -0.088 0.000 0.851 18 D CB 0.016 40.768 40.800 -0.080 0.000 0.943 18 D HN 0.610 nan 8.370 nan 0.000 0.488 19 V N -1.872 117.921 119.914 -0.201 0.000 3.006 19 V HA 0.239 4.359 4.120 0.000 0.000 0.357 19 V C 1.642 177.756 176.094 0.033 0.000 1.377 19 V CA -0.536 61.514 62.300 -0.417 0.000 1.198 19 V CB 0.338 31.932 31.823 -0.381 0.000 1.216 19 V HN -0.138 nan 8.190 nan 0.000 0.520 20 K N 1.365 121.814 120.400 0.082 0.000 2.032 20 K HA -0.260 4.061 4.320 0.000 0.000 0.218 20 K C 1.193 177.898 176.600 0.175 0.000 1.054 20 K CA 2.533 58.888 56.287 0.113 0.000 0.941 20 K CB -0.083 32.467 32.500 0.084 0.000 0.720 20 K HN 0.583 nan 8.250 nan 0.000 0.449 21 D N -0.662 119.886 120.400 0.248 0.000 2.358 21 D HA 0.015 4.655 4.640 0.000 0.000 0.224 21 D C -0.428 175.999 176.300 0.213 0.000 1.123 21 D CA -0.004 54.107 54.000 0.185 0.000 0.833 21 D CB 0.001 40.870 40.800 0.114 0.000 0.946 21 D HN 0.165 nan 8.370 nan 0.000 0.505 22 W N 1.745 123.029 121.300 -0.026 0.000 2.150 22 W HA 0.236 4.896 4.660 0.000 0.000 0.341 22 W C 1.367 177.855 176.519 -0.052 0.000 1.276 22 W CA -0.326 56.933 57.345 -0.143 0.000 1.238 22 W CB 0.651 29.831 29.460 -0.467 0.000 1.128 22 W HN -0.327 nan 8.180 nan 0.000 0.581 26 G N 0.537 109.479 108.800 0.235 0.000 2.408 26 G HA2 0.124 4.085 3.960 0.000 0.000 0.682 26 G HA3 0.124 4.085 3.960 0.000 0.000 0.682 26 G C 0.131 175.126 174.900 0.157 0.000 1.303 26 G CA -0.493 44.752 45.100 0.242 0.000 0.966 26 G HN 0.607 nan 8.290 nan 0.000 0.560 27 G N 0.214 109.118 108.800 0.173 0.000 3.455 27 G HA2 0.602 4.562 3.960 0.000 0.000 0.250 27 G HA3 0.602 4.562 3.960 0.000 0.000 0.250 27 G C 0.851 175.774 174.900 0.037 0.000 1.071 27 G CA 1.149 46.304 45.100 0.092 0.000 1.812 27 G HN 1.452 nan 8.290 nan 0.000 0.643 28 G N -0.622 108.036 108.800 -0.237 0.000 2.503 28 G HA2 0.469 4.429 3.960 0.000 0.000 0.257 28 G HA3 0.469 4.429 3.960 0.000 0.000 0.257 28 G C -0.394 174.185 174.900 -0.534 0.000 1.214 28 G CA -0.449 44.197 45.100 -0.756 0.000 0.839 28 G HN 0.418 nan 8.290 nan 0.000 0.559 29 Q N 0.440 119.956 119.800 -0.474 0.000 2.331 29 Q HA 0.528 4.868 4.340 0.000 0.000 0.267 29 Q C -0.788 174.987 176.000 -0.375 0.000 1.006 29 Q CA -0.613 54.998 55.803 -0.320 0.000 0.818 29 Q CB 1.470 30.103 28.738 -0.176 0.000 1.276 29 Q HN 0.496 nan 8.270 nan 0.000 0.450 30 I N 2.090 122.451 120.570 -0.348 0.000 2.412 30 I HA 0.450 4.621 4.170 0.000 0.000 0.296 30 I C -0.279 175.690 176.117 -0.246 0.000 0.987 30 I CA -0.404 60.677 61.300 -0.364 0.000 1.180 30 I CB 1.960 39.748 38.000 -0.353 0.000 1.340 30 I HN 0.490 nan 8.210 nan 0.000 0.455 31 S N 4.799 120.298 115.700 -0.335 0.000 2.556 31 S HA 0.604 5.075 4.470 0.000 0.000 0.271 31 S C -0.906 173.443 174.600 -0.419 0.000 1.135 31 S CA -0.430 57.627 58.200 -0.238 0.000 0.858 31 S CB 1.084 64.156 63.200 -0.214 0.000 1.114 31 S HN 0.419 nan 8.310 nan 0.000 0.468 32 F N 1.596 121.502 119.950 -0.074 0.000 2.841 32 F HA 0.343 4.871 4.527 0.001 0.000 0.358 32 F C 0.661 176.403 175.800 -0.098 0.000 1.261 32 F CA -0.712 57.275 58.000 -0.021 0.000 1.233 32 F CB 0.587 39.562 39.000 -0.042 0.000 1.008 32 F HN 0.563 nan 8.300 nan 0.000 0.507 33 D N 1.401 121.714 120.400 -0.146 0.000 2.472 33 D HA -0.093 4.547 4.640 0.000 0.000 0.237 33 D C 0.560 176.854 176.300 -0.009 0.000 1.141 33 D CA 1.236 55.105 54.000 -0.218 0.000 0.875 33 D CB 0.599 41.100 40.800 -0.497 0.000 1.192 33 D HN 0.347 nan 8.370 nan 0.000 0.450 34 D N 2.528 122.905 120.400 -0.038 0.000 2.911 34 D HA -0.238 4.402 4.640 0.000 0.000 0.227 34 D C -0.149 176.249 176.300 0.162 0.000 1.164 34 D CA 0.701 54.742 54.000 0.068 0.000 0.782 34 D CB -1.229 39.652 40.800 0.134 0.000 1.094 34 D HN 0.643 nan 8.370 nan 0.000 0.425 35 H N -2.057 117.101 119.070 0.147 0.000 2.692 35 H HA -0.180 4.376 4.556 0.000 0.000 0.316 35 H C 0.195 175.650 175.328 0.211 0.000 1.176 35 H CA 1.447 57.596 56.048 0.169 0.000 1.142 35 H CB -1.903 27.915 29.762 0.093 0.000 1.475 35 H HN 0.496 nan 8.280 nan 0.000 0.423 36 S N -0.847 115.048 115.700 0.324 0.000 2.537 36 S HA 0.457 4.928 4.470 0.000 0.000 0.270 36 S C -0.412 174.251 174.600 0.103 0.000 1.142 36 S CA -1.259 57.073 58.200 0.221 0.000 0.870 36 S CB 2.798 66.051 63.200 0.088 0.000 1.112 36 S HN 0.194 nan 8.310 nan 0.000 0.466 37 L N 3.663 124.853 121.223 -0.054 0.000 2.433 37 L HA 0.348 4.688 4.340 0.000 0.000 0.275 37 L C -0.447 176.269 176.870 -0.257 0.000 1.128 37 L CA 0.718 55.313 54.840 -0.409 0.000 0.875 37 L CB -0.576 41.325 42.059 -0.263 0.000 1.171 37 L HN 0.783 nan 8.230 nan 0.000 0.463 38 H N 6.854 125.694 119.070 -0.383 0.000 2.504 38 H HA 0.377 4.934 4.556 0.000 0.000 0.322 38 H C -0.823 174.381 175.328 -0.207 0.000 1.055 38 H CA -0.680 55.247 56.048 -0.202 0.000 1.231 38 H CB 1.407 31.053 29.762 -0.193 0.000 1.417 38 H HN 0.532 nan 8.280 nan 0.000 0.472 39 L N 3.333 124.574 121.223 0.030 0.000 2.313 39 L HA 0.284 4.624 4.340 0.000 0.000 0.283 39 L C 0.259 177.144 176.870 0.026 0.000 1.013 39 L CA -0.393 54.436 54.840 -0.018 0.000 0.816 39 L CB 1.515 43.665 42.059 0.151 0.000 1.236 39 L HN 0.626 nan 8.230 nan 0.000 0.419 40 S N 1.031 116.671 115.700 -0.100 0.000 2.911 40 S HA 0.644 5.114 4.470 0.000 0.000 0.319 40 S C -0.877 173.572 174.600 -0.251 0.000 1.154 40 S CA -0.939 57.234 58.200 -0.046 0.000 0.857 40 S CB 2.066 65.279 63.200 0.021 0.000 1.279 40 S HN 0.538 nan 8.310 nan 0.000 0.593 41 H N -0.201 118.933 119.070 0.106 0.000 2.768 41 H HA 0.424 4.980 4.556 0.000 0.000 0.371 41 H C 0.866 176.215 175.328 0.036 0.000 1.151 41 H CA -0.374 55.738 56.048 0.106 0.000 1.165 41 H CB 2.048 31.890 29.762 0.134 0.000 1.722 41 H HN 0.553 nan 8.280 nan 0.000 0.543 42 V N -0.384 119.602 119.914 0.121 0.000 2.871 42 V HA 0.057 4.177 4.120 0.000 0.000 0.256 42 V C 0.473 176.602 176.094 0.058 0.000 1.082 42 V CA 1.237 63.570 62.300 0.055 0.000 1.105 42 V CB -0.196 31.640 31.823 0.021 0.000 0.713 42 V HN 0.587 nan 8.190 nan 0.000 0.473 43 Q N -0.811 119.035 119.800 0.077 0.000 2.501 43 Q HA 0.302 4.642 4.340 0.000 0.000 0.288 43 Q C -0.357 175.647 176.000 0.007 0.000 1.051 43 Q CA -0.589 55.233 55.803 0.031 0.000 0.788 43 Q CB 2.035 30.776 28.738 0.005 0.000 1.469 43 Q HN 0.068 nan 8.270 nan 0.000 0.416 44 D N 0.683 121.070 120.400 -0.021 0.000 2.265 44 D HA -0.126 4.514 4.640 0.000 0.000 0.208 44 D C 0.262 176.490 176.300 -0.119 0.000 0.977 44 D CA 1.399 55.369 54.000 -0.050 0.000 0.871 44 D CB 0.449 41.235 40.800 -0.025 0.000 0.925 44 D HN 0.317 nan 8.370 nan 0.000 0.485 45 E N -0.745 119.345 120.200 -0.182 0.000 2.789 45 E HA 0.276 4.626 4.350 0.000 0.000 0.208 45 E C -0.216 175.993 176.600 -0.652 0.000 0.988 45 E CA -0.175 55.963 56.400 -0.436 0.000 1.092 45 E CB 0.710 30.268 29.700 -0.236 0.000 1.066 45 E HN 0.022 nan 8.360 nan 0.000 0.465 46 A N 2.142 124.781 122.820 -0.301 0.000 3.063 46 A HA 0.120 4.440 4.320 0.000 0.000 0.263 46 A C -0.035 177.630 177.584 0.136 0.000 1.736 46 A CA -0.353 51.648 52.037 -0.060 0.000 1.408 46 A CB -0.756 18.312 19.000 0.112 0.000 1.108 46 A HN 0.058 nan 8.150 nan 0.000 0.621 47 H N 0.715 119.865 119.070 0.133 0.000 2.771 47 H HA 0.457 5.013 4.556 0.000 0.000 0.364 47 H C -0.113 175.340 175.328 0.207 0.000 1.133 47 H CA 0.377 56.471 56.048 0.078 0.000 1.423 47 H CB 0.283 30.027 29.762 -0.031 0.000 1.425 47 H HN 0.629 nan 8.280 nan 0.000 0.606 48 F N -1.727 118.364 119.950 0.236 0.000 2.745 48 F HA 0.615 5.142 4.527 0.000 0.000 0.316 48 F C -1.752 174.042 175.800 -0.010 0.000 1.155 48 F CA -1.193 56.876 58.000 0.115 0.000 0.937 48 F CB 0.682 39.729 39.000 0.078 0.000 1.361 48 F HN 0.166 nan 8.300 nan 0.000 0.472 49 V N 2.027 122.154 119.914 0.354 0.000 2.569 49 V HA 0.412 4.532 4.120 0.000 0.000 0.301 49 V C -1.692 174.531 176.094 0.215 0.000 1.044 49 V CA -0.461 61.830 62.300 -0.014 0.000 0.874 49 V CB 1.659 33.107 31.823 -0.624 0.000 1.002 49 V HN 0.729 nan 8.190 nan 0.000 0.424 50 F N 5.191 125.175 119.950 0.057 0.000 2.347 50 F HA 0.668 5.195 4.527 0.000 0.000 0.366 50 F C -0.750 175.110 175.800 0.100 0.000 1.107 50 F CA -1.788 56.296 58.000 0.140 0.000 1.058 50 F CB 0.818 39.928 39.000 0.184 0.000 1.236 50 F HN 0.469 nan 8.300 nan 0.000 0.456 51 W N 5.629 126.977 121.300 0.080 0.000 2.376 51 W HA 0.481 5.141 4.660 -0.000 0.000 0.322 51 W C -0.118 175.994 176.519 -0.678 0.000 1.160 51 W CA -0.707 56.562 57.345 -0.127 0.000 1.218 51 W CB 0.952 30.539 29.460 0.212 0.000 1.205 51 W HN 0.609 nan 8.180 nan 0.000 0.559 52 C N 6.933 125.826 119.300 -0.678 0.000 2.527 52 C HA 0.275 4.735 4.460 0.000 0.000 0.396 52 C C -0.275 174.452 174.990 -0.438 0.000 1.289 52 C CA -1.845 56.359 59.018 -1.355 0.000 2.047 52 C CB 0.465 27.775 27.740 -0.717 0.000 2.568 52 C HN 0.589 nan 8.230 nan 0.000 0.573 53 P HA 0.008 nan 4.420 nan 0.000 0.231 53 P C 0.033 177.266 177.300 -0.112 0.000 1.168 53 P CA 1.021 64.056 63.100 -0.108 0.000 0.779 53 P CB 0.057 31.666 31.700 -0.152 0.000 0.844 54 E N 0.705 120.703 120.200 -0.337 0.000 2.360 54 E HA 0.147 4.497 4.350 0.000 0.000 0.269 54 E C 0.042 176.195 176.600 -0.745 0.000 1.022 54 E CA 0.269 56.312 56.400 -0.595 0.000 0.887 54 E CB 0.280 29.383 29.700 -0.994 0.000 0.990 54 E HN -0.034 nan 8.360 nan 0.000 0.426 55 T N 3.872 118.101 114.554 -0.542 0.000 2.749 55 T HA 0.328 4.678 4.350 0.000 0.000 0.295 55 T C -0.105 174.309 174.700 -0.476 0.000 0.936 55 T CA -0.218 61.653 62.100 -0.380 0.000 1.060 55 T CB -0.165 68.584 68.868 -0.198 0.000 0.904 55 T HN 0.154 nan 8.240 nan 0.000 0.500 56 F N 5.297 125.234 119.950 -0.022 0.000 2.425 56 F HA 0.451 4.978 4.527 0.000 0.000 0.331 56 F C -1.503 174.316 175.800 0.032 0.000 1.085 56 F CA -2.373 55.628 58.000 0.001 0.000 1.028 56 F CB 1.126 40.136 39.000 0.016 0.000 1.177 56 F HN 0.349 nan 8.300 nan 0.000 0.487 57 P HA 0.065 nan 4.420 nan 0.000 0.279 57 P C -0.953 176.451 177.300 0.173 0.000 1.282 57 P CA -0.317 62.877 63.100 0.156 0.000 0.788 57 P CB 0.992 32.768 31.700 0.127 0.000 1.139 58 D N -1.354 119.130 120.400 0.140 0.000 2.383 58 D HA 0.322 4.962 4.640 0.000 0.000 0.248 58 D C 0.578 176.963 176.300 0.142 0.000 1.170 58 D CA 0.697 54.784 54.000 0.145 0.000 0.977 58 D CB -0.090 40.784 40.800 0.123 0.000 1.120 58 D HN 0.663 nan 8.370 nan 0.000 0.481 59 G N 1.101 109.990 108.800 0.147 0.000 2.417 59 G HA2 -0.114 3.846 3.960 0.000 0.000 0.291 59 G HA3 -0.114 3.846 3.960 0.000 0.000 0.291 59 G C 0.140 175.124 174.900 0.139 0.000 1.094 59 G CA 0.629 45.819 45.100 0.151 0.000 1.146 59 G HN 0.672 nan 8.290 nan 0.000 0.519 60 I N -2.546 118.092 120.570 0.114 0.000 3.074 60 I HA 0.860 5.030 4.170 0.000 0.000 0.310 60 I C -0.207 175.944 176.117 0.056 0.000 1.153 60 I CA -2.045 59.313 61.300 0.095 0.000 0.993 60 I CB 2.268 40.314 38.000 0.078 0.000 1.237 60 I HN -0.011 nan 8.210 nan 0.000 0.443 61 I N 3.596 124.213 120.570 0.077 0.000 2.410 61 I HA 0.429 4.599 4.170 0.000 0.000 0.286 61 I C -0.818 175.362 176.117 0.105 0.000 1.009 61 I CA -0.971 60.371 61.300 0.069 0.000 1.111 61 I CB 2.034 40.083 38.000 0.080 0.000 1.262 61 I HN 0.292 nan 8.210 nan 0.000 0.443 62 V N 5.053 125.034 119.914 0.111 0.000 2.398 62 V HA 0.546 4.666 4.120 0.000 0.000 0.286 62 V C 0.242 176.580 176.094 0.407 0.000 1.026 62 V CA -0.348 62.083 62.300 0.218 0.000 0.868 62 V CB 1.657 33.588 31.823 0.180 0.000 0.982 62 V HN 0.865 nan 8.190 nan 0.000 0.443 63 T N 1.186 116.036 114.554 0.493 0.000 2.906 63 T HA 0.870 5.220 4.350 0.000 0.000 0.295 63 T C -1.120 174.064 174.700 0.807 0.000 1.061 63 T CA -0.762 61.630 62.100 0.486 0.000 1.000 63 T CB 2.155 71.174 68.868 0.251 0.000 1.103 63 T HN 1.072 nan 8.240 nan 0.000 0.486 64 W N 0.076 121.576 121.300 0.334 0.000 3.161 64 W HA 0.644 5.304 4.660 0.000 0.000 0.314 64 W C -2.278 174.425 176.519 0.307 0.000 1.245 64 W CA -0.840 56.747 57.345 0.404 0.000 1.191 64 W CB 0.401 30.211 29.460 0.583 0.000 1.392 64 W HN 0.524 nan 8.180 nan 0.000 0.568 65 D N 2.096 122.738 120.400 0.404 0.000 2.225 65 D HA 0.442 5.082 4.640 0.000 0.000 0.248 65 D C -1.392 175.117 176.300 0.349 0.000 1.096 65 D CA 0.118 54.249 54.000 0.218 0.000 0.863 65 D CB 1.192 42.088 40.800 0.160 0.000 1.156 65 D HN 0.392 nan 8.370 nan 0.000 0.450 66 F N 1.193 121.171 119.950 0.047 0.000 2.529 66 F HA 0.515 5.042 4.527 0.000 0.000 0.320 66 F C -0.962 174.833 175.800 -0.007 0.000 1.118 66 F CA -0.618 57.395 58.000 0.022 0.000 0.915 66 F CB 1.555 40.623 39.000 0.113 0.000 1.161 66 F HN 0.108 nan 8.300 nan 0.000 0.445 67 S N 7.216 122.336 115.700 -0.966 0.000 2.756 67 S HA 0.407 4.877 4.470 0.000 0.000 0.303 67 S C -2.958 170.977 174.600 -1.108 0.000 1.135 67 S CA -1.155 56.580 58.200 -0.776 0.000 1.066 67 S CB 1.740 64.681 63.200 -0.430 0.000 1.008 67 S HN 0.418 nan 8.310 nan 0.000 0.482 68 P HA 0.315 nan 4.420 nan 0.000 0.281 68 P C 0.055 177.073 177.300 -0.470 0.000 1.286 68 P CA -0.427 62.120 63.100 -0.921 0.000 0.772 68 P CB 0.789 31.839 31.700 -1.083 0.000 0.862 69 I N 1.875 122.236 120.570 -0.348 0.000 3.039 69 I HA 0.243 4.413 4.170 0.000 0.000 0.270 69 I C 0.979 177.052 176.117 -0.074 0.000 1.150 69 I CA 0.914 62.112 61.300 -0.171 0.000 1.448 69 I CB -0.464 37.460 38.000 -0.127 0.000 1.197 69 I HN 0.420 nan 8.210 nan 0.000 0.450 70 E N 1.136 121.308 120.200 -0.047 0.000 2.335 70 E HA 0.345 4.695 4.350 0.000 0.000 0.280 70 E C -1.144 175.514 176.600 0.096 0.000 0.918 70 E CA -0.437 55.982 56.400 0.032 0.000 0.765 70 E CB 2.034 31.755 29.700 0.035 0.000 1.218 70 E HN 0.230 nan 8.360 nan 0.000 0.425 71 Q N 2.465 122.348 119.800 0.139 0.000 2.495 71 Q HA 0.715 5.055 4.340 0.000 0.000 0.283 71 Q C -2.417 173.628 176.000 0.075 0.000 1.097 71 Q CA -2.050 53.857 55.803 0.173 0.000 0.836 71 Q CB 1.311 30.196 28.738 0.245 0.000 1.426 71 Q HN 0.204 nan 8.270 nan 0.000 0.459 72 P HA 0.456 nan 4.420 nan 0.000 0.270 72 P C -0.653 176.652 177.300 0.009 0.000 1.223 72 P CA 0.232 63.328 63.100 -0.007 0.000 0.785 72 P CB 0.497 32.155 31.700 -0.070 0.000 0.923 73 G N -0.590 108.199 108.800 -0.018 0.000 2.321 73 G HA2 0.448 4.408 3.960 0.000 0.000 0.298 73 G HA3 0.448 4.408 3.960 0.000 0.000 0.298 73 G C -2.482 172.423 174.900 0.007 0.000 1.385 73 G CA -0.636 44.459 45.100 -0.008 0.000 0.856 73 G HN 0.707 nan 8.290 nan 0.000 0.584 74 L N -0.862 120.343 121.223 -0.030 0.000 2.506 74 L HA 0.793 5.133 4.340 0.000 0.000 0.257 74 L C -0.538 176.260 176.870 -0.120 0.000 0.964 74 L CA -0.631 54.168 54.840 -0.068 0.000 0.836 74 L CB 1.766 43.701 42.059 -0.206 0.000 1.384 74 L HN 0.879 nan 8.230 nan 0.000 0.410 78 F N 5.287 125.141 119.950 -0.160 0.000 2.422 78 F HA 0.786 5.313 4.527 0.000 0.000 0.333 78 F C -0.042 175.913 175.800 0.258 0.000 1.095 78 F CA -0.069 57.952 58.000 0.035 0.000 1.038 78 F CB 1.441 40.361 39.000 -0.134 0.000 1.156 78 F HN 0.389 nan 8.300 nan 0.000 0.483 79 F N -0.054 120.036 119.950 0.234 0.000 2.662 79 F HA 0.685 5.212 4.527 0.000 0.000 0.312 79 F C 0.064 175.996 175.800 0.220 0.000 1.113 79 F CA -1.670 56.447 58.000 0.195 0.000 0.951 79 F CB 1.411 40.462 39.000 0.085 0.000 1.344 79 F HN 0.621 nan 8.300 nan 0.000 0.462 80 A N 0.072 123.081 122.820 0.316 0.000 2.822 80 A HA 0.142 4.463 4.320 0.000 0.000 0.287 80 A C 0.151 177.795 177.584 0.100 0.000 1.479 80 A CA 0.611 52.751 52.037 0.171 0.000 0.779 80 A CB -2.253 16.814 19.000 0.113 0.000 1.022 80 A HN 2.193 nan 8.150 nan 0.000 0.532 81 A N -0.632 122.263 122.820 0.125 0.000 2.289 81 A HA 0.934 5.254 4.320 0.000 0.000 0.298 81 A C 0.546 178.047 177.584 -0.139 0.000 1.208 81 A CA 0.790 52.845 52.037 0.030 0.000 0.845 81 A CB 0.584 19.641 19.000 0.095 0.000 1.125 81 A HN 2.453 nan 8.150 nan 0.000 0.517 82 A N 1.674 124.407 122.820 -0.146 0.000 2.586 82 A HA 0.783 5.103 4.320 0.000 0.000 0.290 82 A C 0.215 177.700 177.584 -0.164 0.000 1.086 82 A CA -0.130 51.791 52.037 -0.193 0.000 0.665 82 A CB 0.181 19.108 19.000 -0.121 0.000 1.279 82 A HN 2.029 nan 8.150 nan 0.000 0.423 83 G N -0.608 108.090 108.800 -0.170 0.000 2.614 83 G HA2 0.424 4.384 3.960 0.000 0.000 0.239 83 G HA3 0.424 4.384 3.960 0.000 0.000 0.239 83 G C 0.764 175.617 174.900 -0.079 0.000 1.240 83 G CA -0.128 44.893 45.100 -0.132 0.000 0.842 83 G HN 0.707 nan 8.290 nan 0.000 0.584 84 I N 0.025 120.559 120.570 -0.061 0.000 2.567 84 I HA -0.125 4.045 4.170 0.000 0.000 0.257 84 I C 2.377 178.480 176.117 -0.023 0.000 1.184 84 I CA 1.079 62.362 61.300 -0.029 0.000 1.451 84 I CB -0.049 37.938 38.000 -0.021 0.000 1.089 84 I HN 0.439 nan 8.210 nan 0.000 0.441 85 R N 0.442 120.921 120.500 -0.036 0.000 2.466 85 R HA 0.229 4.569 4.340 0.000 0.000 0.279 85 R C 1.101 177.381 176.300 -0.033 0.000 0.976 85 R CA 0.528 56.611 56.100 -0.028 0.000 1.081 85 R CB 0.647 30.929 30.300 -0.029 0.000 1.215 85 R HN 0.391 nan 8.270 nan 0.000 0.546 86 G N 1.436 110.211 108.800 -0.042 0.000 2.157 86 G HA2 -0.283 3.677 3.960 0.000 0.000 0.248 86 G HA3 -0.283 3.677 3.960 0.000 0.000 0.248 86 G C -0.245 174.615 174.900 -0.067 0.000 0.979 86 G CA -0.172 44.901 45.100 -0.046 0.000 0.650 86 G HN 0.353 nan 8.290 nan 0.000 0.529 87 E N 0.660 120.811 120.200 -0.082 0.000 2.404 87 E HA 0.435 4.785 4.350 0.000 0.000 0.261 87 E C 0.341 176.854 176.600 -0.146 0.000 1.074 87 E CA -0.101 56.240 56.400 -0.099 0.000 0.917 87 E CB 0.642 30.283 29.700 -0.098 0.000 0.965 87 E HN 0.404 nan 8.360 nan 0.000 0.433 88 D N 1.040 121.353 120.400 -0.145 0.000 2.455 88 D HA -0.084 4.556 4.640 0.000 0.000 0.241 88 D C 0.692 176.794 176.300 -0.330 0.000 1.138 88 D CA -0.150 53.728 54.000 -0.203 0.000 0.877 88 D CB 0.574 41.297 40.800 -0.129 0.000 1.187 88 D HN 0.341 nan 8.370 nan 0.000 0.451 89 L N 3.683 124.565 121.223 -0.569 0.000 2.263 89 L HA -0.088 4.252 4.340 0.000 0.000 0.216 89 L C 0.794 177.130 176.870 -0.890 0.000 1.111 89 L CA 1.592 55.912 54.840 -0.868 0.000 0.773 89 L CB -0.287 40.952 42.059 -1.367 0.000 0.906 89 L HN 0.530 nan 8.230 nan 0.000 0.439 90 F N -1.703 118.105 119.950 -0.238 0.000 2.639 90 F HA 0.257 4.784 4.527 0.000 0.000 0.302 90 F C 0.880 176.605 175.800 -0.126 0.000 1.097 90 F CA -1.374 56.516 58.000 -0.184 0.000 1.294 90 F CB -0.642 38.259 39.000 -0.164 0.000 1.027 90 F HN -0.068 nan 8.300 nan 0.000 0.550 91 D N 3.671 124.050 120.400 -0.035 0.000 2.458 91 D HA 0.000 4.640 4.640 0.000 0.000 0.243 91 D C -1.310 174.978 176.300 -0.021 0.000 1.146 91 D CA -1.174 52.808 54.000 -0.029 0.000 0.877 91 D CB 1.598 42.359 40.800 -0.064 0.000 1.176 91 D HN 0.043 nan 8.370 nan 0.000 0.461 92 P HA -0.154 nan 4.420 nan 0.000 0.223 92 P C 1.143 178.429 177.300 -0.023 0.000 1.144 92 P CA 0.766 63.860 63.100 -0.009 0.000 0.783 92 P CB 0.079 31.776 31.700 -0.005 0.000 0.771 93 S N -1.025 114.655 115.700 -0.033 0.000 2.481 93 S HA -0.020 4.450 4.470 0.000 0.000 0.231 93 S C 1.053 175.623 174.600 -0.051 0.000 0.996 93 S CA 0.086 58.263 58.200 -0.038 0.000 0.942 93 S CB -1.084 62.093 63.200 -0.039 0.000 0.768 93 S HN 0.078 nan 8.310 nan 0.000 0.520 94 L N 2.020 123.204 121.223 -0.065 0.000 2.375 94 L HA 0.390 4.730 4.340 0.000 0.000 0.271 94 L C 0.864 177.688 176.870 -0.076 0.000 1.107 94 L CA -0.895 53.894 54.840 -0.086 0.000 0.806 94 L CB 0.532 42.515 42.059 -0.125 0.000 1.146 94 L HN 0.087 nan 8.230 nan 0.000 0.447 95 R N 1.749 122.197 120.500 -0.086 0.000 2.698 95 R HA 0.069 4.409 4.340 0.000 0.000 0.266 95 R C -0.233 176.018 176.300 -0.082 0.000 1.026 95 R CA -0.209 55.844 56.100 -0.079 0.000 1.102 95 R CB 0.287 30.533 30.300 -0.090 0.000 0.978 95 R HN 0.475 nan 8.270 nan 0.000 0.436 96 K N 2.730 123.099 120.400 -0.053 0.000 2.414 96 K HA 0.040 4.360 4.320 0.000 0.000 0.272 96 K C 0.167 176.735 176.600 -0.053 0.000 0.993 96 K CA 0.485 56.754 56.287 -0.031 0.000 0.964 96 K CB 0.509 33.006 32.500 -0.006 0.000 0.925 96 K HN 0.346 nan 8.250 nan 0.000 0.487 97 R N 0.470 120.957 120.500 -0.022 0.000 2.670 97 R HA 0.231 4.571 4.340 0.000 0.000 0.289 97 R C 0.106 176.475 176.300 0.114 0.000 0.965 97 R CA -0.577 55.500 56.100 -0.038 0.000 0.899 97 R CB 1.793 32.014 30.300 -0.132 0.000 1.173 97 R HN 0.776 nan 8.270 nan 0.000 0.456 98 T N -2.322 112.325 114.554 0.156 0.000 3.275 98 T HA 0.253 4.604 4.350 0.000 0.000 0.298 98 T C 1.003 175.878 174.700 0.293 0.000 0.988 98 T CA 0.179 62.401 62.100 0.203 0.000 0.936 98 T CB 0.791 69.736 68.868 0.128 0.000 1.159 98 T HN 0.859 nan 8.240 nan 0.000 0.519 99 G N 1.339 110.420 108.800 0.469 0.000 2.176 99 G HA2 -0.241 3.719 3.960 0.000 0.000 0.253 99 G HA3 -0.241 3.719 3.960 0.000 0.000 0.253 99 G C 0.097 175.251 174.900 0.424 0.000 0.979 99 G CA 0.034 45.400 45.100 0.443 0.000 0.641 99 G HN 0.738 nan 8.290 nan 0.000 0.530 100 T N 1.198 116.001 114.554 0.416 0.000 2.729 100 T HA 0.351 4.701 4.350 0.000 0.000 0.296 100 T C 1.006 175.956 174.700 0.417 0.000 0.928 100 T CA -0.113 62.179 62.100 0.320 0.000 1.045 100 T CB 1.251 70.226 68.868 0.178 0.000 0.902 100 T HN 0.264 nan 8.240 nan 0.000 0.500 101 Y N 5.907 126.338 120.300 0.218 0.000 2.096 101 Y HA -0.157 4.393 4.550 0.000 0.000 0.276 101 Y C -0.910 174.913 175.900 -0.129 0.000 1.209 101 Y CA 1.410 59.623 58.100 0.189 0.000 1.137 101 Y CB -1.583 36.981 38.460 0.174 0.000 0.956 101 Y HN 0.541 nan 8.280 nan 0.000 0.506 102 P HA -0.154 nan 4.420 nan 0.000 0.221 102 P C 1.063 178.052 177.300 -0.518 0.000 1.145 102 P CA 2.224 64.847 63.100 -0.797 0.000 0.795 102 P CB -0.141 31.376 31.700 -0.304 0.000 0.775 103 E N -2.207 117.817 120.200 -0.292 0.000 2.268 103 E HA -0.163 4.187 4.350 0.000 0.000 0.195 103 E C 1.177 177.441 176.600 -0.560 0.000 0.995 103 E CA 0.966 57.126 56.400 -0.400 0.000 0.836 103 E CB -0.375 29.052 29.700 -0.456 0.000 0.763 103 E HN 0.471 nan 8.360 nan 0.000 0.491 104 Y N -0.836 119.347 120.300 -0.194 0.000 2.441 104 Y HA 0.008 4.558 4.550 0.000 0.000 0.288 104 Y C 2.195 178.030 175.900 -0.109 0.000 1.118 104 Y CA 1.047 59.077 58.100 -0.117 0.000 1.215 104 Y CB 0.007 38.460 38.460 -0.012 0.000 1.118 104 Y HN 0.222 nan 8.280 nan 0.000 0.547 105 H N -3.580 115.457 119.070 -0.055 0.000 2.595 105 H HA 0.372 4.928 4.556 0.000 0.000 0.265 105 H C 0.406 175.680 175.328 -0.090 0.000 0.953 105 H CA 0.476 56.475 56.048 -0.082 0.000 1.197 105 H CB 0.012 29.677 29.762 -0.162 0.000 1.438 105 H HN -0.060 nan 8.280 nan 0.000 0.531 106 S N 0.112 115.750 115.700 -0.102 0.000 2.794 106 S HA 0.477 4.947 4.470 0.000 0.000 0.244 106 S C 0.545 175.079 174.600 -0.111 0.000 1.045 106 S CA -0.285 57.892 58.200 -0.038 0.000 1.114 106 S CB 0.800 64.004 63.200 0.007 0.000 1.085 106 S HN 0.785 nan 8.310 nan 0.000 0.488 107 G N 1.815 110.540 108.800 -0.126 0.000 3.247 107 G HA2 0.431 4.391 3.960 0.000 0.000 0.163 107 G HA3 0.431 4.391 3.960 0.000 0.000 0.163 107 G C -0.556 174.284 174.900 -0.100 0.000 1.206 107 G CA -0.387 44.629 45.100 -0.141 0.000 0.918 107 G HN 0.374 nan 8.290 nan 0.000 0.625 108 D N -0.421 119.908 120.400 -0.118 0.000 2.559 108 D HA 0.192 4.832 4.640 0.000 0.000 0.234 108 D C 0.565 176.805 176.300 -0.099 0.000 1.226 108 D CA -0.387 53.557 54.000 -0.092 0.000 0.830 108 D CB -0.257 40.489 40.800 -0.090 0.000 1.028 108 D HN 0.561 nan 8.370 nan 0.000 0.492 109 I N -4.123 116.388 120.570 -0.097 0.000 3.042 109 I HA 0.631 4.801 4.170 0.000 0.000 0.310 109 I C -1.095 175.009 176.117 -0.022 0.000 1.117 109 I CA -1.085 60.160 61.300 -0.091 0.000 1.003 109 I CB 2.214 40.128 38.000 -0.143 0.000 1.228 109 I HN -0.333 nan 8.210 nan 0.000 0.443 110 N N 1.947 120.645 118.700 -0.004 0.000 2.292 110 N HA 0.906 5.646 4.740 0.000 0.000 0.303 110 N C -1.182 174.376 175.510 0.080 0.000 1.140 110 N CA -0.438 52.643 53.050 0.053 0.000 0.788 110 N CB 2.215 40.731 38.487 0.048 0.000 1.361 110 N HN 1.023 nan 8.380 nan 0.000 0.489 111 A N 0.716 123.615 122.820 0.131 0.000 2.550 111 A HA 0.431 4.751 4.320 0.000 0.000 0.295 111 A C -1.849 175.809 177.584 0.125 0.000 1.001 111 A CA -0.647 51.480 52.037 0.151 0.000 0.660 111 A CB 0.463 19.663 19.000 0.334 0.000 1.308 111 A HN 0.454 nan 8.150 nan 0.000 0.426 112 L N 1.775 122.899 121.223 -0.164 0.000 2.322 112 L HA 0.706 5.046 4.340 0.000 0.000 0.279 112 L C -0.256 176.373 176.870 -0.401 0.000 1.036 112 L CA -0.581 53.998 54.840 -0.435 0.000 0.807 112 L CB 1.568 42.985 42.059 -1.070 0.000 1.226 112 L HN 0.938 nan 8.230 nan 0.000 0.433 113 H N 1.937 120.720 119.070 -0.478 0.000 2.782 113 H HA 0.569 5.125 4.556 0.000 0.000 0.347 113 H C -1.275 173.867 175.328 -0.310 0.000 1.038 113 H CA -0.906 54.827 56.048 -0.526 0.000 1.255 113 H CB 1.733 30.890 29.762 -1.008 0.000 1.623 113 H HN 0.411 nan 8.280 nan 0.000 0.525 114 L N 3.554 124.710 121.223 -0.113 0.000 2.319 114 L HA 0.426 4.766 4.340 0.000 0.000 0.281 114 L C -0.360 176.423 176.870 -0.144 0.000 1.005 114 L CA -0.619 54.120 54.840 -0.169 0.000 0.828 114 L CB 1.286 43.216 42.059 -0.215 0.000 1.227 114 L HN 0.897 nan 8.230 nan 0.000 0.415 115 S N 3.681 119.288 115.700 -0.154 0.000 2.554 115 S HA 0.637 5.107 4.470 0.000 0.000 0.278 115 S C -0.745 173.858 174.600 0.005 0.000 1.242 115 S CA -0.519 57.601 58.200 -0.134 0.000 1.051 115 S CB 1.296 64.402 63.200 -0.157 0.000 0.986 115 S HN 0.552 nan 8.310 nan 0.000 0.502 116 Y N -1.203 119.051 120.300 -0.077 0.000 2.615 116 Y HA 0.695 5.245 4.550 0.000 0.000 0.341 116 Y C -0.372 175.582 175.900 0.090 0.000 1.089 116 Y CA -2.355 55.746 58.100 0.002 0.000 1.049 116 Y CB 0.433 38.923 38.460 0.050 0.000 1.296 116 Y HN 0.753 nan 8.280 nan 0.000 0.470 117 F N 1.394 121.392 119.950 0.080 0.000 2.891 117 F HA -0.222 4.306 4.527 0.000 0.000 0.272 117 F C -0.529 175.232 175.800 -0.066 0.000 1.004 117 F CA 0.238 58.256 58.000 0.030 0.000 0.938 117 F CB -0.245 38.832 39.000 0.128 0.000 0.939 117 F HN 0.657 nan 8.300 nan 0.000 0.833 118 R N 2.619 123.010 120.500 -0.181 0.000 2.429 118 R HA 0.311 4.651 4.340 0.000 0.000 0.302 118 R C 0.453 176.588 176.300 -0.274 0.000 1.268 118 R CA -0.254 55.736 56.100 -0.183 0.000 1.090 118 R CB 0.276 30.511 30.300 -0.109 0.000 1.102 118 R HN 0.245 nan 8.270 nan 0.000 0.522 119 R N 1.817 122.111 120.500 -0.343 0.000 2.668 119 R HA 0.044 4.384 4.340 0.000 0.000 0.435 119 R C 0.682 176.840 176.300 -0.237 0.000 1.059 119 R CA -0.350 55.541 56.100 -0.348 0.000 1.073 119 R CB 0.491 30.416 30.300 -0.624 0.000 1.401 119 R HN 0.217 nan 8.270 nan 0.000 0.590 120 K N 0.331 120.566 120.400 -0.276 0.000 2.076 120 K HA 0.041 4.361 4.320 0.000 0.000 0.204 120 K C -0.132 176.153 176.600 -0.525 0.000 1.051 120 K CA 1.442 57.454 56.287 -0.458 0.000 0.949 120 K CB 0.149 32.227 32.500 -0.704 0.000 0.726 120 K HN -0.023 nan 8.250 nan 0.000 0.443 121 Y N -0.950 119.315 120.300 -0.058 0.000 2.528 121 Y HA 0.500 5.050 4.550 0.000 0.000 0.335 121 Y C 1.183 177.062 175.900 -0.035 0.000 1.093 121 Y CA -0.700 57.377 58.100 -0.037 0.000 1.134 121 Y CB 1.453 39.896 38.460 -0.028 0.000 1.253 121 Y HN -0.028 nan 8.280 nan 0.000 0.478 122 A N 0.716 123.630 122.820 0.157 0.000 1.917 122 A HA -0.213 4.107 4.320 0.000 0.000 0.219 122 A C 1.861 179.486 177.584 0.067 0.000 1.182 122 A CA 2.194 54.277 52.037 0.076 0.000 0.633 122 A CB -0.587 18.449 19.000 0.061 0.000 0.819 122 A HN 0.959 nan 8.150 nan 0.000 0.448 123 E N -0.478 119.771 120.200 0.081 0.000 2.118 123 E HA -0.220 4.130 4.350 0.000 0.000 0.195 123 E C 2.022 178.668 176.600 0.077 0.000 0.992 123 E CA 1.462 57.899 56.400 0.061 0.000 0.804 123 E CB -0.166 29.556 29.700 0.038 0.000 0.741 123 E HN 0.780 nan 8.360 nan 0.000 0.458 124 E N 0.339 120.589 120.200 0.084 0.000 2.072 124 E HA -0.100 4.250 4.350 0.000 0.000 0.190 124 E C 2.097 178.696 176.600 -0.002 0.000 0.982 124 E CA 0.493 56.921 56.400 0.048 0.000 0.803 124 E CB -0.023 29.695 29.700 0.030 0.000 0.755 124 E HN 0.133 nan 8.360 nan 0.000 0.453 125 R N 0.549 121.037 120.500 -0.020 0.000 2.189 125 R HA -0.004 4.336 4.340 0.000 0.000 0.223 125 R C 2.151 178.444 176.300 -0.011 0.000 1.092 125 R CA 0.842 56.907 56.100 -0.058 0.000 0.989 125 R CB -0.128 30.135 30.300 -0.061 0.000 0.876 125 R HN 0.084 nan 8.270 nan 0.000 0.457 126 A N 0.256 123.101 122.820 0.041 0.000 2.119 126 A HA -0.044 4.276 4.320 0.000 0.000 0.217 126 A C 0.372 178.066 177.584 0.183 0.000 1.153 126 A CA 0.576 52.663 52.037 0.082 0.000 0.692 126 A CB 0.158 19.203 19.000 0.074 0.000 0.799 126 A HN 0.250 nan 8.150 nan 0.000 0.458 127 F N 0.177 120.106 119.950 -0.035 0.000 3.051 127 F HA 0.403 4.930 4.527 0.000 0.000 0.363 127 F C -0.518 175.256 175.800 -0.044 0.000 1.257 127 F CA -0.914 57.066 58.000 -0.033 0.000 1.126 127 F CB 1.031 40.015 39.000 -0.026 0.000 1.476 127 F HN -0.044 nan 8.300 nan 0.000 0.576 128 R N 3.582 123.888 120.500 -0.324 0.000 2.242 128 R HA 0.531 4.871 4.340 0.000 0.000 0.334 128 R C -0.076 176.039 176.300 -0.307 0.000 1.071 128 R CA -0.045 55.896 56.100 -0.263 0.000 0.922 128 R CB 0.847 31.018 30.300 -0.214 0.000 1.023 128 R HN 0.642 nan 8.270 nan 0.000 0.458 129 T N -1.462 112.985 114.554 -0.177 0.000 2.865 129 T HA 0.514 4.864 4.350 0.000 0.000 0.294 129 T C -0.394 174.282 174.700 -0.041 0.000 1.119 129 T CA -0.780 61.248 62.100 -0.119 0.000 1.007 129 T CB 1.447 70.274 68.868 -0.068 0.000 1.225 129 T HN 0.486 nan 8.240 nan 0.000 0.515 130 C N 2.080 121.378 119.300 -0.003 0.000 2.417 130 C HA 0.815 5.275 4.460 0.000 0.000 0.324 130 C C -0.517 174.455 174.990 -0.030 0.000 1.240 130 C CA -0.735 58.305 59.018 0.037 0.000 1.632 130 C CB 0.424 28.264 27.740 0.167 0.000 2.241 130 C HN 0.899 nan 8.230 nan 0.000 0.499 131 N N 1.865 120.514 118.700 -0.086 0.000 2.284 131 N HA 0.681 5.421 4.740 0.000 0.000 0.300 131 N C -1.194 174.173 175.510 -0.239 0.000 1.047 131 N CA -0.530 52.425 53.050 -0.158 0.000 0.821 131 N CB 1.694 40.078 38.487 -0.171 0.000 1.337 131 N HN 0.585 nan 8.380 nan 0.000 0.482 132 L N 1.453 122.496 121.223 -0.300 0.000 2.305 132 L HA 0.562 4.902 4.340 0.000 0.000 0.284 132 L C -0.476 176.059 176.870 -0.558 0.000 1.013 132 L CA -0.204 54.408 54.840 -0.381 0.000 0.819 132 L CB 0.599 42.463 42.059 -0.325 0.000 1.227 132 L HN 0.432 nan 8.230 nan 0.000 0.417 133 R N 3.667 123.747 120.500 -0.700 0.000 2.854 133 R HA 0.571 4.911 4.340 0.000 0.000 0.271 133 R C -1.225 174.641 176.300 -0.723 0.000 0.996 133 R CA -1.103 54.497 56.100 -0.834 0.000 0.961 133 R CB 2.287 31.948 30.300 -1.065 0.000 1.182 133 R HN 0.502 nan 8.270 nan 0.000 0.479 134 K N 1.154 121.272 120.400 -0.470 0.000 2.426 134 K HA 0.423 4.743 4.320 0.000 0.000 0.254 134 K C -1.241 175.381 176.600 0.037 0.000 0.936 134 K CA -0.287 55.915 56.287 -0.142 0.000 0.801 134 K CB 1.777 34.261 32.500 -0.027 0.000 1.139 134 K HN 0.529 nan 8.250 nan 0.000 0.424 135 S N 1.842 117.660 115.700 0.197 0.000 2.671 135 S HA 0.426 4.896 4.470 0.000 0.000 0.299 135 S C -0.892 173.803 174.600 0.158 0.000 1.116 135 S CA -0.849 57.469 58.200 0.196 0.000 0.912 135 S CB 1.559 64.941 63.200 0.304 0.000 1.130 135 S HN 0.671 nan 8.310 nan 0.000 0.501 136 R N 0.011 120.582 120.500 0.119 0.000 2.570 136 R HA 0.379 4.719 4.340 0.000 0.000 0.277 136 R C 1.009 177.339 176.300 0.050 0.000 1.039 136 R CA 1.414 57.567 56.100 0.088 0.000 1.065 136 R CB -0.220 30.116 30.300 0.060 0.000 0.964 136 R HN 0.989 nan 8.270 nan 0.000 0.428 137 G N 3.142 111.901 108.800 -0.069 0.000 2.551 137 G HA2 -0.233 3.727 3.960 0.000 0.000 0.186 137 G HA3 -0.233 3.727 3.960 0.000 0.000 0.186 137 G C 0.125 174.640 174.900 -0.642 0.000 1.002 137 G CA -0.114 44.701 45.100 -0.475 0.000 0.723 137 G HN 0.739 nan 8.290 nan 0.000 0.481 138 F N 2.328 121.993 119.950 -0.476 0.000 3.100 138 F HA -0.210 4.317 4.527 0.000 0.000 0.283 138 F C 0.371 175.856 175.800 -0.524 0.000 0.900 138 F CA 0.604 58.335 58.000 -0.448 0.000 1.010 138 F CB -1.829 36.822 39.000 -0.581 0.000 1.029 138 F HN 0.478 nan 8.300 nan 0.000 0.637 139 H N 1.602 120.389 119.070 -0.472 0.000 2.767 139 H HA 0.321 4.877 4.556 0.000 0.000 0.316 139 H C 0.304 175.163 175.328 -0.782 0.000 1.059 139 H CA -0.411 55.174 56.048 -0.771 0.000 1.461 139 H CB 1.024 29.959 29.762 -1.378 0.000 1.475 139 H HN 0.257 nan 8.280 nan 0.000 0.531 140 L N 3.125 124.033 121.223 -0.526 0.000 2.369 140 L HA 0.207 4.547 4.340 0.000 0.000 0.279 140 L C 0.900 177.541 176.870 -0.381 0.000 1.108 140 L CA 0.145 54.704 54.840 -0.469 0.000 0.852 140 L CB 0.440 42.298 42.059 -0.336 0.000 1.169 140 L HN 0.734 nan 8.230 nan 0.000 0.452 141 A N 4.373 126.858 122.820 -0.558 0.000 1.973 141 A HA 0.799 5.119 4.320 0.000 0.000 0.210 141 A C 0.794 178.006 177.584 -0.620 0.000 1.200 141 A CA 0.779 52.347 52.037 -0.781 0.000 0.707 141 A CB -0.093 17.832 19.000 -1.791 0.000 0.862 141 A HN 0.944 nan 8.150 nan 0.000 0.461 145 A N 0.204 122.975 122.820 -0.082 0.000 2.483 145 A HA 0.530 4.850 4.320 0.000 0.000 0.238 145 A C -0.082 177.435 177.584 -0.111 0.000 1.070 145 A CA 0.259 52.203 52.037 -0.155 0.000 0.770 145 A CB 0.591 19.489 19.000 -0.170 0.000 1.008 145 A HN 0.635 nan 8.150 nan 0.000 0.497 146 D N 1.758 122.080 120.400 -0.129 0.000 2.392 146 D HA 0.380 5.020 4.640 0.000 0.000 0.228 146 D C -1.434 174.810 176.300 -0.093 0.000 1.074 146 D CA -1.804 52.151 54.000 -0.076 0.000 0.838 146 D CB 1.295 42.066 40.800 -0.047 0.000 1.067 146 D HN 0.248 nan 8.370 nan 0.000 0.511 147 P HA 0.033 nan 4.420 nan 0.000 0.236 147 P C 0.551 177.791 177.300 -0.100 0.000 1.177 147 P CA -0.014 63.034 63.100 -0.086 0.000 0.773 147 P CB 0.449 32.101 31.700 -0.081 0.000 0.878 148 L N 3.025 124.178 121.223 -0.116 0.000 2.499 148 L HA 0.137 4.477 4.340 0.000 0.000 0.273 148 L C -1.427 175.427 176.870 -0.026 0.000 1.195 148 L CA -1.433 53.312 54.840 -0.157 0.000 0.882 148 L CB -0.243 41.840 42.059 0.038 0.000 1.133 148 L HN 0.033 nan 8.230 nan 0.000 0.483 149 P HA 0.221 nan 4.420 nan 0.000 0.297 149 P C -0.825 176.580 177.300 0.175 0.000 1.307 149 P CA -0.644 62.492 63.100 0.060 0.000 0.773 149 P CB 0.991 32.734 31.700 0.071 0.000 1.265 150 S N -0.935 114.845 115.700 0.134 0.000 2.614 150 S HA 0.202 4.672 4.470 0.000 0.000 0.265 150 S C -1.756 172.954 174.600 0.183 0.000 1.303 150 S CA -0.910 57.404 58.200 0.191 0.000 1.000 150 S CB -0.512 62.741 63.200 0.089 0.000 0.935 150 S HN 0.283 nan 8.310 nan 0.000 0.551 151 P HA -0.182 nan 4.420 nan 0.000 0.216 151 P C 1.071 178.406 177.300 0.059 0.000 1.150 151 P CA 1.555 64.703 63.100 0.081 0.000 0.843 151 P CB -0.178 31.554 31.700 0.053 0.000 0.787 152 D N -0.797 119.639 120.400 0.060 0.000 2.182 152 D HA -0.185 4.455 4.640 0.000 0.000 0.201 152 D C 0.884 177.209 176.300 0.043 0.000 0.986 152 D CA 1.430 55.455 54.000 0.042 0.000 0.847 152 D CB -1.127 39.696 40.800 0.037 0.000 0.942 152 D HN 0.163 nan 8.370 nan 0.000 0.467 153 D N 0.089 120.524 120.400 0.058 0.000 2.395 153 D HA 0.306 4.946 4.640 0.000 0.000 0.213 153 D C 0.315 176.669 176.300 0.089 0.000 1.110 153 D CA -0.107 53.929 54.000 0.060 0.000 0.835 153 D CB 0.319 41.153 40.800 0.057 0.000 0.965 153 D HN 0.312 nan 8.370 nan 0.000 0.505 154 A N 0.912 123.795 122.820 0.105 0.000 2.445 154 A HA 0.188 4.508 4.320 0.000 0.000 0.242 154 A C 0.244 177.884 177.584 0.094 0.000 1.075 154 A CA 0.116 52.258 52.037 0.173 0.000 0.777 154 A CB 0.417 19.512 19.000 0.158 0.000 1.013 154 A HN -0.046 nan 8.150 nan 0.000 0.493 155 D N 0.973 121.412 120.400 0.066 0.000 2.749 155 D HA 0.311 4.951 4.640 0.000 0.000 0.338 155 D C -0.334 175.739 176.300 -0.379 0.000 1.236 155 D CA -0.142 53.786 54.000 -0.119 0.000 0.845 155 D CB -0.054 40.684 40.800 -0.103 0.000 1.080 155 D HN 0.291 nan 8.370 nan 0.000 0.497 156 S N 1.771 117.310 115.700 -0.270 0.000 2.593 156 S HA 0.440 4.910 4.470 0.000 0.000 0.269 156 S C -1.819 172.617 174.600 -0.274 0.000 1.334 156 S CA -0.778 57.217 58.200 -0.341 0.000 1.015 156 S CB 0.830 63.936 63.200 -0.158 0.000 0.912 156 S HN 0.461 nan 8.310 nan 0.000 0.541 157 P HA 0.398 nan 4.420 nan 0.000 0.280 157 P C -1.535 175.535 177.300 -0.384 0.000 1.272 157 P CA -0.515 62.444 63.100 -0.235 0.000 0.819 157 P CB 0.472 32.110 31.700 -0.103 0.000 1.122 158 Y N -0.490 119.782 120.300 -0.045 0.000 2.387 158 Y HA 0.380 4.930 4.550 0.000 0.000 0.336 158 Y C 1.435 177.277 175.900 -0.097 0.000 1.067 158 Y CA -0.634 57.438 58.100 -0.047 0.000 1.114 158 Y CB 1.347 39.811 38.460 0.007 0.000 1.208 158 Y HN 0.088 nan 8.280 nan 0.000 0.458 162 L N 5.908 127.231 121.223 0.167 0.000 2.385 162 L HA 0.626 4.966 4.340 0.000 0.000 0.273 162 L C -1.464 175.413 176.870 0.012 0.000 0.990 162 L CA -0.420 54.496 54.840 0.128 0.000 0.821 162 L CB 1.570 43.642 42.059 0.023 0.000 1.279 162 L HN 0.632 nan 8.230 nan 0.000 0.412 163 I N 4.372 124.930 120.570 -0.020 0.000 2.377 163 I HA 0.470 4.641 4.170 0.000 0.000 0.293 163 I C -0.647 175.415 176.117 -0.092 0.000 0.987 163 I CA -0.744 60.493 61.300 -0.105 0.000 1.185 163 I CB 1.687 39.546 38.000 -0.236 0.000 1.341 163 I HN 0.506 nan 8.210 nan 0.000 0.455 164 K N 4.666 125.050 120.400 -0.026 0.000 2.579 164 K HA 0.411 4.731 4.320 0.000 0.000 0.250 164 K C -1.641 175.031 176.600 0.120 0.000 0.952 164 K CA -0.362 55.987 56.287 0.103 0.000 0.857 164 K CB 1.045 33.670 32.500 0.209 0.000 1.123 164 K HN 0.429 nan 8.250 nan 0.000 0.433 165 D N 4.733 125.231 120.400 0.163 0.000 2.330 165 D HA 0.336 4.976 4.640 0.000 0.000 0.249 165 D C -0.595 175.825 176.300 0.199 0.000 1.306 165 D CA -0.069 54.050 54.000 0.199 0.000 0.956 165 D CB 0.210 41.173 40.800 0.271 0.000 1.261 165 D HN 0.710 nan 8.370 nan 0.000 0.544 166 K N 1.028 121.519 120.400 0.152 0.000 1.751 166 K HA -0.232 4.088 4.320 0.000 0.000 0.134 166 K C 1.306 177.960 176.600 0.090 0.000 1.167 166 K CA 1.568 57.921 56.287 0.110 0.000 0.330 166 K CB -1.460 31.095 32.500 0.091 0.000 0.663 166 K HN 0.403 nan 8.250 nan 0.000 0.817 167 G N 0.071 108.895 108.800 0.041 0.000 2.598 167 G HA2 -0.121 3.839 3.960 0.000 0.000 0.215 167 G HA3 -0.121 3.839 3.960 0.000 0.000 0.215 167 G C 0.150 175.015 174.900 -0.059 0.000 1.131 167 G CA 0.643 45.699 45.100 -0.073 0.000 0.785 167 G HN 0.365 nan 8.290 nan 0.000 0.539 168 Y N 0.826 121.107 120.300 -0.031 0.000 2.316 168 Y HA 0.505 5.055 4.550 0.000 0.000 0.331 168 Y C -0.583 175.390 175.900 0.120 0.000 1.083 168 Y CA -1.080 57.037 58.100 0.029 0.000 1.206 168 Y CB 1.428 39.938 38.460 0.083 0.000 1.195 168 Y HN -0.123 nan 8.280 nan 0.000 0.497 169 V N 6.709 126.350 119.914 -0.456 0.000 2.638 169 V HA 0.318 4.438 4.120 0.000 0.000 0.306 169 V C -1.060 174.750 176.094 -0.474 0.000 1.052 169 V CA -0.864 61.288 62.300 -0.247 0.000 0.885 169 V CB 1.704 33.660 31.823 0.223 0.000 0.999 169 V HN 0.812 nan 8.190 nan 0.000 0.424 170 H N 4.195 123.024 119.070 -0.403 0.000 2.771 170 H HA 0.589 5.145 4.556 0.000 0.000 0.361 170 H C -2.341 173.004 175.328 0.028 0.000 1.108 170 H CA -0.533 55.394 56.048 -0.201 0.000 1.201 170 H CB 2.166 31.830 29.762 -0.162 0.000 1.681 170 H HN 0.550 nan 8.280 nan 0.000 0.534 171 F N 3.667 123.388 119.950 -0.381 0.000 2.547 171 F HA 0.478 5.005 4.527 0.000 0.000 0.316 171 F C -1.144 174.508 175.800 -0.247 0.000 1.121 171 F CA -0.437 57.432 58.000 -0.218 0.000 0.911 171 F CB 1.735 40.622 39.000 -0.188 0.000 1.179 171 F HN 0.508 nan 8.300 nan 0.000 0.443 172 S N 5.781 121.114 115.700 -0.612 0.000 2.595 172 S HA 0.857 5.327 4.470 0.000 0.000 0.281 172 S C -1.303 172.831 174.600 -0.776 0.000 1.117 172 S CA -0.788 57.076 58.200 -0.560 0.000 0.873 172 S CB 1.950 65.071 63.200 -0.131 0.000 1.108 172 S HN 0.566 nan 8.310 nan 0.000 0.477 173 I N 1.865 122.108 120.570 -0.545 0.000 2.478 173 I HA 0.416 4.586 4.170 0.000 0.000 0.287 173 I C -0.604 175.398 176.117 -0.193 0.000 1.042 173 I CA -0.684 60.366 61.300 -0.417 0.000 1.067 173 I CB 1.656 39.419 38.000 -0.396 0.000 1.233 173 I HN 0.800 nan 8.210 nan 0.000 0.431 174 N N 4.647 123.271 118.700 -0.127 0.000 2.708 174 N HA -0.208 4.532 4.740 0.000 0.000 0.249 174 N C 0.899 176.368 175.510 -0.068 0.000 1.097 174 N CA 1.527 54.541 53.050 -0.061 0.000 0.710 174 N CB -0.933 37.560 38.487 0.009 0.000 1.032 174 N HN 1.160 nan 8.380 nan 0.000 0.551 175 G N -2.072 106.672 108.800 -0.093 0.000 2.205 175 G HA2 -0.330 3.630 3.960 0.000 0.000 0.261 175 G HA3 -0.330 3.630 3.960 0.000 0.000 0.261 175 G C -0.003 174.868 174.900 -0.047 0.000 0.980 175 G CA 0.410 45.474 45.100 -0.059 0.000 0.632 175 G HN 0.587 nan 8.290 nan 0.000 0.533 176 L N 2.642 123.818 121.223 -0.078 0.000 2.281 176 L HA 0.647 4.987 4.340 0.000 0.000 0.285 176 L C -1.989 174.823 176.870 -0.097 0.000 1.074 176 L CA -2.165 52.634 54.840 -0.068 0.000 0.817 176 L CB 0.654 42.668 42.059 -0.075 0.000 1.168 176 L HN -0.106 nan 8.230 nan 0.000 0.434 177 P HA 0.069 nan 4.420 nan 0.000 0.267 177 P C 0.120 177.333 177.300 -0.145 0.000 1.205 177 P CA 0.020 63.086 63.100 -0.057 0.000 0.765 177 P CB 0.661 32.413 31.700 0.088 0.000 0.828 178 I N 2.870 123.298 120.570 -0.237 0.000 3.194 178 I HA 0.179 4.349 4.170 0.000 0.000 0.271 178 I C 0.789 176.862 176.117 -0.073 0.000 1.150 178 I CA 0.884 62.095 61.300 -0.149 0.000 1.440 178 I CB -0.712 37.184 38.000 -0.174 0.000 1.276 178 I HN 0.254 nan 8.210 nan 0.000 0.457 179 L N -0.484 120.678 121.223 -0.102 0.000 2.775 179 L HA 0.684 5.024 4.340 0.000 0.000 0.263 179 L C -0.944 175.848 176.870 -0.130 0.000 1.017 179 L CA -0.798 54.008 54.840 -0.056 0.000 0.891 179 L CB 1.909 43.974 42.059 0.011 0.000 1.482 179 L HN 0.259 nan 8.230 nan 0.000 0.410 180 E N -0.234 119.961 120.200 -0.008 0.000 2.392 180 E HA 0.709 5.059 4.350 0.000 0.000 0.279 180 E C -1.972 174.758 176.600 0.217 0.000 0.964 180 E CA -0.692 55.732 56.400 0.040 0.000 0.777 180 E CB 2.420 32.218 29.700 0.164 0.000 1.249 180 E HN 0.776 nan 8.360 nan 0.000 0.449 184 D N 2.219 122.463 120.400 -0.261 0.000 2.355 184 D HA 0.198 4.838 4.640 0.000 0.000 0.218 184 D C 1.562 177.803 176.300 -0.097 0.000 1.004 184 D CA 0.891 54.803 54.000 -0.147 0.000 0.880 184 D CB -0.080 40.654 40.800 -0.110 0.000 0.911 184 D HN 0.747 nan 8.370 nan 0.000 0.528 185 G N -0.024 108.725 108.800 -0.085 0.000 2.148 185 G HA2 -0.300 3.660 3.960 0.000 0.000 0.254 185 G HA3 -0.300 3.660 3.960 0.000 0.000 0.254 185 G C 0.752 175.637 174.900 -0.025 0.000 0.981 185 G CA 0.783 45.862 45.100 -0.033 0.000 0.670 185 G HN 0.954 nan 8.290 nan 0.000 0.528 186 S N -2.414 113.256 115.700 -0.051 0.000 3.009 186 S HA 0.444 4.914 4.470 0.000 0.000 0.254 186 S C 1.023 175.565 174.600 -0.097 0.000 1.004 186 S CA 1.057 59.225 58.200 -0.053 0.000 1.119 186 S CB 0.699 63.870 63.200 -0.048 0.000 1.075 186 S HN 0.296 nan 8.310 nan 0.000 0.618 187 T N 0.297 114.757 114.554 -0.157 0.000 3.114 187 T HA 0.277 4.627 4.350 0.000 0.000 0.240 187 T C -0.430 174.029 174.700 -0.402 0.000 0.983 187 T CA 0.495 62.384 62.100 -0.351 0.000 1.151 187 T CB -0.072 68.475 68.868 -0.534 0.000 0.974 187 T HN 0.410 nan 8.240 nan 0.000 0.442 188 Y N 1.847 122.111 120.300 -0.060 0.000 2.617 188 Y HA 0.576 5.126 4.550 0.000 0.000 0.328 188 Y C 1.048 176.942 175.900 -0.010 0.000 0.946 188 Y CA -1.005 56.998 58.100 -0.162 0.000 1.241 188 Y CB 0.153 38.501 38.460 -0.186 0.000 1.226 188 Y HN 0.415 nan 8.280 nan 0.000 0.582 189 G N 0.793 109.660 108.800 0.111 0.000 2.796 189 G HA2 -0.187 3.773 3.960 0.000 0.000 0.571 189 G HA3 -0.187 3.773 3.960 0.000 0.000 0.571 189 G C -2.903 172.049 174.900 0.087 0.000 1.370 189 G CA -1.521 43.639 45.100 0.099 0.000 0.856 189 G HN 0.102 nan 8.290 nan 0.000 0.538 190 P HA 0.319 nan 4.420 nan 0.000 0.268 190 P C 0.581 177.923 177.300 0.069 0.000 1.208 190 P CA -0.472 62.660 63.100 0.052 0.000 0.777 190 P CB 0.563 32.289 31.700 0.043 0.000 0.875 191 V N 3.823 123.766 119.914 0.047 0.000 2.673 191 V HA -0.043 4.077 4.120 0.000 0.000 0.303 191 V C 0.797 176.934 176.094 0.071 0.000 1.046 191 V CA 0.307 62.639 62.300 0.053 0.000 1.126 191 V CB -0.279 31.556 31.823 0.019 0.000 0.934 191 V HN 0.320 nan 8.190 nan 0.000 0.487 192 L N 5.151 126.431 121.223 0.094 0.000 2.395 192 L HA 0.382 4.722 4.340 0.000 0.000 0.269 192 L C 1.208 178.134 176.870 0.093 0.000 1.133 192 L CA 0.029 54.921 54.840 0.087 0.000 0.812 192 L CB 1.323 43.434 42.059 0.086 0.000 1.125 192 L HN 0.970 nan 8.230 nan 0.000 0.452 193 T N -0.782 113.823 114.554 0.085 0.000 3.330 193 T HA 0.189 4.539 4.350 0.000 0.000 0.185 193 T C 0.328 175.098 174.700 0.116 0.000 0.874 193 T CA -0.473 61.684 62.100 0.097 0.000 1.268 193 T CB 0.103 69.014 68.868 0.073 0.000 1.866 193 T HN 0.536 nan 8.240 nan 0.000 0.395 194 K N 0.943 121.399 120.400 0.092 0.000 2.148 194 K HA 0.726 5.046 4.320 0.000 0.000 0.239 194 K C 0.257 176.908 176.600 0.085 0.000 1.018 194 K CA -0.588 55.760 56.287 0.102 0.000 0.923 194 K CB 1.091 33.631 32.500 0.066 0.000 1.117 194 K HN 0.891 nan 8.250 nan 0.000 0.477 195 G N -0.187 108.670 108.800 0.095 0.000 2.359 195 G HA2 0.101 4.061 3.960 0.000 0.000 0.293 195 G HA3 0.101 4.061 3.960 0.000 0.000 0.293 195 G C -1.636 173.328 174.900 0.107 0.000 1.300 195 G CA -1.007 44.122 45.100 0.049 0.000 0.888 195 G HN 0.391 nan 8.290 nan 0.000 0.541 196 K N -0.396 120.023 120.400 0.033 0.000 2.090 196 K HA 0.668 4.988 4.320 0.000 0.000 0.250 196 K C -0.136 176.714 176.600 0.416 0.000 1.004 196 K CA -0.410 55.957 56.287 0.134 0.000 0.919 196 K CB 1.425 33.846 32.500 -0.133 0.000 1.045 196 K HN 0.452 nan 8.250 nan 0.000 0.471 197 I N 0.304 121.170 120.570 0.493 0.000 2.474 197 I HA 0.405 4.576 4.170 0.000 0.000 0.294 197 I C 0.292 176.535 176.117 0.210 0.000 1.005 197 I CA -0.611 60.907 61.300 0.362 0.000 1.113 197 I CB 2.216 40.372 38.000 0.259 0.000 1.289 197 I HN 0.615 nan 8.210 nan 0.000 0.436 198 G N 4.700 113.404 108.800 -0.160 0.000 2.619 198 G HA2 0.712 4.672 3.960 0.000 0.000 0.296 198 G HA3 0.712 4.672 3.960 0.000 0.000 0.296 198 G C -1.621 172.878 174.900 -0.668 0.000 1.334 198 G CA -0.414 44.320 45.100 -0.609 0.000 0.934 198 G HN 0.316 nan 8.290 nan 0.000 0.476 199 F N 0.741 120.482 119.950 -0.347 0.000 2.375 199 F HA 0.552 5.080 4.527 0.000 0.000 0.361 199 F C 0.718 176.450 175.800 -0.113 0.000 1.117 199 F CA -0.757 57.115 58.000 -0.213 0.000 1.037 199 F CB 1.982 40.844 39.000 -0.229 0.000 1.192 199 F HN 0.307 nan 8.300 nan 0.000 0.452 200 R N 3.111 123.568 120.500 -0.072 0.000 2.604 200 R HA 0.631 4.971 4.340 0.000 0.000 0.287 200 R C -0.901 175.182 176.300 -0.362 0.000 0.970 200 R CA -0.328 55.629 56.100 -0.238 0.000 0.946 200 R CB 1.445 31.653 30.300 -0.153 0.000 1.127 200 R HN 0.770 nan 8.270 nan 0.000 0.473 207 A N 1.773 124.575 122.820 -0.030 0.000 2.594 207 A HA 0.847 5.167 4.320 0.000 0.000 0.291 207 A C -1.423 175.972 177.584 -0.316 0.000 1.105 207 A CA -0.672 51.208 52.037 -0.263 0.000 0.694 207 A CB 1.835 20.699 19.000 -0.225 0.000 1.291 207 A HN 0.222 nan 8.150 nan 0.000 0.410 208 V N 0.934 120.498 119.914 -0.584 0.000 2.604 208 V HA 0.595 4.715 4.120 0.000 0.000 0.305 208 V C -1.438 174.374 176.094 -0.471 0.000 1.043 208 V CA -0.367 61.630 62.300 -0.507 0.000 0.888 208 V CB 1.278 32.749 31.823 -0.588 0.000 0.995 208 V HN 0.757 nan 8.190 nan 0.000 0.429 209 Y N 3.416 123.670 120.300 -0.077 0.000 2.485 209 Y HA 0.823 5.373 4.550 0.000 0.000 0.345 209 Y C 0.298 176.242 175.900 0.073 0.000 0.998 209 Y CA -0.946 57.210 58.100 0.092 0.000 1.059 209 Y CB 1.964 40.437 38.460 0.021 0.000 1.234 209 Y HN 0.393 nan 8.280 nan 0.000 0.461 210 R N 0.457 121.155 120.500 0.330 0.000 2.710 210 R HA 0.218 4.558 4.340 0.000 0.000 0.270 210 R C -1.671 174.833 176.300 0.340 0.000 1.021 210 R CA -0.990 55.267 56.100 0.263 0.000 0.889 210 R CB 1.975 32.376 30.300 0.168 0.000 1.243 210 R HN 0.828 nan 8.270 nan 0.000 0.464 211 D N 1.604 122.177 120.400 0.289 0.000 2.890 211 D HA -0.254 4.386 4.640 0.000 0.000 0.226 211 D C -0.506 176.064 176.300 0.449 0.000 1.207 211 D CA 0.980 55.158 54.000 0.296 0.000 0.764 211 D CB -0.975 39.956 40.800 0.217 0.000 0.948 211 D HN 0.213 nan 8.370 nan 0.000 0.404 212 F N 1.025 121.176 119.950 0.334 0.000 2.444 212 F HA 0.474 5.001 4.527 0.000 0.000 0.360 212 F C -0.014 176.011 175.800 0.375 0.000 1.106 212 F CA -1.167 57.100 58.000 0.445 0.000 1.170 212 F CB 0.561 39.856 39.000 0.493 0.000 1.113 212 F HN 0.206 nan 8.300 nan 0.000 0.521 213 A N 5.237 128.117 122.820 0.100 0.000 2.498 213 A HA 0.835 5.155 4.320 0.000 0.000 0.298 213 A C -1.821 175.694 177.584 -0.116 0.000 1.075 213 A CA -0.722 51.270 52.037 -0.075 0.000 0.714 213 A CB 1.771 20.843 19.000 0.119 0.000 1.299 213 A HN 0.568 nan 8.150 nan 0.000 0.407 214 V N 3.026 122.834 119.914 -0.177 0.000 2.525 214 V HA 0.463 4.583 4.120 0.000 0.000 0.299 214 V C -0.689 175.332 176.094 -0.122 0.000 1.034 214 V CA -0.500 61.700 62.300 -0.166 0.000 0.863 214 V CB 1.400 32.952 31.823 -0.451 0.000 0.999 214 V HN 0.956 nan 8.190 nan 0.000 0.423 215 H N 2.428 121.511 119.070 0.022 0.000 2.710 215 H HA 0.466 5.022 4.556 0.000 0.000 0.361 215 H C -0.685 174.685 175.328 0.069 0.000 1.175 215 H CA -0.868 55.214 56.048 0.057 0.000 1.206 215 H CB 2.225 32.022 29.762 0.058 0.000 1.750 215 H HN 0.505 nan 8.280 nan 0.000 0.553 216 Q N 0.722 120.646 119.800 0.207 0.000 2.364 216 Q HA 0.264 4.604 4.340 0.000 0.000 0.267 216 Q C -0.324 175.782 176.000 0.176 0.000 0.999 216 Q CA -0.287 55.615 55.803 0.164 0.000 0.886 216 Q CB 1.175 29.997 28.738 0.140 0.000 1.243 216 Q HN 0.576 nan 8.270 nan 0.000 0.415 217 A N 2.823 125.749 122.820 0.177 0.000 2.276 217 A HA 0.440 4.760 4.320 0.000 0.000 0.300 217 A C -0.363 177.385 177.584 0.273 0.000 1.235 217 A CA -0.556 51.621 52.037 0.233 0.000 0.867 217 A CB 0.579 19.702 19.000 0.205 0.000 1.137 217 A HN 0.438 nan 8.150 nan 0.000 0.527 218 V N 4.362 124.434 119.914 0.263 0.000 2.328 218 V HA 0.315 4.436 4.120 0.000 0.000 0.278 218 V C 0.589 176.685 176.094 0.004 0.000 1.021 218 V CA -0.513 61.865 62.300 0.131 0.000 0.838 218 V CB 0.951 32.818 31.823 0.073 0.000 0.999 218 V HN 0.947 nan 8.190 nan 0.000 0.447 219 R N 4.916 125.320 120.500 -0.160 0.000 2.298 219 R HA 0.396 4.736 4.340 0.000 0.000 0.310 219 R C 0.036 176.131 176.300 -0.342 0.000 1.068 219 R CA -0.528 55.219 56.100 -0.588 0.000 0.957 219 R CB 0.524 30.520 30.300 -0.506 0.000 1.003 219 R HN 0.582 nan 8.270 nan 0.000 0.454 220 R N 0.000 120.283 120.500 -0.362 0.000 2.786 220 R HA 0.000 4.340 4.340 0.000 0.000 0.208 220 R CA 0.000 55.978 56.100 -0.204 0.000 0.921 220 R CB 0.000 30.209 30.300 -0.151 0.000 0.687 220 R HN 0.000 nan 8.270 nan 0.000 0.535