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 1t60_1_B DATA FIRST_RESID 4 DATA SEQUENCE HGFLVTRHSQ TTDDPQcPPG TKILYHGYSL LYVQGNERAH GQDLGTAGSc DATA SEQUENCE LRKFSTMPFL FcNINNVcNF ASRNDYSYWL STPEPMPMSM APITGENIRP DATA SEQUENCE FISRcAVcEA PAMVMAVHSQ TIQIPQcPTG WSSLWIGYSF VMHTSAGAEG DATA SEQUENCE SGQALASPGS cLEEFRSAPF IEcHGRGTcN YYANAYSFWL ATIERSEMFK DATA SEQUENCE KPTPSTLKAG ELRTHVSRcQ VcMRR 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.158 175.328 -0.284 0.000 0.993 4 H CA 0.000 55.919 56.048 -0.215 0.000 1.023 4 H CB 0.000 29.637 29.762 -0.208 0.000 1.292 5 G N 1.776 110.343 108.800 -0.388 0.000 2.683 5 G HA2 0.548 4.508 3.960 -0.000 0.000 0.299 5 G HA3 0.548 4.508 3.960 -0.000 0.000 0.299 5 G C -1.615 173.005 174.900 -0.467 0.000 1.432 5 G CA -0.468 44.453 45.100 -0.299 0.000 0.978 5 G HN 0.267 nan 8.290 nan 0.000 0.513 6 F N 2.036 122.014 119.950 0.048 0.000 2.467 6 F HA 0.470 4.996 4.527 -0.001 0.000 0.336 6 F C 0.591 176.409 175.800 0.030 0.000 1.123 6 F CA -0.952 57.074 58.000 0.043 0.000 0.964 6 F CB 1.937 40.959 39.000 0.036 0.000 1.136 6 F HN 0.110 nan 8.300 nan 0.000 0.447 7 L N 3.755 125.083 121.223 0.175 0.000 2.397 7 L HA 0.544 4.883 4.340 -0.000 0.000 0.271 7 L C -0.230 176.712 176.870 0.120 0.000 1.148 7 L CA -0.707 54.195 54.840 0.103 0.000 0.825 7 L CB 1.135 43.233 42.059 0.065 0.000 1.117 7 L HN 0.450 nan 8.230 nan 0.000 0.456 8 V N 2.296 122.265 119.914 0.091 0.000 2.668 8 V HA 0.437 4.557 4.120 -0.000 0.000 0.304 8 V C -0.329 175.831 176.094 0.109 0.000 1.071 8 V CA -0.061 62.317 62.300 0.129 0.000 0.894 8 V CB 2.393 34.305 31.823 0.149 0.000 1.008 8 V HN 0.845 nan 8.190 nan 0.000 0.425 9 T N 7.332 121.968 114.554 0.136 0.000 2.824 9 T HA 0.605 4.954 4.350 -0.000 0.000 0.280 9 T C -0.461 174.265 174.700 0.043 0.000 0.995 9 T CA -0.397 61.722 62.100 0.030 0.000 1.009 9 T CB 1.255 70.129 68.868 0.011 0.000 0.955 9 T HN 0.785 nan 8.240 nan 0.000 0.452 10 R N 1.358 121.748 120.500 -0.183 0.000 2.686 10 R HA 0.386 4.726 4.340 -0.000 0.000 0.286 10 R C -1.206 174.821 176.300 -0.456 0.000 0.969 10 R CA -0.702 55.203 56.100 -0.326 0.000 0.898 10 R CB 0.962 31.054 30.300 -0.347 0.000 1.183 10 R HN 0.689 nan 8.270 nan 0.000 0.456 11 H N 1.840 120.841 119.070 -0.115 0.000 2.539 11 H HA 0.118 4.674 4.556 -0.000 0.000 0.332 11 H C 0.696 175.983 175.328 -0.068 0.000 1.031 11 H CA -0.186 55.849 56.048 -0.022 0.000 1.206 11 H CB 2.370 32.166 29.762 0.057 0.000 1.446 11 H HN 0.799 nan 8.280 nan 0.000 0.496 12 S N 2.334 118.067 115.700 0.054 0.000 2.406 12 S HA -0.148 4.321 4.470 -0.000 0.000 0.228 12 S C 0.789 175.413 174.600 0.040 0.000 1.020 12 S CA 0.740 58.946 58.200 0.010 0.000 0.965 12 S CB 0.082 63.281 63.200 -0.001 0.000 0.798 12 S HN 0.787 nan 8.310 nan 0.000 0.488 13 Q N 0.796 120.651 119.800 0.092 0.000 2.493 13 Q HA -0.147 4.193 4.340 -0.000 0.000 0.260 13 Q C 0.038 176.069 176.000 0.053 0.000 0.905 13 Q CA 0.978 56.832 55.803 0.085 0.000 1.140 13 Q CB -2.490 26.288 28.738 0.066 0.000 1.435 13 Q HN 0.941 nan 8.270 nan 0.000 0.581 14 T N -6.263 108.315 114.554 0.040 0.000 2.754 14 T HA 0.453 4.803 4.350 -0.000 0.000 0.296 14 T C 0.884 175.586 174.700 0.004 0.000 1.205 14 T CA -0.135 61.969 62.100 0.007 0.000 1.009 14 T CB 1.413 70.273 68.868 -0.013 0.000 1.368 14 T HN 0.093 nan 8.240 nan 0.000 0.509 15 T N -1.908 112.631 114.554 -0.024 0.000 3.113 15 T HA 0.174 4.523 4.350 -0.000 0.000 0.256 15 T C 0.081 174.750 174.700 -0.052 0.000 1.131 15 T CA 0.131 62.212 62.100 -0.031 0.000 1.074 15 T CB -0.406 68.434 68.868 -0.047 0.000 0.944 15 T HN 0.563 nan 8.240 nan 0.000 0.516 16 D N 2.529 122.897 120.400 -0.053 0.000 2.255 16 D HA 0.225 4.865 4.640 -0.000 0.000 0.249 16 D C -0.407 175.837 176.300 -0.094 0.000 1.078 16 D CA -0.306 53.648 54.000 -0.076 0.000 0.896 16 D CB 1.046 41.809 40.800 -0.061 0.000 1.194 16 D HN 0.247 nan 8.370 nan 0.000 0.429 17 D N 2.521 122.823 120.400 -0.164 0.000 2.425 17 D HA 0.127 4.767 4.640 -0.000 0.000 0.247 17 D C -1.760 174.480 176.300 -0.100 0.000 1.147 17 D CA -0.725 53.143 54.000 -0.220 0.000 0.879 17 D CB 0.808 41.218 40.800 -0.651 0.000 1.179 17 D HN 0.150 nan 8.370 nan 0.000 0.456 18 P HA 0.123 nan 4.420 nan 0.000 0.276 18 P C -0.707 176.628 177.300 0.058 0.000 1.252 18 P CA -0.474 62.624 63.100 -0.004 0.000 0.802 18 P CB 1.182 32.854 31.700 -0.046 0.000 1.035 19 Q N -0.151 119.666 119.800 0.027 0.000 2.230 19 Q HA 0.313 4.653 4.340 -0.000 0.000 0.253 19 Q C -0.387 175.637 176.000 0.040 0.000 0.919 19 Q CA -0.578 55.257 55.803 0.054 0.000 0.908 19 Q CB 1.098 29.858 28.738 0.038 0.000 1.245 19 Q HN 0.466 nan 8.270 nan 0.000 0.437 20 c N 4.624 123.252 118.600 0.045 0.000 2.657 20 c HA 0.176 4.745 4.570 -0.000 0.000 0.420 20 c C -1.617 172.523 174.090 0.082 0.000 1.323 20 c CA -0.977 55.380 56.329 0.046 0.000 1.894 20 c CB -0.739 41.784 42.510 0.021 0.000 2.681 20 c HN 0.630 nan 8.230 nan 0.000 0.613 21 P HA 0.130 nan 4.420 nan 0.000 0.269 21 P C -2.493 174.874 177.300 0.112 0.000 1.215 21 P CA -0.918 62.285 63.100 0.172 0.000 0.780 21 P CB -0.303 31.574 31.700 0.295 0.000 0.898 22 P HA -0.037 nan 4.420 nan 0.000 0.261 22 P C 0.862 178.195 177.300 0.056 0.000 1.183 22 P CA 1.143 64.283 63.100 0.066 0.000 0.761 22 P CB -0.208 31.528 31.700 0.060 0.000 0.785 23 G N 2.012 110.838 108.800 0.044 0.000 2.201 23 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.212 23 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.212 23 G C 0.122 175.045 174.900 0.038 0.000 0.994 23 G CA 0.196 45.316 45.100 0.034 0.000 0.644 23 G HN 0.902 nan 8.290 nan 0.000 0.508 24 T N -1.485 113.097 114.554 0.046 0.000 2.907 24 T HA 0.736 5.086 4.350 -0.000 0.000 0.292 24 T C -0.495 174.221 174.700 0.026 0.000 1.043 24 T CA -0.071 62.055 62.100 0.043 0.000 1.003 24 T CB 2.470 71.375 68.868 0.061 0.000 1.084 24 T HN 0.905 nan 8.240 nan 0.000 0.483 25 K N 1.281 121.687 120.400 0.010 0.000 2.259 25 K HA 0.708 5.028 4.320 -0.000 0.000 0.252 25 K C -0.677 175.900 176.600 -0.038 0.000 0.936 25 K CA -1.134 55.149 56.287 -0.006 0.000 0.810 25 K CB 1.577 34.075 32.500 -0.003 0.000 1.143 25 K HN 0.510 nan 8.250 nan 0.000 0.427 26 I N 3.378 123.915 120.570 -0.056 0.000 2.692 26 I HA -0.016 4.154 4.170 -0.000 0.000 0.284 26 I C 0.120 176.161 176.117 -0.126 0.000 1.159 26 I CA -0.256 60.966 61.300 -0.130 0.000 1.423 26 I CB 0.378 38.291 38.000 -0.144 0.000 1.380 26 I HN 0.853 nan 8.210 nan 0.000 0.580 27 L N 6.613 127.711 121.223 -0.209 0.000 2.526 27 L HA 0.267 4.607 4.340 -0.000 0.000 0.210 27 L C -0.766 176.090 176.870 -0.022 0.000 1.048 27 L CA -0.236 54.532 54.840 -0.121 0.000 0.852 27 L CB -0.054 41.895 42.059 -0.183 0.000 1.128 27 L HN 0.742 nan 8.230 nan 0.000 0.482 28 Y N -3.178 117.023 120.300 -0.165 0.000 2.732 28 Y HA 0.497 5.047 4.550 -0.000 0.000 0.342 28 Y C -1.127 174.608 175.900 -0.275 0.000 1.203 28 Y CA -1.741 56.261 58.100 -0.164 0.000 1.092 28 Y CB 0.357 38.795 38.460 -0.036 0.000 1.345 28 Y HN -0.081 nan 8.280 nan 0.000 0.458 29 H N 0.006 119.214 119.070 0.231 0.000 2.615 29 H HA 0.920 5.476 4.556 -0.000 0.000 0.346 29 H C 0.236 175.665 175.328 0.169 0.000 1.200 29 H CA -0.159 55.955 56.048 0.109 0.000 1.264 29 H CB 2.064 31.831 29.762 0.009 0.000 1.699 29 H HN 1.096 nan 8.280 nan 0.000 0.567 30 G N -0.613 108.304 108.800 0.195 0.000 2.494 30 G HA2 0.267 4.227 3.960 -0.000 0.000 0.308 30 G HA3 0.267 4.227 3.960 -0.000 0.000 0.308 30 G C -1.992 172.887 174.900 -0.035 0.000 1.263 30 G CA -0.774 44.391 45.100 0.109 0.000 0.840 30 G HN 0.412 nan 8.290 nan 0.000 0.479 31 Y N 0.487 121.004 120.300 0.361 0.000 2.387 31 Y HA 0.539 5.089 4.550 -0.000 0.000 0.336 31 Y C 0.738 176.998 175.900 0.601 0.000 1.067 31 Y CA -0.479 57.877 58.100 0.427 0.000 1.114 31 Y CB 2.277 40.976 38.460 0.398 0.000 1.208 31 Y HN 0.277 nan 8.280 nan 0.000 0.458 32 S N 3.956 120.094 115.700 0.730 0.000 2.498 32 S HA 0.147 4.616 4.470 -0.000 0.000 0.314 32 S C -0.540 174.387 174.600 0.545 0.000 1.141 32 S CA -0.410 58.161 58.200 0.619 0.000 1.087 32 S CB -0.460 63.022 63.200 0.469 0.000 1.178 32 S HN 0.423 nan 8.310 nan 0.000 0.533 33 L N 5.209 126.587 121.223 0.258 0.000 2.281 33 L HA 0.374 4.714 4.340 -0.000 0.000 0.285 33 L C 0.590 177.363 176.870 -0.162 0.000 1.074 33 L CA -0.065 54.595 54.840 -0.299 0.000 0.817 33 L CB 0.786 42.551 42.059 -0.491 0.000 1.168 33 L HN 0.542 nan 8.230 nan 0.000 0.434 34 L N 6.340 127.452 121.223 -0.184 0.000 2.130 34 L HA 0.301 4.641 4.340 -0.000 0.000 0.200 34 L C -0.401 176.482 176.870 0.022 0.000 1.075 34 L CA 1.072 55.862 54.840 -0.083 0.000 0.768 34 L CB -0.160 41.823 42.059 -0.127 0.000 0.933 34 L HN 0.777 nan 8.230 nan 0.000 0.451 35 Y N -2.799 117.355 120.300 -0.243 0.000 2.774 35 Y HA 0.534 5.084 4.550 -0.000 0.000 0.346 35 Y C -1.160 174.724 175.900 -0.027 0.000 1.222 35 Y CA -1.575 56.419 58.100 -0.175 0.000 1.088 35 Y CB 0.124 38.495 38.460 -0.150 0.000 1.354 35 Y HN -0.061 nan 8.280 nan 0.000 0.455 36 V N -0.441 119.499 119.914 0.044 0.000 3.074 36 V HA 0.800 4.920 4.120 -0.000 0.000 0.314 36 V C -1.224 174.979 176.094 0.180 0.000 1.117 36 V CA -0.915 61.411 62.300 0.043 0.000 1.014 36 V CB 1.903 33.639 31.823 -0.146 0.000 1.057 36 V HN 1.084 nan 8.190 nan 0.000 0.438 37 Q N 0.595 120.565 119.800 0.283 0.000 2.294 37 Q HA 0.675 5.015 4.340 -0.000 0.000 0.264 37 Q C -0.668 175.562 176.000 0.383 0.000 0.992 37 Q CA -0.242 55.752 55.803 0.318 0.000 0.747 37 Q CB 1.683 30.632 28.738 0.352 0.000 1.262 37 Q HN 1.360 nan 8.270 nan 0.000 0.452 38 G N 2.729 111.656 108.800 0.211 0.000 2.530 38 G HA2 0.341 4.300 3.960 -0.000 0.000 0.316 38 G HA3 0.341 4.300 3.960 -0.000 0.000 0.316 38 G C -0.238 174.716 174.900 0.091 0.000 1.298 38 G CA -0.581 44.657 45.100 0.230 0.000 0.948 38 G HN 0.797 nan 8.290 nan 0.000 0.486 39 N N 1.547 120.267 118.700 0.034 0.000 2.727 39 N HA -0.235 4.505 4.740 -0.000 0.000 0.249 39 N C 0.789 176.307 175.510 0.014 0.000 1.048 39 N CA 1.490 54.506 53.050 -0.056 0.000 0.714 39 N CB -1.076 37.317 38.487 -0.156 0.000 0.959 39 N HN 0.936 nan 8.380 nan 0.000 0.544 40 E N -3.106 117.149 120.200 0.092 0.000 3.286 40 E HA -0.325 4.025 4.350 -0.000 0.000 0.292 40 E C -0.036 176.603 176.600 0.065 0.000 0.928 40 E CA 0.976 57.435 56.400 0.097 0.000 0.982 40 E CB -1.070 28.667 29.700 0.060 0.000 1.500 40 E HN 0.677 nan 8.360 nan 0.000 0.441 41 R N 0.642 121.181 120.500 0.065 0.000 2.437 41 R HA 0.616 4.956 4.340 -0.000 0.000 0.310 41 R C -0.585 175.764 176.300 0.082 0.000 0.955 41 R CA 0.119 56.244 56.100 0.042 0.000 0.851 41 R CB 1.307 31.610 30.300 0.005 0.000 1.161 41 R HN 0.090 nan 8.270 nan 0.000 0.446 42 A N 2.841 125.710 122.820 0.083 0.000 2.340 42 A HA 0.292 4.612 4.320 -0.000 0.000 0.268 42 A C -1.035 176.634 177.584 0.142 0.000 1.100 42 A CA -0.195 51.937 52.037 0.158 0.000 0.803 42 A CB 0.566 19.622 19.000 0.094 0.000 1.043 42 A HN 0.835 nan 8.150 nan 0.000 0.488 43 H N 0.312 119.420 119.070 0.063 0.000 3.096 43 H HA 0.549 5.105 4.556 -0.000 0.000 0.335 43 H C -0.048 175.299 175.328 0.032 0.000 0.990 43 H CA 0.198 56.238 56.048 -0.014 0.000 1.393 43 H CB 0.848 30.571 29.762 -0.065 0.000 1.742 43 H HN 0.878 nan 8.280 nan 0.000 0.501 44 G N 2.607 111.183 108.800 -0.374 0.000 2.491 44 G HA2 0.461 4.421 3.960 -0.000 0.000 0.327 44 G HA3 0.461 4.421 3.960 -0.000 0.000 0.327 44 G C -1.124 173.520 174.900 -0.425 0.000 1.189 44 G CA -0.747 44.169 45.100 -0.308 0.000 0.956 44 G HN 0.535 nan 8.290 nan 0.000 0.491 45 Q N 0.817 120.485 119.800 -0.221 0.000 2.333 45 Q HA 0.169 4.509 4.340 -0.000 0.000 0.268 45 Q C -0.850 175.124 176.000 -0.043 0.000 1.007 45 Q CA -0.596 55.128 55.803 -0.132 0.000 0.810 45 Q CB 2.303 30.995 28.738 -0.076 0.000 1.264 45 Q HN 0.750 nan 8.270 nan 0.000 0.452 46 D N 3.224 123.614 120.400 -0.017 0.000 2.531 46 D HA -0.058 4.582 4.640 -0.000 0.000 0.239 46 D C 0.932 177.293 176.300 0.102 0.000 1.144 46 D CA 0.177 54.191 54.000 0.024 0.000 0.869 46 D CB 0.914 41.734 40.800 0.033 0.000 1.160 46 D HN 0.564 nan 8.370 nan 0.000 0.484 47 L N 3.566 124.866 121.223 0.128 0.000 2.447 47 L HA -0.103 4.237 4.340 -0.000 0.000 0.225 47 L C 2.335 179.426 176.870 0.368 0.000 1.148 47 L CA 1.005 55.994 54.840 0.247 0.000 0.808 47 L CB -0.203 41.963 42.059 0.179 0.000 0.928 47 L HN 0.521 nan 8.230 nan 0.000 0.448 48 G N -0.898 108.055 108.800 0.255 0.000 2.777 48 G HA2 -0.043 3.916 3.960 -0.000 0.000 0.211 48 G HA3 -0.043 3.916 3.960 -0.000 0.000 0.211 48 G C 0.755 175.771 174.900 0.194 0.000 1.149 48 G CA 0.553 45.802 45.100 0.248 0.000 0.785 48 G HN 0.384 nan 8.290 nan 0.000 0.536 49 T N -3.215 111.442 114.554 0.172 0.000 2.943 49 T HA 0.620 4.970 4.350 -0.000 0.000 0.284 49 T C 1.453 176.239 174.700 0.145 0.000 1.015 49 T CA 0.120 62.303 62.100 0.138 0.000 1.042 49 T CB 2.013 70.948 68.868 0.111 0.000 1.055 49 T HN 0.103 nan 8.240 nan 0.000 0.500 50 A N 1.089 123.982 122.820 0.123 0.000 2.125 50 A HA 0.209 4.529 4.320 -0.000 0.000 0.219 50 A C 2.294 179.987 177.584 0.181 0.000 1.156 50 A CA 1.321 53.438 52.037 0.133 0.000 0.671 50 A CB -1.425 17.652 19.000 0.129 0.000 0.794 50 A HN 1.121 nan 8.150 nan 0.000 0.459 51 G N 0.002 108.892 108.800 0.150 0.000 2.470 51 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.220 51 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.220 51 G C 1.522 176.501 174.900 0.132 0.000 1.121 51 G CA 1.274 46.453 45.100 0.131 0.000 0.766 51 G HN 0.881 nan 8.290 nan 0.000 0.553 52 S N -1.905 113.898 115.700 0.172 0.000 2.634 52 S HA 0.237 4.707 4.470 -0.000 0.000 0.221 52 S C 0.373 175.175 174.600 0.337 0.000 0.952 52 S CA -0.382 57.941 58.200 0.205 0.000 0.930 52 S CB -0.255 63.090 63.200 0.243 0.000 0.780 52 S HN 0.172 nan 8.310 nan 0.000 0.498 53 c N 2.396 121.179 118.600 0.305 0.000 2.534 53 c HA 0.603 5.172 4.570 -0.000 0.000 0.309 53 c C -0.521 173.800 174.090 0.384 0.000 1.072 53 c CA -0.987 55.554 56.329 0.352 0.000 1.441 53 c CB -0.937 41.718 42.510 0.242 0.000 1.906 53 c HN 0.648 nan 8.230 nan 0.000 0.429 54 L N 5.779 127.261 121.223 0.433 0.000 2.325 54 L HA 0.513 4.853 4.340 -0.000 0.000 0.279 54 L C 1.439 178.561 176.870 0.420 0.000 1.054 54 L CA -0.459 54.620 54.840 0.397 0.000 0.804 54 L CB 1.190 43.508 42.059 0.433 0.000 1.200 54 L HN 0.659 nan 8.230 nan 0.000 0.436 55 R N 0.955 121.611 120.500 0.260 0.000 2.120 55 R HA -0.026 4.314 4.340 -0.000 0.000 0.234 55 R C -0.065 176.448 176.300 0.356 0.000 1.123 55 R CA 1.140 57.372 56.100 0.220 0.000 0.975 55 R CB 0.064 30.393 30.300 0.048 0.000 0.866 55 R HN 0.504 nan 8.270 nan 0.000 0.446 56 K N 0.214 120.828 120.400 0.356 0.000 2.324 56 K HA 0.207 4.527 4.320 -0.000 0.000 0.253 56 K C -1.270 175.475 176.600 0.243 0.000 0.932 56 K CA -0.732 55.739 56.287 0.308 0.000 0.799 56 K CB 2.044 34.638 32.500 0.157 0.000 1.154 56 K HN -0.165 nan 8.250 nan 0.000 0.425 57 F N 1.114 120.893 119.950 -0.285 0.000 2.399 57 F HA 0.543 5.070 4.527 -0.000 0.000 0.328 57 F C -0.238 175.335 175.800 -0.378 0.000 1.084 57 F CA -0.010 57.574 58.000 -0.694 0.000 1.053 57 F CB 1.650 39.721 39.000 -1.549 0.000 1.209 57 F HN 0.461 nan 8.300 nan 0.000 0.502 58 S N 1.748 116.454 115.700 -1.655 0.000 2.558 58 S HA 0.216 4.685 4.470 -0.000 0.000 0.277 58 S C 0.274 174.227 174.600 -1.079 0.000 1.143 58 S CA -0.080 57.511 58.200 -1.014 0.000 0.865 58 S CB 0.914 63.941 63.200 -0.288 0.000 1.102 58 S HN 0.966 nan 8.310 nan 0.000 0.454 59 T N 0.815 115.002 114.554 -0.611 0.000 3.035 59 T HA 0.127 4.477 4.350 -0.000 0.000 0.268 59 T C 0.609 175.216 174.700 -0.155 0.000 1.109 59 T CA 0.894 62.822 62.100 -0.286 0.000 1.119 59 T CB -0.246 68.537 68.868 -0.142 0.000 0.900 59 T HN 0.446 nan 8.240 nan 0.000 0.503 60 M N 2.452 121.954 119.600 -0.164 0.000 2.073 60 M HA 0.374 4.854 4.480 -0.000 0.000 0.218 60 M C -2.677 173.602 176.300 -0.035 0.000 0.949 60 M CA -2.921 52.257 55.300 -0.203 0.000 0.722 60 M CB 1.882 34.285 32.600 -0.329 0.000 1.762 60 M HN -0.226 nan 8.290 nan 0.000 0.348 61 P HA 0.134 nan 4.420 nan 0.000 0.253 61 P C -0.683 176.787 177.300 0.283 0.000 1.281 61 P CA 0.473 63.687 63.100 0.191 0.000 0.792 61 P CB -0.542 31.335 31.700 0.294 0.000 1.193 62 F N -0.418 119.644 119.950 0.186 0.000 2.685 62 F HA 0.709 5.236 4.527 -0.000 0.000 0.315 62 F C -1.431 174.528 175.800 0.265 0.000 1.126 62 F CA -1.997 56.102 58.000 0.166 0.000 0.950 62 F CB 0.448 39.536 39.000 0.145 0.000 1.360 62 F HN -0.279 nan 8.300 nan 0.000 0.469 63 L N 0.367 121.820 121.223 0.383 0.000 2.341 63 L HA 0.930 5.270 4.340 -0.000 0.000 0.254 63 L C -1.184 175.911 176.870 0.376 0.000 1.040 63 L CA -1.526 53.484 54.840 0.283 0.000 0.837 63 L CB 1.568 43.696 42.059 0.114 0.000 1.425 63 L HN 0.844 nan 8.230 nan 0.000 0.414 64 F N -1.679 118.392 119.950 0.202 0.000 2.576 64 F HA 0.912 5.439 4.527 -0.000 0.000 0.313 64 F C -0.845 175.014 175.800 0.099 0.000 1.078 64 F CA -1.297 56.796 58.000 0.155 0.000 0.921 64 F CB 1.395 40.490 39.000 0.159 0.000 1.232 64 F HN 0.646 nan 8.300 nan 0.000 0.459 65 c N 3.044 121.807 118.600 0.272 0.000 2.507 65 c HA 0.654 5.224 4.570 -0.000 0.000 0.319 65 c C -0.188 174.022 174.090 0.200 0.000 1.208 65 c CA -0.671 55.747 56.329 0.148 0.000 1.619 65 c CB 1.054 43.613 42.510 0.082 0.000 2.230 65 c HN 0.984 nan 8.230 nan 0.000 0.492 66 N N 0.717 119.510 118.700 0.155 0.000 2.604 66 N HA 0.371 5.111 4.740 -0.000 0.000 0.297 66 N C 0.478 176.035 175.510 0.078 0.000 1.266 66 N CA -0.958 52.172 53.050 0.134 0.000 0.961 66 N CB 0.309 38.881 38.487 0.143 0.000 1.166 66 N HN 0.659 nan 8.380 nan 0.000 0.601 67 I N -1.007 119.601 120.570 0.062 0.000 2.614 67 I HA -0.079 4.091 4.170 -0.000 0.000 0.258 67 I C 0.280 176.418 176.117 0.034 0.000 1.189 67 I CA 0.832 62.157 61.300 0.042 0.000 1.462 67 I CB -0.182 37.838 38.000 0.034 0.000 1.092 67 I HN 0.386 nan 8.210 nan 0.000 0.442 68 N N 1.866 120.588 118.700 0.037 0.000 2.314 68 N HA -0.047 4.693 4.740 -0.000 0.000 0.200 68 N C 0.179 175.703 175.510 0.024 0.000 1.135 68 N CA 0.204 53.271 53.050 0.028 0.000 0.835 68 N CB -0.344 38.159 38.487 0.028 0.000 0.989 68 N HN 0.313 nan 8.380 nan 0.000 0.478 69 N N 0.229 118.946 118.700 0.028 0.000 2.754 69 N HA -0.169 4.571 4.740 -0.000 0.000 0.248 69 N C -1.315 174.203 175.510 0.013 0.000 1.093 69 N CA 0.315 53.378 53.050 0.021 0.000 0.699 69 N CB -0.974 37.521 38.487 0.014 0.000 1.016 69 N HN -0.087 nan 8.380 nan 0.000 0.552 70 V N 1.154 121.077 119.914 0.016 0.000 2.495 70 V HA 0.463 4.583 4.120 -0.000 0.000 0.298 70 V C 0.551 176.631 176.094 -0.023 0.000 1.031 70 V CA -0.637 61.661 62.300 -0.003 0.000 0.871 70 V CB 2.001 33.826 31.823 0.003 0.000 0.988 70 V HN 0.283 nan 8.190 nan 0.000 0.432 71 c N 4.093 122.654 118.600 -0.064 0.000 2.435 71 c HA 0.591 5.161 4.570 -0.000 0.000 0.333 71 c C 0.046 173.991 174.090 -0.242 0.000 1.202 71 c CA -0.971 55.275 56.329 -0.140 0.000 1.830 71 c CB 1.157 43.614 42.510 -0.088 0.000 2.326 71 c HN 0.839 nan 8.230 nan 0.000 0.507 72 N N 0.980 119.354 118.700 -0.542 0.000 2.284 72 N HA 0.545 5.285 4.740 -0.000 0.000 0.300 72 N C -1.563 173.691 175.510 -0.427 0.000 1.047 72 N CA -0.291 52.433 53.050 -0.543 0.000 0.821 72 N CB 2.024 40.053 38.487 -0.764 0.000 1.337 72 N HN 0.670 nan 8.380 nan 0.000 0.482 73 F N 1.794 121.553 119.950 -0.319 0.000 2.493 73 F HA 0.497 5.023 4.527 -0.000 0.000 0.329 73 F C 0.678 176.375 175.800 -0.172 0.000 1.126 73 F CA -0.805 57.058 58.000 -0.228 0.000 0.937 73 F CB 1.021 39.921 39.000 -0.166 0.000 1.146 73 F HN 0.689 nan 8.300 nan 0.000 0.442 74 A N 3.509 125.813 122.820 -0.860 0.000 2.771 74 A HA -0.260 4.060 4.320 -0.000 0.000 0.294 74 A C 1.113 178.445 177.584 -0.420 0.000 1.500 74 A CA 1.457 53.018 52.037 -0.792 0.000 0.829 74 A CB -2.258 15.990 19.000 -1.253 0.000 0.998 74 A HN 0.791 nan 8.150 nan 0.000 0.526 75 S N -2.018 113.535 115.700 -0.245 0.000 2.511 75 S HA 0.186 4.656 4.470 -0.000 0.000 0.214 75 S C 1.283 175.853 174.600 -0.049 0.000 0.997 75 S CA 0.635 58.756 58.200 -0.132 0.000 0.908 75 S CB 0.320 63.461 63.200 -0.097 0.000 0.803 75 S HN 0.763 nan 8.310 nan 0.000 0.504 76 R N 1.306 121.811 120.500 0.008 0.000 2.449 76 R HA 0.374 4.714 4.340 -0.000 0.000 0.130 76 R C -0.692 175.570 176.300 -0.062 0.000 1.404 76 R CA -0.442 55.677 56.100 0.032 0.000 1.271 76 R CB 0.332 30.727 30.300 0.158 0.000 1.431 76 R HN 0.059 nan 8.270 nan 0.000 0.477 77 N N 1.343 120.001 118.700 -0.069 0.000 2.723 77 N HA 0.192 4.932 4.740 -0.000 0.000 0.290 77 N C -1.640 173.731 175.510 -0.231 0.000 1.882 77 N CA -0.073 52.864 53.050 -0.188 0.000 0.851 77 N CB 1.018 39.409 38.487 -0.161 0.000 1.234 77 N HN 0.327 nan 8.380 nan 0.000 0.491 78 D N 0.223 120.518 120.400 -0.176 0.000 2.385 78 D HA 0.432 5.072 4.640 -0.000 0.000 0.254 78 D C -0.248 175.963 176.300 -0.148 0.000 1.053 78 D CA 0.091 54.090 54.000 -0.001 0.000 0.992 78 D CB 1.152 42.073 40.800 0.201 0.000 1.145 78 D HN 0.093 nan 8.370 nan 0.000 0.523 79 Y N -0.845 119.546 120.300 0.153 0.000 2.605 79 Y HA 0.493 5.043 4.550 -0.000 0.000 0.343 79 Y C 0.147 176.040 175.900 -0.012 0.000 1.036 79 Y CA -1.060 57.031 58.100 -0.015 0.000 1.065 79 Y CB 1.711 40.074 38.460 -0.162 0.000 1.288 79 Y HN 0.226 nan 8.280 nan 0.000 0.481 80 S N -0.098 115.546 115.700 -0.093 0.000 2.540 80 S HA 0.775 5.245 4.470 -0.000 0.000 0.275 80 S C -1.995 172.365 174.600 -0.400 0.000 1.123 80 S CA -0.848 57.293 58.200 -0.098 0.000 0.907 80 S CB 1.044 64.354 63.200 0.183 0.000 1.081 80 S HN 0.505 nan 8.310 nan 0.000 0.476 81 Y N 0.602 120.676 120.300 -0.376 0.000 2.391 81 Y HA 0.688 5.238 4.550 -0.000 0.000 0.341 81 Y C -1.042 174.682 175.900 -0.295 0.000 0.965 81 Y CA -0.624 57.329 58.100 -0.245 0.000 1.067 81 Y CB 1.474 39.540 38.460 -0.656 0.000 1.199 81 Y HN 0.780 nan 8.280 nan 0.000 0.450 82 W N 3.167 124.608 121.300 0.235 0.000 2.844 82 W HA 0.666 5.326 4.660 -0.000 0.000 0.340 82 W C -1.091 175.576 176.519 0.246 0.000 1.093 82 W CA -1.064 56.422 57.345 0.235 0.000 1.212 82 W CB 0.985 30.622 29.460 0.294 0.000 1.422 82 W HN 0.254 nan 8.180 nan 0.000 0.515 83 L N 3.000 124.464 121.223 0.402 0.000 2.485 83 L HA 0.203 4.543 4.340 -0.000 0.000 0.275 83 L C 0.944 178.002 176.870 0.314 0.000 1.207 83 L CA 0.351 55.371 54.840 0.300 0.000 0.855 83 L CB 0.267 42.419 42.059 0.156 0.000 1.114 83 L HN 0.615 nan 8.230 nan 0.000 0.485 84 S N 0.391 116.252 115.700 0.267 0.000 2.739 84 S HA 0.720 5.190 4.470 -0.000 0.000 0.306 84 S C -0.169 174.540 174.600 0.182 0.000 1.115 84 S CA -0.513 57.835 58.200 0.247 0.000 0.985 84 S CB 1.927 65.312 63.200 0.307 0.000 1.133 84 S HN 0.675 nan 8.310 nan 0.000 0.541 85 T N -2.554 112.091 114.554 0.151 0.000 2.893 85 T HA 0.595 4.944 4.350 -0.000 0.000 0.279 85 T C -2.442 172.278 174.700 0.034 0.000 0.991 85 T CA -1.826 60.309 62.100 0.059 0.000 0.950 85 T CB 0.262 69.123 68.868 -0.012 0.000 1.223 85 T HN 0.380 nan 8.240 nan 0.000 0.585 86 P HA 0.234 nan 4.420 nan 0.000 0.253 86 P C -0.071 177.169 177.300 -0.101 0.000 1.260 86 P CA -0.008 63.061 63.100 -0.051 0.000 0.800 86 P CB -0.072 31.596 31.700 -0.052 0.000 1.162 87 E N 1.878 121.971 120.200 -0.178 0.000 2.465 87 E HA 0.041 4.391 4.350 -0.000 0.000 0.260 87 E C -2.077 174.400 176.600 -0.205 0.000 0.980 87 E CA -1.760 54.423 56.400 -0.363 0.000 0.927 87 E CB -0.382 28.775 29.700 -0.906 0.000 0.934 87 E HN 0.126 nan 8.360 nan 0.000 0.459 88 P HA 0.111 nan 4.420 nan 0.000 0.274 88 P C -0.541 176.875 177.300 0.193 0.000 1.231 88 P CA -0.010 63.088 63.100 -0.003 0.000 0.790 88 P CB 0.608 32.289 31.700 -0.033 0.000 0.951 89 M N 2.856 122.554 119.600 0.164 0.000 2.242 89 M HA 0.265 4.745 4.480 -0.000 0.000 0.344 89 M C -1.904 174.468 176.300 0.119 0.000 1.140 89 M CA -1.480 53.940 55.300 0.199 0.000 1.160 89 M CB -0.153 32.480 32.600 0.055 0.000 1.491 89 M HN 0.217 nan 8.290 nan 0.000 0.459 90 P HA 0.011 nan 4.420 nan 0.000 0.268 90 P C 0.321 177.636 177.300 0.025 0.000 1.208 90 P CA -0.155 62.983 63.100 0.064 0.000 0.777 90 P CB 0.483 32.210 31.700 0.045 0.000 0.875 91 M N 2.516 122.126 119.600 0.015 0.000 2.202 91 M HA -0.173 4.307 4.480 -0.000 0.000 0.262 91 M C 1.753 178.052 176.300 -0.002 0.000 1.063 91 M CA 1.950 57.252 55.300 0.002 0.000 1.097 91 M CB -1.155 31.446 32.600 0.001 0.000 1.382 91 M HN 0.421 nan 8.290 nan 0.000 0.413 92 S N -1.063 114.637 115.700 -0.000 0.000 2.419 92 S HA -0.139 4.331 4.470 -0.000 0.000 0.233 92 S C 1.432 176.026 174.600 -0.010 0.000 1.016 92 S CA 1.260 59.457 58.200 -0.004 0.000 0.974 92 S CB -0.559 62.640 63.200 -0.003 0.000 0.786 92 S HN 0.673 nan 8.310 nan 0.000 0.492 93 M N -0.824 118.766 119.600 -0.017 0.000 2.939 93 M HA -0.172 4.308 4.480 -0.000 0.000 0.202 93 M C 0.267 176.539 176.300 -0.046 0.000 0.592 93 M CA 0.471 55.751 55.300 -0.034 0.000 0.749 93 M CB -2.137 30.446 32.600 -0.029 0.000 2.692 93 M HN 0.590 nan 8.290 nan 0.000 0.382 94 A N 0.256 123.055 122.820 -0.034 0.000 2.316 94 A HA 0.724 5.044 4.320 -0.000 0.000 0.284 94 A C -2.116 175.434 177.584 -0.058 0.000 1.115 94 A CA -1.140 50.880 52.037 -0.029 0.000 0.812 94 A CB 0.158 19.150 19.000 -0.013 0.000 1.064 94 A HN 0.094 nan 8.150 nan 0.000 0.489 95 P HA 0.030 nan 4.420 nan 0.000 0.264 95 P C -0.464 176.775 177.300 -0.102 0.000 1.179 95 P CA 0.324 63.384 63.100 -0.067 0.000 0.763 95 P CB 0.197 31.912 31.700 0.025 0.000 0.806 96 I N 2.200 122.660 120.570 -0.185 0.000 2.532 96 I HA 0.336 4.506 4.170 -0.000 0.000 0.292 96 I C 1.020 177.055 176.117 -0.136 0.000 1.014 96 I CA 0.142 61.316 61.300 -0.209 0.000 1.340 96 I CB 0.833 38.569 38.000 -0.442 0.000 1.422 96 I HN 0.419 nan 8.210 nan 0.000 0.528 97 T N 0.462 114.964 114.554 -0.087 0.000 2.864 97 T HA 0.725 5.074 4.350 -0.000 0.000 0.299 97 T C 0.254 174.932 174.700 -0.036 0.000 1.166 97 T CA -0.096 61.972 62.100 -0.054 0.000 1.007 97 T CB 1.767 70.615 68.868 -0.034 0.000 1.219 97 T HN 1.144 nan 8.240 nan 0.000 0.506 98 G N 1.448 110.234 108.800 -0.022 0.000 2.594 98 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.297 98 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.297 98 G C 0.710 175.600 174.900 -0.016 0.000 1.273 98 G CA 0.639 45.732 45.100 -0.012 0.000 0.974 98 G HN 0.871 nan 8.290 nan 0.000 0.552 99 E N 1.395 121.588 120.200 -0.013 0.000 2.338 99 E HA -0.076 4.274 4.350 -0.000 0.000 0.197 99 E C 2.301 178.893 176.600 -0.012 0.000 1.007 99 E CA 0.916 57.305 56.400 -0.019 0.000 0.849 99 E CB -0.310 29.384 29.700 -0.009 0.000 0.774 99 E HN 0.494 nan 8.360 nan 0.000 0.506 100 N N 0.787 119.490 118.700 0.005 0.000 2.443 100 N HA -0.087 4.652 4.740 -0.000 0.000 0.184 100 N C 1.856 177.428 175.510 0.103 0.000 1.037 100 N CA 0.535 53.617 53.050 0.054 0.000 0.896 100 N CB -0.048 38.466 38.487 0.045 0.000 0.959 100 N HN 0.313 nan 8.380 nan 0.000 0.442 101 I N 0.761 121.327 120.570 -0.008 0.000 2.353 101 I HA -0.153 4.017 4.170 -0.000 0.000 0.248 101 I C 2.607 178.686 176.117 -0.063 0.000 1.119 101 I CA 0.446 61.705 61.300 -0.069 0.000 1.417 101 I CB -0.173 37.712 38.000 -0.193 0.000 1.078 101 I HN 0.048 nan 8.210 nan 0.000 0.421 102 R N 1.381 121.792 120.500 -0.150 0.000 2.140 102 R HA -0.211 4.129 4.340 -0.000 0.000 0.250 102 R C -0.553 175.700 176.300 -0.078 0.000 1.150 102 R CA 2.156 58.147 56.100 -0.182 0.000 0.966 102 R CB -1.306 28.930 30.300 -0.108 0.000 0.869 102 R HN 0.243 nan 8.270 nan 0.000 0.445 103 P HA -0.107 nan 4.420 nan 0.000 0.225 103 P C 0.309 177.460 177.300 -0.249 0.000 1.148 103 P CA 1.187 64.194 63.100 -0.156 0.000 0.779 103 P CB -0.015 31.538 31.700 -0.247 0.000 0.780 104 F N -1.695 118.198 119.950 -0.094 0.000 2.754 104 F HA 0.115 4.642 4.527 -0.000 0.000 0.297 104 F C 1.101 176.869 175.800 -0.053 0.000 1.122 104 F CA -0.060 57.910 58.000 -0.050 0.000 1.400 104 F CB -0.115 38.855 39.000 -0.050 0.000 1.117 104 F HN -0.213 nan 8.300 nan 0.000 0.587 105 I N 0.323 120.908 120.570 0.025 0.000 2.342 105 I HA 0.115 4.284 4.170 -0.000 0.000 0.291 105 I C 0.751 176.950 176.117 0.137 0.000 1.010 105 I CA -0.657 60.655 61.300 0.021 0.000 1.308 105 I CB 0.719 38.545 38.000 -0.290 0.000 1.400 105 I HN -0.134 nan 8.210 nan 0.000 0.488 106 S N 7.304 123.132 115.700 0.214 0.000 2.572 106 S HA 0.295 4.764 4.470 -0.000 0.000 0.279 106 S C 0.257 175.001 174.600 0.240 0.000 1.341 106 S CA -0.365 57.959 58.200 0.207 0.000 1.043 106 S CB 0.567 63.906 63.200 0.231 0.000 0.887 106 S HN 0.453 nan 8.310 nan 0.000 0.516 107 R N 1.267 121.852 120.500 0.143 0.000 2.758 107 R HA 0.663 5.002 4.340 -0.000 0.000 0.265 107 R C -0.262 176.114 176.300 0.126 0.000 1.016 107 R CA -0.535 55.609 56.100 0.073 0.000 1.040 107 R CB 0.794 31.063 30.300 -0.051 0.000 1.152 107 R HN 0.903 nan 8.270 nan 0.000 0.503 108 c N -1.915 116.743 118.600 0.096 0.000 3.236 108 c HA 0.961 5.530 4.570 -0.000 0.000 0.312 108 c C -0.568 173.548 174.090 0.044 0.000 1.374 108 c CA -1.256 55.078 56.329 0.007 0.000 1.455 108 c CB 1.482 43.949 42.510 -0.071 0.000 1.834 108 c HN 0.817 nan 8.230 nan 0.000 0.460 109 A N 0.543 123.315 122.820 -0.079 0.000 2.374 109 A HA 0.764 5.084 4.320 -0.000 0.000 0.305 109 A C -1.131 176.303 177.584 -0.249 0.000 1.053 109 A CA -0.399 51.550 52.037 -0.147 0.000 0.726 109 A CB 1.207 20.160 19.000 -0.078 0.000 1.229 109 A HN 1.304 nan 8.150 nan 0.000 0.431 110 V N 2.008 121.671 119.914 -0.419 0.000 2.350 110 V HA 0.360 4.480 4.120 -0.000 0.000 0.276 110 V C -0.266 175.610 176.094 -0.363 0.000 1.028 110 V CA -0.361 61.671 62.300 -0.446 0.000 0.860 110 V CB 0.471 31.766 31.823 -0.881 0.000 0.990 110 V HN 0.994 nan 8.190 nan 0.000 0.453 111 c N 3.806 122.300 118.600 -0.177 0.000 2.493 111 c HA 0.592 5.162 4.570 -0.000 0.000 0.326 111 c C 0.210 174.277 174.090 -0.040 0.000 1.200 111 c CA -1.010 55.260 56.329 -0.099 0.000 1.739 111 c CB 1.274 43.769 42.510 -0.026 0.000 2.300 111 c HN 0.913 nan 8.230 nan 0.000 0.500 112 E N 1.318 121.502 120.200 -0.025 0.000 2.134 112 E HA 0.594 4.944 4.350 -0.000 0.000 0.278 112 E C -0.494 176.133 176.600 0.046 0.000 0.959 112 E CA -0.138 56.267 56.400 0.009 0.000 0.783 112 E CB 0.980 30.671 29.700 -0.015 0.000 1.095 112 E HN 0.868 nan 8.360 nan 0.000 0.399 113 A N 5.230 128.110 122.820 0.101 0.000 2.320 113 A HA 0.493 4.812 4.320 -0.000 0.000 0.334 113 A C -1.888 175.803 177.584 0.178 0.000 1.147 113 A CA -1.437 50.673 52.037 0.123 0.000 0.820 113 A CB 0.907 19.983 19.000 0.127 0.000 1.218 113 A HN 0.689 nan 8.150 nan 0.000 0.482 114 P HA 0.075 nan 4.420 nan 0.000 0.225 114 P C 0.468 177.912 177.300 0.240 0.000 1.156 114 P CA 1.716 64.903 63.100 0.145 0.000 0.787 114 P CB 0.361 32.099 31.700 0.063 0.000 0.802 115 A N -1.100 121.816 122.820 0.160 0.000 2.548 115 A HA 0.731 5.050 4.320 -0.000 0.000 0.282 115 A C -0.513 176.882 177.584 -0.314 0.000 1.288 115 A CA -0.774 51.215 52.037 -0.080 0.000 0.748 115 A CB 0.584 19.433 19.000 -0.251 0.000 1.339 115 A HN -0.112 nan 8.150 nan 0.000 0.475 116 M N 0.699 119.919 119.600 -0.634 0.000 2.342 116 M HA 0.496 4.976 4.480 -0.000 0.000 0.332 116 M C -0.939 175.273 176.300 -0.146 0.000 1.166 116 M CA -0.494 54.521 55.300 -0.475 0.000 1.086 116 M CB 1.600 33.874 32.600 -0.543 0.000 1.541 116 M HN 0.409 nan 8.290 nan 0.000 0.462 117 V N 3.404 123.321 119.914 0.005 0.000 2.769 117 V HA 0.673 4.792 4.120 -0.000 0.000 0.312 117 V C -0.185 175.983 176.094 0.123 0.000 1.058 117 V CA -0.741 61.621 62.300 0.103 0.000 0.952 117 V CB 1.863 33.693 31.823 0.012 0.000 1.019 117 V HN 0.997 nan 8.190 nan 0.000 0.445 118 M N 2.558 122.207 119.600 0.082 0.000 2.755 118 M HA 0.987 5.467 4.480 -0.000 0.000 0.273 118 M C -1.448 174.755 176.300 -0.162 0.000 1.278 118 M CA -0.794 54.471 55.300 -0.059 0.000 0.819 118 M CB 2.385 34.870 32.600 -0.192 0.000 1.694 118 M HN 0.665 nan 8.290 nan 0.000 0.460 119 A N 1.266 123.978 122.820 -0.179 0.000 2.414 119 A HA 0.829 5.148 4.320 -0.000 0.000 0.306 119 A C -0.948 176.449 177.584 -0.312 0.000 1.054 119 A CA -0.614 51.271 52.037 -0.252 0.000 0.724 119 A CB 1.720 20.619 19.000 -0.170 0.000 1.267 119 A HN 1.395 nan 8.150 nan 0.000 0.418 120 V N -0.023 119.645 119.914 -0.410 0.000 2.735 120 V HA 0.721 4.840 4.120 -0.000 0.000 0.310 120 V C -0.767 175.034 176.094 -0.487 0.000 1.061 120 V CA -0.725 61.365 62.300 -0.348 0.000 0.913 120 V CB 1.685 33.359 31.823 -0.249 0.000 1.005 120 V HN 0.879 nan 8.190 nan 0.000 0.428 121 H N 2.679 121.727 119.070 -0.037 0.000 2.495 121 H HA 0.464 5.020 4.556 -0.000 0.000 0.348 121 H C 0.643 175.961 175.328 -0.016 0.000 1.113 121 H CA 0.136 56.181 56.048 -0.004 0.000 1.195 121 H CB 2.445 32.223 29.762 0.026 0.000 1.521 121 H HN 0.894 nan 8.280 nan 0.000 0.509 122 S N 1.482 117.234 115.700 0.086 0.000 2.456 122 S HA -0.073 4.396 4.470 -0.000 0.000 0.224 122 S C 0.626 175.252 174.600 0.044 0.000 1.035 122 S CA 0.119 58.340 58.200 0.036 0.000 0.940 122 S CB 0.271 63.473 63.200 0.003 0.000 0.799 122 S HN 0.745 nan 8.310 nan 0.000 0.508 123 Q N 1.107 120.951 119.800 0.073 0.000 2.503 123 Q HA -0.144 4.196 4.340 -0.000 0.000 0.267 123 Q C -0.076 175.932 176.000 0.013 0.000 1.030 123 Q CA 0.936 56.769 55.803 0.051 0.000 1.041 123 Q CB -2.557 26.199 28.738 0.030 0.000 1.406 123 Q HN 0.912 nan 8.270 nan 0.000 0.524 124 T N -4.781 109.777 114.554 0.008 0.000 2.754 124 T HA 0.614 4.964 4.350 -0.000 0.000 0.296 124 T C 0.564 175.249 174.700 -0.025 0.000 1.205 124 T CA -0.959 61.127 62.100 -0.023 0.000 1.009 124 T CB 0.946 69.799 68.868 -0.026 0.000 1.368 124 T HN -0.030 nan 8.240 nan 0.000 0.509 125 I N -0.205 120.339 120.570 -0.042 0.000 2.928 125 I HA 0.073 4.243 4.170 -0.000 0.000 0.266 125 I C 1.002 177.091 176.117 -0.047 0.000 1.234 125 I CA 0.755 62.028 61.300 -0.045 0.000 1.483 125 I CB -1.349 36.622 38.000 -0.047 0.000 1.097 125 I HN 0.655 nan 8.210 nan 0.000 0.455 126 Q N 0.580 120.357 119.800 -0.039 0.000 2.340 126 Q HA 0.252 4.592 4.340 -0.000 0.000 0.249 126 Q C -0.097 175.876 176.000 -0.044 0.000 0.957 126 Q CA 0.012 55.792 55.803 -0.038 0.000 0.882 126 Q CB 1.040 29.760 28.738 -0.030 0.000 1.235 126 Q HN 0.025 nan 8.270 nan 0.000 0.439 127 I N 4.898 125.439 120.570 -0.048 0.000 2.396 127 I HA 0.143 4.313 4.170 -0.000 0.000 0.289 127 I C -1.930 174.157 176.117 -0.049 0.000 1.056 127 I CA -2.298 58.970 61.300 -0.055 0.000 1.365 127 I CB 0.220 38.190 38.000 -0.049 0.000 1.407 127 I HN 0.476 nan 8.210 nan 0.000 0.509 128 P HA 0.072 nan 4.420 nan 0.000 0.271 128 P C -0.412 176.844 177.300 -0.072 0.000 1.220 128 P CA -0.316 62.746 63.100 -0.064 0.000 0.768 128 P CB 0.926 32.579 31.700 -0.077 0.000 0.848 129 Q N 2.441 122.204 119.800 -0.061 0.000 2.373 129 Q HA 0.154 4.494 4.340 -0.000 0.000 0.255 129 Q C -0.542 175.412 176.000 -0.077 0.000 0.980 129 Q CA -0.387 55.383 55.803 -0.055 0.000 0.882 129 Q CB 0.530 29.246 28.738 -0.037 0.000 1.249 129 Q HN 0.501 nan 8.270 nan 0.000 0.438 130 c N 5.270 123.834 118.600 -0.060 0.000 2.662 130 c HA 0.237 4.806 4.570 -0.000 0.000 0.420 130 c C -1.884 172.164 174.090 -0.071 0.000 1.314 130 c CA -0.990 55.297 56.329 -0.070 0.000 1.963 130 c CB -0.490 42.027 42.510 0.012 0.000 2.686 130 c HN 0.742 nan 8.230 nan 0.000 0.609 131 P HA 0.080 nan 4.420 nan 0.000 0.268 131 P C -0.217 177.117 177.300 0.056 0.000 1.208 131 P CA 0.288 63.281 63.100 -0.179 0.000 0.777 131 P CB 0.221 31.597 31.700 -0.539 0.000 0.875 132 T N 2.179 116.776 114.554 0.072 0.000 2.871 132 T HA 0.307 4.656 4.350 -0.000 0.000 0.296 132 T C 1.353 176.200 174.700 0.245 0.000 0.998 132 T CA 1.444 63.616 62.100 0.120 0.000 1.162 132 T CB -0.496 68.412 68.868 0.068 0.000 0.947 132 T HN 0.829 nan 8.240 nan 0.000 0.536 133 G N 2.353 111.267 108.800 0.190 0.000 2.176 133 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.232 133 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.232 133 G C -0.371 174.557 174.900 0.047 0.000 0.986 133 G CA -0.663 44.507 45.100 0.116 0.000 0.643 133 G HN 0.642 nan 8.290 nan 0.000 0.522 134 W N 1.467 122.739 121.300 -0.047 0.000 2.739 134 W HA 0.702 5.361 4.660 -0.001 0.000 0.331 134 W C 0.481 176.967 176.519 -0.054 0.000 1.049 134 W CA -0.314 56.996 57.345 -0.059 0.000 1.234 134 W CB 1.667 31.082 29.460 -0.074 0.000 1.404 134 W HN 0.510 nan 8.180 nan 0.000 0.477 135 S N 0.634 116.408 115.700 0.124 0.000 2.608 135 S HA 0.620 5.090 4.470 -0.000 0.000 0.291 135 S C -0.120 174.514 174.600 0.058 0.000 1.146 135 S CA -0.857 57.384 58.200 0.068 0.000 1.043 135 S CB 1.726 64.941 63.200 0.025 0.000 1.037 135 S HN 0.373 nan 8.310 nan 0.000 0.520 136 S N 0.978 116.700 115.700 0.035 0.000 2.531 136 S HA 0.317 4.787 4.470 -0.000 0.000 0.279 136 S C 0.641 175.256 174.600 0.024 0.000 1.305 136 S CA -0.732 57.476 58.200 0.012 0.000 1.058 136 S CB -0.426 62.785 63.200 0.019 0.000 0.899 136 S HN 0.692 nan 8.310 nan 0.000 0.493 137 L N 3.328 124.540 121.223 -0.019 0.000 2.362 137 L HA 0.429 4.768 4.340 -0.000 0.000 0.204 137 L C 0.076 177.108 176.870 0.271 0.000 1.060 137 L CA -0.077 54.804 54.840 0.068 0.000 0.827 137 L CB 0.126 42.140 42.059 -0.075 0.000 1.027 137 L HN 0.877 nan 8.230 nan 0.000 0.474 138 W N 0.344 121.672 121.300 0.048 0.000 2.986 138 W HA 0.534 5.194 4.660 -0.000 0.000 0.345 138 W C -1.777 174.764 176.519 0.038 0.000 1.191 138 W CA -1.794 55.580 57.345 0.049 0.000 1.170 138 W CB -0.078 29.423 29.460 0.067 0.000 1.438 138 W HN -0.039 nan 8.180 nan 0.000 0.567 139 I N 0.665 121.470 120.570 0.391 0.000 2.957 139 I HA 1.112 5.282 4.170 -0.000 0.000 0.310 139 I C 0.203 176.513 176.117 0.322 0.000 1.063 139 I CA -0.650 60.783 61.300 0.222 0.000 1.033 139 I CB 1.993 40.041 38.000 0.081 0.000 1.230 139 I HN 1.101 nan 8.210 nan 0.000 0.447 140 G N 1.662 110.559 108.800 0.162 0.000 2.529 140 G HA2 0.442 4.402 3.960 -0.000 0.000 0.238 140 G HA3 0.442 4.402 3.960 -0.000 0.000 0.238 140 G C -2.238 172.616 174.900 -0.078 0.000 1.207 140 G CA -0.629 44.582 45.100 0.185 0.000 0.928 140 G HN 0.572 nan 8.290 nan 0.000 0.495 141 Y N 0.609 121.140 120.300 0.386 0.000 2.409 141 Y HA 0.593 5.143 4.550 -0.000 0.000 0.343 141 Y C 0.491 176.793 175.900 0.669 0.000 0.973 141 Y CA -0.805 57.568 58.100 0.456 0.000 1.064 141 Y CB 2.440 41.141 38.460 0.402 0.000 1.207 141 Y HN 0.299 nan 8.280 nan 0.000 0.452 142 S N 3.926 120.073 115.700 0.745 0.000 2.465 142 S HA 0.065 4.535 4.470 -0.000 0.000 0.307 142 S C -0.768 174.263 174.600 0.719 0.000 1.187 142 S CA -0.092 58.504 58.200 0.661 0.000 1.141 142 S CB -0.739 62.712 63.200 0.419 0.000 1.108 142 S HN 0.406 nan 8.310 nan 0.000 0.525 143 F N 4.944 125.074 119.950 0.300 0.000 2.385 143 F HA 0.419 4.946 4.527 -0.000 0.000 0.360 143 F C 0.571 176.292 175.800 -0.132 0.000 1.122 143 F CA -1.071 56.822 58.000 -0.179 0.000 1.090 143 F CB 0.504 39.345 39.000 -0.265 0.000 1.150 143 F HN 0.300 nan 8.300 nan 0.000 0.472 144 V N 6.004 125.726 119.914 -0.320 0.000 2.521 144 V HA 0.130 4.250 4.120 -0.000 0.000 0.239 144 V C 0.637 176.394 176.094 -0.562 0.000 1.053 144 V CA 1.404 63.490 62.300 -0.358 0.000 1.073 144 V CB -0.330 31.395 31.823 -0.164 0.000 0.746 144 V HN 0.785 nan 8.190 nan 0.000 0.476 145 M N -0.265 118.998 119.600 -0.562 0.000 3.331 145 M HA 0.600 5.080 4.480 -0.000 0.000 0.281 145 M C -1.531 174.604 176.300 -0.275 0.000 1.338 145 M CA -0.777 54.150 55.300 -0.622 0.000 0.827 145 M CB 2.401 34.625 32.600 -0.626 0.000 1.674 145 M HN 0.328 nan 8.290 nan 0.000 0.477 146 H N -1.357 117.594 119.070 -0.198 0.000 3.003 146 H HA 0.746 5.302 4.556 -0.000 0.000 0.327 146 H C -2.017 173.318 175.328 0.011 0.000 1.353 146 H CA -0.320 55.818 56.048 0.151 0.000 1.142 146 H CB 1.702 31.519 29.762 0.092 0.000 1.864 146 H HN 1.015 nan 8.280 nan 0.000 0.529 147 T N -1.671 113.134 114.554 0.417 0.000 2.894 147 T HA 0.606 4.956 4.350 -0.000 0.000 0.309 147 T C -0.414 174.522 174.700 0.392 0.000 1.208 147 T CA -0.237 62.015 62.100 0.254 0.000 1.016 147 T CB 2.700 71.731 68.868 0.271 0.000 1.192 147 T HN 0.702 nan 8.240 nan 0.000 0.491 148 S N 0.082 115.936 115.700 0.257 0.000 4.020 148 S HA 0.762 5.232 4.470 -0.000 0.000 0.201 148 S C 0.004 174.699 174.600 0.158 0.000 1.194 148 S CA 0.096 58.466 58.200 0.284 0.000 1.383 148 S CB -0.136 63.313 63.200 0.416 0.000 1.745 148 S HN 1.452 nan 8.310 nan 0.000 0.739 149 A N 0.456 123.345 122.820 0.114 0.000 2.540 149 A HA 0.458 4.778 4.320 -0.000 0.000 0.239 149 A C 1.369 178.932 177.584 -0.036 0.000 1.061 149 A CA 0.814 52.836 52.037 -0.025 0.000 0.758 149 A CB -1.386 17.444 19.000 -0.283 0.000 0.991 149 A HN 2.035 nan 8.150 nan 0.000 0.502 150 G N 1.012 109.820 108.800 0.012 0.000 2.187 150 G HA2 0.071 4.030 3.960 -0.000 0.000 0.261 150 G HA3 0.071 4.030 3.960 -0.000 0.000 0.261 150 G C 1.145 176.066 174.900 0.035 0.000 1.000 150 G CA 1.274 46.389 45.100 0.026 0.000 0.718 150 G HN 2.714 nan 8.290 nan 0.000 0.519 151 A N -2.334 120.522 122.820 0.061 0.000 2.861 151 A HA -0.176 4.144 4.320 -0.000 0.000 0.261 151 A C 0.793 178.392 177.584 0.024 0.000 1.351 151 A CA 2.350 54.436 52.037 0.081 0.000 0.904 151 A CB -1.281 17.766 19.000 0.079 0.000 1.076 151 A HN 0.996 nan 8.150 nan 0.000 0.729 152 E N -0.579 119.622 120.200 0.001 0.000 2.349 152 E HA 0.636 4.986 4.350 -0.000 0.000 0.262 152 E C 0.751 177.278 176.600 -0.121 0.000 1.088 152 E CA 0.825 57.197 56.400 -0.047 0.000 0.899 152 E CB 1.357 31.054 29.700 -0.005 0.000 1.044 152 E HN 1.277 nan 8.360 nan 0.000 0.420 153 G N -0.343 108.274 108.800 -0.306 0.000 2.348 153 G HA2 0.447 4.406 3.960 -0.000 0.000 0.296 153 G HA3 0.447 4.406 3.960 -0.000 0.000 0.296 153 G C -1.047 173.343 174.900 -0.849 0.000 1.258 153 G CA 0.126 44.785 45.100 -0.735 0.000 0.868 153 G HN 0.659 nan 8.290 nan 0.000 0.488 154 S N -2.276 112.690 115.700 -1.223 0.000 2.757 154 S HA 0.955 5.425 4.470 -0.000 0.000 0.285 154 S C -0.078 173.892 174.600 -1.049 0.000 1.196 154 S CA 0.255 57.924 58.200 -0.885 0.000 0.856 154 S CB 1.430 64.249 63.200 -0.634 0.000 1.212 154 S HN 2.395 nan 8.310 nan 0.000 0.516 155 G N -0.573 107.848 108.800 -0.632 0.000 2.721 155 G HA2 0.625 4.585 3.960 -0.000 0.000 0.296 155 G HA3 0.625 4.585 3.960 -0.000 0.000 0.296 155 G C -2.097 172.591 174.900 -0.353 0.000 1.383 155 G CA -0.700 44.065 45.100 -0.559 0.000 0.788 155 G HN 0.590 nan 8.290 nan 0.000 0.500 156 Q N -0.600 119.000 119.800 -0.334 0.000 2.301 156 Q HA 0.676 5.015 4.340 -0.000 0.000 0.267 156 Q C -0.240 175.684 176.000 -0.127 0.000 1.035 156 Q CA -0.896 54.795 55.803 -0.186 0.000 0.856 156 Q CB 2.069 30.715 28.738 -0.153 0.000 1.337 156 Q HN 0.811 nan 8.270 nan 0.000 0.450 157 A N 2.309 125.097 122.820 -0.053 0.000 2.354 157 A HA 0.297 4.617 4.320 -0.000 0.000 0.281 157 A C 0.897 178.491 177.584 0.015 0.000 1.174 157 A CA -0.318 51.701 52.037 -0.030 0.000 0.828 157 A CB -0.104 18.893 19.000 -0.006 0.000 1.099 157 A HN 0.820 nan 8.150 nan 0.000 0.516 158 L N 2.069 123.291 121.223 -0.001 0.000 2.450 158 L HA -0.178 4.162 4.340 -0.000 0.000 0.224 158 L C 2.409 179.389 176.870 0.184 0.000 1.149 158 L CA 1.267 56.148 54.840 0.069 0.000 0.816 158 L CB -0.223 41.803 42.059 -0.056 0.000 0.932 158 L HN 0.834 nan 8.230 nan 0.000 0.449 159 A N -1.497 121.370 122.820 0.078 0.000 2.238 159 A HA 0.069 4.389 4.320 -0.000 0.000 0.210 159 A C 1.249 178.850 177.584 0.029 0.000 1.179 159 A CA 0.170 52.228 52.037 0.035 0.000 0.827 159 A CB 0.051 19.050 19.000 -0.002 0.000 0.856 159 A HN 0.273 nan 8.150 nan 0.000 0.488 160 S N -0.452 115.289 115.700 0.068 0.000 2.616 160 S HA 0.444 4.913 4.470 -0.000 0.000 0.277 160 S C -1.937 172.730 174.600 0.111 0.000 1.234 160 S CA -1.388 56.858 58.200 0.077 0.000 1.028 160 S CB 1.202 64.454 63.200 0.086 0.000 0.988 160 S HN 0.023 nan 8.310 nan 0.000 0.522 161 P HA 0.045 nan 4.420 nan 0.000 0.222 161 P C 1.384 178.899 177.300 0.359 0.000 1.147 161 P CA 0.991 64.187 63.100 0.159 0.000 0.790 161 P CB -0.193 31.596 31.700 0.149 0.000 0.780 162 G N -0.005 108.977 108.800 0.304 0.000 2.498 162 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.219 162 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.219 162 G C 1.356 176.451 174.900 0.324 0.000 1.119 162 G CA 0.984 46.277 45.100 0.321 0.000 0.766 162 G HN 0.420 nan 8.290 nan 0.000 0.552 163 S N -2.007 113.872 115.700 0.297 0.000 2.605 163 S HA 0.194 4.664 4.470 -0.000 0.000 0.217 163 S C 0.538 175.439 174.600 0.503 0.000 0.958 163 S CA -0.280 58.116 58.200 0.326 0.000 0.919 163 S CB -0.165 63.193 63.200 0.263 0.000 0.780 163 S HN 0.161 nan 8.310 nan 0.000 0.507 164 c N 2.361 121.257 118.600 0.493 0.000 2.647 164 c HA 0.618 5.188 4.570 -0.000 0.000 0.273 164 c C -0.519 173.948 174.090 0.628 0.000 1.088 164 c CA -1.010 55.639 56.329 0.533 0.000 1.529 164 c CB -1.153 41.568 42.510 0.350 0.000 1.810 164 c HN 0.554 nan 8.230 nan 0.000 0.422 165 L N 4.571 126.150 121.223 0.593 0.000 2.319 165 L HA 0.330 4.670 4.340 -0.000 0.000 0.280 165 L C 1.466 178.628 176.870 0.486 0.000 1.099 165 L CA 0.817 55.941 54.840 0.474 0.000 0.828 165 L CB 0.813 43.102 42.059 0.383 0.000 1.150 165 L HN 0.656 nan 8.230 nan 0.000 0.442 166 E N 1.911 122.290 120.200 0.298 0.000 2.110 166 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 166 E C -0.009 176.787 176.600 0.327 0.000 0.988 166 E CA 0.941 57.493 56.400 0.254 0.000 0.804 166 E CB 0.286 29.985 29.700 -0.001 0.000 0.745 166 E HN 0.549 nan 8.360 nan 0.000 0.458 167 E N 0.216 120.556 120.200 0.234 0.000 2.191 167 E HA 0.163 4.513 4.350 -0.000 0.000 0.263 167 E C -1.382 175.238 176.600 0.035 0.000 0.881 167 E CA -0.597 55.892 56.400 0.148 0.000 0.757 167 E CB 0.947 30.689 29.700 0.071 0.000 1.147 167 E HN -0.085 nan 8.360 nan 0.000 0.414 168 F N 4.789 124.479 119.950 -0.434 0.000 2.484 168 F HA 0.273 4.800 4.527 -0.000 0.000 0.360 168 F C -0.427 175.153 175.800 -0.366 0.000 1.101 168 F CA 0.106 57.695 58.000 -0.685 0.000 1.251 168 F CB 0.420 38.569 39.000 -1.418 0.000 1.132 168 F HN 0.314 nan 8.300 nan 0.000 0.570 169 R N 4.069 123.977 120.500 -0.987 0.000 2.533 169 R HA 0.140 4.479 4.340 -0.000 0.000 0.288 169 R C 0.562 176.419 176.300 -0.739 0.000 1.039 169 R CA 0.083 55.828 56.100 -0.592 0.000 0.909 169 R CB 1.570 31.737 30.300 -0.222 0.000 1.195 169 R HN 0.807 nan 8.270 nan 0.000 0.438 170 S N 0.858 116.250 115.700 -0.514 0.000 2.419 170 S HA -0.055 4.415 4.470 -0.000 0.000 0.233 170 S C 0.977 175.534 174.600 -0.071 0.000 1.016 170 S CA 0.900 58.959 58.200 -0.234 0.000 0.974 170 S CB 0.210 63.386 63.200 -0.040 0.000 0.786 170 S HN 0.619 nan 8.310 nan 0.000 0.492 171 A N 2.303 125.056 122.820 -0.111 0.000 2.978 171 A HA 0.592 4.912 4.320 -0.000 0.000 0.341 171 A C -1.695 175.879 177.584 -0.016 0.000 1.105 171 A CA -1.369 50.619 52.037 -0.082 0.000 0.819 171 A CB 0.844 19.792 19.000 -0.087 0.000 1.080 171 A HN 0.316 nan 8.150 nan 0.000 0.476 172 P HA 0.069 nan 4.420 nan 0.000 0.241 172 P C -0.138 177.306 177.300 0.240 0.000 1.191 172 P CA 0.677 63.819 63.100 0.071 0.000 0.771 172 P CB -0.343 31.320 31.700 -0.062 0.000 0.929 173 F N -1.543 118.506 119.950 0.164 0.000 2.629 173 F HA 0.697 5.224 4.527 -0.000 0.000 0.316 173 F C -1.036 174.799 175.800 0.058 0.000 1.081 173 F CA -2.101 55.988 58.000 0.148 0.000 0.954 173 F CB 0.911 39.992 39.000 0.135 0.000 1.337 173 F HN -0.328 nan 8.300 nan 0.000 0.474 174 I N 1.162 121.838 120.570 0.176 0.000 2.693 174 I HA 0.403 4.573 4.170 -0.000 0.000 0.303 174 I C -1.073 175.156 176.117 0.187 0.000 1.025 174 I CA -0.702 60.469 61.300 -0.214 0.000 1.086 174 I CB 1.994 39.748 38.000 -0.409 0.000 1.268 174 I HN 0.936 nan 8.210 nan 0.000 0.440 175 E N 6.205 126.449 120.200 0.073 0.000 2.156 175 E HA 0.410 4.760 4.350 -0.000 0.000 0.279 175 E C -1.712 174.746 176.600 -0.237 0.000 0.965 175 E CA -0.594 55.815 56.400 0.014 0.000 0.789 175 E CB 1.190 31.098 29.700 0.347 0.000 1.098 175 E HN 0.642 nan 8.360 nan 0.000 0.397 176 c N 3.384 121.769 118.600 -0.358 0.000 2.614 176 c HA 0.580 5.150 4.570 -0.000 0.000 0.320 176 c C -0.675 173.132 174.090 -0.471 0.000 1.200 176 c CA -0.675 55.415 56.329 -0.399 0.000 1.700 176 c CB 0.800 43.271 42.510 -0.065 0.000 2.275 176 c HN 0.869 nan 8.230 nan 0.000 0.492 177 H N -0.706 118.301 119.070 -0.105 0.000 2.731 177 H HA 0.452 5.008 4.556 -0.000 0.000 0.368 177 H C 1.086 176.283 175.328 -0.218 0.000 1.168 177 H CA -0.258 55.658 56.048 -0.220 0.000 1.181 177 H CB 1.069 30.688 29.762 -0.238 0.000 1.743 177 H HN 0.779 nan 8.280 nan 0.000 0.547 178 G N 0.279 108.988 108.800 -0.151 0.000 2.470 178 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.220 178 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.220 178 G C 1.535 176.305 174.900 -0.216 0.000 1.121 178 G CA 0.447 45.395 45.100 -0.253 0.000 0.766 178 G HN 0.543 nan 8.290 nan 0.000 0.553 179 R N -0.177 120.245 120.500 -0.130 0.000 2.285 179 R HA 0.147 4.487 4.340 -0.000 0.000 0.213 179 R C 1.908 178.163 176.300 -0.076 0.000 1.068 179 R CA 1.026 57.064 56.100 -0.102 0.000 1.004 179 R CB -0.157 30.103 30.300 -0.067 0.000 0.873 179 R HN 0.399 nan 8.270 nan 0.000 0.467 180 G N -0.553 108.205 108.800 -0.070 0.000 2.179 180 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.220 180 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.220 180 G C 0.144 175.022 174.900 -0.037 0.000 0.990 180 G CA 0.302 45.367 45.100 -0.059 0.000 0.646 180 G HN 0.481 nan 8.290 nan 0.000 0.517 181 T N -1.723 112.827 114.554 -0.007 0.000 2.928 181 T HA 0.702 5.052 4.350 -0.000 0.000 0.284 181 T C 0.071 174.688 174.700 -0.137 0.000 1.008 181 T CA -0.186 61.910 62.100 -0.006 0.000 1.057 181 T CB 2.664 71.609 68.868 0.129 0.000 1.018 181 T HN 0.750 nan 8.240 nan 0.000 0.493 182 c N 2.217 120.716 118.600 -0.168 0.000 2.898 182 c HA 0.950 5.520 4.570 -0.000 0.000 0.304 182 c C -0.232 173.702 174.090 -0.261 0.000 1.237 182 c CA -0.613 55.564 56.329 -0.253 0.000 1.529 182 c CB 1.750 44.123 42.510 -0.228 0.000 2.021 182 c HN 1.160 nan 8.230 nan 0.000 0.474 183 N N -0.713 117.815 118.700 -0.287 0.000 3.533 183 N HA 0.340 5.080 4.740 -0.000 0.000 0.229 183 N C -2.276 172.951 175.510 -0.473 0.000 1.418 183 N CA -0.575 52.234 53.050 -0.402 0.000 0.880 183 N CB 0.575 38.774 38.487 -0.480 0.000 1.415 183 N HN 0.599 nan 8.380 nan 0.000 0.491 184 Y N 0.960 121.010 120.300 -0.418 0.000 2.328 184 Y HA 0.478 5.028 4.550 -0.000 0.000 0.337 184 Y C -0.498 175.140 175.900 -0.436 0.000 1.008 184 Y CA -0.148 57.786 58.100 -0.277 0.000 1.129 184 Y CB 0.901 39.249 38.460 -0.186 0.000 1.185 184 Y HN 0.318 nan 8.280 nan 0.000 0.476 185 Y N 0.213 120.591 120.300 0.129 0.000 2.446 185 Y HA 0.481 5.031 4.550 -0.000 0.000 0.338 185 Y C 1.050 176.963 175.900 0.022 0.000 1.055 185 Y CA -0.841 57.312 58.100 0.088 0.000 1.101 185 Y CB 1.820 40.349 38.460 0.115 0.000 1.221 185 Y HN 0.728 nan 8.280 nan 0.000 0.460 186 A N 1.609 124.515 122.820 0.142 0.000 2.024 186 A HA -0.243 4.077 4.320 -0.000 0.000 0.220 186 A C 1.771 179.297 177.584 -0.096 0.000 1.164 186 A CA 2.049 54.096 52.037 0.017 0.000 0.643 186 A CB -0.679 18.339 19.000 0.030 0.000 0.806 186 A HN 0.861 nan 8.150 nan 0.000 0.451 187 N N 0.513 119.188 118.700 -0.042 0.000 2.461 187 N HA 0.196 4.936 4.740 -0.000 0.000 0.188 187 N C 0.472 175.796 175.510 -0.309 0.000 1.134 187 N CA 0.733 53.675 53.050 -0.181 0.000 0.878 187 N CB -0.596 37.889 38.487 -0.004 0.000 0.972 187 N HN 0.366 nan 8.380 nan 0.000 0.456 188 A N 0.337 123.063 122.820 -0.158 0.000 2.440 188 A HA 0.426 4.745 4.320 -0.000 0.000 0.251 188 A C -1.057 176.413 177.584 -0.190 0.000 1.089 188 A CA -0.187 51.829 52.037 -0.035 0.000 0.779 188 A CB -0.095 18.907 19.000 0.003 0.000 1.022 188 A HN 0.350 nan 8.150 nan 0.000 0.492 189 Y N 0.753 121.196 120.300 0.238 0.000 2.477 189 Y HA 0.487 5.037 4.550 -0.000 0.000 0.347 189 Y C 0.542 176.590 175.900 0.247 0.000 0.981 189 Y CA -0.516 57.653 58.100 0.114 0.000 1.033 189 Y CB 2.558 40.997 38.460 -0.036 0.000 1.245 189 Y HN 0.777 nan 8.280 nan 0.000 0.455 190 S N 2.003 117.895 115.700 0.320 0.000 2.482 190 S HA 0.732 5.202 4.470 -0.000 0.000 0.303 190 S C -1.279 173.405 174.600 0.140 0.000 1.091 190 S CA -0.717 57.733 58.200 0.416 0.000 1.057 190 S CB 0.832 64.312 63.200 0.467 0.000 1.031 190 S HN 0.431 nan 8.310 nan 0.000 0.485 191 F N 1.529 121.531 119.950 0.086 0.000 2.458 191 F HA 0.667 5.194 4.527 -0.000 0.000 0.336 191 F C -0.668 175.073 175.800 -0.099 0.000 1.114 191 F CA -0.665 57.372 58.000 0.061 0.000 0.987 191 F CB 1.395 40.379 39.000 -0.027 0.000 1.130 191 F HN 0.616 nan 8.300 nan 0.000 0.458 192 W N 3.354 124.889 121.300 0.391 0.000 2.864 192 W HA 0.655 5.315 4.660 -0.000 0.000 0.343 192 W C -1.129 175.534 176.519 0.240 0.000 1.109 192 W CA -0.946 56.617 57.345 0.364 0.000 1.192 192 W CB 0.887 30.604 29.460 0.428 0.000 1.426 192 W HN 0.175 nan 8.180 nan 0.000 0.529 193 L N 2.930 124.392 121.223 0.398 0.000 2.453 193 L HA 0.395 4.734 4.340 -0.000 0.000 0.272 193 L C 0.778 177.802 176.870 0.256 0.000 1.182 193 L CA -0.305 54.669 54.840 0.225 0.000 0.858 193 L CB 0.106 42.227 42.059 0.102 0.000 1.120 193 L HN 0.622 nan 8.230 nan 0.000 0.474 194 A N 2.180 125.113 122.820 0.189 0.000 2.271 194 A HA 0.569 4.888 4.320 -0.000 0.000 0.288 194 A C 0.166 177.802 177.584 0.086 0.000 1.094 194 A CA -0.444 51.699 52.037 0.178 0.000 0.828 194 A CB 0.686 19.806 19.000 0.199 0.000 1.091 194 A HN 0.719 nan 8.150 nan 0.000 0.493 195 T N -0.590 113.968 114.554 0.005 0.000 2.869 195 T HA 0.627 4.977 4.350 -0.000 0.000 0.295 195 T C -0.281 174.370 174.700 -0.081 0.000 0.987 195 T CA -0.070 61.988 62.100 -0.070 0.000 1.109 195 T CB 0.020 68.784 68.868 -0.174 0.000 0.932 195 T HN 0.382 nan 8.240 nan 0.000 0.518 196 I N 1.872 122.411 120.570 -0.053 0.000 2.533 196 I HA 0.327 4.497 4.170 -0.000 0.000 0.290 196 I C -0.205 175.885 176.117 -0.045 0.000 1.056 196 I CA -1.074 60.197 61.300 -0.048 0.000 1.057 196 I CB 2.259 40.233 38.000 -0.043 0.000 1.240 196 I HN 0.549 nan 8.210 nan 0.000 0.423 197 E N 5.079 125.254 120.200 -0.041 0.000 2.259 197 E HA 0.203 4.553 4.350 -0.000 0.000 0.281 197 E C 0.776 177.368 176.600 -0.014 0.000 1.027 197 E CA -0.326 56.058 56.400 -0.027 0.000 0.838 197 E CB 1.791 31.478 29.700 -0.022 0.000 1.066 197 E HN 0.502 nan 8.360 nan 0.000 0.401 198 R N 2.092 122.590 120.500 -0.004 0.000 2.153 198 R HA -0.219 4.121 4.340 -0.000 0.000 0.252 198 R C 1.858 178.179 176.300 0.035 0.000 1.158 198 R CA 1.964 58.073 56.100 0.015 0.000 0.975 198 R CB -0.006 30.306 30.300 0.020 0.000 0.871 198 R HN 0.348 nan 8.270 nan 0.000 0.450 199 S N 0.027 115.744 115.700 0.027 0.000 2.453 199 S HA -0.103 4.367 4.470 -0.000 0.000 0.231 199 S C 1.385 176.011 174.600 0.044 0.000 1.005 199 S CA 1.204 59.428 58.200 0.040 0.000 0.949 199 S CB 0.015 63.231 63.200 0.027 0.000 0.774 199 S HN 0.666 nan 8.310 nan 0.000 0.510 200 E N -0.002 120.209 120.200 0.018 0.000 2.472 200 E HA 0.113 4.463 4.350 -0.000 0.000 0.196 200 E C 1.804 178.385 176.600 -0.031 0.000 1.033 200 E CA -0.035 56.370 56.400 0.007 0.000 0.886 200 E CB -0.272 29.427 29.700 -0.002 0.000 0.944 200 E HN 0.455 nan 8.360 nan 0.000 0.492 201 M N 0.359 119.921 119.600 -0.063 0.000 2.089 201 M HA -0.155 4.325 4.480 -0.000 0.000 0.257 201 M C 0.642 176.671 176.300 -0.451 0.000 1.071 201 M CA 1.843 56.990 55.300 -0.255 0.000 1.096 201 M CB -0.349 32.090 32.600 -0.269 0.000 1.330 201 M HN 0.147 nan 8.290 nan 0.000 0.403 202 F N 0.237 120.190 119.950 0.005 0.000 2.837 202 F HA 0.260 4.787 4.527 -0.000 0.000 0.298 202 F C 0.352 176.156 175.800 0.006 0.000 1.161 202 F CA -0.306 57.697 58.000 0.005 0.000 1.353 202 F CB 0.148 39.150 39.000 0.002 0.000 0.951 202 F HN -0.199 nan 8.300 nan 0.000 0.508 203 K N 0.676 121.123 120.400 0.077 0.000 2.281 203 K HA 0.293 4.613 4.320 -0.000 0.000 0.242 203 K C -0.262 176.357 176.600 0.031 0.000 0.971 203 K CA -1.037 55.287 56.287 0.062 0.000 0.834 203 K CB 2.030 34.559 32.500 0.049 0.000 1.181 203 K HN -0.007 nan 8.250 nan 0.000 0.435 204 K N 2.664 123.084 120.400 0.033 0.000 2.472 204 K HA 0.054 4.374 4.320 -0.000 0.000 0.280 204 K C -2.110 174.501 176.600 0.018 0.000 1.028 204 K CA -0.888 55.413 56.287 0.023 0.000 1.045 204 K CB 0.037 32.551 32.500 0.024 0.000 0.902 204 K HN 0.157 nan 8.250 nan 0.000 0.478 205 P HA -0.003 nan 4.420 nan 0.000 0.265 205 P C -1.126 176.191 177.300 0.028 0.000 1.193 205 P CA 0.063 63.176 63.100 0.021 0.000 0.765 205 P CB 0.680 32.391 31.700 0.019 0.000 0.823 206 T N 5.149 119.727 114.554 0.041 0.000 2.723 206 T HA 0.301 4.651 4.350 -0.000 0.000 0.297 206 T C -1.977 172.739 174.700 0.027 0.000 0.925 206 T CA -1.033 61.089 62.100 0.036 0.000 1.030 206 T CB -0.232 68.664 68.868 0.045 0.000 0.905 206 T HN 0.286 nan 8.240 nan 0.000 0.502 207 P HA 0.296 nan 4.420 nan 0.000 0.266 207 P C -0.684 176.593 177.300 -0.039 0.000 1.195 207 P CA -0.289 62.801 63.100 -0.016 0.000 0.768 207 P CB 0.484 32.178 31.700 -0.010 0.000 0.838 208 S N -0.012 115.634 115.700 -0.089 0.000 2.537 208 S HA 0.626 5.096 4.470 -0.000 0.000 0.270 208 S C -1.039 173.483 174.600 -0.130 0.000 1.142 208 S CA -0.735 57.392 58.200 -0.122 0.000 0.870 208 S CB 1.381 64.456 63.200 -0.208 0.000 1.112 208 S HN 0.225 nan 8.310 nan 0.000 0.466 209 T N 3.193 117.693 114.554 -0.090 0.000 2.815 209 T HA 0.532 4.882 4.350 -0.000 0.000 0.289 209 T C -0.546 174.117 174.700 -0.063 0.000 1.000 209 T CA -0.508 61.552 62.100 -0.066 0.000 0.958 209 T CB 0.413 69.261 68.868 -0.033 0.000 0.944 209 T HN 0.599 nan 8.240 nan 0.000 0.442 210 L N 3.071 124.254 121.223 -0.068 0.000 2.331 210 L HA 0.641 4.981 4.340 -0.000 0.000 0.275 210 L C 0.383 177.237 176.870 -0.027 0.000 1.022 210 L CA -1.029 53.781 54.840 -0.051 0.000 0.812 210 L CB 1.478 43.496 42.059 -0.067 0.000 1.257 210 L HN 0.363 nan 8.230 nan 0.000 0.435 211 K N 0.840 121.227 120.400 -0.022 0.000 2.313 211 K HA 0.706 5.026 4.320 -0.000 0.000 0.235 211 K C -0.414 176.175 176.600 -0.018 0.000 1.035 211 K CA -0.971 55.307 56.287 -0.014 0.000 0.868 211 K CB 1.677 34.170 32.500 -0.011 0.000 1.232 211 K HN 0.660 nan 8.250 nan 0.000 0.459 212 A N 0.223 123.034 122.820 -0.013 0.000 2.609 212 A HA 0.260 4.580 4.320 -0.000 0.000 0.232 212 A C 0.884 178.453 177.584 -0.026 0.000 1.041 212 A CA 1.245 53.272 52.037 -0.017 0.000 0.753 212 A CB -1.096 17.894 19.000 -0.016 0.000 0.966 212 A HN 0.907 nan 8.150 nan 0.000 0.510 213 G N 0.886 109.666 108.800 -0.035 0.000 2.333 213 G HA2 -0.093 3.866 3.960 -0.000 0.000 0.296 213 G HA3 -0.093 3.866 3.960 -0.000 0.000 0.296 213 G C 0.159 175.034 174.900 -0.042 0.000 1.059 213 G CA 1.043 46.121 45.100 -0.038 0.000 1.050 213 G HN 1.839 nan 8.290 nan 0.000 0.508 214 E N -1.805 118.358 120.200 -0.062 0.000 1.862 214 E HA -0.064 4.286 4.350 -0.000 0.000 0.155 214 E C 1.661 178.209 176.600 -0.086 0.000 0.767 214 E CA 0.323 56.689 56.400 -0.057 0.000 1.260 214 E CB -0.777 28.904 29.700 -0.032 0.000 2.685 214 E HN 0.363 nan 8.360 nan 0.000 0.561 215 L N 0.708 121.846 121.223 -0.142 0.000 2.007 215 L HA 0.080 4.420 4.340 -0.000 0.000 0.205 215 L C 2.243 178.870 176.870 -0.406 0.000 1.073 215 L CA 1.049 55.754 54.840 -0.226 0.000 0.744 215 L CB -0.481 41.455 42.059 -0.205 0.000 0.898 215 L HN 0.074 nan 8.230 nan 0.000 0.435 216 R N 0.169 120.324 120.500 -0.574 0.000 2.377 216 R HA -0.107 4.232 4.340 -0.000 0.000 0.207 216 R C 2.157 178.329 176.300 -0.213 0.000 1.075 216 R CA 1.373 57.133 56.100 -0.567 0.000 1.035 216 R CB -0.673 29.357 30.300 -0.450 0.000 0.857 216 R HN 0.565 nan 8.270 nan 0.000 0.475 217 T N -2.743 111.731 114.554 -0.133 0.000 2.833 217 T HA -0.183 4.167 4.350 -0.000 0.000 0.269 217 T C 1.424 176.114 174.700 -0.016 0.000 1.054 217 T CA 1.294 63.368 62.100 -0.044 0.000 1.135 217 T CB -0.148 68.722 68.868 0.003 0.000 0.869 217 T HN 0.333 nan 8.240 nan 0.000 0.466 218 H N -0.438 118.575 119.070 -0.095 0.000 2.652 218 H HA 0.532 5.087 4.556 -0.000 0.000 0.274 218 H C -0.227 175.092 175.328 -0.015 0.000 1.021 218 H CA -0.244 55.778 56.048 -0.043 0.000 1.187 218 H CB 0.471 30.218 29.762 -0.026 0.000 1.505 218 H HN 0.206 nan 8.280 nan 0.000 0.530 219 V N 0.842 120.768 119.914 0.020 0.000 2.439 219 V HA 0.141 4.261 4.120 -0.000 0.000 0.282 219 V C 0.520 176.691 176.094 0.128 0.000 1.039 219 V CA -0.687 61.663 62.300 0.083 0.000 0.913 219 V CB 1.558 33.346 31.823 -0.058 0.000 0.983 219 V HN 0.274 nan 8.190 nan 0.000 0.460 220 S N 5.480 121.297 115.700 0.195 0.000 2.572 220 S HA 0.327 4.797 4.470 -0.000 0.000 0.279 220 S C 0.090 174.793 174.600 0.172 0.000 1.341 220 S CA -0.535 57.763 58.200 0.163 0.000 1.043 220 S CB 0.268 63.581 63.200 0.188 0.000 0.887 220 S HN 0.624 nan 8.310 nan 0.000 0.516 221 R N 1.586 122.126 120.500 0.067 0.000 2.643 221 R HA 0.666 5.006 4.340 -0.000 0.000 0.272 221 R C -0.100 176.229 176.300 0.048 0.000 0.995 221 R CA -0.602 55.481 56.100 -0.029 0.000 1.032 221 R CB 0.388 30.611 30.300 -0.129 0.000 1.126 221 R HN 0.896 nan 8.270 nan 0.000 0.505 222 c N -1.192 117.407 118.600 -0.001 0.000 3.291 222 c HA 0.737 5.307 4.570 -0.000 0.000 0.316 222 c C -0.896 173.128 174.090 -0.109 0.000 1.391 222 c CA -0.894 55.377 56.329 -0.096 0.000 1.394 222 c CB 1.952 44.380 42.510 -0.137 0.000 1.744 222 c HN 0.800 nan 8.230 nan 0.000 0.461 223 Q N 0.481 120.161 119.800 -0.199 0.000 2.309 223 Q HA 0.658 4.998 4.340 -0.000 0.000 0.273 223 Q C -1.905 173.914 176.000 -0.301 0.000 1.040 223 Q CA -0.401 55.289 55.803 -0.189 0.000 0.834 223 Q CB 2.419 31.075 28.738 -0.137 0.000 1.345 223 Q HN 0.784 nan 8.270 nan 0.000 0.414 224 V N 3.407 123.046 119.914 -0.459 0.000 2.383 224 V HA 0.456 4.576 4.120 -0.000 0.000 0.275 224 V C -0.373 175.500 176.094 -0.369 0.000 1.036 224 V CA -0.341 61.609 62.300 -0.583 0.000 0.889 224 V CB 0.904 31.949 31.823 -1.297 0.000 0.985 224 V HN 0.859 nan 8.190 nan 0.000 0.459 225 c N 5.626 124.116 118.600 -0.184 0.000 2.614 225 c HA 0.757 5.326 4.570 -0.000 0.000 0.320 225 c C -0.007 174.214 174.090 0.217 0.000 1.200 225 c CA -0.902 55.445 56.329 0.030 0.000 1.700 225 c CB 1.476 44.046 42.510 0.100 0.000 2.275 225 c HN 0.922 nan 8.230 nan 0.000 0.492 226 M N 1.836 121.547 119.600 0.186 0.000 2.393 226 M HA 0.555 5.034 4.480 -0.000 0.000 0.316 226 M C -0.199 175.961 176.300 -0.234 0.000 1.087 226 M CA -0.390 54.928 55.300 0.030 0.000 0.937 226 M CB 1.189 33.767 32.600 -0.036 0.000 1.668 226 M HN 0.773 nan 8.290 nan 0.000 0.438 227 R N 4.384 124.401 120.500 -0.806 0.000 2.583 227 R HA 0.119 4.459 4.340 -0.000 0.000 0.274 227 R C -0.300 175.657 176.300 -0.572 0.000 0.998 227 R CA 1.108 56.472 56.100 -1.227 0.000 1.081 227 R CB 0.082 29.674 30.300 -1.178 0.000 0.940 227 R HN 0.843 nan 8.270 nan 0.000 0.413 228 R N 0.000 120.206 120.500 -0.490 0.000 2.786 228 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 228 R CA 0.000 55.959 56.100 -0.235 0.000 0.921 228 R CB 0.000 30.184 30.300 -0.193 0.000 0.687 228 R HN 0.000 nan 8.270 nan 0.000 0.535