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_Q 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 VcMR 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 0.000 175.086 175.328 -0.403 0.000 0.993 4 H CA 0.000 55.874 56.048 -0.289 0.000 1.023 4 H CB 0.000 29.506 29.762 -0.426 0.000 1.292 5 G N 1.284 109.743 108.800 -0.569 0.000 2.954 5 G HA2 0.525 4.485 3.960 0.000 0.000 0.290 5 G HA3 0.525 4.485 3.960 0.000 0.000 0.290 5 G C -1.608 172.976 174.900 -0.527 0.000 1.574 5 G CA -0.243 44.627 45.100 -0.383 0.000 1.088 5 G HN 0.097 nan 8.290 nan 0.000 0.557 6 F N 1.653 121.621 119.950 0.030 0.000 2.469 6 F HA 0.550 5.077 4.527 0.000 0.000 0.332 6 F C 0.476 176.289 175.800 0.022 0.000 1.103 6 F CA -1.109 56.903 58.000 0.021 0.000 0.979 6 F CB 2.006 41.006 39.000 0.001 0.000 1.137 6 F HN 0.075 nan 8.300 nan 0.000 0.463 7 L N 3.766 125.098 121.223 0.182 0.000 2.326 7 L HA 0.640 4.980 4.340 0.000 0.000 0.278 7 L C -0.371 176.568 176.870 0.116 0.000 1.092 7 L CA -0.896 54.011 54.840 0.111 0.000 0.810 7 L CB 1.408 43.513 42.059 0.077 0.000 1.153 7 L HN 0.458 nan 8.230 nan 0.000 0.439 8 V N 2.685 122.655 119.914 0.094 0.000 2.588 8 V HA 0.530 4.651 4.120 0.000 0.000 0.304 8 V C -0.223 175.935 176.094 0.106 0.000 1.042 8 V CA -0.014 62.359 62.300 0.122 0.000 0.877 8 V CB 2.389 34.296 31.823 0.139 0.000 0.996 8 V HN 0.839 nan 8.190 nan 0.000 0.425 9 T N 7.234 121.870 114.554 0.137 0.000 2.824 9 T HA 0.595 4.945 4.350 0.000 0.000 0.280 9 T C -0.510 174.227 174.700 0.060 0.000 0.995 9 T CA -0.415 61.702 62.100 0.028 0.000 1.009 9 T CB 1.241 70.107 68.868 -0.003 0.000 0.955 9 T HN 0.792 nan 8.240 nan 0.000 0.452 10 R N 1.417 121.812 120.500 -0.174 0.000 2.621 10 R HA 0.377 4.717 4.340 0.000 0.000 0.292 10 R C -1.159 174.868 176.300 -0.454 0.000 0.969 10 R CA -0.691 55.219 56.100 -0.317 0.000 0.887 10 R CB 0.899 30.996 30.300 -0.340 0.000 1.180 10 R HN 0.694 nan 8.270 nan 0.000 0.450 11 H N 1.962 120.960 119.070 -0.121 0.000 2.511 11 H HA 0.117 4.673 4.556 0.000 0.000 0.328 11 H C 0.685 175.967 175.328 -0.076 0.000 1.044 11 H CA -0.184 55.846 56.048 -0.030 0.000 1.212 11 H CB 2.344 32.136 29.762 0.050 0.000 1.428 11 H HN 0.793 nan 8.280 nan 0.000 0.483 12 S N 2.301 118.030 115.700 0.048 0.000 2.406 12 S HA -0.140 4.330 4.470 0.000 0.000 0.228 12 S C 0.806 175.428 174.600 0.037 0.000 1.020 12 S CA 0.604 58.807 58.200 0.006 0.000 0.965 12 S CB 0.078 63.275 63.200 -0.005 0.000 0.798 12 S HN 0.780 nan 8.310 nan 0.000 0.488 13 Q N 0.834 120.689 119.800 0.091 0.000 2.489 13 Q HA -0.155 4.185 4.340 0.000 0.000 0.259 13 Q C 0.052 176.085 176.000 0.055 0.000 0.934 13 Q CA 1.023 56.877 55.803 0.086 0.000 1.131 13 Q CB -2.497 26.278 28.738 0.062 0.000 1.472 13 Q HN 0.942 nan 8.270 nan 0.000 0.560 14 T N -6.337 108.242 114.554 0.043 0.000 2.754 14 T HA 0.446 4.796 4.350 0.000 0.000 0.296 14 T C 0.918 175.623 174.700 0.009 0.000 1.205 14 T CA -0.166 61.941 62.100 0.011 0.000 1.009 14 T CB 1.421 70.283 68.868 -0.011 0.000 1.368 14 T HN 0.092 nan 8.240 nan 0.000 0.509 15 T N -1.719 112.824 114.554 -0.019 0.000 3.118 15 T HA 0.161 4.511 4.350 0.000 0.000 0.260 15 T C 0.045 174.719 174.700 -0.042 0.000 1.139 15 T CA 0.259 62.345 62.100 -0.023 0.000 1.085 15 T CB -0.426 68.416 68.868 -0.043 0.000 0.934 15 T HN 0.585 nan 8.240 nan 0.000 0.518 16 D N 2.161 122.533 120.400 -0.047 0.000 2.229 16 D HA 0.300 4.940 4.640 0.000 0.000 0.249 16 D C -0.487 175.764 176.300 -0.083 0.000 1.027 16 D CA -0.499 53.459 54.000 -0.070 0.000 0.923 16 D CB 1.139 41.903 40.800 -0.060 0.000 1.174 16 D HN 0.191 nan 8.370 nan 0.000 0.443 17 D N 1.833 122.149 120.400 -0.140 0.000 2.424 17 D HA 0.156 4.796 4.640 0.000 0.000 0.244 17 D C -1.800 174.452 176.300 -0.079 0.000 1.134 17 D CA -0.727 53.176 54.000 -0.162 0.000 0.881 17 D CB 0.473 40.999 40.800 -0.457 0.000 1.191 17 D HN 0.115 nan 8.370 nan 0.000 0.445 18 P HA 0.144 nan 4.420 nan 0.000 0.279 18 P C -0.712 176.595 177.300 0.013 0.000 1.252 18 P CA -0.544 62.537 63.100 -0.032 0.000 0.811 18 P CB 1.192 32.848 31.700 -0.074 0.000 1.035 19 Q N -0.077 119.724 119.800 0.001 0.000 2.230 19 Q HA 0.340 4.680 4.340 0.000 0.000 0.248 19 Q C -0.424 175.598 176.000 0.036 0.000 0.915 19 Q CA -0.600 55.226 55.803 0.037 0.000 0.900 19 Q CB 1.185 29.940 28.738 0.030 0.000 1.229 19 Q HN 0.456 nan 8.270 nan 0.000 0.439 20 c N 4.188 122.820 118.600 0.053 0.000 2.637 20 c HA 0.243 4.813 4.570 0.000 0.000 0.418 20 c C -1.598 172.545 174.090 0.089 0.000 1.319 20 c CA -1.034 55.331 56.329 0.061 0.000 1.949 20 c CB -0.650 41.884 42.510 0.039 0.000 2.639 20 c HN 0.617 nan 8.230 nan 0.000 0.594 21 P HA 0.131 nan 4.420 nan 0.000 0.269 21 P C -2.459 174.904 177.300 0.105 0.000 1.215 21 P CA -0.824 62.371 63.100 0.158 0.000 0.780 21 P CB -0.251 31.605 31.700 0.261 0.000 0.898 22 P HA -0.051 nan 4.420 nan 0.000 0.264 22 P C 0.917 178.249 177.300 0.053 0.000 1.183 22 P CA 1.138 64.274 63.100 0.060 0.000 0.763 22 P CB -0.050 31.682 31.700 0.053 0.000 0.807 23 G N 1.517 110.342 108.800 0.041 0.000 2.194 23 G HA2 -0.167 3.793 3.960 0.000 0.000 0.236 23 G HA3 -0.167 3.793 3.960 0.000 0.000 0.236 23 G C 0.156 175.079 174.900 0.040 0.000 0.987 23 G CA 0.296 45.416 45.100 0.033 0.000 0.635 23 G HN 0.951 nan 8.290 nan 0.000 0.520 24 T N -1.615 112.969 114.554 0.049 0.000 2.907 24 T HA 0.727 5.077 4.350 0.000 0.000 0.292 24 T C -0.599 174.123 174.700 0.038 0.000 1.043 24 T CA -0.003 62.127 62.100 0.050 0.000 1.003 24 T CB 2.467 71.377 68.868 0.069 0.000 1.084 24 T HN 0.951 nan 8.240 nan 0.000 0.483 25 K N 1.647 122.062 120.400 0.025 0.000 2.316 25 K HA 0.690 5.010 4.320 0.000 0.000 0.251 25 K C -0.708 175.883 176.600 -0.015 0.000 0.934 25 K CA -1.152 55.142 56.287 0.011 0.000 0.802 25 K CB 1.762 34.269 32.500 0.012 0.000 1.171 25 K HN 0.517 nan 8.250 nan 0.000 0.426 26 I N 3.446 123.998 120.570 -0.030 0.000 2.710 26 I HA -0.065 4.105 4.170 0.000 0.000 0.286 26 I C 0.188 176.250 176.117 -0.091 0.000 1.181 26 I CA -0.139 61.102 61.300 -0.098 0.000 1.430 26 I CB 0.266 38.204 38.000 -0.103 0.000 1.367 26 I HN 0.843 nan 8.210 nan 0.000 0.577 27 L N 7.080 128.217 121.223 -0.143 0.000 2.526 27 L HA 0.257 4.597 4.340 0.000 0.000 0.210 27 L C -0.709 176.193 176.870 0.054 0.000 1.048 27 L CA -0.236 54.585 54.840 -0.031 0.000 0.852 27 L CB -0.011 42.047 42.059 -0.002 0.000 1.128 27 L HN 0.763 nan 8.230 nan 0.000 0.482 28 Y N -2.866 117.312 120.300 -0.203 0.000 2.765 28 Y HA 0.491 5.041 4.550 0.000 0.000 0.350 28 Y C -1.287 174.399 175.900 -0.357 0.000 1.196 28 Y CA -1.736 56.235 58.100 -0.216 0.000 1.119 28 Y CB 0.446 38.871 38.460 -0.058 0.000 1.368 28 Y HN -0.065 nan 8.280 nan 0.000 0.463 29 H N 0.130 119.350 119.070 0.249 0.000 2.737 29 H HA 0.939 5.495 4.556 0.000 0.000 0.358 29 H C 0.186 175.637 175.328 0.205 0.000 1.187 29 H CA -0.338 55.772 56.048 0.103 0.000 1.221 29 H CB 2.146 31.912 29.762 0.006 0.000 1.799 29 H HN 1.106 nan 8.280 nan 0.000 0.568 30 G N -0.654 108.264 108.800 0.198 0.000 2.500 30 G HA2 0.271 4.231 3.960 0.000 0.000 0.299 30 G HA3 0.271 4.231 3.960 0.000 0.000 0.299 30 G C -1.991 172.876 174.900 -0.055 0.000 1.242 30 G CA -0.765 44.404 45.100 0.116 0.000 0.859 30 G HN 0.406 nan 8.290 nan 0.000 0.481 31 Y N 0.469 120.996 120.300 0.379 0.000 2.387 31 Y HA 0.569 5.119 4.550 0.000 0.000 0.336 31 Y C 0.662 176.932 175.900 0.618 0.000 1.067 31 Y CA -0.568 57.798 58.100 0.444 0.000 1.114 31 Y CB 2.356 41.064 38.460 0.413 0.000 1.208 31 Y HN 0.280 nan 8.280 nan 0.000 0.458 32 S N 3.795 119.940 115.700 0.741 0.000 2.423 32 S HA 0.160 4.630 4.470 0.000 0.000 0.302 32 S C -0.570 174.356 174.600 0.543 0.000 1.143 32 S CA -0.393 58.187 58.200 0.634 0.000 1.080 32 S CB -0.392 63.123 63.200 0.525 0.000 1.081 32 S HN 0.424 nan 8.310 nan 0.000 0.522 33 L N 5.293 126.654 121.223 0.229 0.000 2.265 33 L HA 0.395 4.735 4.340 0.000 0.000 0.288 33 L C 0.544 177.319 176.870 -0.158 0.000 1.058 33 L CA -0.081 54.562 54.840 -0.328 0.000 0.809 33 L CB 0.823 42.577 42.059 -0.508 0.000 1.179 33 L HN 0.543 nan 8.230 nan 0.000 0.429 34 L N 6.169 127.287 121.223 -0.175 0.000 2.121 34 L HA 0.284 4.624 4.340 0.000 0.000 0.200 34 L C -0.367 176.520 176.870 0.028 0.000 1.077 34 L CA 1.118 55.915 54.840 -0.071 0.000 0.766 34 L CB -0.166 41.823 42.059 -0.117 0.000 0.931 34 L HN 0.784 nan 8.230 nan 0.000 0.452 35 Y N -2.837 117.318 120.300 -0.241 0.000 2.779 35 Y HA 0.548 5.098 4.550 0.000 0.000 0.340 35 Y C -1.102 174.778 175.900 -0.033 0.000 1.252 35 Y CA -1.576 56.415 58.100 -0.180 0.000 1.072 35 Y CB 0.182 38.545 38.460 -0.161 0.000 1.343 35 Y HN -0.081 nan 8.280 nan 0.000 0.450 36 V N -0.563 119.360 119.914 0.015 0.000 3.126 36 V HA 0.794 4.914 4.120 0.000 0.000 0.314 36 V C -1.269 174.911 176.094 0.142 0.000 1.138 36 V CA -0.938 61.372 62.300 0.015 0.000 1.034 36 V CB 1.905 33.643 31.823 -0.142 0.000 1.075 36 V HN 1.068 nan 8.190 nan 0.000 0.442 37 Q N 0.510 120.464 119.800 0.256 0.000 2.294 37 Q HA 0.675 5.015 4.340 0.000 0.000 0.264 37 Q C -0.639 175.585 176.000 0.373 0.000 0.992 37 Q CA -0.216 55.766 55.803 0.299 0.000 0.747 37 Q CB 1.647 30.582 28.738 0.329 0.000 1.262 37 Q HN 1.363 nan 8.270 nan 0.000 0.452 38 G N 2.749 111.675 108.800 0.210 0.000 2.530 38 G HA2 0.281 4.241 3.960 0.000 0.000 0.316 38 G HA3 0.281 4.241 3.960 0.000 0.000 0.316 38 G C -0.231 174.728 174.900 0.099 0.000 1.298 38 G CA -0.507 44.737 45.100 0.240 0.000 0.948 38 G HN 0.957 nan 8.290 nan 0.000 0.486 39 N N 2.021 120.751 118.700 0.049 0.000 2.721 39 N HA -0.232 4.508 4.740 0.000 0.000 0.249 39 N C 0.461 175.981 175.510 0.017 0.000 1.072 39 N CA 0.945 53.968 53.050 -0.044 0.000 0.710 39 N CB -0.435 37.965 38.487 -0.145 0.000 0.993 39 N HN 0.924 nan 8.380 nan 0.000 0.547 40 E N -2.902 117.352 120.200 0.091 0.000 3.413 40 E HA -0.272 4.078 4.350 0.000 0.000 0.300 40 E C 0.004 176.642 176.600 0.063 0.000 0.891 40 E CA 0.919 57.374 56.400 0.092 0.000 1.050 40 E CB -1.066 28.669 29.700 0.057 0.000 1.534 40 E HN 0.626 nan 8.360 nan 0.000 0.436 41 R N 0.762 121.300 120.500 0.064 0.000 2.393 41 R HA 0.618 4.958 4.340 0.000 0.000 0.315 41 R C -0.517 175.834 176.300 0.085 0.000 0.952 41 R CA 0.141 56.267 56.100 0.043 0.000 0.842 41 R CB 1.276 31.580 30.300 0.006 0.000 1.163 41 R HN 0.091 nan 8.270 nan 0.000 0.450 42 A N 2.878 125.754 122.820 0.093 0.000 2.340 42 A HA 0.271 4.591 4.320 0.000 0.000 0.268 42 A C -0.992 176.686 177.584 0.156 0.000 1.100 42 A CA -0.175 51.970 52.037 0.179 0.000 0.803 42 A CB 0.508 19.591 19.000 0.138 0.000 1.043 42 A HN 0.848 nan 8.150 nan 0.000 0.488 43 H N 0.324 119.442 119.070 0.080 0.000 3.181 43 H HA 0.542 5.098 4.556 0.000 0.000 0.331 43 H C -0.029 175.324 175.328 0.041 0.000 0.988 43 H CA 0.190 56.235 56.048 -0.005 0.000 1.449 43 H CB 0.718 30.442 29.762 -0.062 0.000 1.749 43 H HN 0.868 nan 8.280 nan 0.000 0.501 44 G N 2.508 111.116 108.800 -0.320 0.000 2.488 44 G HA2 0.460 4.420 3.960 0.000 0.000 0.318 44 G HA3 0.460 4.420 3.960 0.000 0.000 0.318 44 G C -1.072 173.594 174.900 -0.390 0.000 1.188 44 G CA -0.718 44.219 45.100 -0.272 0.000 0.944 44 G HN 0.537 nan 8.290 nan 0.000 0.495 45 Q N 0.450 120.127 119.800 -0.205 0.000 2.327 45 Q HA 0.194 4.534 4.340 0.000 0.000 0.270 45 Q C -1.093 174.887 176.000 -0.034 0.000 1.022 45 Q CA -0.619 55.111 55.803 -0.122 0.000 0.773 45 Q CB 2.210 30.904 28.738 -0.073 0.000 1.251 45 Q HN 0.783 nan 8.270 nan 0.000 0.457 46 D N 2.169 122.562 120.400 -0.011 0.000 2.531 46 D HA -0.079 4.561 4.640 0.000 0.000 0.239 46 D C 1.026 177.389 176.300 0.105 0.000 1.144 46 D CA 0.273 54.291 54.000 0.029 0.000 0.869 46 D CB 0.748 41.570 40.800 0.037 0.000 1.160 46 D HN 0.497 nan 8.370 nan 0.000 0.484 47 L N 3.293 124.597 121.223 0.134 0.000 2.353 47 L HA -0.040 4.300 4.340 0.000 0.000 0.220 47 L C 2.190 179.290 176.870 0.384 0.000 1.133 47 L CA 1.024 56.015 54.840 0.252 0.000 0.798 47 L CB -0.237 41.927 42.059 0.175 0.000 0.922 47 L HN 0.638 nan 8.230 nan 0.000 0.445 48 G N -0.966 107.993 108.800 0.265 0.000 2.985 48 G HA2 -0.027 3.933 3.960 0.000 0.000 0.209 48 G HA3 -0.027 3.933 3.960 0.000 0.000 0.209 48 G C 0.722 175.737 174.900 0.192 0.000 1.165 48 G CA 0.512 45.766 45.100 0.256 0.000 0.776 48 G HN 0.374 nan 8.290 nan 0.000 0.541 49 T N -3.499 111.159 114.554 0.172 0.000 2.945 49 T HA 0.628 4.978 4.350 0.000 0.000 0.286 49 T C 1.510 176.292 174.700 0.136 0.000 1.025 49 T CA 0.166 62.346 62.100 0.134 0.000 1.039 49 T CB 1.991 70.925 68.868 0.109 0.000 1.068 49 T HN 0.091 nan 8.240 nan 0.000 0.497 50 A N 1.140 124.029 122.820 0.116 0.000 2.070 50 A HA 0.192 4.512 4.320 0.000 0.000 0.220 50 A C 2.333 180.026 177.584 0.183 0.000 1.159 50 A CA 1.499 53.611 52.037 0.125 0.000 0.656 50 A CB -1.496 17.587 19.000 0.139 0.000 0.800 50 A HN 1.147 nan 8.150 nan 0.000 0.453 51 G N -0.060 108.830 108.800 0.151 0.000 2.498 51 G HA2 -0.097 3.863 3.960 0.000 0.000 0.219 51 G HA3 -0.097 3.863 3.960 0.000 0.000 0.219 51 G C 1.519 176.500 174.900 0.135 0.000 1.119 51 G CA 1.307 46.489 45.100 0.136 0.000 0.766 51 G HN 0.875 nan 8.290 nan 0.000 0.552 52 S N -1.962 113.839 115.700 0.169 0.000 2.605 52 S HA 0.217 4.688 4.470 0.000 0.000 0.217 52 S C 0.449 175.239 174.600 0.316 0.000 0.958 52 S CA -0.343 57.980 58.200 0.206 0.000 0.919 52 S CB -0.193 63.165 63.200 0.264 0.000 0.780 52 S HN 0.169 nan 8.310 nan 0.000 0.507 53 c N 2.446 121.220 118.600 0.290 0.000 2.534 53 c HA 0.590 5.160 4.570 0.000 0.000 0.309 53 c C -0.471 173.875 174.090 0.425 0.000 1.072 53 c CA -1.017 55.517 56.329 0.342 0.000 1.441 53 c CB -0.925 41.699 42.510 0.190 0.000 1.906 53 c HN 0.632 nan 8.230 nan 0.000 0.429 54 L N 6.079 127.577 121.223 0.459 0.000 2.307 54 L HA 0.477 4.817 4.340 0.000 0.000 0.282 54 L C 1.409 178.555 176.870 0.460 0.000 1.051 54 L CA -0.353 54.746 54.840 0.433 0.000 0.804 54 L CB 1.196 43.538 42.059 0.472 0.000 1.197 54 L HN 0.695 nan 8.230 nan 0.000 0.431 55 R N 1.256 121.932 120.500 0.293 0.000 2.120 55 R HA -0.027 4.313 4.340 0.000 0.000 0.234 55 R C -0.051 176.468 176.300 0.364 0.000 1.123 55 R CA 1.082 57.328 56.100 0.242 0.000 0.975 55 R CB 0.011 30.345 30.300 0.057 0.000 0.866 55 R HN 0.501 nan 8.270 nan 0.000 0.446 56 K N 0.379 120.998 120.400 0.366 0.000 2.324 56 K HA 0.209 4.529 4.320 0.000 0.000 0.253 56 K C -1.275 175.493 176.600 0.280 0.000 0.932 56 K CA -0.754 55.730 56.287 0.328 0.000 0.799 56 K CB 2.017 34.620 32.500 0.172 0.000 1.154 56 K HN -0.163 nan 8.250 nan 0.000 0.425 57 F N 1.218 121.043 119.950 -0.207 0.000 2.377 57 F HA 0.509 5.036 4.527 0.000 0.000 0.328 57 F C -0.198 175.401 175.800 -0.335 0.000 1.094 57 F CA 0.069 57.698 58.000 -0.619 0.000 1.093 57 F CB 1.554 39.678 39.000 -1.460 0.000 1.214 57 F HN 0.444 nan 8.300 nan 0.000 0.518 58 S N 1.941 116.667 115.700 -1.623 0.000 2.556 58 S HA 0.213 4.683 4.470 0.000 0.000 0.280 58 S C 0.288 174.251 174.600 -1.062 0.000 1.141 58 S CA -0.081 57.516 58.200 -1.005 0.000 0.883 58 S CB 0.970 64.007 63.200 -0.272 0.000 1.103 58 S HN 0.958 nan 8.310 nan 0.000 0.453 59 T N 0.925 115.110 114.554 -0.615 0.000 3.035 59 T HA 0.137 4.487 4.350 0.000 0.000 0.268 59 T C 0.595 175.202 174.700 -0.157 0.000 1.109 59 T CA 0.829 62.766 62.100 -0.273 0.000 1.119 59 T CB -0.229 68.560 68.868 -0.132 0.000 0.900 59 T HN 0.437 nan 8.240 nan 0.000 0.503 60 M N 2.388 121.882 119.600 -0.177 0.000 2.151 60 M HA 0.377 4.857 4.480 0.000 0.000 0.229 60 M C -2.698 173.563 176.300 -0.065 0.000 1.029 60 M CA -2.892 52.265 55.300 -0.238 0.000 0.765 60 M CB 1.885 34.259 32.600 -0.377 0.000 1.969 60 M HN -0.224 nan 8.290 nan 0.000 0.352 61 P HA 0.144 nan 4.420 nan 0.000 0.249 61 P C -0.645 176.826 177.300 0.285 0.000 1.241 61 P CA 0.453 63.664 63.100 0.186 0.000 0.781 61 P CB -0.516 31.351 31.700 0.278 0.000 1.088 62 F N -0.286 119.779 119.950 0.191 0.000 2.664 62 F HA 0.717 5.244 4.527 0.000 0.000 0.317 62 F C -1.325 174.636 175.800 0.269 0.000 1.108 62 F CA -1.976 56.130 58.000 0.177 0.000 0.957 62 F CB 0.486 39.576 39.000 0.150 0.000 1.365 62 F HN -0.285 nan 8.300 nan 0.000 0.475 63 L N 0.315 121.771 121.223 0.388 0.000 2.322 63 L HA 0.927 5.267 4.340 0.000 0.000 0.252 63 L C -1.158 175.929 176.870 0.362 0.000 1.055 63 L CA -1.519 53.483 54.840 0.270 0.000 0.849 63 L CB 1.490 43.636 42.059 0.143 0.000 1.446 63 L HN 0.832 nan 8.230 nan 0.000 0.416 64 F N -1.889 118.181 119.950 0.200 0.000 2.577 64 F HA 0.928 5.455 4.527 0.000 0.000 0.318 64 F C -0.772 175.088 175.800 0.100 0.000 1.065 64 F CA -1.326 56.767 58.000 0.155 0.000 0.929 64 F CB 1.404 40.495 39.000 0.153 0.000 1.237 64 F HN 0.646 nan 8.300 nan 0.000 0.468 65 c N 2.503 121.295 118.600 0.321 0.000 2.563 65 c HA 0.678 5.248 4.570 0.000 0.000 0.314 65 c C -0.415 173.802 174.090 0.212 0.000 1.199 65 c CA -0.687 55.755 56.329 0.189 0.000 1.564 65 c CB 1.274 43.846 42.510 0.104 0.000 2.173 65 c HN 0.979 nan 8.230 nan 0.000 0.485 66 N N 0.833 119.632 118.700 0.165 0.000 2.563 66 N HA 0.461 5.202 4.740 0.000 0.000 0.288 66 N C 0.572 176.128 175.510 0.077 0.000 1.246 66 N CA -1.198 51.929 53.050 0.129 0.000 0.946 66 N CB 0.224 38.794 38.487 0.138 0.000 1.213 66 N HN 0.742 nan 8.380 nan 0.000 0.578 67 I N -3.768 116.837 120.570 0.058 0.000 2.916 67 I HA 0.026 4.196 4.170 0.000 0.000 0.267 67 I C 0.170 176.308 176.117 0.035 0.000 1.263 67 I CA 0.979 62.303 61.300 0.040 0.000 1.471 67 I CB -0.470 37.547 38.000 0.030 0.000 1.089 67 I HN 0.251 nan 8.210 nan 0.000 0.468 68 N N 1.802 120.525 118.700 0.040 0.000 2.322 68 N HA -0.035 4.705 4.740 0.000 0.000 0.194 68 N C 0.124 175.651 175.510 0.028 0.000 1.126 68 N CA 0.214 53.283 53.050 0.031 0.000 0.845 68 N CB -0.413 38.093 38.487 0.032 0.000 0.976 68 N HN 0.413 nan 8.380 nan 0.000 0.475 69 N N 0.025 118.745 118.700 0.033 0.000 2.747 69 N HA -0.159 4.581 4.740 0.000 0.000 0.249 69 N C -1.255 174.269 175.510 0.022 0.000 1.107 69 N CA 0.360 53.426 53.050 0.027 0.000 0.707 69 N CB -1.017 37.482 38.487 0.019 0.000 1.054 69 N HN -0.062 nan 8.380 nan 0.000 0.555 70 V N 0.849 120.780 119.914 0.030 0.000 2.555 70 V HA 0.475 4.595 4.120 0.000 0.000 0.302 70 V C 0.555 176.655 176.094 0.010 0.000 1.038 70 V CA -0.595 61.715 62.300 0.016 0.000 0.887 70 V CB 2.152 33.988 31.823 0.021 0.000 0.991 70 V HN 0.256 nan 8.190 nan 0.000 0.434 71 c N 4.047 122.628 118.600 -0.032 0.000 2.493 71 c HA 0.578 5.148 4.570 0.000 0.000 0.326 71 c C -0.033 173.939 174.090 -0.196 0.000 1.200 71 c CA -1.021 55.253 56.329 -0.092 0.000 1.739 71 c CB 1.188 43.664 42.510 -0.057 0.000 2.300 71 c HN 0.843 nan 8.230 nan 0.000 0.500 72 N N 1.144 119.556 118.700 -0.479 0.000 2.314 72 N HA 0.519 5.259 4.740 0.000 0.000 0.294 72 N C -1.579 173.630 175.510 -0.502 0.000 1.029 72 N CA -0.281 52.444 53.050 -0.542 0.000 0.845 72 N CB 2.078 40.123 38.487 -0.738 0.000 1.321 72 N HN 0.682 nan 8.380 nan 0.000 0.481 73 F N 1.944 121.678 119.950 -0.361 0.000 2.477 73 F HA 0.493 5.020 4.527 0.000 0.000 0.335 73 F C 0.764 176.440 175.800 -0.207 0.000 1.130 73 F CA -0.596 57.243 58.000 -0.268 0.000 0.948 73 F CB 0.903 39.793 39.000 -0.185 0.000 1.154 73 F HN 0.702 nan 8.300 nan 0.000 0.439 74 A N 3.321 125.595 122.820 -0.910 0.000 2.829 74 A HA -0.284 4.036 4.320 0.000 0.000 0.267 74 A C 1.489 178.816 177.584 -0.428 0.000 1.370 74 A CA 1.554 53.101 52.037 -0.816 0.000 0.900 74 A CB -2.350 15.893 19.000 -1.261 0.000 1.044 74 A HN 0.784 nan 8.150 nan 0.000 0.691 75 S N -1.648 113.884 115.700 -0.280 0.000 2.458 75 S HA 0.100 4.570 4.470 0.000 0.000 0.223 75 S C 1.385 175.945 174.600 -0.066 0.000 1.019 75 S CA 0.931 59.041 58.200 -0.150 0.000 0.937 75 S CB 0.115 63.249 63.200 -0.110 0.000 0.788 75 S HN 0.770 nan 8.310 nan 0.000 0.511 76 R N 1.242 121.744 120.500 0.004 0.000 2.417 76 R HA 0.321 4.661 4.340 0.000 0.000 0.189 76 R C -0.510 175.758 176.300 -0.053 0.000 1.249 76 R CA -0.384 55.741 56.100 0.042 0.000 1.171 76 R CB 0.251 30.666 30.300 0.192 0.000 2.071 76 R HN 0.099 nan 8.270 nan 0.000 0.537 77 N N 1.326 119.994 118.700 -0.053 0.000 2.757 77 N HA 0.182 4.922 4.740 0.000 0.000 0.296 77 N C -1.568 173.828 175.510 -0.189 0.000 1.874 77 N CA -0.075 52.874 53.050 -0.168 0.000 0.885 77 N CB 0.932 39.329 38.487 -0.150 0.000 1.242 77 N HN 0.338 nan 8.380 nan 0.000 0.488 78 D N 0.284 120.599 120.400 -0.141 0.000 2.385 78 D HA 0.427 5.067 4.640 0.000 0.000 0.254 78 D C -0.246 175.992 176.300 -0.105 0.000 1.053 78 D CA 0.090 54.116 54.000 0.042 0.000 0.992 78 D CB 1.130 42.058 40.800 0.213 0.000 1.145 78 D HN 0.105 nan 8.370 nan 0.000 0.523 79 Y N -0.837 119.550 120.300 0.145 0.000 2.605 79 Y HA 0.491 5.041 4.550 0.000 0.000 0.343 79 Y C 0.162 176.052 175.900 -0.016 0.000 1.036 79 Y CA -1.029 57.058 58.100 -0.021 0.000 1.065 79 Y CB 1.731 40.092 38.460 -0.165 0.000 1.288 79 Y HN 0.236 nan 8.280 nan 0.000 0.481 80 S N -0.177 115.472 115.700 -0.084 0.000 2.540 80 S HA 0.790 5.260 4.470 0.000 0.000 0.275 80 S C -1.979 172.376 174.600 -0.410 0.000 1.123 80 S CA -0.879 57.263 58.200 -0.097 0.000 0.907 80 S CB 1.271 64.569 63.200 0.163 0.000 1.081 80 S HN 0.500 nan 8.310 nan 0.000 0.476 81 Y N 0.292 120.368 120.300 -0.373 0.000 2.391 81 Y HA 0.677 5.227 4.550 0.000 0.000 0.341 81 Y C -1.122 174.603 175.900 -0.292 0.000 0.965 81 Y CA -0.616 57.343 58.100 -0.236 0.000 1.067 81 Y CB 1.529 39.627 38.460 -0.604 0.000 1.199 81 Y HN 0.783 nan 8.280 nan 0.000 0.450 82 W N 3.313 124.764 121.300 0.251 0.000 2.844 82 W HA 0.655 5.315 4.660 0.000 0.000 0.340 82 W C -1.084 175.596 176.519 0.268 0.000 1.093 82 W CA -1.036 56.460 57.345 0.251 0.000 1.212 82 W CB 1.014 30.654 29.460 0.299 0.000 1.422 82 W HN 0.248 nan 8.180 nan 0.000 0.515 83 L N 3.111 124.585 121.223 0.418 0.000 2.485 83 L HA 0.177 4.517 4.340 0.000 0.000 0.275 83 L C 0.949 178.019 176.870 0.333 0.000 1.207 83 L CA 0.420 55.449 54.840 0.314 0.000 0.855 83 L CB 0.229 42.387 42.059 0.165 0.000 1.114 83 L HN 0.627 nan 8.230 nan 0.000 0.485 84 S N 0.481 116.350 115.700 0.282 0.000 2.766 84 S HA 0.728 5.198 4.470 0.000 0.000 0.307 84 S C -0.172 174.543 174.600 0.192 0.000 1.121 84 S CA -0.511 57.847 58.200 0.264 0.000 0.980 84 S CB 1.943 65.344 63.200 0.335 0.000 1.159 84 S HN 0.678 nan 8.310 nan 0.000 0.546 85 T N -2.698 111.954 114.554 0.164 0.000 2.889 85 T HA 0.592 4.942 4.350 0.000 0.000 0.278 85 T C -2.384 172.340 174.700 0.041 0.000 0.995 85 T CA -1.832 60.309 62.100 0.069 0.000 0.966 85 T CB 0.289 69.157 68.868 -0.000 0.000 1.237 85 T HN 0.350 nan 8.240 nan 0.000 0.591 86 P HA 0.166 nan 4.420 nan 0.000 0.237 86 P C 0.069 177.317 177.300 -0.085 0.000 1.178 86 P CA 0.198 63.271 63.100 -0.046 0.000 0.766 86 P CB -0.078 31.591 31.700 -0.051 0.000 0.876 87 E N 1.728 121.834 120.200 -0.157 0.000 2.694 87 E HA -0.018 4.332 4.350 0.000 0.000 0.250 87 E C -2.052 174.448 176.600 -0.165 0.000 0.963 87 E CA -1.367 54.837 56.400 -0.327 0.000 0.949 87 E CB -0.483 28.717 29.700 -0.834 0.000 0.911 87 E HN 0.154 nan 8.360 nan 0.000 0.500 88 P HA 0.073 nan 4.420 nan 0.000 0.275 88 P C -0.361 177.056 177.300 0.196 0.000 1.228 88 P CA -0.026 63.084 63.100 0.016 0.000 0.786 88 P CB 0.609 32.295 31.700 -0.022 0.000 0.927 89 M N 3.003 122.722 119.600 0.199 0.000 2.232 89 M HA 0.202 4.682 4.480 0.000 0.000 0.321 89 M C -1.836 174.552 176.300 0.148 0.000 1.101 89 M CA -1.107 54.335 55.300 0.236 0.000 1.181 89 M CB -0.458 32.202 32.600 0.100 0.000 1.432 89 M HN 0.245 nan 8.290 nan 0.000 0.457 90 P HA 0.033 nan 4.420 nan 0.000 0.274 90 P C 0.519 177.839 177.300 0.033 0.000 1.231 90 P CA -0.435 62.709 63.100 0.074 0.000 0.790 90 P CB 0.454 32.186 31.700 0.054 0.000 0.951 91 M N 2.486 122.099 119.600 0.023 0.000 2.089 91 M HA -0.210 4.270 4.480 0.000 0.000 0.257 91 M C 1.504 177.806 176.300 0.003 0.000 1.071 91 M CA 2.964 58.270 55.300 0.009 0.000 1.096 91 M CB -1.404 31.200 32.600 0.007 0.000 1.330 91 M HN 0.401 nan 8.290 nan 0.000 0.403 92 S N 0.042 115.744 115.700 0.004 0.000 2.400 92 S HA -0.163 4.307 4.470 0.000 0.000 0.232 92 S C 1.589 176.185 174.600 -0.007 0.000 1.025 92 S CA 1.689 59.888 58.200 -0.001 0.000 0.993 92 S CB -0.641 62.558 63.200 -0.001 0.000 0.808 92 S HN 0.755 nan 8.310 nan 0.000 0.478 93 M N -1.046 118.547 119.600 -0.012 0.000 2.939 93 M HA -0.182 4.298 4.480 0.000 0.000 0.194 93 M C 0.414 176.686 176.300 -0.046 0.000 0.617 93 M CA 0.519 55.802 55.300 -0.029 0.000 0.734 93 M CB -2.282 30.303 32.600 -0.025 0.000 2.637 93 M HN 0.608 nan 8.290 nan 0.000 0.316 94 A N 0.371 123.171 122.820 -0.033 0.000 2.287 94 A HA 0.683 5.003 4.320 0.000 0.000 0.273 94 A C -2.114 175.435 177.584 -0.058 0.000 1.091 94 A CA -0.955 51.064 52.037 -0.029 0.000 0.817 94 A CB -0.036 18.957 19.000 -0.012 0.000 1.069 94 A HN 0.094 nan 8.150 nan 0.000 0.492 95 P HA 0.142 nan 4.420 nan 0.000 0.265 95 P C -0.829 176.413 177.300 -0.096 0.000 1.187 95 P CA 0.550 63.615 63.100 -0.059 0.000 0.766 95 P CB 0.221 31.940 31.700 0.031 0.000 0.820 96 I N 2.053 122.517 120.570 -0.177 0.000 2.396 96 I HA 0.348 4.518 4.170 0.000 0.000 0.292 96 I C 0.942 176.975 176.117 -0.140 0.000 0.999 96 I CA 0.042 61.218 61.300 -0.206 0.000 1.310 96 I CB 1.223 38.950 38.000 -0.454 0.000 1.404 96 I HN 0.373 nan 8.210 nan 0.000 0.496 97 T N 1.485 115.987 114.554 -0.086 0.000 2.887 97 T HA 0.760 5.110 4.350 0.000 0.000 0.292 97 T C 0.492 175.169 174.700 -0.038 0.000 1.087 97 T CA -0.170 61.897 62.100 -0.055 0.000 1.009 97 T CB 1.507 70.355 68.868 -0.034 0.000 1.203 97 T HN 1.015 nan 8.240 nan 0.000 0.518 98 G N 1.372 110.158 108.800 -0.023 0.000 2.627 98 G HA2 -0.308 3.652 3.960 0.000 0.000 0.312 98 G HA3 -0.308 3.652 3.960 0.000 0.000 0.312 98 G C 0.809 175.695 174.900 -0.024 0.000 1.299 98 G CA 0.756 45.848 45.100 -0.014 0.000 0.989 98 G HN 0.857 nan 8.290 nan 0.000 0.547 99 E N 1.323 121.511 120.200 -0.020 0.000 2.265 99 E HA -0.084 4.266 4.350 0.000 0.000 0.196 99 E C 2.337 178.922 176.600 -0.025 0.000 0.996 99 E CA 1.001 57.384 56.400 -0.029 0.000 0.832 99 E CB -0.344 29.347 29.700 -0.015 0.000 0.756 99 E HN 0.504 nan 8.360 nan 0.000 0.491 100 N N 0.739 119.436 118.700 -0.004 0.000 2.520 100 N HA -0.080 4.660 4.740 0.000 0.000 0.185 100 N C 1.822 177.388 175.510 0.093 0.000 1.068 100 N CA 0.481 53.558 53.050 0.045 0.000 0.911 100 N CB -0.036 38.478 38.487 0.044 0.000 0.961 100 N HN 0.308 nan 8.380 nan 0.000 0.446 101 I N 0.702 121.259 120.570 -0.022 0.000 2.439 101 I HA -0.178 3.992 4.170 0.000 0.000 0.251 101 I C 2.532 178.604 176.117 -0.075 0.000 1.139 101 I CA 0.396 61.645 61.300 -0.084 0.000 1.438 101 I CB -0.103 37.761 38.000 -0.226 0.000 1.085 101 I HN 0.014 nan 8.210 nan 0.000 0.427 102 R N 2.102 122.503 120.500 -0.165 0.000 2.133 102 R HA -0.205 4.135 4.340 0.000 0.000 0.245 102 R C -0.707 175.539 176.300 -0.090 0.000 1.137 102 R CA 2.264 58.247 56.100 -0.195 0.000 0.947 102 R CB -1.629 28.599 30.300 -0.119 0.000 0.865 102 R HN 0.187 nan 8.270 nan 0.000 0.437 103 P HA -0.104 nan 4.420 nan 0.000 0.223 103 P C 0.247 177.377 177.300 -0.284 0.000 1.144 103 P CA 1.205 64.192 63.100 -0.188 0.000 0.783 103 P CB -0.015 31.508 31.700 -0.295 0.000 0.771 104 F N -1.670 118.223 119.950 -0.095 0.000 2.746 104 F HA 0.119 4.646 4.527 0.000 0.000 0.297 104 F C 1.145 176.918 175.800 -0.044 0.000 1.113 104 F CA -0.076 57.894 58.000 -0.050 0.000 1.367 104 F CB -0.081 38.878 39.000 -0.068 0.000 1.111 104 F HN -0.223 nan 8.300 nan 0.000 0.590 105 I N 0.360 120.957 120.570 0.045 0.000 2.342 105 I HA 0.114 4.284 4.170 0.000 0.000 0.291 105 I C 0.753 176.968 176.117 0.163 0.000 1.010 105 I CA -0.610 60.722 61.300 0.053 0.000 1.308 105 I CB 0.716 38.575 38.000 -0.235 0.000 1.400 105 I HN -0.130 nan 8.210 nan 0.000 0.488 106 S N 7.217 123.061 115.700 0.241 0.000 2.572 106 S HA 0.288 4.758 4.470 0.000 0.000 0.279 106 S C 0.256 175.011 174.600 0.260 0.000 1.341 106 S CA -0.386 57.950 58.200 0.226 0.000 1.043 106 S CB 0.584 63.931 63.200 0.246 0.000 0.887 106 S HN 0.456 nan 8.310 nan 0.000 0.516 107 R N 1.261 121.852 120.500 0.152 0.000 2.643 107 R HA 0.645 4.985 4.340 0.000 0.000 0.272 107 R C -0.268 176.099 176.300 0.112 0.000 0.995 107 R CA -0.518 55.628 56.100 0.076 0.000 1.032 107 R CB 0.818 31.093 30.300 -0.042 0.000 1.126 107 R HN 0.900 nan 8.270 nan 0.000 0.505 108 c N -1.773 116.872 118.600 0.075 0.000 3.171 108 c HA 0.960 5.530 4.570 0.000 0.000 0.308 108 c C -0.533 173.555 174.090 -0.005 0.000 1.334 108 c CA -1.216 55.102 56.329 -0.019 0.000 1.473 108 c CB 1.485 43.953 42.510 -0.069 0.000 1.866 108 c HN 0.826 nan 8.230 nan 0.000 0.465 109 A N 0.607 123.359 122.820 -0.115 0.000 2.393 109 A HA 0.801 5.121 4.320 0.000 0.000 0.306 109 A C -1.171 176.237 177.584 -0.295 0.000 1.050 109 A CA -0.445 51.493 52.037 -0.165 0.000 0.724 109 A CB 1.328 20.297 19.000 -0.050 0.000 1.248 109 A HN 1.355 nan 8.150 nan 0.000 0.424 110 V N 1.681 121.295 119.914 -0.499 0.000 2.347 110 V HA 0.377 4.497 4.120 0.000 0.000 0.280 110 V C -0.333 175.569 176.094 -0.320 0.000 1.021 110 V CA -0.413 61.600 62.300 -0.477 0.000 0.847 110 V CB 0.589 31.860 31.823 -0.921 0.000 0.990 110 V HN 1.001 nan 8.190 nan 0.000 0.444 111 c N 3.681 122.196 118.600 -0.142 0.000 2.493 111 c HA 0.584 5.154 4.570 0.000 0.000 0.326 111 c C 0.252 174.338 174.090 -0.007 0.000 1.200 111 c CA -1.007 55.284 56.329 -0.063 0.000 1.739 111 c CB 1.199 43.710 42.510 0.002 0.000 2.300 111 c HN 0.920 nan 8.230 nan 0.000 0.500 112 E N 1.383 121.585 120.200 0.004 0.000 2.115 112 E HA 0.567 4.917 4.350 0.000 0.000 0.282 112 E C -0.402 176.234 176.600 0.061 0.000 0.987 112 E CA -0.119 56.300 56.400 0.031 0.000 0.797 112 E CB 0.824 30.530 29.700 0.010 0.000 1.086 112 E HN 0.864 nan 8.360 nan 0.000 0.397 113 A N 5.381 128.269 122.820 0.112 0.000 2.306 113 A HA 0.471 4.791 4.320 0.000 0.000 0.330 113 A C -1.878 175.828 177.584 0.203 0.000 1.146 113 A CA -1.432 50.686 52.037 0.135 0.000 0.827 113 A CB 0.843 19.922 19.000 0.133 0.000 1.178 113 A HN 0.690 nan 8.150 nan 0.000 0.490 114 P HA 0.129 nan 4.420 nan 0.000 0.231 114 P C 0.350 177.833 177.300 0.305 0.000 1.168 114 P CA 1.489 64.695 63.100 0.176 0.000 0.779 114 P CB 0.376 32.125 31.700 0.081 0.000 0.844 115 A N -1.088 121.854 122.820 0.203 0.000 2.524 115 A HA 0.684 5.004 4.320 0.000 0.000 0.289 115 A C -0.651 176.669 177.584 -0.439 0.000 1.248 115 A CA -0.667 51.298 52.037 -0.120 0.000 0.712 115 A CB 0.413 19.265 19.000 -0.247 0.000 1.312 115 A HN -0.077 nan 8.150 nan 0.000 0.441 116 M N 0.600 119.763 119.600 -0.729 0.000 2.243 116 M HA 0.471 4.951 4.480 0.000 0.000 0.341 116 M C -0.717 175.469 176.300 -0.189 0.000 1.130 116 M CA 0.337 55.317 55.300 -0.534 0.000 1.162 116 M CB 0.786 33.137 32.600 -0.415 0.000 1.497 116 M HN 0.388 nan 8.290 nan 0.000 0.456 117 V N 5.822 125.713 119.914 -0.037 0.000 2.604 117 V HA 0.674 4.794 4.120 0.000 0.000 0.305 117 V C -0.233 175.912 176.094 0.084 0.000 1.043 117 V CA -0.768 61.567 62.300 0.059 0.000 0.888 117 V CB 1.601 33.411 31.823 -0.022 0.000 0.995 117 V HN 1.007 nan 8.190 nan 0.000 0.429 118 M N 3.515 123.169 119.600 0.090 0.000 2.704 118 M HA 1.032 5.512 4.480 0.000 0.000 0.284 118 M C -1.102 175.110 176.300 -0.147 0.000 1.275 118 M CA -0.762 54.509 55.300 -0.048 0.000 0.811 118 M CB 2.475 34.981 32.600 -0.156 0.000 1.741 118 M HN 0.615 nan 8.290 nan 0.000 0.458 119 A N 1.200 123.924 122.820 -0.160 0.000 2.401 119 A HA 0.839 5.159 4.320 0.000 0.000 0.310 119 A C -0.860 176.550 177.584 -0.290 0.000 1.075 119 A CA -0.624 51.274 52.037 -0.232 0.000 0.746 119 A CB 1.677 20.588 19.000 -0.149 0.000 1.277 119 A HN 1.359 nan 8.150 nan 0.000 0.425 120 V N -0.169 119.507 119.914 -0.396 0.000 2.823 120 V HA 0.734 4.854 4.120 0.000 0.000 0.312 120 V C -0.809 174.990 176.094 -0.493 0.000 1.072 120 V CA -0.721 61.379 62.300 -0.333 0.000 0.937 120 V CB 1.720 33.400 31.823 -0.239 0.000 1.013 120 V HN 0.895 nan 8.190 nan 0.000 0.430 121 H N 2.605 121.656 119.070 -0.032 0.000 2.572 121 H HA 0.466 5.022 4.556 0.000 0.000 0.359 121 H C 0.628 175.950 175.328 -0.011 0.000 1.134 121 H CA 0.108 56.157 56.048 0.002 0.000 1.187 121 H CB 2.447 32.228 29.762 0.032 0.000 1.597 121 H HN 0.893 nan 8.280 nan 0.000 0.524 122 S N 1.365 117.118 115.700 0.088 0.000 2.470 122 S HA -0.078 4.392 4.470 0.000 0.000 0.222 122 S C 0.644 175.273 174.600 0.049 0.000 1.024 122 S CA 0.160 58.384 58.200 0.039 0.000 0.931 122 S CB 0.218 63.423 63.200 0.008 0.000 0.791 122 S HN 0.746 nan 8.310 nan 0.000 0.513 123 Q N 1.072 120.920 119.800 0.081 0.000 2.503 123 Q HA -0.148 4.192 4.340 0.000 0.000 0.267 123 Q C -0.081 175.932 176.000 0.023 0.000 1.030 123 Q CA 0.976 56.814 55.803 0.058 0.000 1.041 123 Q CB -2.545 26.214 28.738 0.035 0.000 1.406 123 Q HN 0.918 nan 8.270 nan 0.000 0.524 124 T N -3.618 110.947 114.554 0.018 0.000 2.787 124 T HA 0.640 4.991 4.350 0.000 0.000 0.297 124 T C 0.727 175.420 174.700 -0.012 0.000 1.221 124 T CA -0.471 61.621 62.100 -0.012 0.000 1.006 124 T CB 0.968 69.825 68.868 -0.019 0.000 1.328 124 T HN 0.352 nan 8.240 nan 0.000 0.509 125 I N -1.593 118.959 120.570 -0.030 0.000 3.444 125 I HA 0.207 4.377 4.170 0.000 0.000 0.287 125 I C 0.547 176.644 176.117 -0.035 0.000 1.302 125 I CA -0.136 61.146 61.300 -0.029 0.000 1.368 125 I CB -0.432 37.548 38.000 -0.034 0.000 1.048 125 I HN 0.449 nan 8.210 nan 0.000 0.487 126 Q N 1.574 121.356 119.800 -0.031 0.000 2.230 126 Q HA 0.431 4.771 4.340 0.000 0.000 0.248 126 Q C -0.410 175.567 176.000 -0.040 0.000 0.915 126 Q CA -0.983 54.801 55.803 -0.033 0.000 0.900 126 Q CB 2.418 31.141 28.738 -0.025 0.000 1.229 126 Q HN 0.246 nan 8.270 nan 0.000 0.439 127 I N 4.858 125.400 120.570 -0.046 0.000 2.436 127 I HA 0.116 4.286 4.170 0.000 0.000 0.289 127 I C -1.762 174.328 176.117 -0.046 0.000 1.083 127 I CA -2.088 59.180 61.300 -0.053 0.000 1.372 127 I CB -0.258 37.713 38.000 -0.049 0.000 1.408 127 I HN 0.343 nan 8.210 nan 0.000 0.516 128 P HA 0.081 nan 4.420 nan 0.000 0.271 128 P C -0.724 176.537 177.300 -0.065 0.000 1.218 128 P CA -0.375 62.691 63.100 -0.057 0.000 0.780 128 P CB 0.769 32.426 31.700 -0.072 0.000 0.901 129 Q N 1.551 121.317 119.800 -0.058 0.000 2.227 129 Q HA 0.362 4.702 4.340 0.000 0.000 0.245 129 Q C -0.811 175.144 176.000 -0.074 0.000 0.926 129 Q CA -0.797 54.975 55.803 -0.051 0.000 0.895 129 Q CB 0.658 29.376 28.738 -0.032 0.000 1.230 129 Q HN 0.372 nan 8.270 nan 0.000 0.450 130 c N 3.423 121.989 118.600 -0.055 0.000 2.662 130 c HA 0.275 4.845 4.570 0.000 0.000 0.420 130 c C -1.841 172.202 174.090 -0.079 0.000 1.314 130 c CA -0.667 55.621 56.329 -0.067 0.000 1.963 130 c CB -0.622 41.906 42.510 0.029 0.000 2.686 130 c HN 0.759 nan 8.230 nan 0.000 0.609 131 P HA 0.035 nan 4.420 nan 0.000 0.267 131 P C -0.142 177.174 177.300 0.027 0.000 1.201 131 P CA 0.441 63.394 63.100 -0.244 0.000 0.775 131 P CB 0.195 31.461 31.700 -0.723 0.000 0.854 132 T N 2.320 116.907 114.554 0.055 0.000 2.871 132 T HA 0.321 4.671 4.350 0.000 0.000 0.296 132 T C 1.347 176.198 174.700 0.252 0.000 0.998 132 T CA 1.444 63.613 62.100 0.116 0.000 1.162 132 T CB -0.444 68.463 68.868 0.065 0.000 0.947 132 T HN 0.824 nan 8.240 nan 0.000 0.536 133 G N 2.421 111.348 108.800 0.212 0.000 2.176 133 G HA2 -0.175 3.785 3.960 0.000 0.000 0.232 133 G HA3 -0.175 3.785 3.960 0.000 0.000 0.232 133 G C -0.334 174.619 174.900 0.089 0.000 0.986 133 G CA -0.715 44.475 45.100 0.150 0.000 0.643 133 G HN 0.625 nan 8.290 nan 0.000 0.522 134 W N 0.773 122.047 121.300 -0.043 0.000 2.666 134 W HA 0.788 5.448 4.660 0.000 0.000 0.334 134 W C 0.399 176.887 176.519 -0.051 0.000 1.051 134 W CA -0.609 56.703 57.345 -0.055 0.000 1.224 134 W CB 1.812 31.229 29.460 -0.071 0.000 1.405 134 W HN 0.206 nan 8.180 nan 0.000 0.513 135 S N 1.374 117.140 115.700 0.110 0.000 2.654 135 S HA 0.570 5.040 4.470 0.000 0.000 0.283 135 S C -0.179 174.457 174.600 0.060 0.000 1.180 135 S CA -0.434 57.800 58.200 0.058 0.000 1.021 135 S CB 1.079 64.282 63.200 0.006 0.000 1.018 135 S HN 0.365 nan 8.310 nan 0.000 0.532 136 S N 2.614 118.336 115.700 0.036 0.000 2.525 136 S HA 0.498 4.968 4.470 0.000 0.000 0.278 136 S C 0.732 175.344 174.600 0.020 0.000 1.234 136 S CA -0.734 57.475 58.200 0.015 0.000 1.058 136 S CB 0.221 63.434 63.200 0.022 0.000 0.983 136 S HN 0.704 nan 8.310 nan 0.000 0.495 137 L N 2.662 123.871 121.223 -0.024 0.000 2.445 137 L HA 0.458 4.798 4.340 0.000 0.000 0.207 137 L C -0.114 176.921 176.870 0.275 0.000 1.053 137 L CA -0.131 54.744 54.840 0.059 0.000 0.841 137 L CB 0.215 42.212 42.059 -0.104 0.000 1.074 137 L HN 0.854 nan 8.230 nan 0.000 0.479 138 W N 0.442 121.768 121.300 0.044 0.000 3.064 138 W HA 0.523 5.183 4.660 0.000 0.000 0.328 138 W C -1.766 174.772 176.519 0.032 0.000 1.210 138 W CA -1.783 55.588 57.345 0.044 0.000 1.178 138 W CB -0.146 29.351 29.460 0.061 0.000 1.416 138 W HN -0.043 nan 8.180 nan 0.000 0.568 139 I N 0.765 121.564 120.570 0.382 0.000 3.023 139 I HA 1.113 5.283 4.170 0.000 0.000 0.312 139 I C 0.230 176.528 176.117 0.300 0.000 1.056 139 I CA -0.697 60.730 61.300 0.213 0.000 1.033 139 I CB 1.942 39.986 38.000 0.073 0.000 1.233 139 I HN 1.103 nan 8.210 nan 0.000 0.462 140 G N 1.481 110.363 108.800 0.138 0.000 2.450 140 G HA2 0.443 4.403 3.960 0.000 0.000 0.273 140 G HA3 0.443 4.403 3.960 0.000 0.000 0.273 140 G C -2.281 172.569 174.900 -0.083 0.000 1.221 140 G CA -0.664 44.528 45.100 0.154 0.000 0.900 140 G HN 0.579 nan 8.290 nan 0.000 0.483 141 Y N 0.488 121.008 120.300 0.366 0.000 2.429 141 Y HA 0.587 5.137 4.550 0.000 0.000 0.342 141 Y C 0.573 176.865 175.900 0.652 0.000 1.004 141 Y CA -0.725 57.633 58.100 0.430 0.000 1.075 141 Y CB 2.455 41.127 38.460 0.353 0.000 1.214 141 Y HN 0.297 nan 8.280 nan 0.000 0.455 142 S N 3.863 120.014 115.700 0.752 0.000 2.519 142 S HA 0.067 4.537 4.470 0.000 0.000 0.320 142 S C -0.757 174.300 174.600 0.762 0.000 1.179 142 S CA -0.149 58.464 58.200 0.688 0.000 1.173 142 S CB -0.810 62.669 63.200 0.466 0.000 1.224 142 S HN 0.400 nan 8.310 nan 0.000 0.542 143 F N 4.891 125.051 119.950 0.349 0.000 2.391 143 F HA 0.380 4.907 4.527 0.000 0.000 0.359 143 F C 0.665 176.396 175.800 -0.116 0.000 1.122 143 F CA -1.010 56.896 58.000 -0.156 0.000 1.120 143 F CB 0.413 39.281 39.000 -0.221 0.000 1.142 143 F HN 0.291 nan 8.300 nan 0.000 0.483 144 V N 6.001 125.721 119.914 -0.323 0.000 2.521 144 V HA 0.124 4.244 4.120 0.000 0.000 0.239 144 V C 0.604 176.377 176.094 -0.535 0.000 1.053 144 V CA 1.397 63.493 62.300 -0.341 0.000 1.073 144 V CB -0.463 31.268 31.823 -0.152 0.000 0.746 144 V HN 0.781 nan 8.190 nan 0.000 0.476 145 M N -0.314 118.958 119.600 -0.546 0.000 3.419 145 M HA 0.604 5.084 4.480 0.000 0.000 0.287 145 M C -1.502 174.641 176.300 -0.262 0.000 1.333 145 M CA -0.793 54.143 55.300 -0.606 0.000 0.843 145 M CB 2.307 34.546 32.600 -0.601 0.000 1.686 145 M HN 0.307 nan 8.290 nan 0.000 0.491 146 H N -1.404 117.568 119.070 -0.163 0.000 3.003 146 H HA 0.771 5.328 4.556 0.000 0.000 0.327 146 H C -2.011 173.328 175.328 0.019 0.000 1.353 146 H CA -0.323 55.822 56.048 0.162 0.000 1.142 146 H CB 1.730 31.555 29.762 0.105 0.000 1.864 146 H HN 1.016 nan 8.280 nan 0.000 0.529 147 T N -1.687 113.107 114.554 0.400 0.000 2.894 147 T HA 0.592 4.942 4.350 0.000 0.000 0.309 147 T C -0.397 174.530 174.700 0.378 0.000 1.208 147 T CA -0.281 61.962 62.100 0.238 0.000 1.016 147 T CB 2.696 71.718 68.868 0.258 0.000 1.192 147 T HN 0.692 nan 8.240 nan 0.000 0.491 148 S N 0.177 116.031 115.700 0.256 0.000 4.019 148 S HA 0.768 5.238 4.470 0.000 0.000 0.199 148 S C 0.077 174.780 174.600 0.171 0.000 1.177 148 S CA 0.096 58.477 58.200 0.302 0.000 1.478 148 S CB -0.137 63.333 63.200 0.450 0.000 1.580 148 S HN 1.429 nan 8.310 nan 0.000 0.766 149 A N 0.429 123.322 122.820 0.122 0.000 2.546 149 A HA 0.458 4.778 4.320 0.000 0.000 0.243 149 A C 1.358 178.918 177.584 -0.039 0.000 1.063 149 A CA 0.799 52.816 52.037 -0.032 0.000 0.757 149 A CB -1.385 17.417 19.000 -0.330 0.000 0.991 149 A HN 2.015 nan 8.150 nan 0.000 0.503 150 G N 1.033 109.840 108.800 0.011 0.000 2.180 150 G HA2 0.073 4.033 3.960 0.000 0.000 0.263 150 G HA3 0.073 4.033 3.960 0.000 0.000 0.263 150 G C 1.137 176.060 174.900 0.037 0.000 0.989 150 G CA 1.254 46.370 45.100 0.026 0.000 0.692 150 G HN 2.714 nan 8.290 nan 0.000 0.526 151 A N -2.293 120.566 122.820 0.065 0.000 2.861 151 A HA -0.178 4.142 4.320 0.000 0.000 0.261 151 A C 0.774 178.375 177.584 0.027 0.000 1.351 151 A CA 2.369 54.455 52.037 0.083 0.000 0.904 151 A CB -1.288 17.759 19.000 0.078 0.000 1.076 151 A HN 1.001 nan 8.150 nan 0.000 0.729 152 E N -0.579 119.626 120.200 0.009 0.000 2.345 152 E HA 0.643 4.993 4.350 0.000 0.000 0.259 152 E C 0.746 177.285 176.600 -0.102 0.000 1.117 152 E CA 0.905 57.285 56.400 -0.033 0.000 0.913 152 E CB 1.380 31.086 29.700 0.011 0.000 1.057 152 E HN 1.290 nan 8.360 nan 0.000 0.432 153 G N -0.318 108.313 108.800 -0.281 0.000 2.341 153 G HA2 0.435 4.395 3.960 0.000 0.000 0.299 153 G HA3 0.435 4.395 3.960 0.000 0.000 0.299 153 G C -1.110 173.281 174.900 -0.848 0.000 1.274 153 G CA 0.121 44.788 45.100 -0.722 0.000 0.853 153 G HN 0.669 nan 8.290 nan 0.000 0.493 154 S N -2.202 112.767 115.700 -1.218 0.000 2.727 154 S HA 0.951 5.421 4.470 0.000 0.000 0.278 154 S C -0.090 173.879 174.600 -1.052 0.000 1.186 154 S CA 0.247 57.916 58.200 -0.884 0.000 0.836 154 S CB 1.457 64.281 63.200 -0.628 0.000 1.186 154 S HN 2.374 nan 8.310 nan 0.000 0.499 155 G N -0.538 107.888 108.800 -0.623 0.000 2.827 155 G HA2 0.639 4.599 3.960 0.000 0.000 0.296 155 G HA3 0.639 4.599 3.960 0.000 0.000 0.296 155 G C -2.025 172.669 174.900 -0.344 0.000 1.362 155 G CA -0.718 44.052 45.100 -0.551 0.000 0.809 155 G HN 0.604 nan 8.290 nan 0.000 0.522 156 Q N -0.643 118.965 119.800 -0.320 0.000 2.297 156 Q HA 0.672 5.012 4.340 0.000 0.000 0.268 156 Q C -0.269 175.659 176.000 -0.120 0.000 1.045 156 Q CA -0.922 54.776 55.803 -0.175 0.000 0.861 156 Q CB 2.069 30.726 28.738 -0.135 0.000 1.344 156 Q HN 0.793 nan 8.270 nan 0.000 0.452 157 A N 2.151 124.941 122.820 -0.050 0.000 2.354 157 A HA 0.297 4.617 4.320 0.000 0.000 0.281 157 A C 0.902 178.493 177.584 0.011 0.000 1.174 157 A CA -0.317 51.702 52.037 -0.031 0.000 0.828 157 A CB -0.107 18.889 19.000 -0.006 0.000 1.099 157 A HN 0.809 nan 8.150 nan 0.000 0.516 158 L N 2.033 123.250 121.223 -0.009 0.000 2.450 158 L HA -0.169 4.171 4.340 0.000 0.000 0.224 158 L C 2.362 179.342 176.870 0.183 0.000 1.149 158 L CA 1.244 56.113 54.840 0.047 0.000 0.816 158 L CB -0.239 41.770 42.059 -0.084 0.000 0.932 158 L HN 0.835 nan 8.230 nan 0.000 0.449 159 A N -1.514 121.354 122.820 0.081 0.000 2.267 159 A HA 0.084 4.404 4.320 0.000 0.000 0.213 159 A C 1.215 178.820 177.584 0.034 0.000 1.192 159 A CA 0.119 52.181 52.037 0.041 0.000 0.851 159 A CB 0.088 19.087 19.000 -0.002 0.000 0.881 159 A HN 0.263 nan 8.150 nan 0.000 0.494 160 S N -0.401 115.341 115.700 0.069 0.000 2.616 160 S HA 0.447 4.917 4.470 0.000 0.000 0.277 160 S C -1.970 172.695 174.600 0.109 0.000 1.234 160 S CA -1.394 56.851 58.200 0.074 0.000 1.028 160 S CB 1.187 64.437 63.200 0.083 0.000 0.988 160 S HN 0.023 nan 8.310 nan 0.000 0.522 161 P HA 0.040 nan 4.420 nan 0.000 0.221 161 P C 1.325 178.835 177.300 0.349 0.000 1.145 161 P CA 0.938 64.126 63.100 0.147 0.000 0.795 161 P CB -0.177 31.588 31.700 0.109 0.000 0.775 162 G N -0.070 108.909 108.800 0.297 0.000 2.509 162 G HA2 -0.202 3.758 3.960 0.000 0.000 0.218 162 G HA3 -0.202 3.758 3.960 0.000 0.000 0.218 162 G C 1.397 176.494 174.900 0.328 0.000 1.124 162 G CA 0.921 46.213 45.100 0.321 0.000 0.776 162 G HN 0.417 nan 8.290 nan 0.000 0.547 163 S N -1.955 113.925 115.700 0.300 0.000 2.575 163 S HA 0.150 4.620 4.470 0.000 0.000 0.215 163 S C 0.665 175.569 174.600 0.507 0.000 0.966 163 S CA -0.195 58.205 58.200 0.333 0.000 0.911 163 S CB -0.169 63.190 63.200 0.265 0.000 0.780 163 S HN 0.157 nan 8.310 nan 0.000 0.514 164 c N 2.607 121.498 118.600 0.486 0.000 2.492 164 c HA 0.552 5.122 4.570 0.000 0.000 0.284 164 c C -0.154 174.294 174.090 0.597 0.000 1.082 164 c CA -1.096 55.541 56.329 0.514 0.000 1.555 164 c CB -1.398 41.316 42.510 0.340 0.000 1.798 164 c HN 0.629 nan 8.230 nan 0.000 0.413 165 L N 4.916 126.482 121.223 0.571 0.000 2.319 165 L HA 0.237 4.577 4.340 0.000 0.000 0.280 165 L C 1.416 178.559 176.870 0.454 0.000 1.099 165 L CA 0.192 55.301 54.840 0.448 0.000 0.828 165 L CB 1.167 43.433 42.059 0.346 0.000 1.150 165 L HN 0.698 nan 8.230 nan 0.000 0.442 166 E N 1.874 122.240 120.200 0.275 0.000 2.110 166 E HA -0.153 4.197 4.350 0.000 0.000 0.193 166 E C 0.287 177.076 176.600 0.316 0.000 0.988 166 E CA 1.020 57.560 56.400 0.233 0.000 0.804 166 E CB 0.257 29.950 29.700 -0.011 0.000 0.745 166 E HN 0.507 nan 8.360 nan 0.000 0.458 167 E N 0.214 120.549 120.200 0.225 0.000 2.176 167 E HA 0.151 4.501 4.350 0.000 0.000 0.267 167 E C -1.348 175.273 176.600 0.034 0.000 0.893 167 E CA -0.590 55.900 56.400 0.151 0.000 0.761 167 E CB 0.869 30.608 29.700 0.065 0.000 1.133 167 E HN -0.099 nan 8.360 nan 0.000 0.409 168 F N 4.742 124.452 119.950 -0.401 0.000 2.443 168 F HA 0.366 4.893 4.527 0.000 0.000 0.353 168 F C -0.510 175.054 175.800 -0.392 0.000 1.101 168 F CA 0.034 57.622 58.000 -0.687 0.000 1.226 168 F CB 0.488 38.622 39.000 -1.444 0.000 1.140 168 F HN 0.392 nan 8.300 nan 0.000 0.557 169 R N 3.985 123.742 120.500 -1.239 0.000 2.584 169 R HA 0.220 4.560 4.340 0.000 0.000 0.276 169 R C 0.495 176.294 176.300 -0.835 0.000 1.046 169 R CA -0.688 54.944 56.100 -0.780 0.000 0.906 169 R CB 1.981 32.102 30.300 -0.299 0.000 1.215 169 R HN 0.689 nan 8.270 nan 0.000 0.449 170 S N 1.069 116.467 115.700 -0.503 0.000 2.382 170 S HA -0.086 4.384 4.470 0.000 0.000 0.228 170 S C 0.810 175.363 174.600 -0.079 0.000 1.027 170 S CA 1.464 59.550 58.200 -0.189 0.000 0.991 170 S CB 0.173 63.349 63.200 -0.041 0.000 0.823 170 S HN 0.671 nan 8.310 nan 0.000 0.469 171 A N 1.910 124.646 122.820 -0.142 0.000 2.802 171 A HA 0.500 4.820 4.320 0.000 0.000 0.344 171 A C -1.876 175.664 177.584 -0.073 0.000 1.215 171 A CA -1.274 50.679 52.037 -0.140 0.000 0.821 171 A CB 0.635 19.529 19.000 -0.177 0.000 1.099 171 A HN 0.176 nan 8.150 nan 0.000 0.479 172 P HA 0.084 nan 4.420 nan 0.000 0.245 172 P C -0.185 177.244 177.300 0.215 0.000 1.212 172 P CA 0.622 63.744 63.100 0.036 0.000 0.774 172 P CB -0.352 31.291 31.700 -0.095 0.000 0.999 173 F N -1.634 118.431 119.950 0.191 0.000 2.643 173 F HA 0.691 5.218 4.527 0.000 0.000 0.314 173 F C -1.094 174.800 175.800 0.158 0.000 1.096 173 F CA -2.061 56.055 58.000 0.192 0.000 0.953 173 F CB 0.921 40.015 39.000 0.157 0.000 1.345 173 F HN -0.328 nan 8.300 nan 0.000 0.468 174 I N 1.153 121.870 120.570 0.244 0.000 2.693 174 I HA 0.402 4.572 4.170 0.000 0.000 0.303 174 I C -1.086 175.169 176.117 0.231 0.000 1.025 174 I CA -0.703 60.504 61.300 -0.155 0.000 1.086 174 I CB 2.003 39.765 38.000 -0.396 0.000 1.268 174 I HN 0.932 nan 8.210 nan 0.000 0.440 175 E N 6.070 126.332 120.200 0.104 0.000 2.156 175 E HA 0.420 4.770 4.350 0.000 0.000 0.279 175 E C -1.721 174.739 176.600 -0.234 0.000 0.965 175 E CA -0.590 55.820 56.400 0.017 0.000 0.789 175 E CB 1.258 31.152 29.700 0.324 0.000 1.098 175 E HN 0.639 nan 8.360 nan 0.000 0.397 176 c N 3.253 121.634 118.600 -0.365 0.000 2.614 176 c HA 0.578 5.148 4.570 0.000 0.000 0.320 176 c C -0.701 173.098 174.090 -0.485 0.000 1.200 176 c CA -0.682 55.408 56.329 -0.399 0.000 1.700 176 c CB 0.836 43.308 42.510 -0.062 0.000 2.275 176 c HN 0.866 nan 8.230 nan 0.000 0.492 177 H N -0.694 118.303 119.070 -0.122 0.000 2.731 177 H HA 0.449 5.005 4.556 0.000 0.000 0.368 177 H C 1.092 176.279 175.328 -0.235 0.000 1.168 177 H CA -0.229 55.670 56.048 -0.247 0.000 1.181 177 H CB 1.114 30.713 29.762 -0.271 0.000 1.743 177 H HN 0.783 nan 8.280 nan 0.000 0.547 178 G N 0.254 108.955 108.800 -0.166 0.000 2.479 178 G HA2 -0.243 3.717 3.960 0.000 0.000 0.220 178 G HA3 -0.243 3.717 3.960 0.000 0.000 0.220 178 G C 1.465 176.229 174.900 -0.227 0.000 1.115 178 G CA 0.355 45.296 45.100 -0.265 0.000 0.757 178 G HN 0.555 nan 8.290 nan 0.000 0.560 179 R N -0.181 120.233 120.500 -0.143 0.000 2.285 179 R HA 0.092 4.432 4.340 0.000 0.000 0.213 179 R C 1.849 178.100 176.300 -0.082 0.000 1.068 179 R CA 0.742 56.774 56.100 -0.113 0.000 1.004 179 R CB -0.126 30.126 30.300 -0.080 0.000 0.873 179 R HN 0.426 nan 8.270 nan 0.000 0.467 180 G N 0.159 108.914 108.800 -0.075 0.000 2.144 180 G HA2 -0.246 3.714 3.960 0.000 0.000 0.218 180 G HA3 -0.246 3.714 3.960 0.000 0.000 0.218 180 G C 0.101 174.980 174.900 -0.035 0.000 0.988 180 G CA 0.297 45.363 45.100 -0.058 0.000 0.659 180 G HN 0.433 nan 8.290 nan 0.000 0.522 181 T N -1.831 112.718 114.554 -0.009 0.000 2.895 181 T HA 0.720 5.070 4.350 0.000 0.000 0.283 181 T C 0.071 174.695 174.700 -0.126 0.000 1.014 181 T CA -0.265 61.832 62.100 -0.004 0.000 1.037 181 T CB 2.734 71.676 68.868 0.123 0.000 1.006 181 T HN 0.715 nan 8.240 nan 0.000 0.468 182 c N 2.332 120.836 118.600 -0.160 0.000 2.889 182 c HA 0.965 5.535 4.570 0.000 0.000 0.307 182 c C -0.185 173.751 174.090 -0.256 0.000 1.251 182 c CA -0.596 55.586 56.329 -0.246 0.000 1.593 182 c CB 1.781 44.146 42.510 -0.241 0.000 2.104 182 c HN 1.147 nan 8.230 nan 0.000 0.476 183 N N -0.899 117.631 118.700 -0.283 0.000 3.533 183 N HA 0.304 5.044 4.740 0.000 0.000 0.229 183 N C -2.251 172.969 175.510 -0.483 0.000 1.418 183 N CA -0.578 52.221 53.050 -0.418 0.000 0.880 183 N CB 0.532 38.725 38.487 -0.490 0.000 1.415 183 N HN 0.627 nan 8.380 nan 0.000 0.491 184 Y N 0.867 120.923 120.300 -0.408 0.000 2.330 184 Y HA 0.486 5.036 4.550 0.000 0.000 0.336 184 Y C -0.463 175.163 175.900 -0.457 0.000 1.036 184 Y CA -0.128 57.811 58.100 -0.268 0.000 1.125 184 Y CB 0.984 39.335 38.460 -0.182 0.000 1.194 184 Y HN 0.318 nan 8.280 nan 0.000 0.469 185 Y N 0.180 120.567 120.300 0.144 0.000 2.429 185 Y HA 0.467 5.017 4.550 0.000 0.000 0.342 185 Y C 0.932 176.852 175.900 0.033 0.000 1.004 185 Y CA -0.900 57.258 58.100 0.098 0.000 1.075 185 Y CB 1.940 40.476 38.460 0.127 0.000 1.214 185 Y HN 0.737 nan 8.280 nan 0.000 0.455 186 A N 1.722 124.622 122.820 0.134 0.000 2.024 186 A HA -0.234 4.086 4.320 0.000 0.000 0.220 186 A C 1.760 179.297 177.584 -0.078 0.000 1.164 186 A CA 2.017 54.065 52.037 0.019 0.000 0.643 186 A CB -0.623 18.394 19.000 0.029 0.000 0.806 186 A HN 0.853 nan 8.150 nan 0.000 0.451 187 N N 0.432 119.121 118.700 -0.020 0.000 2.461 187 N HA 0.205 4.945 4.740 0.000 0.000 0.188 187 N C 0.450 175.797 175.510 -0.272 0.000 1.134 187 N CA 0.723 53.689 53.050 -0.140 0.000 0.878 187 N CB -0.521 37.981 38.487 0.024 0.000 0.972 187 N HN 0.352 nan 8.380 nan 0.000 0.456 188 A N 0.343 123.074 122.820 -0.147 0.000 2.401 188 A HA 0.456 4.776 4.320 0.000 0.000 0.259 188 A C -1.086 176.368 177.584 -0.218 0.000 1.103 188 A CA -0.236 51.785 52.037 -0.025 0.000 0.789 188 A CB -0.004 19.026 19.000 0.051 0.000 1.035 188 A HN 0.335 nan 8.150 nan 0.000 0.491 189 Y N 0.632 121.070 120.300 0.231 0.000 2.462 189 Y HA 0.491 5.041 4.550 0.000 0.000 0.346 189 Y C 0.525 176.538 175.900 0.189 0.000 0.976 189 Y CA -0.466 57.686 58.100 0.086 0.000 1.044 189 Y CB 2.549 40.966 38.460 -0.072 0.000 1.230 189 Y HN 0.754 nan 8.280 nan 0.000 0.455 190 S N 2.031 117.881 115.700 0.250 0.000 2.478 190 S HA 0.701 5.171 4.470 0.000 0.000 0.312 190 S C -1.282 173.328 174.600 0.017 0.000 1.094 190 S CA -0.717 57.677 58.200 0.323 0.000 1.081 190 S CB 0.540 63.989 63.200 0.415 0.000 1.007 190 S HN 0.421 nan 8.310 nan 0.000 0.475 191 F N 1.951 121.911 119.950 0.017 0.000 2.427 191 F HA 0.659 5.186 4.527 0.000 0.000 0.346 191 F C -0.548 175.147 175.800 -0.175 0.000 1.120 191 F CA -0.626 57.372 58.000 -0.003 0.000 1.033 191 F CB 1.220 40.181 39.000 -0.065 0.000 1.126 191 F HN 0.616 nan 8.300 nan 0.000 0.462 192 W N 3.465 124.985 121.300 0.365 0.000 2.864 192 W HA 0.656 5.316 4.660 0.000 0.000 0.343 192 W C -1.123 175.531 176.519 0.225 0.000 1.109 192 W CA -0.996 56.553 57.345 0.340 0.000 1.192 192 W CB 0.824 30.522 29.460 0.398 0.000 1.426 192 W HN 0.169 nan 8.180 nan 0.000 0.529 193 L N 2.974 124.432 121.223 0.393 0.000 2.453 193 L HA 0.386 4.726 4.340 0.000 0.000 0.272 193 L C 0.779 177.798 176.870 0.248 0.000 1.182 193 L CA -0.320 54.653 54.840 0.221 0.000 0.858 193 L CB 0.047 42.172 42.059 0.110 0.000 1.120 193 L HN 0.623 nan 8.230 nan 0.000 0.474 194 A N 2.294 125.219 122.820 0.175 0.000 2.271 194 A HA 0.568 4.888 4.320 0.000 0.000 0.288 194 A C 0.221 177.856 177.584 0.086 0.000 1.094 194 A CA -0.445 51.683 52.037 0.152 0.000 0.828 194 A CB 0.681 19.765 19.000 0.140 0.000 1.091 194 A HN 0.728 nan 8.150 nan 0.000 0.493 195 T N -0.709 113.868 114.554 0.038 0.000 2.897 195 T HA 0.634 4.984 4.350 0.000 0.000 0.294 195 T C -0.258 174.412 174.700 -0.050 0.000 1.004 195 T CA -0.085 61.997 62.100 -0.029 0.000 1.106 195 T CB 0.099 68.899 68.868 -0.114 0.000 0.949 195 T HN 0.400 nan 8.240 nan 0.000 0.520 196 I N 1.485 122.029 120.570 -0.043 0.000 2.569 196 I HA 0.329 4.499 4.170 0.000 0.000 0.290 196 I C -0.130 175.962 176.117 -0.042 0.000 1.088 196 I CA -0.932 60.341 61.300 -0.045 0.000 1.047 196 I CB 2.504 40.479 38.000 -0.042 0.000 1.237 196 I HN 0.679 nan 8.210 nan 0.000 0.421 197 E N 4.612 124.788 120.200 -0.041 0.000 2.249 197 E HA 0.271 4.621 4.350 0.000 0.000 0.280 197 E C 0.647 177.239 176.600 -0.013 0.000 1.016 197 E CA -0.718 55.666 56.400 -0.027 0.000 0.830 197 E CB 1.764 31.450 29.700 -0.025 0.000 1.081 197 E HN 0.416 nan 8.360 nan 0.000 0.395 198 R N 2.040 122.540 120.500 -0.001 0.000 2.133 198 R HA -0.199 4.141 4.340 0.000 0.000 0.247 198 R C 1.822 178.146 176.300 0.040 0.000 1.151 198 R CA 2.450 58.562 56.100 0.020 0.000 0.971 198 R CB -0.565 29.749 30.300 0.024 0.000 0.866 198 R HN 0.626 nan 8.270 nan 0.000 0.447 199 S N -0.082 115.637 115.700 0.030 0.000 2.481 199 S HA -0.013 4.457 4.470 0.000 0.000 0.231 199 S C 1.242 175.869 174.600 0.044 0.000 0.996 199 S CA 0.619 58.844 58.200 0.042 0.000 0.942 199 S CB 0.080 63.297 63.200 0.027 0.000 0.768 199 S HN 0.310 nan 8.310 nan 0.000 0.520 200 E N 0.973 121.183 120.200 0.017 0.000 2.474 200 E HA 0.225 4.575 4.350 0.000 0.000 0.194 200 E C 1.691 178.269 176.600 -0.036 0.000 1.041 200 E CA 0.050 56.451 56.400 0.001 0.000 0.874 200 E CB -0.346 29.346 29.700 -0.013 0.000 0.914 200 E HN 0.610 nan 8.360 nan 0.000 0.498 201 M N -0.203 119.363 119.600 -0.057 0.000 2.088 201 M HA -0.162 4.318 4.480 0.000 0.000 0.256 201 M C 0.739 176.756 176.300 -0.471 0.000 1.071 201 M CA 1.726 56.877 55.300 -0.249 0.000 1.097 201 M CB -0.325 32.140 32.600 -0.224 0.000 1.315 201 M HN -0.001 nan 8.290 nan 0.000 0.406 202 F N 0.626 120.577 119.950 0.002 0.000 2.983 202 F HA 0.331 4.858 4.527 0.000 0.000 0.307 202 F C 0.128 175.930 175.800 0.003 0.000 1.218 202 F CA -0.280 57.721 58.000 0.002 0.000 1.323 202 F CB 0.005 39.005 39.000 -0.001 0.000 0.989 202 F HN -0.122 nan 8.300 nan 0.000 0.509 203 K N 0.274 120.713 120.400 0.065 0.000 2.395 203 K HA 0.334 4.654 4.320 0.000 0.000 0.247 203 K C -0.371 176.240 176.600 0.020 0.000 0.973 203 K CA -1.300 55.018 56.287 0.053 0.000 0.828 203 K CB 2.396 34.921 32.500 0.042 0.000 1.272 203 K HN -0.058 nan 8.250 nan 0.000 0.439 204 K N 2.511 122.926 120.400 0.024 0.000 2.472 204 K HA 0.080 4.400 4.320 0.000 0.000 0.280 204 K C -2.248 174.358 176.600 0.009 0.000 1.028 204 K CA -0.960 55.336 56.287 0.015 0.000 1.045 204 K CB 0.181 32.692 32.500 0.018 0.000 0.902 204 K HN 0.179 nan 8.250 nan 0.000 0.478 205 P HA 0.025 nan 4.420 nan 0.000 0.268 205 P C -1.157 176.156 177.300 0.021 0.000 1.205 205 P CA -0.057 63.049 63.100 0.011 0.000 0.771 205 P CB 0.776 32.481 31.700 0.009 0.000 0.858 206 T N 4.789 119.363 114.554 0.033 0.000 2.727 206 T HA 0.296 4.646 4.350 0.000 0.000 0.298 206 T C -1.974 172.748 174.700 0.036 0.000 0.942 206 T CA -1.032 61.089 62.100 0.035 0.000 0.997 206 T CB -0.322 68.573 68.868 0.045 0.000 0.917 206 T HN 0.296 nan 8.240 nan 0.000 0.487 207 P HA 0.276 nan 4.420 nan 0.000 0.265 207 P C -0.575 176.722 177.300 -0.006 0.000 1.187 207 P CA -0.117 62.989 63.100 0.010 0.000 0.766 207 P CB 0.503 32.206 31.700 0.005 0.000 0.820 208 S N 0.716 116.396 115.700 -0.033 0.000 2.533 208 S HA 0.558 5.028 4.470 0.000 0.000 0.271 208 S C -1.240 173.301 174.600 -0.099 0.000 1.143 208 S CA -0.552 57.594 58.200 -0.090 0.000 0.891 208 S CB 1.041 64.124 63.200 -0.194 0.000 1.105 208 S HN 0.300 nan 8.310 nan 0.000 0.468 209 T N 4.962 119.461 114.554 -0.092 0.000 2.864 209 T HA 0.474 4.824 4.350 0.000 0.000 0.310 209 T C -0.783 173.865 174.700 -0.087 0.000 1.040 209 T CA -0.354 61.705 62.100 -0.070 0.000 0.977 209 T CB 0.323 69.170 68.868 -0.035 0.000 0.976 209 T HN 0.520 nan 8.240 nan 0.000 0.459 210 L N 3.541 124.703 121.223 -0.100 0.000 2.295 210 L HA 0.557 4.897 4.340 0.000 0.000 0.285 210 L C 0.527 177.364 176.870 -0.056 0.000 1.035 210 L CA -0.895 53.884 54.840 -0.100 0.000 0.806 210 L CB 1.234 43.205 42.059 -0.147 0.000 1.214 210 L HN 0.339 nan 8.230 nan 0.000 0.426 211 K N 1.538 121.909 120.400 -0.048 0.000 2.177 211 K HA 0.679 4.999 4.320 0.000 0.000 0.238 211 K C -0.082 176.497 176.600 -0.036 0.000 1.015 211 K CA -0.893 55.375 56.287 -0.031 0.000 0.922 211 K CB 1.189 33.674 32.500 -0.025 0.000 1.127 211 K HN 0.655 nan 8.250 nan 0.000 0.469 212 A N 0.310 123.114 122.820 -0.027 0.000 2.565 212 A HA 0.328 4.648 4.320 0.000 0.000 0.237 212 A C 1.134 178.694 177.584 -0.039 0.000 1.053 212 A CA 1.225 53.244 52.037 -0.030 0.000 0.755 212 A CB -0.959 18.027 19.000 -0.023 0.000 0.980 212 A HN 0.894 nan 8.150 nan 0.000 0.506 213 G N 0.848 109.616 108.800 -0.052 0.000 2.313 213 G HA2 -0.177 3.783 3.960 0.000 0.000 0.215 213 G HA3 -0.177 3.783 3.960 0.000 0.000 0.215 213 G C 0.456 175.320 174.900 -0.061 0.000 1.023 213 G CA 0.429 45.499 45.100 -0.051 0.000 0.626 213 G HN 0.731 nan 8.290 nan 0.000 0.503 214 E N 0.147 120.306 120.200 -0.067 0.000 2.789 214 E HA 0.374 4.724 4.350 0.000 0.000 0.208 214 E C 1.558 178.096 176.600 -0.104 0.000 0.988 214 E CA -0.395 55.965 56.400 -0.066 0.000 1.092 214 E CB 0.453 30.125 29.700 -0.047 0.000 1.066 214 E HN 0.334 nan 8.360 nan 0.000 0.465 215 L N 0.233 121.361 121.223 -0.158 0.000 1.993 215 L HA -0.059 4.282 4.340 0.000 0.000 0.206 215 L C 1.993 178.617 176.870 -0.409 0.000 1.074 215 L CA 1.736 56.426 54.840 -0.251 0.000 0.746 215 L CB -0.259 41.646 42.059 -0.256 0.000 0.896 215 L HN -0.019 nan 8.230 nan 0.000 0.435 216 R N -1.221 118.948 120.500 -0.552 0.000 2.357 216 R HA -0.076 4.264 4.340 0.000 0.000 0.202 216 R C 2.096 178.286 176.300 -0.184 0.000 1.047 216 R CA 0.806 56.585 56.100 -0.536 0.000 1.034 216 R CB -0.920 29.104 30.300 -0.461 0.000 0.875 216 R HN 0.296 nan 8.270 nan 0.000 0.473 217 T N -0.689 113.809 114.554 -0.092 0.000 2.737 217 T HA -0.185 4.165 4.350 0.000 0.000 0.269 217 T C 0.539 175.314 174.700 0.126 0.000 1.040 217 T CA 1.487 63.615 62.100 0.047 0.000 1.142 217 T CB -0.113 68.828 68.868 0.122 0.000 0.861 217 T HN 0.337 nan 8.240 nan 0.000 0.456 218 H N -0.561 118.458 119.070 -0.085 0.000 2.486 218 H HA 0.459 5.015 4.556 0.000 0.000 0.284 218 H C -0.552 174.771 175.328 -0.008 0.000 1.103 218 H CA -0.446 55.582 56.048 -0.034 0.000 1.089 218 H CB 0.384 30.136 29.762 -0.017 0.000 1.603 218 H HN 0.129 nan 8.280 nan 0.000 0.557 219 V N 0.893 120.835 119.914 0.045 0.000 2.394 219 V HA 0.198 4.318 4.120 0.000 0.000 0.282 219 V C 0.615 176.799 176.094 0.151 0.000 1.031 219 V CA -0.846 61.510 62.300 0.093 0.000 0.881 219 V CB 1.632 33.415 31.823 -0.066 0.000 0.982 219 V HN 0.337 nan 8.190 nan 0.000 0.451 220 S N 5.736 121.558 115.700 0.203 0.000 2.568 220 S HA 0.282 4.753 4.470 0.000 0.000 0.282 220 S C 0.156 174.871 174.600 0.192 0.000 1.338 220 S CA -0.386 57.920 58.200 0.177 0.000 1.045 220 S CB 0.225 63.544 63.200 0.197 0.000 0.873 220 S HN 0.622 nan 8.310 nan 0.000 0.516 221 R N 1.588 122.137 120.500 0.082 0.000 2.674 221 R HA 0.676 5.016 4.340 0.000 0.000 0.266 221 R C -0.115 176.212 176.300 0.045 0.000 1.016 221 R CA -0.608 55.479 56.100 -0.021 0.000 1.062 221 R CB 0.461 30.682 30.300 -0.130 0.000 1.142 221 R HN 0.895 nan 8.270 nan 0.000 0.517 222 c N -1.225 117.367 118.600 -0.012 0.000 3.291 222 c HA 0.734 5.304 4.570 0.000 0.000 0.316 222 c C -0.888 173.140 174.090 -0.103 0.000 1.391 222 c CA -0.905 55.365 56.329 -0.099 0.000 1.394 222 c CB 1.883 44.309 42.510 -0.139 0.000 1.744 222 c HN 0.801 nan 8.230 nan 0.000 0.461 223 Q N 0.514 120.205 119.800 -0.182 0.000 2.315 223 Q HA 0.686 5.026 4.340 0.000 0.000 0.273 223 Q C -1.835 174.008 176.000 -0.261 0.000 1.053 223 Q CA -0.415 55.293 55.803 -0.160 0.000 0.817 223 Q CB 2.364 31.030 28.738 -0.119 0.000 1.326 223 Q HN 0.788 nan 8.270 nan 0.000 0.423 224 V N 3.475 123.155 119.914 -0.390 0.000 2.383 224 V HA 0.468 4.588 4.120 0.000 0.000 0.275 224 V C -0.455 175.432 176.094 -0.346 0.000 1.036 224 V CA -0.363 61.611 62.300 -0.543 0.000 0.889 224 V CB 0.911 31.964 31.823 -1.284 0.000 0.985 224 V HN 0.878 nan 8.190 nan 0.000 0.459 225 c N 5.681 124.176 118.600 -0.175 0.000 2.614 225 c HA 0.776 5.346 4.570 0.000 0.000 0.320 225 c C -0.045 174.169 174.090 0.206 0.000 1.200 225 c CA -0.901 55.449 56.329 0.036 0.000 1.700 225 c CB 1.473 44.057 42.510 0.124 0.000 2.275 225 c HN 0.923 nan 8.230 nan 0.000 0.492 226 M N 2.092 121.792 119.600 0.168 0.000 2.464 226 M HA 0.498 4.978 4.480 0.000 0.000 0.308 226 M C -0.086 176.040 176.300 -0.290 0.000 1.127 226 M CA -0.294 54.999 55.300 -0.012 0.000 0.913 226 M CB 1.255 33.816 32.600 -0.063 0.000 1.689 226 M HN 0.719 nan 8.290 nan 0.000 0.445 227 R N 0.000 120.006 120.500 -0.824 0.000 2.786 227 R HA 0.000 4.340 4.340 0.000 0.000 0.208 227 R CA 0.000 55.447 56.100 -1.087 0.000 0.921 227 R CB 0.000 29.587 30.300 -1.188 0.000 0.687 227 R HN 0.000 nan 8.270 nan 0.000 0.535