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 2fb4_1_L DATA FIRST_RESID 1 DATA SEQUENCE QSVLTQPPSA SGTPGQRVTI ScSGTSIGSS TVNWYQQLPG MAPKLLIYRD DATA SEQUENCE AMRPSGVPDR FSGSKSGASA SLAIGGLQSE DETDYYcAAW DVSLNAYVFG DATA SEQUENCE TGTKVTVLGQ PKANPTVTLF PPSSEELQAN KATLVcLISD FYPGAVTVAW DATA SEQUENCE KADGSPVKAG VETTKPSKQS NNKYAASSYL SLTPEQWKSH RSYScQVTHE DATA SEQUENCE GSTVEKTVAP TECS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.958 176.000 -0.070 0.000 1.003 1 Q CA 0.000 55.763 55.803 -0.066 0.000 1.022 1 Q CB 0.000 28.711 28.738 -0.044 0.000 1.108 2 S N 0.936 116.604 115.700 -0.053 0.000 2.473 2 S HA 0.565 5.035 4.470 -0.000 0.000 0.312 2 S C -0.748 173.835 174.600 -0.028 0.000 1.087 2 S CA -0.373 57.799 58.200 -0.047 0.000 1.077 2 S CB 0.396 63.577 63.200 -0.033 0.000 1.065 2 S HN 0.394 nan 8.310 nan 0.000 0.510 3 V N 4.120 124.012 119.914 -0.036 0.000 2.442 3 V HA 0.005 4.125 4.120 -0.000 0.000 0.270 3 V C -1.582 174.495 176.094 -0.028 0.000 1.788 3 V CA -0.671 61.620 62.300 -0.015 0.000 0.770 3 V CB 0.435 32.266 31.823 0.012 0.000 1.321 3 V HN 0.733 nan 8.190 nan 0.000 0.426 4 L N 4.471 125.679 121.223 -0.025 0.000 2.357 4 L HA 0.628 4.968 4.340 -0.000 0.000 0.273 4 L C 0.428 177.301 176.870 0.005 0.000 1.080 4 L CA -0.301 54.520 54.840 -0.033 0.000 0.803 4 L CB 1.786 43.801 42.059 -0.073 0.000 1.174 4 L HN 0.667 nan 8.230 nan 0.000 0.443 5 T N 2.389 116.947 114.554 0.006 0.000 2.749 5 T HA 0.376 4.726 4.350 -0.000 0.000 0.287 5 T C -0.321 174.404 174.700 0.042 0.000 0.970 5 T CA -0.512 61.604 62.100 0.027 0.000 0.980 5 T CB 1.030 69.912 68.868 0.023 0.000 0.924 5 T HN 0.483 nan 8.240 nan 0.000 0.456 6 Q N 2.947 122.780 119.800 0.055 0.000 2.348 6 Q HA 0.433 4.773 4.340 -0.000 0.000 0.271 6 Q C -2.518 173.521 176.000 0.065 0.000 1.067 6 Q CA -2.535 53.315 55.803 0.078 0.000 0.839 6 Q CB 1.698 30.491 28.738 0.092 0.000 1.354 6 Q HN 0.350 nan 8.270 nan 0.000 0.447 7 P HA 0.054 nan 4.420 nan 0.000 0.271 7 P C -2.213 175.119 177.300 0.052 0.000 1.220 7 P CA -1.165 61.967 63.100 0.054 0.000 0.768 7 P CB 0.346 32.078 31.700 0.052 0.000 0.848 8 P HA -0.080 nan 4.420 nan 0.000 0.223 8 P C 0.126 177.453 177.300 0.045 0.000 1.151 8 P CA 1.223 64.347 63.100 0.040 0.000 0.787 8 P CB 0.202 31.923 31.700 0.036 0.000 0.788 9 S N -2.126 113.603 115.700 0.047 0.000 2.570 9 S HA 0.787 5.257 4.470 -0.000 0.000 0.270 9 S C -1.386 173.243 174.600 0.049 0.000 1.149 9 S CA -0.765 57.468 58.200 0.054 0.000 0.837 9 S CB 2.167 65.396 63.200 0.047 0.000 1.124 9 S HN 0.132 nan 8.310 nan 0.000 0.465 10 A N 1.218 124.071 122.820 0.054 0.000 2.455 10 A HA 0.915 5.235 4.320 -0.000 0.000 0.300 10 A C -0.291 177.316 177.584 0.039 0.000 1.040 10 A CA -0.439 51.618 52.037 0.034 0.000 0.697 10 A CB 1.447 20.456 19.000 0.014 0.000 1.265 10 A HN 1.895 nan 8.150 nan 0.000 0.407 11 S N 0.521 116.237 115.700 0.027 0.000 2.667 11 S HA 1.014 5.483 4.470 -0.000 0.000 0.292 11 S C -0.062 174.548 174.600 0.018 0.000 1.126 11 S CA -0.338 57.883 58.200 0.035 0.000 0.881 11 S CB 1.788 65.012 63.200 0.041 0.000 1.132 11 S HN 2.453 nan 8.310 nan 0.000 0.492 12 G N 0.158 108.972 108.800 0.023 0.000 2.356 12 G HA2 0.512 4.472 3.960 -0.000 0.000 0.294 12 G HA3 0.512 4.472 3.960 -0.000 0.000 0.294 12 G C -0.738 174.171 174.900 0.014 0.000 1.423 12 G CA -0.100 45.006 45.100 0.010 0.000 0.806 12 G HN 1.272 nan 8.290 nan 0.000 0.527 13 T N -0.562 113.995 114.554 0.005 0.000 2.918 13 T HA 0.710 5.060 4.350 -0.000 0.000 0.283 13 T C -2.602 172.095 174.700 -0.005 0.000 1.001 13 T CA -1.672 60.431 62.100 0.006 0.000 1.041 13 T CB 1.697 70.567 68.868 0.004 0.000 1.028 13 T HN 0.346 nan 8.240 nan 0.000 0.511 14 P HA 0.237 nan 4.420 nan 0.000 0.260 14 P C 1.111 178.397 177.300 -0.024 0.000 1.185 14 P CA 1.025 64.116 63.100 -0.014 0.000 0.763 14 P CB 0.105 31.798 31.700 -0.011 0.000 0.776 15 G N 1.782 110.560 108.800 -0.037 0.000 2.213 15 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.236 15 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.236 15 G C 0.282 175.153 174.900 -0.049 0.000 0.991 15 G CA -0.211 44.862 45.100 -0.045 0.000 0.629 15 G HN 0.591 nan 8.290 nan 0.000 0.517 16 Q N 0.120 119.894 119.800 -0.044 0.000 2.443 16 Q HA 0.516 4.856 4.340 -0.000 0.000 0.232 16 Q C 0.682 176.643 176.000 -0.065 0.000 1.026 16 Q CA -0.511 55.265 55.803 -0.046 0.000 0.924 16 Q CB 0.420 29.138 28.738 -0.034 0.000 1.256 16 Q HN 0.396 nan 8.270 nan 0.000 0.519 17 R N 1.145 121.606 120.500 -0.065 0.000 2.221 17 R HA 0.356 4.696 4.340 -0.000 0.000 0.327 17 R C -1.600 174.652 176.300 -0.080 0.000 1.033 17 R CA -0.261 55.789 56.100 -0.083 0.000 0.887 17 R CB 0.538 30.793 30.300 -0.074 0.000 1.057 17 R HN 0.347 nan 8.270 nan 0.000 0.455 18 V N 4.373 124.226 119.914 -0.102 0.000 2.487 18 V HA 0.355 4.475 4.120 -0.000 0.000 0.298 18 V C -0.056 175.957 176.094 -0.135 0.000 1.028 18 V CA -0.696 61.545 62.300 -0.098 0.000 0.860 18 V CB 1.854 33.625 31.823 -0.086 0.000 0.991 18 V HN 0.976 nan 8.190 nan 0.000 0.427 19 T N 2.738 117.223 114.554 -0.115 0.000 2.912 19 T HA 0.837 5.187 4.350 -0.000 0.000 0.288 19 T C -0.719 173.910 174.700 -0.118 0.000 1.030 19 T CA -0.668 61.347 62.100 -0.141 0.000 1.020 19 T CB 1.908 70.713 68.868 -0.106 0.000 1.056 19 T HN 0.345 nan 8.240 nan 0.000 0.480 20 I N 2.678 123.155 120.570 -0.156 0.000 2.418 20 I HA 0.405 4.575 4.170 -0.000 0.000 0.287 20 I C 0.505 176.667 176.117 0.075 0.000 1.008 20 I CA -0.816 60.451 61.300 -0.056 0.000 1.104 20 I CB 2.101 40.033 38.000 -0.113 0.000 1.264 20 I HN 0.930 nan 8.210 nan 0.000 0.438 21 S N 4.773 120.554 115.700 0.136 0.000 2.687 21 S HA 0.638 5.108 4.470 -0.000 0.000 0.283 21 S C -0.548 174.207 174.600 0.257 0.000 1.170 21 S CA -0.597 57.720 58.200 0.194 0.000 1.008 21 S CB 2.006 65.269 63.200 0.106 0.000 1.026 21 S HN 0.784 nan 8.310 nan 0.000 0.541 22 c N 2.126 120.855 118.600 0.215 0.000 2.892 22 c HA 0.669 5.239 4.570 -0.000 0.000 0.360 22 c C -0.414 173.709 174.090 0.055 0.000 1.054 22 c CA -0.332 56.063 56.329 0.111 0.000 1.326 22 c CB 0.001 42.525 42.510 0.022 0.000 1.806 22 c HN 0.897 nan 8.230 nan 0.000 0.490 23 S N 3.428 119.148 115.700 0.034 0.000 2.442 23 S HA 0.825 5.295 4.470 -0.000 0.000 0.297 23 S C 0.473 175.071 174.600 -0.003 0.000 1.131 23 S CA 0.339 58.552 58.200 0.021 0.000 1.092 23 S CB 1.109 64.324 63.200 0.025 0.000 0.998 23 S HN 1.110 nan 8.310 nan 0.000 0.478 24 G N 1.833 110.627 108.800 -0.011 0.000 3.212 24 G HA2 0.754 4.714 3.960 -0.000 0.000 0.188 24 G HA3 0.754 4.714 3.960 -0.000 0.000 0.188 24 G C -0.328 174.558 174.900 -0.023 0.000 1.254 24 G CA -0.283 44.799 45.100 -0.029 0.000 0.957 24 G HN 0.759 nan 8.290 nan 0.000 0.596 25 T N -3.384 111.151 114.554 -0.032 0.000 2.858 25 T HA 0.486 4.836 4.350 -0.000 0.000 0.285 25 T C 0.495 175.182 174.700 -0.022 0.000 1.052 25 T CA -0.169 61.916 62.100 -0.025 0.000 1.009 25 T CB 1.237 70.085 68.868 -0.033 0.000 1.241 25 T HN 0.321 nan 8.240 nan 0.000 0.542 26 S N 1.088 116.778 115.700 -0.016 0.000 3.571 26 S HA 0.010 4.480 4.470 -0.000 0.000 0.202 26 S C 1.719 176.312 174.600 -0.012 0.000 1.004 26 S CA -0.047 58.147 58.200 -0.009 0.000 1.098 26 S CB -2.098 61.098 63.200 -0.007 0.000 1.389 26 S HN 0.634 nan 8.310 nan 0.000 0.452 27 I N 0.002 120.548 120.570 -0.039 0.000 3.189 27 I HA -0.444 3.726 4.170 -0.000 0.000 0.216 27 I C 2.292 178.412 176.117 0.005 0.000 0.706 27 I CA 1.709 62.998 61.300 -0.019 0.000 1.237 27 I CB -1.390 36.596 38.000 -0.025 0.000 0.991 27 I HN 0.603 nan 8.210 nan 0.000 0.352 28 G N -1.106 107.695 108.800 0.002 0.000 2.509 28 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.218 28 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.218 28 G C 1.542 176.454 174.900 0.021 0.000 1.124 28 G CA 1.190 46.297 45.100 0.011 0.000 0.776 28 G HN 0.489 nan 8.290 nan 0.000 0.547 29 S N -1.332 114.384 115.700 0.027 0.000 2.539 29 S HA 0.353 4.822 4.470 -0.000 0.000 0.226 29 S C 0.790 175.431 174.600 0.068 0.000 1.054 29 S CA -0.177 58.050 58.200 0.046 0.000 0.910 29 S CB 0.587 63.817 63.200 0.050 0.000 0.818 29 S HN 0.210 nan 8.310 nan 0.000 0.490 30 S N 0.881 116.624 115.700 0.073 0.000 2.667 30 S HA 0.572 5.042 4.470 -0.000 0.000 0.292 30 S C -0.406 174.239 174.600 0.076 0.000 1.126 30 S CA -0.747 57.513 58.200 0.101 0.000 0.881 30 S CB 1.711 65.012 63.200 0.168 0.000 1.132 30 S HN 0.456 nan 8.310 nan 0.000 0.492 31 T N -0.401 114.206 114.554 0.089 0.000 2.882 31 T HA 0.668 5.018 4.350 -0.000 0.000 0.287 31 T C -0.335 174.409 174.700 0.073 0.000 1.014 31 T CA -0.568 61.581 62.100 0.081 0.000 1.049 31 T CB 0.633 69.558 68.868 0.094 0.000 1.001 31 T HN 0.261 nan 8.240 nan 0.000 0.525 32 V N 2.328 122.276 119.914 0.056 0.000 2.459 32 V HA 0.420 4.540 4.120 -0.000 0.000 0.295 32 V C 0.130 176.239 176.094 0.025 0.000 1.029 32 V CA -0.972 61.323 62.300 -0.009 0.000 0.874 32 V CB 1.377 33.175 31.823 -0.041 0.000 0.985 32 V HN 0.944 nan 8.190 nan 0.000 0.438 33 N N 2.424 121.110 118.700 -0.022 0.000 2.430 33 N HA 0.563 5.303 4.740 -0.000 0.000 0.298 33 N C -1.618 173.757 175.510 -0.225 0.000 1.130 33 N CA -0.633 52.410 53.050 -0.011 0.000 0.894 33 N CB 1.946 40.488 38.487 0.091 0.000 1.209 33 N HN 0.538 nan 8.380 nan 0.000 0.503 34 W N 1.268 122.464 121.300 -0.173 0.000 2.702 34 W HA 0.433 5.092 4.660 -0.000 0.000 0.331 34 W C -1.024 175.268 176.519 -0.378 0.000 1.049 34 W CA -0.472 56.816 57.345 -0.096 0.000 1.230 34 W CB 0.884 30.338 29.460 -0.010 0.000 1.408 34 W HN 0.377 nan 8.180 nan 0.000 0.492 35 Y N 1.171 121.757 120.300 0.476 0.000 2.446 35 Y HA 0.366 4.916 4.550 -0.000 0.000 0.345 35 Y C -0.058 176.030 175.900 0.314 0.000 0.984 35 Y CA -1.331 56.977 58.100 0.347 0.000 1.058 35 Y CB 2.115 40.772 38.460 0.328 0.000 1.220 35 Y HN 0.286 nan 8.280 nan 0.000 0.455 36 Q N 3.258 123.212 119.800 0.257 0.000 2.307 36 Q HA 0.382 4.722 4.340 -0.000 0.000 0.262 36 Q C -1.396 174.615 176.000 0.018 0.000 0.961 36 Q CA -0.655 55.129 55.803 -0.033 0.000 0.882 36 Q CB 1.487 30.160 28.738 -0.108 0.000 1.264 36 Q HN 0.772 nan 8.270 nan 0.000 0.446 37 Q N 4.129 123.910 119.800 -0.031 0.000 2.289 37 Q HA 0.304 4.643 4.340 -0.000 0.000 0.270 37 Q C -1.759 174.242 176.000 0.000 0.000 1.038 37 Q CA -0.847 54.982 55.803 0.042 0.000 0.812 37 Q CB 1.564 30.388 28.738 0.143 0.000 1.300 37 Q HN 0.599 nan 8.270 nan 0.000 0.427 38 L N 5.914 127.137 121.223 -0.001 0.000 2.313 38 L HA 0.373 4.712 4.340 -0.000 0.000 0.282 38 L C -2.197 174.685 176.870 0.019 0.000 1.092 38 L CA -1.483 53.360 54.840 0.006 0.000 0.831 38 L CB 0.742 42.802 42.059 0.000 0.000 1.159 38 L HN 0.501 nan 8.230 nan 0.000 0.442 39 P HA 0.068 nan 4.420 nan 0.000 0.260 39 P C 0.854 178.160 177.300 0.009 0.000 1.172 39 P CA 0.927 64.049 63.100 0.035 0.000 0.760 39 P CB 0.415 32.144 31.700 0.048 0.000 0.773 40 G N 2.123 110.917 108.800 -0.011 0.000 2.212 40 G HA2 -0.270 3.689 3.960 -0.000 0.000 0.266 40 G HA3 -0.270 3.689 3.960 -0.000 0.000 0.266 40 G C 0.150 175.031 174.900 -0.031 0.000 0.978 40 G CA 0.162 45.246 45.100 -0.026 0.000 0.632 40 G HN 0.493 nan 8.290 nan 0.000 0.537 41 M N 0.542 120.127 119.600 -0.025 0.000 2.598 41 M HA 0.684 5.164 4.480 -0.000 0.000 0.317 41 M C 0.804 177.085 176.300 -0.033 0.000 1.201 41 M CA -0.314 54.972 55.300 -0.023 0.000 0.971 41 M CB 1.707 34.301 32.600 -0.010 0.000 1.657 41 M HN 0.467 nan 8.290 nan 0.000 0.470 42 A N 2.704 125.506 122.820 -0.029 0.000 2.566 42 A HA 0.330 4.650 4.320 -0.000 0.000 0.245 42 A C -2.192 175.385 177.584 -0.012 0.000 1.056 42 A CA -0.725 51.293 52.037 -0.032 0.000 0.757 42 A CB -1.223 17.766 19.000 -0.018 0.000 0.979 42 A HN 0.455 nan 8.150 nan 0.000 0.508 43 P HA 0.276 nan 4.420 nan 0.000 0.272 43 P C -0.518 176.854 177.300 0.119 0.000 1.254 43 P CA -0.268 62.865 63.100 0.054 0.000 0.795 43 P CB 0.502 32.215 31.700 0.021 0.000 1.022 44 K N 0.753 121.278 120.400 0.208 0.000 2.507 44 K HA 0.345 4.665 4.320 -0.000 0.000 0.251 44 K C -1.071 175.696 176.600 0.278 0.000 0.943 44 K CA -1.020 55.386 56.287 0.199 0.000 0.794 44 K CB 1.288 33.846 32.500 0.097 0.000 1.188 44 K HN 0.278 nan 8.250 nan 0.000 0.428 45 L N 5.032 126.409 121.223 0.255 0.000 2.513 45 L HA 0.044 4.384 4.340 -0.000 0.000 0.272 45 L C 0.046 176.909 176.870 -0.012 0.000 1.187 45 L CA 0.406 55.262 54.840 0.027 0.000 0.895 45 L CB 0.523 42.641 42.059 0.099 0.000 1.147 45 L HN 0.842 nan 8.230 nan 0.000 0.483 46 L N 5.791 126.962 121.223 -0.086 0.000 2.445 46 L HA 0.397 4.737 4.340 -0.000 0.000 0.207 46 L C -0.014 176.833 176.870 -0.039 0.000 1.053 46 L CA 0.680 55.459 54.840 -0.102 0.000 0.841 46 L CB 0.281 42.225 42.059 -0.192 0.000 1.074 46 L HN 0.469 nan 8.230 nan 0.000 0.479 47 I N -0.242 120.341 120.570 0.022 0.000 2.534 47 I HA 0.249 4.419 4.170 -0.000 0.000 0.288 47 I C -1.036 175.156 176.117 0.125 0.000 1.077 47 I CA -0.744 60.598 61.300 0.071 0.000 1.051 47 I CB 1.502 39.589 38.000 0.145 0.000 1.234 47 I HN 0.069 nan 8.210 nan 0.000 0.425 48 Y N 3.349 123.670 120.300 0.035 0.000 2.549 48 Y HA 0.699 5.249 4.550 -0.000 0.000 0.339 48 Y C 0.652 176.589 175.900 0.061 0.000 1.053 48 Y CA -1.675 56.447 58.100 0.037 0.000 1.105 48 Y CB 0.951 39.426 38.460 0.025 0.000 1.258 48 Y HN 0.594 nan 8.280 nan 0.000 0.478 49 R N 3.196 123.813 120.500 0.194 0.000 3.188 49 R HA -0.280 4.060 4.340 -0.000 0.000 0.247 49 R C -0.543 175.777 176.300 0.033 0.000 0.918 49 R CA 1.124 57.291 56.100 0.111 0.000 0.629 49 R CB -1.580 28.791 30.300 0.118 0.000 1.087 49 R HN 1.076 nan 8.270 nan 0.000 0.462 50 D N -3.240 117.205 120.400 0.075 0.000 3.587 50 D HA -0.319 4.321 4.640 -0.000 0.000 0.199 50 D C 0.628 176.973 176.300 0.076 0.000 1.393 50 D CA 2.644 56.700 54.000 0.094 0.000 2.278 50 D CB -1.185 39.653 40.800 0.063 0.000 1.271 50 D HN 0.602 nan 8.370 nan 0.000 0.427 51 A N -0.282 122.525 122.820 -0.021 0.000 2.701 51 A HA 0.396 4.716 4.320 -0.000 0.000 0.241 51 A C 0.651 178.154 177.584 -0.135 0.000 1.231 51 A CA -0.122 51.886 52.037 -0.048 0.000 1.003 51 A CB 0.358 19.340 19.000 -0.029 0.000 1.281 51 A HN 0.162 nan 8.150 nan 0.000 0.600 52 M N 0.512 119.941 119.600 -0.285 0.000 2.250 52 M HA 0.367 4.847 4.480 -0.000 0.000 0.344 52 M C 0.244 176.288 176.300 -0.426 0.000 1.150 52 M CA 0.320 55.327 55.300 -0.489 0.000 1.147 52 M CB 0.766 32.756 32.600 -1.018 0.000 1.498 52 M HN 0.168 nan 8.290 nan 0.000 0.461 53 R N 2.113 122.467 120.500 -0.244 0.000 2.494 53 R HA 0.507 4.847 4.340 -0.000 0.000 0.305 53 R C -2.430 173.936 176.300 0.109 0.000 0.959 53 R CA -1.695 54.378 56.100 -0.045 0.000 0.864 53 R CB 1.562 31.867 30.300 0.008 0.000 1.159 53 R HN 0.365 nan 8.270 nan 0.000 0.446 54 P HA 0.006 nan 4.420 nan 0.000 0.272 54 P C -0.592 176.783 177.300 0.125 0.000 1.223 54 P CA -0.355 62.884 63.100 0.232 0.000 0.784 54 P CB 0.786 32.594 31.700 0.180 0.000 0.923 55 S N 0.417 116.179 115.700 0.103 0.000 2.533 55 S HA 0.429 4.898 4.470 -0.000 0.000 0.282 55 S C 1.213 175.852 174.600 0.065 0.000 1.304 55 S CA 0.395 58.639 58.200 0.074 0.000 1.063 55 S CB -0.136 63.100 63.200 0.060 0.000 0.881 55 S HN 0.994 nan 8.310 nan 0.000 0.493 56 G N 1.733 110.571 108.800 0.063 0.000 2.259 56 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.217 56 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.217 56 G C -0.021 174.927 174.900 0.079 0.000 1.001 56 G CA -0.208 44.930 45.100 0.063 0.000 0.627 56 G HN 1.203 nan 8.290 nan 0.000 0.501 57 V N 4.112 124.078 119.914 0.086 0.000 2.455 57 V HA 0.411 4.530 4.120 -0.000 0.000 0.273 57 V C -1.337 174.858 176.094 0.169 0.000 1.045 57 V CA -1.143 61.225 62.300 0.114 0.000 0.976 57 V CB 0.962 32.824 31.823 0.064 0.000 0.993 57 V HN 0.250 nan 8.190 nan 0.000 0.475 58 P HA 0.025 nan 4.420 nan 0.000 0.265 58 P C 0.339 177.747 177.300 0.180 0.000 1.187 58 P CA 0.142 63.363 63.100 0.201 0.000 0.766 58 P CB 0.585 32.394 31.700 0.182 0.000 0.820 59 D N 1.201 121.642 120.400 0.070 0.000 2.311 59 D HA -0.171 4.469 4.640 -0.000 0.000 0.212 59 D C 1.841 178.127 176.300 -0.023 0.000 0.972 59 D CA 0.936 54.953 54.000 0.028 0.000 0.887 59 D CB -0.047 40.754 40.800 0.002 0.000 0.915 59 D HN 0.473 nan 8.370 nan 0.000 0.497 60 R N -0.437 119.999 120.500 -0.108 0.000 2.299 60 R HA 0.028 4.368 4.340 -0.000 0.000 0.197 60 R C -0.245 175.841 176.300 -0.356 0.000 0.971 60 R CA 0.156 56.104 56.100 -0.254 0.000 1.030 60 R CB -0.178 29.918 30.300 -0.340 0.000 0.932 60 R HN -0.008 nan 8.270 nan 0.000 0.477 61 F N 2.255 122.163 119.950 -0.069 0.000 2.411 61 F HA 0.300 4.827 4.527 -0.000 0.000 0.355 61 F C 0.352 176.083 175.800 -0.114 0.000 1.117 61 F CA -0.524 57.412 58.000 -0.106 0.000 1.139 61 F CB 1.575 40.533 39.000 -0.070 0.000 1.120 61 F HN 0.067 nan 8.300 nan 0.000 0.493 62 S N 1.588 117.303 115.700 0.024 0.000 2.570 62 S HA 0.954 5.423 4.470 -0.000 0.000 0.286 62 S C -0.466 174.068 174.600 -0.110 0.000 1.099 62 S CA -0.825 57.351 58.200 -0.040 0.000 0.913 62 S CB 1.912 65.077 63.200 -0.058 0.000 1.085 62 S HN 0.833 nan 8.310 nan 0.000 0.480 63 G N -0.163 108.590 108.800 -0.078 0.000 2.481 63 G HA2 0.683 4.642 3.960 -0.000 0.000 0.315 63 G HA3 0.683 4.642 3.960 -0.000 0.000 0.315 63 G C -1.197 173.701 174.900 -0.004 0.000 1.231 63 G CA -0.780 44.279 45.100 -0.068 0.000 0.968 63 G HN 0.944 nan 8.290 nan 0.000 0.482 64 S N -0.450 115.276 115.700 0.043 0.000 2.541 64 S HA 0.725 5.195 4.470 -0.000 0.000 0.271 64 S C -1.085 173.579 174.600 0.106 0.000 1.133 64 S CA -0.787 57.446 58.200 0.055 0.000 0.876 64 S CB 1.919 65.131 63.200 0.020 0.000 1.105 64 S HN 0.678 nan 8.310 nan 0.000 0.470 65 K N 1.226 121.674 120.400 0.080 0.000 2.469 65 K HA 0.691 5.011 4.320 -0.000 0.000 0.254 65 K C -1.805 174.827 176.600 0.053 0.000 0.939 65 K CA -0.514 55.822 56.287 0.082 0.000 0.812 65 K CB 1.922 34.470 32.500 0.080 0.000 1.301 65 K HN 0.565 nan 8.250 nan 0.000 0.433 66 S N 1.853 117.582 115.700 0.048 0.000 2.584 66 S HA 0.562 5.032 4.470 -0.000 0.000 0.280 66 S C -0.018 174.601 174.600 0.030 0.000 1.162 66 S CA 0.450 58.671 58.200 0.034 0.000 0.951 66 S CB 0.904 64.121 63.200 0.029 0.000 1.108 66 S HN 1.116 nan 8.310 nan 0.000 0.464 67 G N 3.732 112.547 108.800 0.025 0.000 2.591 67 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.298 67 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.298 67 G C 0.806 175.718 174.900 0.019 0.000 1.195 67 G CA 0.328 45.440 45.100 0.020 0.000 0.989 67 G HN 2.002 nan 8.290 nan 0.000 0.551 68 A N -0.102 122.728 122.820 0.016 0.000 2.460 68 A HA 0.709 5.029 4.320 -0.000 0.000 0.258 68 A C 0.928 178.521 177.584 0.016 0.000 1.300 68 A CA 1.725 53.768 52.037 0.010 0.000 0.913 68 A CB -0.275 18.727 19.000 0.004 0.000 1.031 68 A HN 2.105 nan 8.150 nan 0.000 0.512 69 S N -0.662 115.056 115.700 0.030 0.000 2.542 69 S HA 0.829 5.298 4.470 -0.000 0.000 0.293 69 S C -0.576 174.070 174.600 0.076 0.000 1.089 69 S CA 0.159 58.388 58.200 0.047 0.000 0.961 69 S CB 1.735 64.963 63.200 0.047 0.000 1.062 69 S HN 1.248 nan 8.310 nan 0.000 0.483 70 A N 1.756 124.648 122.820 0.119 0.000 2.515 70 A HA 0.908 5.228 4.320 -0.000 0.000 0.296 70 A C -0.514 177.264 177.584 0.323 0.000 1.094 70 A CA -0.700 51.462 52.037 0.209 0.000 0.718 70 A CB 1.755 20.894 19.000 0.232 0.000 1.307 70 A HN 1.148 nan 8.150 nan 0.000 0.408 71 S N -0.419 115.481 115.700 0.334 0.000 2.588 71 S HA 0.690 5.160 4.470 -0.000 0.000 0.275 71 S C -1.885 172.632 174.600 -0.139 0.000 1.130 71 S CA -0.422 57.904 58.200 0.209 0.000 0.855 71 S CB 1.349 64.576 63.200 0.044 0.000 1.116 71 S HN 1.386 nan 8.310 nan 0.000 0.472 72 L N 3.376 124.157 121.223 -0.736 0.000 2.307 72 L HA 0.892 5.231 4.340 -0.000 0.000 0.284 72 L C -0.310 176.260 176.870 -0.500 0.000 1.023 72 L CA -0.200 54.022 54.840 -1.030 0.000 0.810 72 L CB 1.156 42.121 42.059 -1.824 0.000 1.231 72 L HN 0.798 nan 8.230 nan 0.000 0.423 73 A N 6.418 129.040 122.820 -0.330 0.000 2.303 73 A HA 0.740 5.060 4.320 -0.000 0.000 0.320 73 A C -0.725 176.738 177.584 -0.201 0.000 1.192 73 A CA -0.452 51.454 52.037 -0.219 0.000 0.821 73 A CB 0.364 19.272 19.000 -0.154 0.000 1.188 73 A HN 0.666 nan 8.150 nan 0.000 0.492 74 I N 2.961 123.392 120.570 -0.232 0.000 2.359 74 I HA 0.359 4.529 4.170 -0.000 0.000 0.284 74 I C 0.810 176.767 176.117 -0.267 0.000 1.018 74 I CA -0.332 60.775 61.300 -0.321 0.000 1.173 74 I CB 1.729 39.546 38.000 -0.306 0.000 1.326 74 I HN 0.724 nan 8.210 nan 0.000 0.462 75 G N 4.147 112.776 108.800 -0.284 0.000 3.058 75 G HA2 0.507 4.467 3.960 -0.000 0.000 0.316 75 G HA3 0.507 4.467 3.960 -0.000 0.000 0.316 75 G C 0.554 175.349 174.900 -0.174 0.000 0.951 75 G CA -0.412 44.575 45.100 -0.188 0.000 1.535 75 G HN 1.001 nan 8.290 nan 0.000 0.500 76 G N 1.529 110.239 108.800 -0.150 0.000 3.035 76 G HA2 -0.123 3.836 3.960 -0.000 0.000 0.214 76 G HA3 -0.123 3.836 3.960 -0.000 0.000 0.214 76 G C 0.027 174.845 174.900 -0.137 0.000 1.063 76 G CA -0.417 44.608 45.100 -0.124 0.000 1.109 76 G HN 1.091 nan 8.290 nan 0.000 0.563 77 L N 0.330 121.485 121.223 -0.113 0.000 2.601 77 L HA 0.405 4.745 4.340 -0.000 0.000 0.277 77 L C 0.564 177.402 176.870 -0.054 0.000 1.219 77 L CA 0.501 55.290 54.840 -0.085 0.000 0.915 77 L CB 0.497 42.525 42.059 -0.052 0.000 1.160 77 L HN 0.613 nan 8.230 nan 0.000 0.494 78 Q N 2.019 121.796 119.800 -0.039 0.000 2.359 78 Q HA 0.274 4.614 4.340 -0.000 0.000 0.275 78 Q C 0.753 176.766 176.000 0.022 0.000 1.082 78 Q CA -0.454 55.341 55.803 -0.013 0.000 0.849 78 Q CB 2.162 30.888 28.738 -0.019 0.000 1.377 78 Q HN 0.720 nan 8.270 nan 0.000 0.452 79 S N 0.386 116.098 115.700 0.020 0.000 2.419 79 S HA -0.205 4.265 4.470 -0.000 0.000 0.235 79 S C 1.154 175.784 174.600 0.050 0.000 1.019 79 S CA 1.811 60.028 58.200 0.028 0.000 0.982 79 S CB -0.099 63.106 63.200 0.009 0.000 0.789 79 S HN 0.666 nan 8.310 nan 0.000 0.490 80 E N 0.385 120.621 120.200 0.061 0.000 2.274 80 E HA -0.114 4.236 4.350 -0.000 0.000 0.194 80 E C 0.546 177.228 176.600 0.136 0.000 0.996 80 E CA 1.048 57.499 56.400 0.085 0.000 0.840 80 E CB -0.216 29.537 29.700 0.089 0.000 0.772 80 E HN 0.344 nan 8.360 nan 0.000 0.491 81 D N 1.518 122.016 120.400 0.164 0.000 2.363 81 D HA -0.009 4.630 4.640 -0.000 0.000 0.226 81 D C -0.257 176.201 176.300 0.263 0.000 1.020 81 D CA 0.411 54.575 54.000 0.274 0.000 0.892 81 D CB 0.005 40.938 40.800 0.222 0.000 0.900 81 D HN 0.343 nan 8.370 nan 0.000 0.531 82 E N 1.084 121.382 120.200 0.162 0.000 1.865 82 E HA 0.144 4.494 4.350 -0.000 0.000 0.269 82 E C 0.228 176.888 176.600 0.099 0.000 1.177 82 E CA 0.015 56.503 56.400 0.147 0.000 0.932 82 E CB 0.267 30.034 29.700 0.110 0.000 1.066 82 E HN 0.177 nan 8.360 nan 0.000 0.405 83 T N -0.959 113.647 114.554 0.086 0.000 2.681 83 T HA 0.273 4.623 4.350 -0.000 0.000 0.296 83 T C -0.505 174.118 174.700 -0.128 0.000 1.157 83 T CA -1.143 60.911 62.100 -0.076 0.000 1.025 83 T CB 1.340 70.084 68.868 -0.208 0.000 1.441 83 T HN -0.033 nan 8.240 nan 0.000 0.504 84 D N 0.290 120.581 120.400 -0.182 0.000 2.304 84 D HA 0.424 5.063 4.640 -0.000 0.000 0.247 84 D C -1.146 174.885 176.300 -0.448 0.000 1.089 84 D CA 0.290 54.179 54.000 -0.185 0.000 0.910 84 D CB 0.787 41.552 40.800 -0.057 0.000 1.199 84 D HN 0.484 nan 8.370 nan 0.000 0.426 85 Y N 0.579 120.834 120.300 -0.076 0.000 2.406 85 Y HA 0.323 4.873 4.550 -0.000 0.000 0.340 85 Y C -0.652 175.184 175.900 -0.105 0.000 0.975 85 Y CA -0.912 57.231 58.100 0.072 0.000 1.056 85 Y CB 1.358 39.931 38.460 0.189 0.000 1.210 85 Y HN 0.220 nan 8.280 nan 0.000 0.448 86 Y N 1.818 122.396 120.300 0.464 0.000 2.393 86 Y HA 0.556 5.105 4.550 -0.000 0.000 0.341 86 Y C 0.248 176.273 175.900 0.208 0.000 0.988 86 Y CA -1.322 56.985 58.100 0.345 0.000 1.078 86 Y CB 1.352 40.020 38.460 0.347 0.000 1.203 86 Y HN 0.760 nan 8.280 nan 0.000 0.453 87 c N 0.813 119.335 118.600 -0.131 0.000 2.335 87 c HA 1.012 5.582 4.570 -0.000 0.000 0.363 87 c C 0.080 174.050 174.090 -0.200 0.000 1.198 87 c CA -0.654 55.258 56.329 -0.695 0.000 2.279 87 c CB 0.369 42.072 42.510 -1.345 0.000 2.334 87 c HN 1.035 nan 8.230 nan 0.000 0.559 88 A N 0.900 123.553 122.820 -0.277 0.000 2.604 88 A HA 1.009 5.328 4.320 -0.000 0.000 0.295 88 A C -0.699 176.637 177.584 -0.412 0.000 1.067 88 A CA 0.144 51.951 52.037 -0.383 0.000 0.683 88 A CB 1.146 19.950 19.000 -0.328 0.000 1.281 88 A HN 2.742 nan 8.150 nan 0.000 0.407 89 A N 0.741 123.135 122.820 -0.711 0.000 2.594 89 A HA 0.590 4.910 4.320 -0.000 0.000 0.296 89 A C -1.339 175.979 177.584 -0.444 0.000 1.056 89 A CA -0.311 51.493 52.037 -0.389 0.000 0.693 89 A CB 0.576 19.459 19.000 -0.195 0.000 1.278 89 A HN 1.743 nan 8.150 nan 0.000 0.408 90 W N 3.161 124.338 121.300 -0.205 0.000 2.266 90 W HA 0.352 5.011 4.660 -0.000 0.000 0.317 90 W C -1.224 175.258 176.519 -0.062 0.000 1.310 90 W CA 0.602 57.930 57.345 -0.027 0.000 1.207 90 W CB 0.948 30.487 29.460 0.132 0.000 1.199 90 W HN 0.752 nan 8.180 nan 0.000 0.544 91 D N 5.403 125.420 120.400 -0.638 0.000 2.373 91 D HA 0.090 4.730 4.640 -0.000 0.000 0.227 91 D C 1.214 177.161 176.300 -0.589 0.000 1.091 91 D CA -0.193 53.529 54.000 -0.464 0.000 0.840 91 D CB 1.705 42.273 40.800 -0.386 0.000 1.060 91 D HN 0.323 nan 8.370 nan 0.000 0.502 92 V N 2.437 122.237 119.914 -0.191 0.000 2.626 92 V HA -0.157 3.963 4.120 -0.000 0.000 0.252 92 V C 2.056 178.122 176.094 -0.047 0.000 1.067 92 V CA 1.936 64.240 62.300 0.007 0.000 1.081 92 V CB -0.889 31.007 31.823 0.121 0.000 0.686 92 V HN 0.530 nan 8.190 nan 0.000 0.468 93 S N 0.565 116.210 115.700 -0.092 0.000 2.377 93 S HA -0.003 4.467 4.470 -0.000 0.000 0.223 93 S C 1.812 176.350 174.600 -0.103 0.000 1.030 93 S CA 1.310 59.467 58.200 -0.070 0.000 0.970 93 S CB -0.541 62.621 63.200 -0.063 0.000 0.830 93 S HN 0.427 nan 8.310 nan 0.000 0.473 94 L N 2.224 123.341 121.223 -0.177 0.000 2.492 94 L HA 0.313 4.653 4.340 -0.000 0.000 0.223 94 L C 0.304 177.024 176.870 -0.251 0.000 1.132 94 L CA 0.326 55.050 54.840 -0.192 0.000 0.850 94 L CB -1.170 40.760 42.059 -0.215 0.000 0.966 94 L HN 0.357 nan 8.230 nan 0.000 0.454 95 N N 0.394 118.886 118.700 -0.345 0.000 2.688 95 N HA -0.196 4.544 4.740 -0.000 0.000 0.258 95 N C -0.058 175.018 175.510 -0.724 0.000 1.016 95 N CA 0.874 53.655 53.050 -0.449 0.000 0.747 95 N CB -0.787 37.682 38.487 -0.031 0.000 0.895 95 N HN 0.366 nan 8.380 nan 0.000 0.543 96 A N 0.482 122.653 122.820 -1.082 0.000 2.539 96 A HA 0.555 4.875 4.320 -0.000 0.000 0.296 96 A C -1.272 175.910 177.584 -0.670 0.000 1.073 96 A CA -0.663 50.966 52.037 -0.681 0.000 0.700 96 A CB 1.328 20.134 19.000 -0.323 0.000 1.296 96 A HN 0.267 nan 8.150 nan 0.000 0.405 97 Y N 1.837 121.987 120.300 -0.249 0.000 2.425 97 Y HA 0.497 5.047 4.550 -0.000 0.000 0.347 97 Y C -0.497 175.291 175.900 -0.188 0.000 0.976 97 Y CA -0.012 58.057 58.100 -0.051 0.000 1.190 97 Y CB 0.971 39.507 38.460 0.127 0.000 1.136 97 Y HN 0.447 nan 8.280 nan 0.000 0.517 98 V N 7.725 127.218 119.914 -0.702 0.000 2.370 98 V HA 0.269 4.389 4.120 -0.000 0.000 0.283 98 V C -0.352 175.389 176.094 -0.588 0.000 1.023 98 V CA -0.851 61.173 62.300 -0.461 0.000 0.857 98 V CB 0.506 32.137 31.823 -0.320 0.000 0.985 98 V HN 0.557 nan 8.190 nan 0.000 0.443 99 F N 2.113 121.966 119.950 -0.162 0.000 2.371 99 F HA 0.638 5.164 4.527 -0.000 0.000 0.329 99 F C 1.303 177.089 175.800 -0.024 0.000 1.107 99 F CA 0.122 58.075 58.000 -0.078 0.000 1.137 99 F CB 0.851 39.830 39.000 -0.036 0.000 1.214 99 F HN 0.599 nan 8.300 nan 0.000 0.536 100 G N -0.263 108.682 108.800 0.243 0.000 2.572 100 G HA2 0.334 4.294 3.960 -0.000 0.000 0.261 100 G HA3 0.334 4.294 3.960 -0.000 0.000 0.261 100 G C 0.779 175.845 174.900 0.276 0.000 1.197 100 G CA -0.089 45.111 45.100 0.167 0.000 0.870 100 G HN 0.767 nan 8.290 nan 0.000 0.548 101 T N -1.973 112.678 114.554 0.163 0.000 3.035 101 T HA 0.372 4.722 4.350 -0.000 0.000 0.268 101 T C 1.319 176.101 174.700 0.135 0.000 1.109 101 T CA 0.914 63.109 62.100 0.159 0.000 1.119 101 T CB -0.463 68.459 68.868 0.091 0.000 0.900 101 T HN 2.276 nan 8.240 nan 0.000 0.503 102 G N -0.088 108.725 108.800 0.022 0.000 2.692 102 G HA2 0.124 4.084 3.960 -0.000 0.000 0.686 102 G HA3 0.124 4.084 3.960 -0.000 0.000 0.686 102 G C -0.647 174.173 174.900 -0.134 0.000 1.243 102 G CA -0.592 44.321 45.100 -0.312 0.000 0.782 102 G HN 0.570 nan 8.290 nan 0.000 0.625 103 T N 1.456 115.936 114.554 -0.124 0.000 2.879 103 T HA 0.561 4.910 4.350 -0.000 0.000 0.290 103 T C 0.040 174.787 174.700 0.079 0.000 0.993 103 T CA -0.648 61.475 62.100 0.038 0.000 0.975 103 T CB 1.875 70.824 68.868 0.136 0.000 0.981 103 T HN 0.724 nan 8.240 nan 0.000 0.439 104 K N 2.878 123.325 120.400 0.079 0.000 2.201 104 K HA 0.601 4.921 4.320 -0.000 0.000 0.278 104 K C -0.778 175.911 176.600 0.149 0.000 1.027 104 K CA -0.540 55.813 56.287 0.110 0.000 0.909 104 K CB 0.729 33.276 32.500 0.079 0.000 1.062 104 K HN 0.335 nan 8.250 nan 0.000 0.465 105 V N 3.586 123.624 119.914 0.207 0.000 2.472 105 V HA 0.335 4.455 4.120 -0.000 0.000 0.290 105 V C -0.234 175.951 176.094 0.151 0.000 1.037 105 V CA -0.610 61.801 62.300 0.185 0.000 0.908 105 V CB 1.605 33.589 31.823 0.269 0.000 0.985 105 V HN 0.996 nan 8.190 nan 0.000 0.454 106 T N 1.180 115.807 114.554 0.122 0.000 2.848 106 T HA 0.590 4.940 4.350 -0.000 0.000 0.285 106 T C -0.668 174.096 174.700 0.107 0.000 0.995 106 T CA -0.697 61.480 62.100 0.128 0.000 0.970 106 T CB 1.491 70.438 68.868 0.133 0.000 0.976 106 T HN 0.229 nan 8.240 nan 0.000 0.441 107 V N 4.502 124.480 119.914 0.106 0.000 2.370 107 V HA 0.177 4.297 4.120 -0.000 0.000 0.257 107 V C 0.425 176.569 176.094 0.082 0.000 1.064 107 V CA -0.641 61.704 62.300 0.075 0.000 0.975 107 V CB -0.415 31.442 31.823 0.056 0.000 1.067 107 V HN 0.739 nan 8.190 nan 0.000 0.485 108 L N 4.868 126.134 121.223 0.071 0.000 2.473 108 L HA 0.655 4.995 4.340 -0.000 0.000 0.268 108 L C 1.095 178.004 176.870 0.066 0.000 1.215 108 L CA 2.188 57.077 54.840 0.081 0.000 0.823 108 L CB 0.414 42.507 42.059 0.056 0.000 1.099 108 L HN 0.913 nan 8.230 nan 0.000 0.483 109 G N 1.029 109.881 108.800 0.087 0.000 2.513 109 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.227 109 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.227 109 G C -1.054 173.895 174.900 0.082 0.000 1.176 109 G CA -0.320 44.821 45.100 0.069 0.000 0.967 109 G HN 0.795 nan 8.290 nan 0.000 0.587 110 Q N -0.842 118.951 119.800 -0.012 0.000 3.177 110 Q HA -0.100 4.240 4.340 -0.000 0.000 0.038 110 Q C -2.386 173.588 176.000 -0.042 0.000 1.678 110 Q CA 1.099 56.816 55.803 -0.144 0.000 0.268 110 Q CB -1.291 27.159 28.738 -0.479 0.000 0.584 110 Q HN 0.862 nan 8.270 nan 0.000 0.322 111 P HA 0.017 nan 4.420 nan 0.000 0.264 111 P C 0.122 177.522 177.300 0.168 0.000 1.193 111 P CA 0.173 63.304 63.100 0.052 0.000 0.763 111 P CB 0.454 32.168 31.700 0.025 0.000 0.810 112 K N 2.552 123.094 120.400 0.237 0.000 2.511 112 K HA 0.262 4.581 4.320 -0.000 0.000 0.280 112 K C -0.579 176.187 176.600 0.277 0.000 1.008 112 K CA -0.115 56.363 56.287 0.317 0.000 1.050 112 K CB 0.007 32.629 32.500 0.202 0.000 0.889 112 K HN 0.536 nan 8.250 nan 0.000 0.484 113 A N 4.871 127.906 122.820 0.360 0.000 2.310 113 A HA 0.278 4.597 4.320 -0.000 0.000 0.304 113 A C -1.037 176.673 177.584 0.211 0.000 1.231 113 A CA -1.025 51.160 52.037 0.246 0.000 0.799 113 A CB 0.414 19.543 19.000 0.214 0.000 1.162 113 A HN 0.948 nan 8.150 nan 0.000 0.486 114 N N 3.209 121.995 118.700 0.143 0.000 2.407 114 N HA 0.318 5.057 4.740 -0.000 0.000 0.250 114 N C -2.509 172.978 175.510 -0.038 0.000 1.236 114 N CA -0.242 52.839 53.050 0.051 0.000 0.879 114 N CB 0.400 38.923 38.487 0.060 0.000 1.088 114 N HN 0.430 nan 8.380 nan 0.000 0.450 115 P HA 0.122 nan 4.420 nan 0.000 0.277 115 P C -0.763 176.508 177.300 -0.049 0.000 1.240 115 P CA -0.319 62.723 63.100 -0.097 0.000 0.798 115 P CB 0.715 32.211 31.700 -0.342 0.000 0.979 116 T N 1.616 116.170 114.554 0.001 0.000 2.733 116 T HA 0.293 4.643 4.350 -0.000 0.000 0.294 116 T C -0.031 174.643 174.700 -0.043 0.000 0.956 116 T CA -0.264 61.826 62.100 -0.015 0.000 0.987 116 T CB 0.090 68.966 68.868 0.013 0.000 0.920 116 T HN 0.049 nan 8.240 nan 0.000 0.470 117 V N 4.769 124.634 119.914 -0.082 0.000 2.350 117 V HA 0.413 4.533 4.120 -0.000 0.000 0.276 117 V C 0.407 176.423 176.094 -0.130 0.000 1.028 117 V CA -0.562 61.667 62.300 -0.118 0.000 0.860 117 V CB 1.379 33.110 31.823 -0.155 0.000 0.990 117 V HN 0.882 nan 8.190 nan 0.000 0.453 118 T N 6.596 121.066 114.554 -0.140 0.000 2.815 118 T HA 0.538 4.888 4.350 -0.000 0.000 0.289 118 T C -0.746 173.777 174.700 -0.295 0.000 1.000 118 T CA -0.268 61.699 62.100 -0.221 0.000 0.958 118 T CB 1.218 69.975 68.868 -0.185 0.000 0.944 118 T HN 0.393 nan 8.240 nan 0.000 0.442 119 L N 4.738 125.739 121.223 -0.370 0.000 2.313 119 L HA 0.716 5.056 4.340 -0.000 0.000 0.283 119 L C -1.627 175.010 176.870 -0.388 0.000 1.013 119 L CA -0.597 54.086 54.840 -0.261 0.000 0.816 119 L CB 0.299 42.271 42.059 -0.144 0.000 1.236 119 L HN 0.510 nan 8.230 nan 0.000 0.419 120 F N 6.394 126.369 119.950 0.042 0.000 2.458 120 F HA 0.648 5.174 4.527 -0.000 0.000 0.336 120 F C -1.891 173.913 175.800 0.007 0.000 1.114 120 F CA -1.885 56.131 58.000 0.028 0.000 0.987 120 F CB 1.258 40.259 39.000 0.002 0.000 1.130 120 F HN 0.432 nan 8.300 nan 0.000 0.458 121 P HA 0.217 nan 4.420 nan 0.000 0.276 121 P C -2.687 174.485 177.300 -0.213 0.000 1.261 121 P CA -1.782 61.280 63.100 -0.063 0.000 0.800 121 P CB -0.201 31.587 31.700 0.147 0.000 1.066 122 P HA -0.022 nan 4.420 nan 0.000 0.264 122 P C 0.345 177.511 177.300 -0.224 0.000 1.183 122 P CA 0.411 63.228 63.100 -0.470 0.000 0.763 122 P CB -0.013 31.221 31.700 -0.776 0.000 0.807 123 S N 2.266 117.881 115.700 -0.143 0.000 2.560 123 S HA 0.020 4.490 4.470 -0.000 0.000 0.284 123 S C 1.553 176.123 174.600 -0.050 0.000 1.327 123 S CA -0.097 58.060 58.200 -0.072 0.000 1.055 123 S CB -0.077 63.078 63.200 -0.075 0.000 0.868 123 S HN 0.375 nan 8.310 nan 0.000 0.506 124 S N 3.227 118.926 115.700 -0.000 0.000 2.359 124 S HA -0.187 4.283 4.470 -0.000 0.000 0.223 124 S C 1.773 176.373 174.600 0.001 0.000 1.039 124 S CA 1.700 59.913 58.200 0.021 0.000 1.042 124 S CB -0.544 62.675 63.200 0.032 0.000 0.915 124 S HN 0.914 nan 8.310 nan 0.000 0.439 125 E N 0.737 120.930 120.200 -0.011 0.000 2.204 125 E HA -0.185 4.165 4.350 -0.000 0.000 0.194 125 E C 2.084 178.667 176.600 -0.028 0.000 0.989 125 E CA 0.945 57.336 56.400 -0.016 0.000 0.824 125 E CB -0.041 29.647 29.700 -0.020 0.000 0.756 125 E HN 0.643 nan 8.360 nan 0.000 0.477 126 E N 0.160 120.333 120.200 -0.045 0.000 2.230 126 E HA -0.106 4.244 4.350 -0.000 0.000 0.192 126 E C 2.142 178.709 176.600 -0.055 0.000 0.987 126 E CA 0.177 56.542 56.400 -0.058 0.000 0.841 126 E CB 0.086 29.734 29.700 -0.086 0.000 0.783 126 E HN 0.319 nan 8.360 nan 0.000 0.481 127 L N 0.782 121.977 121.223 -0.046 0.000 2.141 127 L HA -0.188 4.151 4.340 -0.000 0.000 0.209 127 L C 2.584 179.457 176.870 0.006 0.000 1.094 127 L CA 1.118 55.949 54.840 -0.015 0.000 0.763 127 L CB -0.303 41.772 42.059 0.028 0.000 0.908 127 L HN 0.199 nan 8.230 nan 0.000 0.437 128 Q N -0.150 119.652 119.800 0.003 0.000 2.167 128 Q HA -0.135 4.204 4.340 -0.000 0.000 0.202 128 Q C 2.145 178.144 176.000 -0.002 0.000 0.970 128 Q CA 1.390 57.197 55.803 0.006 0.000 0.855 128 Q CB -0.206 28.535 28.738 0.004 0.000 0.911 128 Q HN 0.532 nan 8.270 nan 0.000 0.438 129 A N 0.982 123.794 122.820 -0.012 0.000 2.235 129 A HA -0.057 4.263 4.320 -0.000 0.000 0.208 129 A C 0.438 178.012 177.584 -0.016 0.000 1.172 129 A CA 0.528 52.555 52.037 -0.017 0.000 0.786 129 A CB -0.410 18.573 19.000 -0.027 0.000 0.804 129 A HN 0.554 nan 8.150 nan 0.000 0.479 130 N N -1.996 116.699 118.700 -0.010 0.000 2.776 130 N HA -0.154 4.585 4.740 -0.000 0.000 0.250 130 N C -0.314 175.186 175.510 -0.016 0.000 1.112 130 N CA 1.583 54.630 53.050 -0.004 0.000 0.733 130 N CB -1.038 37.449 38.487 0.000 0.000 1.097 130 N HN 0.701 nan 8.380 nan 0.000 0.558 131 K N -0.657 119.722 120.400 -0.035 0.000 2.346 131 K HA 0.897 5.217 4.320 -0.000 0.000 0.238 131 K C -1.116 175.426 176.600 -0.096 0.000 1.039 131 K CA -0.427 55.825 56.287 -0.059 0.000 0.861 131 K CB 1.933 34.394 32.500 -0.065 0.000 1.278 131 K HN 0.081 nan 8.250 nan 0.000 0.460 132 A N 0.902 123.640 122.820 -0.137 0.000 2.480 132 A HA 0.450 4.770 4.320 -0.000 0.000 0.289 132 A C -1.310 176.120 177.584 -0.257 0.000 1.044 132 A CA -0.610 51.282 52.037 -0.242 0.000 0.761 132 A CB 1.392 20.192 19.000 -0.333 0.000 1.289 132 A HN 0.458 nan 8.150 nan 0.000 0.401 133 T N 3.096 117.498 114.554 -0.253 0.000 2.792 133 T HA 0.589 4.939 4.350 -0.000 0.000 0.280 133 T C -0.362 174.192 174.700 -0.244 0.000 0.990 133 T CA -0.215 61.764 62.100 -0.201 0.000 0.960 133 T CB 0.812 69.640 68.868 -0.065 0.000 0.939 133 T HN 0.484 nan 8.240 nan 0.000 0.439 134 L N 3.201 124.248 121.223 -0.294 0.000 2.309 134 L HA 0.673 5.012 4.340 -0.000 0.000 0.282 134 L C -0.556 176.307 176.870 -0.012 0.000 1.036 134 L CA -0.935 53.785 54.840 -0.199 0.000 0.806 134 L CB 1.498 43.344 42.059 -0.355 0.000 1.220 134 L HN 0.343 nan 8.230 nan 0.000 0.429 135 V N 2.310 122.311 119.914 0.146 0.000 2.407 135 V HA 0.240 4.360 4.120 -0.000 0.000 0.291 135 V C -0.565 175.627 176.094 0.164 0.000 1.018 135 V CA -0.596 61.742 62.300 0.064 0.000 0.842 135 V CB 1.743 33.590 31.823 0.041 0.000 0.996 135 V HN 0.851 nan 8.190 nan 0.000 0.426 136 c N 7.657 126.333 118.600 0.127 0.000 2.264 136 c HA 0.678 5.248 4.570 -0.000 0.000 0.322 136 c C -0.223 173.823 174.090 -0.074 0.000 1.210 136 c CA -0.528 55.786 56.329 -0.026 0.000 1.539 136 c CB -0.953 41.439 42.510 -0.197 0.000 2.167 136 c HN 0.841 nan 8.230 nan 0.000 0.463 137 L N 7.183 128.375 121.223 -0.052 0.000 2.307 137 L HA 0.631 4.971 4.340 -0.000 0.000 0.284 137 L C -0.359 176.503 176.870 -0.015 0.000 1.023 137 L CA -0.349 54.485 54.840 -0.010 0.000 0.810 137 L CB 1.347 43.439 42.059 0.056 0.000 1.231 137 L HN 0.533 nan 8.230 nan 0.000 0.423 138 I N 2.185 122.773 120.570 0.031 0.000 2.476 138 I HA 0.341 4.511 4.170 -0.000 0.000 0.281 138 I C -0.322 175.956 176.117 0.267 0.000 1.040 138 I CA 0.022 61.345 61.300 0.039 0.000 1.094 138 I CB 1.719 39.662 38.000 -0.094 0.000 1.219 138 I HN 0.527 nan 8.210 nan 0.000 0.450 139 S N 2.798 118.640 115.700 0.237 0.000 2.766 139 S HA 0.342 4.811 4.470 -0.000 0.000 0.307 139 S C -0.034 174.740 174.600 0.290 0.000 1.121 139 S CA -0.565 57.775 58.200 0.233 0.000 0.980 139 S CB 1.149 64.415 63.200 0.109 0.000 1.159 139 S HN 0.707 nan 8.310 nan 0.000 0.546 140 D N 1.088 121.552 120.400 0.107 0.000 2.713 140 D HA -0.177 4.463 4.640 -0.000 0.000 0.231 140 D C -0.472 175.902 176.300 0.123 0.000 1.173 140 D CA 1.002 55.040 54.000 0.063 0.000 0.628 140 D CB -1.391 39.443 40.800 0.058 0.000 1.033 140 D HN 0.432 nan 8.370 nan 0.000 0.419 141 F N -1.281 118.683 119.950 0.022 0.000 2.458 141 F HA 0.683 5.210 4.527 -0.000 0.000 0.330 141 F C -0.442 175.494 175.800 0.228 0.000 1.082 141 F CA -1.405 56.569 58.000 -0.042 0.000 0.995 141 F CB 1.325 40.077 39.000 -0.413 0.000 1.170 141 F HN -0.116 nan 8.300 nan 0.000 0.478 142 Y N 3.356 123.817 120.300 0.269 0.000 2.441 142 Y HA 0.529 5.079 4.550 -0.000 0.000 0.334 142 Y C -2.919 173.261 175.900 0.466 0.000 1.061 142 Y CA -2.607 55.700 58.100 0.347 0.000 1.032 142 Y CB 2.429 41.020 38.460 0.218 0.000 1.266 142 Y HN 0.451 nan 8.280 nan 0.000 0.441 143 P HA 0.243 nan 4.420 nan 0.000 0.279 143 P C 0.109 177.243 177.300 -0.276 0.000 1.282 143 P CA -0.221 62.411 63.100 -0.780 0.000 0.788 143 P CB 0.857 32.193 31.700 -0.608 0.000 1.139 144 G N -0.885 107.426 108.800 -0.816 0.000 3.452 144 G HA2 0.381 4.340 3.960 -0.000 0.000 0.258 144 G HA3 0.381 4.340 3.960 -0.000 0.000 0.258 144 G C 0.019 174.738 174.900 -0.301 0.000 1.305 144 G CA -0.062 44.366 45.100 -1.119 0.000 1.514 144 G HN 0.633 nan 8.290 nan 0.000 0.593 145 A N 0.450 123.250 122.820 -0.033 0.000 2.409 145 A HA 0.675 4.994 4.320 -0.000 0.000 0.300 145 A C -0.258 177.348 177.584 0.037 0.000 1.273 145 A CA -0.516 51.509 52.037 -0.019 0.000 0.774 145 A CB 0.991 19.938 19.000 -0.088 0.000 1.144 145 A HN 0.878 nan 8.150 nan 0.000 0.472 146 V N -0.567 119.343 119.914 -0.006 0.000 3.046 146 V HA 0.930 5.049 4.120 -0.000 0.000 0.316 146 V C -0.272 175.775 176.094 -0.078 0.000 1.104 146 V CA -0.646 61.598 62.300 -0.093 0.000 1.006 146 V CB 1.805 33.425 31.823 -0.338 0.000 1.058 146 V HN 0.535 nan 8.190 nan 0.000 0.440 147 T N 1.890 116.390 114.554 -0.090 0.000 2.906 147 T HA 0.588 4.938 4.350 -0.000 0.000 0.302 147 T C -0.606 174.041 174.700 -0.088 0.000 1.002 147 T CA -0.299 61.762 62.100 -0.065 0.000 0.988 147 T CB 1.154 69.992 68.868 -0.051 0.000 0.972 147 T HN 0.748 nan 8.240 nan 0.000 0.447 148 V N 2.612 122.483 119.914 -0.071 0.000 2.394 148 V HA 0.864 4.984 4.120 -0.000 0.000 0.282 148 V C 0.254 176.308 176.094 -0.066 0.000 1.031 148 V CA -0.841 61.391 62.300 -0.112 0.000 0.881 148 V CB 1.118 32.888 31.823 -0.088 0.000 0.982 148 V HN 1.022 nan 8.190 nan 0.000 0.451 149 A N 4.152 126.892 122.820 -0.133 0.000 2.374 149 A HA 0.877 5.197 4.320 -0.000 0.000 0.317 149 A C -1.619 175.898 177.584 -0.112 0.000 1.094 149 A CA -0.607 51.407 52.037 -0.037 0.000 0.765 149 A CB 1.107 20.093 19.000 -0.023 0.000 1.268 149 A HN 0.800 nan 8.150 nan 0.000 0.438 150 W N 0.979 122.290 121.300 0.017 0.000 2.573 150 W HA 0.656 5.316 4.660 -0.000 0.000 0.326 150 W C 0.265 176.803 176.519 0.031 0.000 1.049 150 W CA -0.211 57.159 57.345 0.042 0.000 1.220 150 W CB 1.873 31.376 29.460 0.071 0.000 1.373 150 W HN 0.655 nan 8.180 nan 0.000 0.507 151 K N 1.893 122.450 120.400 0.262 0.000 2.422 151 K HA 0.825 5.145 4.320 -0.000 0.000 0.251 151 K C -1.246 175.350 176.600 -0.006 0.000 0.933 151 K CA -0.814 55.527 56.287 0.090 0.000 0.798 151 K CB 1.708 34.220 32.500 0.020 0.000 1.238 151 K HN 0.515 nan 8.250 nan 0.000 0.428 152 A N 3.907 126.588 122.820 -0.231 0.000 2.311 152 A HA 0.484 4.804 4.320 -0.000 0.000 0.306 152 A C -0.437 176.897 177.584 -0.417 0.000 1.189 152 A CA -0.401 51.216 52.037 -0.700 0.000 0.791 152 A CB 0.554 18.817 19.000 -1.228 0.000 1.172 152 A HN 0.990 nan 8.150 nan 0.000 0.481 153 D N 2.062 122.295 120.400 -0.279 0.000 4.072 153 D HA -0.252 4.388 4.640 -0.000 0.000 0.146 153 D C 1.234 177.500 176.300 -0.057 0.000 0.777 153 D CA 2.600 56.554 54.000 -0.078 0.000 1.099 153 D CB -1.130 39.706 40.800 0.060 0.000 0.497 153 D HN 1.079 nan 8.370 nan 0.000 0.483 154 G N -0.437 108.348 108.800 -0.026 0.000 3.518 154 G HA2 0.458 4.417 3.960 -0.000 0.000 0.273 154 G HA3 0.458 4.417 3.960 -0.000 0.000 0.273 154 G C -0.498 174.390 174.900 -0.020 0.000 1.199 154 G CA 0.604 45.691 45.100 -0.021 0.000 0.899 154 G HN 0.252 nan 8.290 nan 0.000 0.533 155 S N 0.375 116.052 115.700 -0.038 0.000 2.543 155 S HA 0.489 4.959 4.470 -0.000 0.000 0.271 155 S C -3.033 171.554 174.600 -0.021 0.000 1.148 155 S CA -0.809 57.378 58.200 -0.022 0.000 0.914 155 S CB 2.960 66.156 63.200 -0.006 0.000 1.096 155 S HN -0.009 nan 8.310 nan 0.000 0.471 156 P HA 0.096 nan 4.420 nan 0.000 0.263 156 P C -0.604 176.727 177.300 0.050 0.000 1.195 156 P CA -0.168 62.955 63.100 0.038 0.000 0.762 156 P CB 0.201 31.924 31.700 0.038 0.000 0.799 157 V N 5.775 125.747 119.914 0.097 0.000 2.470 157 V HA -0.027 4.093 4.120 -0.000 0.000 0.276 157 V C 1.811 177.958 176.094 0.089 0.000 1.040 157 V CA 0.276 62.640 62.300 0.106 0.000 1.008 157 V CB 0.093 32.028 31.823 0.186 0.000 0.990 157 V HN 0.557 nan 8.190 nan 0.000 0.477 158 K N 3.725 124.162 120.400 0.062 0.000 1.970 158 K HA 0.012 4.332 4.320 -0.000 0.000 0.225 158 K C 0.757 177.381 176.600 0.040 0.000 1.045 158 K CA 1.792 58.108 56.287 0.048 0.000 1.002 158 K CB -0.052 32.473 32.500 0.042 0.000 0.743 158 K HN 0.772 nan 8.250 nan 0.000 0.445 159 A N -1.633 121.201 122.820 0.024 0.000 2.437 159 A HA 0.587 4.907 4.320 -0.000 0.000 0.288 159 A C 0.395 177.963 177.584 -0.026 0.000 1.201 159 A CA -0.045 51.996 52.037 0.007 0.000 0.795 159 A CB 1.480 20.484 19.000 0.008 0.000 1.359 159 A HN 0.521 nan 8.150 nan 0.000 0.435 160 G N -1.811 106.966 108.800 -0.037 0.000 2.141 160 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.231 160 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.231 160 G C -0.025 174.807 174.900 -0.112 0.000 0.984 160 G CA 0.089 45.144 45.100 -0.075 0.000 0.660 160 G HN 1.488 nan 8.290 nan 0.000 0.525 161 V N 1.576 121.446 119.914 -0.073 0.000 2.385 161 V HA 0.473 4.593 4.120 -0.000 0.000 0.269 161 V C 0.130 176.245 176.094 0.036 0.000 1.043 161 V CA -0.654 61.614 62.300 -0.052 0.000 0.906 161 V CB 1.551 33.397 31.823 0.038 0.000 0.995 161 V HN 0.289 nan 8.190 nan 0.000 0.467 162 E N 3.035 123.281 120.200 0.078 0.000 2.133 162 E HA 0.449 4.798 4.350 -0.000 0.000 0.274 162 E C -0.567 176.161 176.600 0.212 0.000 0.930 162 E CA -0.284 56.190 56.400 0.124 0.000 0.770 162 E CB 2.093 31.847 29.700 0.090 0.000 1.104 162 E HN 0.610 nan 8.360 nan 0.000 0.403 163 T N 1.916 116.573 114.554 0.171 0.000 2.812 163 T HA 0.258 4.608 4.350 -0.000 0.000 0.282 163 T C 0.290 175.080 174.700 0.149 0.000 0.990 163 T CA -0.742 61.465 62.100 0.179 0.000 0.960 163 T CB 1.278 70.235 68.868 0.147 0.000 0.948 163 T HN 0.484 nan 8.240 nan 0.000 0.438 164 T N 1.159 115.814 114.554 0.169 0.000 2.860 164 T HA 0.368 4.718 4.350 -0.000 0.000 0.299 164 T C 0.130 174.904 174.700 0.123 0.000 1.045 164 T CA -0.690 61.496 62.100 0.143 0.000 1.071 164 T CB 0.552 69.517 68.868 0.161 0.000 0.985 164 T HN 0.420 nan 8.240 nan 0.000 0.537 165 K N 2.427 122.892 120.400 0.108 0.000 2.276 165 K HA 0.331 4.651 4.320 -0.000 0.000 0.283 165 K C -2.273 174.405 176.600 0.131 0.000 1.044 165 K CA -2.087 54.260 56.287 0.100 0.000 0.944 165 K CB 0.410 32.958 32.500 0.080 0.000 1.012 165 K HN 0.495 nan 8.250 nan 0.000 0.472 166 P HA -0.033 nan 4.420 nan 0.000 0.266 166 P C -1.061 176.387 177.300 0.247 0.000 1.195 166 P CA -0.139 63.085 63.100 0.207 0.000 0.768 166 P CB 1.027 32.826 31.700 0.165 0.000 0.838 167 S N 1.659 117.526 115.700 0.278 0.000 2.557 167 S HA 0.338 4.808 4.470 -0.000 0.000 0.291 167 S C -0.533 174.112 174.600 0.076 0.000 1.116 167 S CA -0.931 57.390 58.200 0.201 0.000 0.992 167 S CB 0.802 64.066 63.200 0.107 0.000 1.028 167 S HN 0.329 nan 8.310 nan 0.000 0.484 168 K N 3.076 123.412 120.400 -0.106 0.000 2.326 168 K HA 0.210 4.529 4.320 -0.000 0.000 0.275 168 K C 0.176 176.639 176.600 -0.228 0.000 1.018 168 K CA -0.090 55.919 56.287 -0.463 0.000 0.962 168 K CB 0.432 32.651 32.500 -0.467 0.000 0.953 168 K HN 0.694 nan 8.250 nan 0.000 0.475 169 Q N 0.602 120.257 119.800 -0.242 0.000 2.169 169 Q HA 0.094 4.433 4.340 -0.000 0.000 0.234 169 Q C 1.142 177.069 176.000 -0.123 0.000 0.980 169 Q CA -0.358 55.364 55.803 -0.135 0.000 0.941 169 Q CB 1.229 29.901 28.738 -0.109 0.000 1.199 169 Q HN 0.814 nan 8.270 nan 0.000 0.496 170 S N -0.546 115.107 115.700 -0.079 0.000 2.507 170 S HA -0.169 4.301 4.470 -0.000 0.000 0.235 170 S C 1.294 175.853 174.600 -0.068 0.000 0.988 170 S CA 1.343 59.505 58.200 -0.064 0.000 0.944 170 S CB -0.240 62.935 63.200 -0.041 0.000 0.762 170 S HN 0.674 nan 8.310 nan 0.000 0.526 171 N N 2.172 120.827 118.700 -0.076 0.000 2.192 171 N HA -0.157 4.583 4.740 -0.000 0.000 0.188 171 N C 0.464 175.919 175.510 -0.093 0.000 1.013 171 N CA 1.432 54.438 53.050 -0.074 0.000 0.863 171 N CB -0.369 38.069 38.487 -0.081 0.000 0.990 171 N HN 0.678 nan 8.380 nan 0.000 0.430 172 N N -2.231 116.391 118.700 -0.129 0.000 2.925 172 N HA -0.183 4.556 4.740 -0.000 0.000 0.244 172 N C -1.032 174.383 175.510 -0.159 0.000 1.000 172 N CA 0.509 53.465 53.050 -0.157 0.000 0.895 172 N CB -0.606 37.802 38.487 -0.132 0.000 1.119 172 N HN 0.317 nan 8.380 nan 0.000 0.569 173 K N -0.148 120.154 120.400 -0.163 0.000 2.211 173 K HA 0.524 4.844 4.320 -0.000 0.000 0.237 173 K C -0.730 175.662 176.600 -0.347 0.000 1.002 173 K CA -0.466 55.745 56.287 -0.126 0.000 0.885 173 K CB 0.953 33.430 32.500 -0.037 0.000 1.136 173 K HN -0.012 nan 8.250 nan 0.000 0.448 174 Y N -0.162 119.882 120.300 -0.427 0.000 2.488 174 Y HA 0.592 5.142 4.550 -0.000 0.000 0.325 174 Y C 0.011 175.486 175.900 -0.708 0.000 1.204 174 Y CA -0.619 57.082 58.100 -0.665 0.000 1.229 174 Y CB 1.920 39.745 38.460 -1.058 0.000 1.274 174 Y HN 0.586 nan 8.280 nan 0.000 0.493 175 A N 0.700 123.430 122.820 -0.151 0.000 2.515 175 A HA 0.951 5.271 4.320 -0.000 0.000 0.298 175 A C -1.596 176.149 177.584 0.269 0.000 1.059 175 A CA -0.246 51.860 52.037 0.116 0.000 0.698 175 A CB 1.367 20.416 19.000 0.083 0.000 1.289 175 A HN 1.037 nan 8.150 nan 0.000 0.404 176 A N 0.411 123.430 122.820 0.332 0.000 2.604 176 A HA 0.834 5.153 4.320 -0.000 0.000 0.295 176 A C -0.572 177.104 177.584 0.154 0.000 1.067 176 A CA -0.249 51.940 52.037 0.253 0.000 0.683 176 A CB 1.196 20.376 19.000 0.299 0.000 1.281 176 A HN 1.310 nan 8.150 nan 0.000 0.407 177 S N -0.042 115.734 115.700 0.126 0.000 2.566 177 S HA 0.880 5.350 4.470 -0.000 0.000 0.298 177 S C -0.426 174.208 174.600 0.057 0.000 1.083 177 S CA -0.520 57.706 58.200 0.043 0.000 0.978 177 S CB 1.737 64.996 63.200 0.097 0.000 1.073 177 S HN 1.238 nan 8.310 nan 0.000 0.491 178 S N 1.039 116.720 115.700 -0.033 0.000 2.575 178 S HA 0.659 5.128 4.470 -0.000 0.000 0.278 178 S C -2.151 172.504 174.600 0.092 0.000 1.139 178 S CA -0.505 57.789 58.200 0.155 0.000 0.954 178 S CB 0.464 63.856 63.200 0.320 0.000 1.054 178 S HN 0.561 nan 8.310 nan 0.000 0.483 179 Y N 3.264 123.668 120.300 0.174 0.000 2.341 179 Y HA 0.618 5.168 4.550 -0.000 0.000 0.338 179 Y C -0.330 175.407 175.900 -0.271 0.000 0.965 179 Y CA -0.874 57.220 58.100 -0.011 0.000 1.108 179 Y CB 1.672 40.115 38.460 -0.028 0.000 1.180 179 Y HN 0.561 nan 8.280 nan 0.000 0.458 180 L N 3.110 124.053 121.223 -0.467 0.000 2.287 180 L HA 0.611 4.951 4.340 -0.000 0.000 0.287 180 L C -0.588 176.034 176.870 -0.413 0.000 1.022 180 L CA -0.100 54.315 54.840 -0.710 0.000 0.814 180 L CB 1.246 42.370 42.059 -1.557 0.000 1.217 180 L HN 0.481 nan 8.230 nan 0.000 0.420 181 S N 5.832 121.369 115.700 -0.271 0.000 2.442 181 S HA 0.832 5.302 4.470 -0.000 0.000 0.297 181 S C -0.673 173.825 174.600 -0.169 0.000 1.131 181 S CA -0.482 57.603 58.200 -0.190 0.000 1.092 181 S CB 0.808 63.935 63.200 -0.123 0.000 0.998 181 S HN 0.502 nan 8.310 nan 0.000 0.478 182 L N 0.846 121.971 121.223 -0.163 0.000 2.322 182 L HA 0.765 5.105 4.340 -0.000 0.000 0.252 182 L C 0.303 177.142 176.870 -0.051 0.000 1.055 182 L CA -1.076 53.710 54.840 -0.089 0.000 0.849 182 L CB 0.359 42.376 42.059 -0.070 0.000 1.446 182 L HN 0.544 nan 8.230 nan 0.000 0.416 183 T N -3.307 111.253 114.554 0.011 0.000 2.909 183 T HA 0.490 4.840 4.350 -0.000 0.000 0.289 183 T C -1.954 172.801 174.700 0.092 0.000 1.005 183 T CA -1.683 60.438 62.100 0.035 0.000 1.084 183 T CB 1.296 70.195 68.868 0.051 0.000 0.975 183 T HN 0.558 nan 8.240 nan 0.000 0.509 184 P HA -0.093 nan 4.420 nan 0.000 0.220 184 P C 1.049 178.482 177.300 0.222 0.000 1.144 184 P CA 1.097 64.305 63.100 0.181 0.000 0.800 184 P CB 0.138 31.911 31.700 0.121 0.000 0.772 185 E N -0.254 120.035 120.200 0.149 0.000 2.051 185 E HA -0.133 4.217 4.350 -0.000 0.000 0.189 185 E C 2.220 178.917 176.600 0.161 0.000 0.979 185 E CA 0.647 57.123 56.400 0.127 0.000 0.803 185 E CB -0.398 29.349 29.700 0.078 0.000 0.761 185 E HN 0.345 nan 8.360 nan 0.000 0.451 186 Q N 0.559 120.476 119.800 0.194 0.000 2.045 186 Q HA -0.215 4.125 4.340 -0.000 0.000 0.206 186 Q C 1.950 178.224 176.000 0.456 0.000 0.991 186 Q CA 1.787 57.764 55.803 0.290 0.000 0.851 186 Q CB -0.388 28.502 28.738 0.255 0.000 0.911 186 Q HN 0.504 nan 8.270 nan 0.000 0.418 187 W N 1.582 122.978 121.300 0.159 0.000 2.302 187 W HA -0.281 4.379 4.660 -0.000 0.000 0.320 187 W C 1.189 177.864 176.519 0.259 0.000 1.241 187 W CA 1.450 58.878 57.345 0.138 0.000 1.264 187 W CB -0.038 29.413 29.460 -0.015 0.000 1.154 187 W HN 0.053 nan 8.180 nan 0.000 0.483 188 K N 0.270 120.730 120.400 0.100 0.000 2.459 188 K HA -0.060 4.260 4.320 -0.000 0.000 0.193 188 K C 1.931 178.489 176.600 -0.071 0.000 1.030 188 K CA 1.093 57.296 56.287 -0.140 0.000 1.026 188 K CB -0.067 32.410 32.500 -0.039 0.000 0.809 188 K HN 0.088 nan 8.250 nan 0.000 0.504 189 S N -0.188 115.523 115.700 0.017 0.000 2.575 189 S HA 0.053 4.522 4.470 -0.000 0.000 0.215 189 S C 0.437 174.849 174.600 -0.314 0.000 0.966 189 S CA -0.350 57.786 58.200 -0.106 0.000 0.911 189 S CB -0.115 63.028 63.200 -0.096 0.000 0.780 189 S HN 0.141 nan 8.310 nan 0.000 0.514 190 H N 1.239 120.288 119.070 -0.034 0.000 2.651 190 H HA 0.414 4.969 4.556 -0.000 0.000 0.353 190 H C 1.020 176.262 175.328 -0.143 0.000 1.178 190 H CA -0.572 55.411 56.048 -0.108 0.000 1.224 190 H CB 1.666 31.294 29.762 -0.224 0.000 1.702 190 H HN 0.283 nan 8.280 nan 0.000 0.550 191 R N 0.245 120.740 120.500 -0.008 0.000 2.127 191 R HA 0.071 4.411 4.340 -0.000 0.000 0.217 191 R C 0.506 176.779 176.300 -0.046 0.000 1.074 191 R CA 0.454 56.525 56.100 -0.049 0.000 0.991 191 R CB 0.335 30.605 30.300 -0.049 0.000 0.895 191 R HN 0.288 nan 8.270 nan 0.000 0.450 192 S N -0.708 114.968 115.700 -0.040 0.000 2.536 192 S HA 0.474 4.944 4.470 -0.000 0.000 0.271 192 S C -1.699 172.850 174.600 -0.085 0.000 1.134 192 S CA -0.922 57.277 58.200 -0.002 0.000 0.897 192 S CB 1.315 64.513 63.200 -0.003 0.000 1.094 192 S HN 0.201 nan 8.310 nan 0.000 0.473 193 Y N 1.444 121.827 120.300 0.139 0.000 2.409 193 Y HA 0.641 5.191 4.550 -0.000 0.000 0.343 193 Y C 0.316 176.323 175.900 0.179 0.000 0.973 193 Y CA -0.402 57.823 58.100 0.209 0.000 1.064 193 Y CB 2.625 41.316 38.460 0.385 0.000 1.207 193 Y HN 0.747 nan 8.280 nan 0.000 0.452 194 S N 1.676 117.536 115.700 0.268 0.000 2.513 194 S HA 0.405 4.874 4.470 -0.000 0.000 0.299 194 S C -1.305 173.241 174.600 -0.089 0.000 1.087 194 S CA -0.701 57.546 58.200 0.079 0.000 1.012 194 S CB 1.515 64.713 63.200 -0.003 0.000 1.044 194 S HN 0.749 nan 8.310 nan 0.000 0.485 195 c N 4.749 123.122 118.600 -0.379 0.000 2.251 195 c HA 0.594 5.164 4.570 -0.000 0.000 0.323 195 c C -0.320 173.499 174.090 -0.452 0.000 1.241 195 c CA -0.469 55.379 56.329 -0.801 0.000 1.601 195 c CB -0.925 40.954 42.510 -1.050 0.000 2.251 195 c HN 0.919 nan 8.230 nan 0.000 0.488 196 Q N 4.722 124.291 119.800 -0.385 0.000 2.333 196 Q HA 0.626 4.966 4.340 -0.000 0.000 0.268 196 Q C -0.939 174.923 176.000 -0.230 0.000 1.007 196 Q CA -0.651 55.005 55.803 -0.244 0.000 0.810 196 Q CB 1.769 30.416 28.738 -0.151 0.000 1.264 196 Q HN 0.638 nan 8.270 nan 0.000 0.452 197 V N 1.861 121.652 119.914 -0.206 0.000 2.357 197 V HA 0.545 4.665 4.120 -0.000 0.000 0.284 197 V C -0.968 175.045 176.094 -0.135 0.000 1.018 197 V CA 0.090 62.274 62.300 -0.194 0.000 0.841 197 V CB 1.471 33.142 31.823 -0.253 0.000 0.991 197 V HN 0.879 nan 8.190 nan 0.000 0.437 198 T N 7.110 121.600 114.554 -0.107 0.000 2.758 198 T HA 0.454 4.804 4.350 -0.000 0.000 0.285 198 T C -0.748 173.937 174.700 -0.024 0.000 0.981 198 T CA -0.022 62.042 62.100 -0.060 0.000 0.965 198 T CB 0.051 68.883 68.868 -0.059 0.000 0.927 198 T HN 0.896 nan 8.240 nan 0.000 0.448 199 H N 3.424 122.420 119.070 -0.123 0.000 3.108 199 H HA 0.138 4.694 4.556 -0.000 0.000 0.329 199 H C -0.465 174.828 175.328 -0.060 0.000 0.978 199 H CA -0.356 55.624 56.048 -0.113 0.000 1.413 199 H CB 0.685 30.354 29.762 -0.155 0.000 1.670 199 H HN 0.677 nan 8.280 nan 0.000 0.512 200 E N 3.675 123.647 120.200 -0.380 0.000 2.297 200 E HA -0.212 4.137 4.350 -0.000 0.000 0.228 200 E C 0.955 177.475 176.600 -0.132 0.000 1.213 200 E CA 1.167 57.390 56.400 -0.296 0.000 0.712 200 E CB -1.632 27.808 29.700 -0.433 0.000 1.202 200 E HN 1.165 nan 8.360 nan 0.000 0.376 201 G N -0.892 107.853 108.800 -0.091 0.000 2.205 201 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.261 201 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.261 201 G C 0.264 175.145 174.900 -0.032 0.000 0.980 201 G CA 0.459 45.528 45.100 -0.052 0.000 0.632 201 G HN 0.437 nan 8.290 nan 0.000 0.533 202 S N 0.852 116.540 115.700 -0.021 0.000 2.442 202 S HA 0.654 5.123 4.470 -0.000 0.000 0.297 202 S C -0.034 174.561 174.600 -0.009 0.000 1.131 202 S CA -0.096 58.104 58.200 -0.001 0.000 1.092 202 S CB 1.883 65.102 63.200 0.033 0.000 0.998 202 S HN 0.398 nan 8.310 nan 0.000 0.478 203 T N 2.925 117.465 114.554 -0.024 0.000 2.791 203 T HA 0.420 4.769 4.350 -0.000 0.000 0.288 203 T C -0.183 174.485 174.700 -0.053 0.000 0.999 203 T CA -0.507 61.566 62.100 -0.045 0.000 0.952 203 T CB 0.824 69.662 68.868 -0.049 0.000 0.938 203 T HN 0.344 nan 8.240 nan 0.000 0.444 204 V N 3.377 123.249 119.914 -0.071 0.000 2.481 204 V HA 0.516 4.635 4.120 -0.000 0.000 0.286 204 V C 0.248 176.276 176.094 -0.110 0.000 1.042 204 V CA -0.758 61.492 62.300 -0.083 0.000 0.928 204 V CB 1.554 33.322 31.823 -0.092 0.000 0.986 204 V HN 0.878 nan 8.190 nan 0.000 0.462 205 E N 3.768 123.908 120.200 -0.099 0.000 2.224 205 E HA 0.494 4.844 4.350 -0.000 0.000 0.265 205 E C -1.236 175.303 176.600 -0.103 0.000 0.878 205 E CA -0.870 55.463 56.400 -0.111 0.000 0.759 205 E CB 1.407 31.059 29.700 -0.081 0.000 1.164 205 E HN 0.476 nan 8.360 nan 0.000 0.414 206 K N 2.302 122.625 120.400 -0.129 0.000 2.259 206 K HA 0.504 4.824 4.320 -0.000 0.000 0.249 206 K C -1.041 175.521 176.600 -0.064 0.000 0.942 206 K CA -0.778 55.449 56.287 -0.101 0.000 0.816 206 K CB 2.158 34.581 32.500 -0.129 0.000 1.155 206 K HN 0.532 nan 8.250 nan 0.000 0.428 207 T N 0.942 115.485 114.554 -0.019 0.000 2.879 207 T HA 0.466 4.816 4.350 -0.000 0.000 0.290 207 T C -0.364 174.386 174.700 0.084 0.000 0.993 207 T CA -0.761 61.364 62.100 0.041 0.000 0.975 207 T CB 1.359 70.244 68.868 0.028 0.000 0.981 207 T HN 0.382 nan 8.240 nan 0.000 0.439 208 V N -0.084 119.936 119.914 0.177 0.000 2.960 208 V HA 1.084 5.204 4.120 -0.000 0.000 0.315 208 V C -0.592 175.667 176.094 0.276 0.000 1.087 208 V CA -1.341 61.099 62.300 0.233 0.000 0.982 208 V CB 1.555 33.564 31.823 0.310 0.000 1.039 208 V HN 1.142 nan 8.190 nan 0.000 0.437 209 A N 2.312 125.267 122.820 0.225 0.000 2.520 209 A HA 0.891 5.211 4.320 -0.000 0.000 0.298 209 A C -2.380 175.192 177.584 -0.019 0.000 1.051 209 A CA -1.495 50.572 52.037 0.051 0.000 0.690 209 A CB 1.730 20.742 19.000 0.020 0.000 1.281 209 A HN 0.639 nan 8.150 nan 0.000 0.402 210 P HA -0.093 nan 4.420 nan 0.000 0.229 210 P C 0.997 178.287 177.300 -0.018 0.000 1.150 210 P CA 1.585 64.487 63.100 -0.329 0.000 0.765 210 P CB -0.567 30.622 31.700 -0.853 0.000 0.783 211 T N -1.720 112.828 114.554 -0.009 0.000 3.782 211 T HA -0.089 4.260 4.350 -0.000 0.000 0.245 211 T C 0.126 174.869 174.700 0.071 0.000 0.743 211 T CA 0.059 62.176 62.100 0.028 0.000 2.875 211 T CB -1.540 67.341 68.868 0.022 0.000 1.081 211 T HN 0.172 nan 8.240 nan 0.000 0.426 212 E N 0.412 120.668 120.200 0.093 0.000 1.865 212 E HA 0.411 4.761 4.350 -0.000 0.000 0.269 212 E C 0.540 177.177 176.600 0.062 0.000 1.177 212 E CA -0.312 56.144 56.400 0.093 0.000 0.932 212 E CB -0.663 29.106 29.700 0.115 0.000 1.066 212 E HN 0.619 nan 8.360 nan 0.000 0.405 213 C N 2.001 121.332 119.300 0.051 0.000 4.683 213 C HA -0.151 4.309 4.460 -0.000 0.000 0.262 213 C C 0.756 175.762 174.990 0.027 0.000 1.190 213 C CA 0.293 59.334 59.018 0.037 0.000 1.864 213 C CB -2.686 25.075 27.740 0.035 0.000 1.491 213 C HN 0.646 nan 8.230 nan 0.000 0.695 214 S N 0.000 115.715 115.700 0.025 0.000 2.498 214 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 214 S CA 0.000 58.208 58.200 0.013 0.000 1.107 214 S CB 0.000 63.203 63.200 0.006 0.000 0.593 214 S HN 0.000 nan 8.310 nan 0.000 0.517