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 1jl4_1_B DATA FIRST_RESID 5 DATA SEQUENCE GSFVHQFQPF cYFTNGTQRI RLVIRYIYNR EEYVRFDSDV GEYRAVTELG DATA SEQUENCE RPDAEYWNKQ XXYLERTRAE LDTVcRHNYK TETPTSLRRL EQPSVVISLS DATA SEQUENCE RTEALNHHNT LVcSVTDFYP AKIKVRWFRN GQEETVGVSS TQLIRNGDWT DATA SEQUENCE FQVLVMLEMT PRRGEVYTcH VEHPSLTSPI TVEWRA 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 5 G C 0.000 174.642 174.900 -0.430 0.000 0.946 5 G CA 0.000 44.965 45.100 -0.225 0.000 0.502 6 S N -0.425 114.945 115.700 -0.549 0.000 2.759 6 S HA 0.888 5.358 4.470 -0.000 0.000 0.310 6 S C -1.234 172.730 174.600 -1.060 0.000 1.123 6 S CA -0.690 57.133 58.200 -0.630 0.000 0.959 6 S CB 1.917 64.984 63.200 -0.221 0.000 1.172 6 S HN 0.582 nan 8.310 nan 0.000 0.539 7 F N -0.604 119.360 119.950 0.023 0.000 2.581 7 F HA 0.656 5.183 4.527 -0.000 0.000 0.311 7 F C -0.766 175.039 175.800 0.008 0.000 1.113 7 F CA -0.967 57.035 58.000 0.004 0.000 0.935 7 F CB 2.121 41.205 39.000 0.140 0.000 1.232 7 F HN 0.400 nan 8.300 nan 0.000 0.445 8 V N 2.214 122.157 119.914 0.050 0.000 2.680 8 V HA 0.440 4.560 4.120 -0.000 0.000 0.309 8 V C -0.949 175.240 176.094 0.158 0.000 1.052 8 V CA -0.685 61.661 62.300 0.078 0.000 0.908 8 V CB 2.011 33.831 31.823 -0.005 0.000 1.001 8 V HN 0.834 nan 8.190 nan 0.000 0.431 9 H N 4.012 123.183 119.070 0.169 0.000 2.609 9 H HA 0.553 5.109 4.556 -0.000 0.000 0.344 9 H C -1.264 174.189 175.328 0.207 0.000 1.040 9 H CA -0.539 55.666 56.048 0.262 0.000 1.216 9 H CB 2.006 31.962 29.762 0.324 0.000 1.529 9 H HN 0.732 nan 8.280 nan 0.000 0.519 10 Q N 4.014 123.616 119.800 -0.330 0.000 2.353 10 Q HA 0.259 4.599 4.340 -0.000 0.000 0.268 10 Q C -1.459 174.383 176.000 -0.264 0.000 1.045 10 Q CA -1.006 54.686 55.803 -0.185 0.000 0.811 10 Q CB 2.899 31.589 28.738 -0.080 0.000 1.305 10 Q HN 0.414 nan 8.270 nan 0.000 0.447 11 F N 2.276 122.066 119.950 -0.267 0.000 2.496 11 F HA 0.322 4.849 4.527 -0.000 0.000 0.341 11 F C -1.126 174.512 175.800 -0.270 0.000 1.134 11 F CA -0.360 57.443 58.000 -0.329 0.000 0.968 11 F CB 1.283 40.130 39.000 -0.254 0.000 1.205 11 F HN 0.416 nan 8.300 nan 0.000 0.436 12 Q N 8.573 127.942 119.800 -0.719 0.000 2.401 12 Q HA 0.368 4.708 4.340 -0.000 0.000 0.260 12 Q C -2.622 172.811 176.000 -0.945 0.000 1.034 12 Q CA -2.085 53.278 55.803 -0.734 0.000 0.737 12 Q CB 2.177 30.718 28.738 -0.329 0.000 1.227 12 Q HN 0.389 nan 8.270 nan 0.000 0.488 13 P HA 0.357 nan 4.420 nan 0.000 0.286 13 P C -1.063 175.681 177.300 -0.926 0.000 1.261 13 P CA -0.404 62.229 63.100 -0.778 0.000 0.821 13 P CB 0.887 32.225 31.700 -0.604 0.000 1.013 14 F N 0.436 120.251 119.950 -0.225 0.000 2.585 14 F HA 0.251 4.778 4.527 -0.000 0.000 0.319 14 F C -0.277 175.292 175.800 -0.384 0.000 1.165 14 F CA -0.481 57.310 58.000 -0.349 0.000 0.949 14 F CB 1.238 40.001 39.000 -0.395 0.000 1.218 14 F HN 0.194 nan 8.300 nan 0.000 0.453 15 c N 3.630 122.049 118.600 -0.301 0.000 2.225 15 c HA 0.443 5.012 4.570 -0.000 0.000 0.323 15 c C -0.559 173.117 174.090 -0.690 0.000 1.164 15 c CA -0.994 55.061 56.329 -0.456 0.000 1.565 15 c CB -1.186 41.048 42.510 -0.459 0.000 2.124 15 c HN 0.581 nan 8.230 nan 0.000 0.461 16 Y N 2.722 122.810 120.300 -0.353 0.000 2.383 16 Y HA 0.479 5.029 4.550 -0.000 0.000 0.344 16 Y C 0.207 175.927 175.900 -0.301 0.000 0.986 16 Y CA -0.171 57.801 58.100 -0.212 0.000 1.175 16 Y CB 0.191 38.593 38.460 -0.096 0.000 1.152 16 Y HN 0.544 nan 8.280 nan 0.000 0.511 17 F N 1.284 121.338 119.950 0.172 0.000 2.443 17 F HA 0.610 5.137 4.527 -0.000 0.000 0.335 17 F C 0.170 176.012 175.800 0.071 0.000 1.104 17 F CA -0.770 57.272 58.000 0.069 0.000 1.013 17 F CB 1.800 40.819 39.000 0.033 0.000 1.136 17 F HN 0.213 nan 8.300 nan 0.000 0.470 18 T N 2.589 117.265 114.554 0.202 0.000 2.879 18 T HA 0.249 4.599 4.350 -0.000 0.000 0.290 18 T C -0.486 174.260 174.700 0.076 0.000 0.993 18 T CA -0.895 61.279 62.100 0.123 0.000 0.975 18 T CB 1.134 70.048 68.868 0.076 0.000 0.981 18 T HN 0.642 nan 8.240 nan 0.000 0.439 19 N N 2.209 120.949 118.700 0.067 0.000 2.708 19 N HA -0.199 4.541 4.740 -0.000 0.000 0.255 19 N C 0.781 176.302 175.510 0.018 0.000 1.046 19 N CA 1.933 55.008 53.050 0.042 0.000 0.715 19 N CB -1.279 37.224 38.487 0.027 0.000 0.895 19 N HN 1.467 nan 8.380 nan 0.000 0.545 20 G N 0.261 109.074 108.800 0.021 0.000 2.550 20 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.277 20 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.277 20 G C 0.720 175.421 174.900 -0.333 0.000 1.190 20 G CA 1.542 46.567 45.100 -0.125 0.000 0.971 20 G HN 1.402 nan 8.290 nan 0.000 0.559 21 T N -1.067 113.277 114.554 -0.349 0.000 3.278 21 T HA 0.355 4.705 4.350 -0.000 0.000 0.251 21 T C 1.680 176.353 174.700 -0.044 0.000 1.039 21 T CA 1.283 63.265 62.100 -0.197 0.000 0.935 21 T CB 0.781 69.536 68.868 -0.188 0.000 1.034 21 T HN 0.779 nan 8.240 nan 0.000 0.575 22 Q N 1.375 121.158 119.800 -0.028 0.000 2.167 22 Q HA -0.010 4.330 4.340 -0.000 0.000 0.202 22 Q C 0.971 176.978 176.000 0.011 0.000 0.970 22 Q CA 0.719 56.522 55.803 -0.001 0.000 0.855 22 Q CB 0.219 28.959 28.738 0.004 0.000 0.911 22 Q HN 0.536 nan 8.270 nan 0.000 0.438 23 R N 0.407 120.921 120.500 0.023 0.000 2.510 23 R HA 0.449 4.789 4.340 -0.000 0.000 0.294 23 R C -1.732 174.586 176.300 0.030 0.000 1.056 23 R CA -0.299 55.815 56.100 0.023 0.000 0.918 23 R CB 1.026 31.337 30.300 0.019 0.000 1.187 23 R HN 0.102 nan 8.270 nan 0.000 0.437 24 I N 3.917 124.490 120.570 0.004 0.000 2.465 24 I HA 0.476 4.646 4.170 -0.000 0.000 0.291 24 I C -0.330 175.757 176.117 -0.050 0.000 1.014 24 I CA -0.922 60.340 61.300 -0.065 0.000 1.093 24 I CB 2.112 40.076 38.000 -0.061 0.000 1.267 24 I HN 0.466 nan 8.210 nan 0.000 0.431 25 R N 5.609 126.079 120.500 -0.050 0.000 2.599 25 R HA 0.666 5.006 4.340 -0.000 0.000 0.295 25 R C -1.906 174.430 176.300 0.061 0.000 0.963 25 R CA -0.776 55.335 56.100 0.019 0.000 0.883 25 R CB 1.942 32.257 30.300 0.026 0.000 1.171 25 R HN 0.523 nan 8.270 nan 0.000 0.450 26 L N 5.222 126.502 121.223 0.096 0.000 2.319 26 L HA 0.472 4.812 4.340 -0.000 0.000 0.281 26 L C -1.625 175.378 176.870 0.223 0.000 1.005 26 L CA -0.489 54.441 54.840 0.151 0.000 0.828 26 L CB 1.889 44.059 42.059 0.185 0.000 1.227 26 L HN 0.395 nan 8.230 nan 0.000 0.415 27 V N 6.763 126.832 119.914 0.257 0.000 2.448 27 V HA 0.537 4.657 4.120 -0.000 0.000 0.295 27 V C -0.114 176.149 176.094 0.281 0.000 1.025 27 V CA -0.415 62.043 62.300 0.265 0.000 0.859 27 V CB 1.712 33.710 31.823 0.292 0.000 0.988 27 V HN 0.603 nan 8.190 nan 0.000 0.431 28 I N 5.316 126.046 120.570 0.268 0.000 2.410 28 I HA 0.555 4.725 4.170 -0.000 0.000 0.286 28 I C -0.159 176.088 176.117 0.216 0.000 1.009 28 I CA -0.602 60.795 61.300 0.162 0.000 1.111 28 I CB 1.775 39.925 38.000 0.250 0.000 1.262 28 I HN 0.478 nan 8.210 nan 0.000 0.443 29 R N 5.336 125.871 120.500 0.059 0.000 2.393 29 R HA 0.561 4.901 4.340 -0.000 0.000 0.310 29 R C -1.586 174.710 176.300 -0.007 0.000 0.968 29 R CA -0.800 55.365 56.100 0.108 0.000 0.867 29 R CB 1.805 32.178 30.300 0.122 0.000 1.124 29 R HN 0.406 nan 8.270 nan 0.000 0.450 30 Y N 2.703 123.006 120.300 0.006 0.000 2.328 30 Y HA 0.438 4.988 4.550 -0.000 0.000 0.337 30 Y C -0.177 175.538 175.900 -0.307 0.000 0.966 30 Y CA -0.640 57.384 58.100 -0.126 0.000 1.136 30 Y CB 1.296 39.578 38.460 -0.296 0.000 1.170 30 Y HN 0.377 nan 8.280 nan 0.000 0.470 31 I N 3.699 124.291 120.570 0.036 0.000 2.582 31 I HA 0.236 4.406 4.170 -0.000 0.000 0.292 31 I C -1.392 174.990 176.117 0.443 0.000 1.066 31 I CA -0.989 60.452 61.300 0.235 0.000 1.053 31 I CB 1.807 39.862 38.000 0.092 0.000 1.241 31 I HN 0.404 nan 8.210 nan 0.000 0.421 32 Y N 7.146 127.728 120.300 0.469 0.000 2.342 32 Y HA 0.411 4.961 4.550 -0.000 0.000 0.338 32 Y C 0.811 176.849 175.900 0.229 0.000 0.965 32 Y CA -0.363 57.955 58.100 0.364 0.000 1.159 32 Y CB 0.262 38.873 38.460 0.252 0.000 1.157 32 Y HN 0.751 nan 8.280 nan 0.000 0.486 33 N N 3.244 121.743 118.700 -0.336 0.000 2.869 33 N HA -0.350 4.390 4.740 -0.000 0.000 0.185 33 N C 0.292 175.762 175.510 -0.067 0.000 0.446 33 N CA 2.441 55.328 53.050 -0.271 0.000 1.773 33 N CB -0.677 37.588 38.487 -0.370 0.000 1.411 33 N HN 0.812 nan 8.380 nan 0.000 0.389 34 R N 1.408 121.900 120.500 -0.014 0.000 2.590 34 R HA 0.254 4.594 4.340 -0.000 0.000 0.410 34 R C -0.524 175.829 176.300 0.089 0.000 1.010 34 R CA -0.093 56.029 56.100 0.036 0.000 1.155 34 R CB 0.896 31.206 30.300 0.016 0.000 1.455 34 R HN 0.372 nan 8.270 nan 0.000 0.567 35 E N 1.975 122.267 120.200 0.153 0.000 2.129 35 E HA 0.083 4.433 4.350 -0.000 0.000 0.268 35 E C -1.050 175.722 176.600 0.286 0.000 0.900 35 E CA -0.324 56.200 56.400 0.206 0.000 0.755 35 E CB 1.253 31.098 29.700 0.241 0.000 1.117 35 E HN 0.056 nan 8.360 nan 0.000 0.410 36 E N 4.515 124.843 120.200 0.212 0.000 2.217 36 E HA -0.009 4.341 4.350 -0.000 0.000 0.279 36 E C -0.180 176.570 176.600 0.250 0.000 1.068 36 E CA -0.085 56.429 56.400 0.190 0.000 0.882 36 E CB 0.404 30.177 29.700 0.122 0.000 1.039 36 E HN 0.643 nan 8.360 nan 0.000 0.418 37 Y N 3.139 123.580 120.300 0.235 0.000 2.441 37 Y HA 0.326 4.876 4.550 -0.000 0.000 0.288 37 Y C 0.264 176.270 175.900 0.176 0.000 1.118 37 Y CA -0.287 57.925 58.100 0.187 0.000 1.215 37 Y CB 0.369 38.931 38.460 0.170 0.000 1.118 37 Y HN 0.187 nan 8.280 nan 0.000 0.547 38 V N 2.125 122.008 119.914 -0.051 0.000 2.808 38 V HA 0.593 4.713 4.120 -0.000 0.000 0.308 38 V C -1.380 174.873 176.094 0.265 0.000 1.099 38 V CA -1.062 61.307 62.300 0.115 0.000 0.920 38 V CB 2.082 33.945 31.823 0.066 0.000 1.014 38 V HN 0.410 nan 8.190 nan 0.000 0.425 39 R N 5.071 125.760 120.500 0.315 0.000 2.628 39 R HA 0.491 4.831 4.340 -0.000 0.000 0.288 39 R C -2.245 174.244 176.300 0.314 0.000 0.980 39 R CA -0.563 55.737 56.100 0.334 0.000 0.891 39 R CB 1.952 32.361 30.300 0.180 0.000 1.188 39 R HN 0.690 nan 8.270 nan 0.000 0.450 40 F N 3.871 123.906 119.950 0.141 0.000 2.404 40 F HA 0.353 4.880 4.527 -0.000 0.000 0.354 40 F C -0.953 174.809 175.800 -0.064 0.000 1.122 40 F CA -0.512 57.384 58.000 -0.173 0.000 1.080 40 F CB 1.271 39.929 39.000 -0.570 0.000 1.131 40 F HN 0.477 nan 8.300 nan 0.000 0.471 41 D N 3.499 123.401 120.400 -0.831 0.000 2.505 41 D HA 0.143 4.783 4.640 -0.000 0.000 0.250 41 D C 0.715 176.533 176.300 -0.803 0.000 1.164 41 D CA -0.125 53.547 54.000 -0.547 0.000 0.870 41 D CB 1.817 42.457 40.800 -0.266 0.000 1.160 41 D HN 0.543 nan 8.370 nan 0.000 0.549 42 S N 2.611 117.963 115.700 -0.580 0.000 2.440 42 S HA -0.202 4.268 4.470 -0.000 0.000 0.238 42 S C 1.202 175.682 174.600 -0.200 0.000 1.010 42 S CA 0.940 58.950 58.200 -0.316 0.000 0.972 42 S CB 0.012 63.240 63.200 0.047 0.000 0.774 42 S HN 0.397 nan 8.310 nan 0.000 0.501 43 D N 0.956 121.245 120.400 -0.184 0.000 2.224 43 D HA 0.041 4.681 4.640 -0.000 0.000 0.205 43 D C 1.873 178.092 176.300 -0.136 0.000 0.965 43 D CA 0.701 54.625 54.000 -0.127 0.000 0.852 43 D CB -0.108 40.623 40.800 -0.115 0.000 0.947 43 D HN 0.388 nan 8.370 nan 0.000 0.494 44 V N -1.025 118.769 119.914 -0.199 0.000 2.500 44 V HA 0.193 4.313 4.120 -0.000 0.000 0.243 44 V C 1.977 177.975 176.094 -0.160 0.000 1.039 44 V CA 1.310 63.510 62.300 -0.167 0.000 1.053 44 V CB 0.004 31.718 31.823 -0.181 0.000 0.695 44 V HN 0.382 nan 8.190 nan 0.000 0.463 45 G N 0.787 109.431 108.800 -0.261 0.000 2.213 45 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.226 45 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.226 45 G C 0.111 174.986 174.900 -0.042 0.000 0.992 45 G CA 0.280 45.301 45.100 -0.131 0.000 0.632 45 G HN 0.711 nan 8.290 nan 0.000 0.511 46 E N -1.092 119.029 120.200 -0.131 0.000 2.437 46 E HA 0.630 4.980 4.350 -0.000 0.000 0.280 46 E C -0.875 175.765 176.600 0.067 0.000 1.044 46 E CA -1.404 55.062 56.400 0.110 0.000 0.826 46 E CB 0.760 30.557 29.700 0.160 0.000 1.358 46 E HN 0.125 nan 8.360 nan 0.000 0.459 47 Y N 0.500 121.012 120.300 0.353 0.000 2.457 47 Y HA 0.316 4.866 4.550 -0.000 0.000 0.341 47 Y C 0.613 176.617 175.900 0.173 0.000 1.240 47 Y CA 0.180 58.481 58.100 0.336 0.000 1.437 47 Y CB 0.671 39.384 38.460 0.421 0.000 1.328 47 Y HN 0.201 nan 8.280 nan 0.000 0.588 48 R N 0.741 121.423 120.500 0.304 0.000 2.698 48 R HA 0.630 4.970 4.340 -0.000 0.000 0.275 48 R C -1.333 175.064 176.300 0.163 0.000 1.001 48 R CA -1.295 54.908 56.100 0.173 0.000 0.896 48 R CB 1.850 32.207 30.300 0.095 0.000 1.218 48 R HN 0.689 nan 8.270 nan 0.000 0.462 49 A N 1.779 124.667 122.820 0.113 0.000 2.309 49 A HA 0.396 4.716 4.320 -0.000 0.000 0.290 49 A C 0.970 178.616 177.584 0.103 0.000 1.206 49 A CA -0.496 51.604 52.037 0.105 0.000 0.850 49 A CB 0.532 19.573 19.000 0.069 0.000 1.118 49 A HN 0.449 nan 8.150 nan 0.000 0.523 50 V N 2.248 122.237 119.914 0.126 0.000 2.535 50 V HA 0.033 4.153 4.120 -0.000 0.000 0.246 50 V C 1.413 177.573 176.094 0.110 0.000 1.045 50 V CA 2.028 64.395 62.300 0.112 0.000 1.058 50 V CB -0.911 30.987 31.823 0.124 0.000 0.689 50 V HN 1.025 nan 8.190 nan 0.000 0.461 51 T N -4.355 110.282 114.554 0.137 0.000 2.838 51 T HA 0.358 4.707 4.350 -0.000 0.000 0.292 51 T C 0.583 175.341 174.700 0.097 0.000 1.113 51 T CA -0.594 61.575 62.100 0.115 0.000 1.008 51 T CB 2.078 71.028 68.868 0.137 0.000 1.259 51 T HN -0.041 nan 8.240 nan 0.000 0.520 52 E N 0.464 120.700 120.200 0.061 0.000 2.147 52 E HA -0.110 4.240 4.350 -0.000 0.000 0.199 52 E C 2.002 178.608 176.600 0.011 0.000 1.005 52 E CA 1.178 57.595 56.400 0.028 0.000 0.810 52 E CB -0.653 29.054 29.700 0.011 0.000 0.736 52 E HN 0.633 nan 8.360 nan 0.000 0.460 53 L N -0.094 121.140 121.223 0.018 0.000 2.261 53 L HA -0.110 4.230 4.340 -0.000 0.000 0.216 53 L C 2.208 179.064 176.870 -0.024 0.000 1.114 53 L CA 1.134 55.935 54.840 -0.066 0.000 0.777 53 L CB -0.495 41.478 42.059 -0.144 0.000 0.910 53 L HN 0.166 nan 8.230 nan 0.000 0.440 54 G N -0.776 108.100 108.800 0.127 0.000 2.838 54 G HA2 -0.062 3.897 3.960 -0.000 0.000 0.210 54 G HA3 -0.062 3.897 3.960 -0.000 0.000 0.210 54 G C 1.633 176.518 174.900 -0.026 0.000 1.153 54 G CA -0.243 44.951 45.100 0.157 0.000 0.778 54 G HN 0.246 nan 8.290 nan 0.000 0.539 55 R N 0.818 121.299 120.500 -0.032 0.000 2.096 55 R HA -0.106 4.234 4.340 -0.000 0.000 0.240 55 R C -0.275 175.951 176.300 -0.123 0.000 1.139 55 R CA 1.572 57.636 56.100 -0.060 0.000 0.952 55 R CB -1.259 29.018 30.300 -0.038 0.000 0.854 55 R HN 0.282 nan 8.270 nan 0.000 0.436 56 P HA -0.119 nan 4.420 nan 0.000 0.221 56 P C 0.199 177.312 177.300 -0.311 0.000 1.145 56 P CA 1.285 64.272 63.100 -0.189 0.000 0.795 56 P CB 0.072 31.664 31.700 -0.180 0.000 0.775 57 D N -1.328 118.785 120.400 -0.478 0.000 2.414 57 D HA 0.063 4.703 4.640 -0.000 0.000 0.237 57 D C 2.012 177.737 176.300 -0.958 0.000 0.975 57 D CA 0.859 54.197 54.000 -1.103 0.000 0.917 57 D CB -0.737 39.166 40.800 -1.496 0.000 1.061 57 D HN -0.041 nan 8.370 nan 0.000 0.480 58 A N 1.780 124.338 122.820 -0.436 0.000 1.859 58 A HA -0.297 4.023 4.320 -0.000 0.000 0.217 58 A C 2.145 179.714 177.584 -0.025 0.000 1.198 58 A CA 2.658 54.634 52.037 -0.101 0.000 0.629 58 A CB -0.922 18.097 19.000 0.032 0.000 0.830 58 A HN 0.291 nan 8.150 nan 0.000 0.446 59 E N -1.176 119.003 120.200 -0.035 0.000 2.055 59 E HA -0.314 4.035 4.350 -0.000 0.000 0.209 59 E C 1.908 178.568 176.600 0.100 0.000 1.036 59 E CA 2.359 58.777 56.400 0.031 0.000 0.849 59 E CB -0.793 28.909 29.700 0.003 0.000 0.767 59 E HN 0.623 nan 8.360 nan 0.000 0.461 60 Y N -0.170 120.070 120.300 -0.100 0.000 2.145 60 Y HA -0.169 4.381 4.550 -0.000 0.000 0.286 60 Y C 1.885 177.893 175.900 0.179 0.000 1.145 60 Y CA 1.852 59.947 58.100 -0.008 0.000 1.148 60 Y CB -0.671 37.755 38.460 -0.056 0.000 0.981 60 Y HN 0.226 nan 8.280 nan 0.000 0.507 61 W N 0.698 121.917 121.300 -0.136 0.000 2.374 61 W HA -0.158 4.502 4.660 -0.000 0.000 0.288 61 W C 2.009 178.502 176.519 -0.042 0.000 1.218 61 W CA 1.138 58.350 57.345 -0.221 0.000 1.245 61 W CB -1.434 27.672 29.460 -0.591 0.000 1.126 61 W HN 0.168 nan 8.180 nan 0.000 0.545 62 N N 0.287 119.156 118.700 0.282 0.000 2.381 62 N HA -0.116 4.624 4.740 -0.000 0.000 0.182 62 N C 1.521 177.120 175.510 0.148 0.000 1.025 62 N CA 1.120 54.339 53.050 0.281 0.000 0.888 62 N CB -0.261 38.379 38.487 0.256 0.000 0.965 62 N HN 0.298 nan 8.380 nan 0.000 0.438 63 K N -0.271 120.173 120.400 0.074 0.000 2.168 63 K HA 0.091 4.410 4.320 -0.000 0.000 0.201 63 K C 0.642 177.181 176.600 -0.102 0.000 1.049 63 K CA 0.491 56.788 56.287 0.016 0.000 0.974 63 K CB 0.266 32.801 32.500 0.058 0.000 0.792 63 K HN 0.108 nan 8.250 nan 0.000 0.463 68 L N 1.342 122.699 121.223 0.224 0.000 1.970 68 L HA -0.158 4.182 4.340 -0.000 0.000 0.212 68 L C 1.873 178.818 176.870 0.124 0.000 1.071 68 L CA 2.418 57.403 54.840 0.242 0.000 0.751 68 L CB -0.217 41.974 42.059 0.220 0.000 0.889 68 L HN 0.169 nan 8.230 nan 0.000 0.432 69 E N -0.769 119.480 120.200 0.082 0.000 2.106 69 E HA -0.159 4.191 4.350 -0.000 0.000 0.192 69 E C 2.353 178.968 176.600 0.024 0.000 0.984 69 E CA 0.858 57.288 56.400 0.050 0.000 0.806 69 E CB -0.281 29.440 29.700 0.036 0.000 0.750 69 E HN 0.295 nan 8.360 nan 0.000 0.458 70 R N 0.091 120.608 120.500 0.028 0.000 2.091 70 R HA -0.120 4.220 4.340 -0.000 0.000 0.238 70 R C 1.983 178.260 176.300 -0.040 0.000 1.136 70 R CA 1.847 57.956 56.100 0.015 0.000 0.959 70 R CB -0.436 29.901 30.300 0.062 0.000 0.856 70 R HN 0.236 nan 8.270 nan 0.000 0.437 71 T N 0.238 114.738 114.554 -0.089 0.000 2.737 71 T HA -0.062 4.288 4.350 -0.000 0.000 0.265 71 T C 1.854 176.352 174.700 -0.336 0.000 1.038 71 T CA 1.001 62.917 62.100 -0.307 0.000 1.144 71 T CB -0.125 68.385 68.868 -0.596 0.000 0.866 71 T HN 0.317 nan 8.240 nan 0.000 0.434 72 R N 1.036 121.424 120.500 -0.185 0.000 2.105 72 R HA -0.018 4.322 4.340 -0.000 0.000 0.239 72 R C 2.673 178.984 176.300 0.019 0.000 1.135 72 R CA 1.310 57.420 56.100 0.017 0.000 0.967 72 R CB -0.451 29.918 30.300 0.115 0.000 0.861 72 R HN 0.351 nan 8.270 nan 0.000 0.442 73 A N 0.982 123.801 122.820 -0.002 0.000 2.121 73 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 73 A C 1.643 179.232 177.584 0.008 0.000 1.154 73 A CA 1.072 53.116 52.037 0.011 0.000 0.679 73 A CB -0.232 18.772 19.000 0.006 0.000 0.795 73 A HN 0.337 nan 8.150 nan 0.000 0.458 74 E N -0.722 119.468 120.200 -0.017 0.000 2.338 74 E HA -0.100 4.250 4.350 -0.000 0.000 0.197 74 E C 1.707 178.325 176.600 0.031 0.000 1.007 74 E CA 0.496 56.894 56.400 -0.005 0.000 0.849 74 E CB -0.199 29.479 29.700 -0.037 0.000 0.774 74 E HN 0.662 nan 8.360 nan 0.000 0.506 75 L N 0.848 122.095 121.223 0.040 0.000 2.187 75 L HA -0.215 4.125 4.340 -0.000 0.000 0.213 75 L C 1.405 178.321 176.870 0.077 0.000 1.100 75 L CA 1.420 56.294 54.840 0.057 0.000 0.765 75 L CB 0.163 42.263 42.059 0.068 0.000 0.904 75 L HN 0.063 nan 8.230 nan 0.000 0.437 76 D N -2.061 118.383 120.400 0.074 0.000 2.615 76 D HA -0.045 4.595 4.640 -0.000 0.000 0.259 76 D C 2.082 178.449 176.300 0.112 0.000 0.999 76 D CA 1.506 55.562 54.000 0.093 0.000 0.938 76 D CB -0.013 40.829 40.800 0.070 0.000 1.121 76 D HN 0.389 nan 8.370 nan 0.000 0.487 77 T N -0.882 113.712 114.554 0.067 0.000 2.915 77 T HA -0.023 4.327 4.350 -0.000 0.000 0.269 77 T C 1.945 176.678 174.700 0.055 0.000 1.071 77 T CA 0.923 63.040 62.100 0.028 0.000 1.132 77 T CB -0.096 68.761 68.868 -0.018 0.000 0.878 77 T HN -0.067 nan 8.240 nan 0.000 0.479 78 V N -0.289 119.687 119.914 0.103 0.000 3.097 78 V HA 0.089 4.209 4.120 -0.000 0.000 0.223 78 V C 2.915 179.140 176.094 0.218 0.000 1.199 78 V CA 0.289 62.674 62.300 0.141 0.000 1.260 78 V CB -0.639 31.230 31.823 0.076 0.000 1.155 78 V HN 0.488 nan 8.190 nan 0.000 0.509 79 c N 0.754 119.464 118.600 0.183 0.000 2.359 79 c HA -0.222 4.348 4.570 -0.000 0.000 0.279 79 c C 2.866 177.237 174.090 0.468 0.000 1.191 79 c CA 2.094 58.588 56.329 0.276 0.000 1.764 79 c CB -1.106 41.439 42.510 0.058 0.000 2.026 79 c HN 0.543 nan 8.230 nan 0.000 0.442 80 R N -0.257 120.442 120.500 0.332 0.000 2.081 80 R HA -0.170 4.170 4.340 -0.000 0.000 0.235 80 R C 2.243 178.686 176.300 0.238 0.000 1.131 80 R CA 2.096 58.365 56.100 0.281 0.000 0.960 80 R CB -0.595 29.809 30.300 0.172 0.000 0.856 80 R HN 0.801 nan 8.270 nan 0.000 0.436 81 H N 0.581 119.740 119.070 0.149 0.000 2.319 81 H HA -0.068 4.487 4.556 -0.000 0.000 0.299 81 H C 1.716 177.116 175.328 0.120 0.000 1.092 81 H CA 2.351 58.466 56.048 0.112 0.000 1.302 81 H CB -0.071 29.739 29.762 0.080 0.000 1.373 81 H HN 0.227 nan 8.280 nan 0.000 0.497 82 N N -0.127 118.673 118.700 0.165 0.000 2.084 82 N HA -0.198 4.542 4.740 -0.000 0.000 0.190 82 N C 1.326 176.853 175.510 0.030 0.000 1.030 82 N CA 1.220 54.323 53.050 0.089 0.000 0.849 82 N CB -0.864 37.740 38.487 0.195 0.000 1.012 82 N HN 0.449 nan 8.380 nan 0.000 0.423 83 Y N 2.862 123.132 120.300 -0.051 0.000 2.797 83 Y HA -0.153 4.397 4.550 -0.000 0.000 0.307 83 Y C 1.060 176.848 175.900 -0.187 0.000 1.168 83 Y CA 0.534 58.491 58.100 -0.238 0.000 1.388 83 Y CB -0.244 37.909 38.460 -0.512 0.000 0.985 83 Y HN -0.116 nan 8.280 nan 0.000 0.545 84 K N -0.796 119.501 120.400 -0.172 0.000 2.576 84 K HA -0.336 3.983 4.320 -0.000 0.000 0.201 84 K C 1.668 178.165 176.600 -0.170 0.000 0.996 84 K CA 2.167 58.325 56.287 -0.215 0.000 0.891 84 K CB -1.546 30.710 32.500 -0.407 0.000 1.026 84 K HN 0.662 nan 8.250 nan 0.000 0.517 85 T N -3.501 110.958 114.554 -0.159 0.000 3.019 85 T HA 0.137 4.487 4.350 -0.000 0.000 0.247 85 T C 1.544 176.170 174.700 -0.123 0.000 0.992 85 T CA -0.331 61.703 62.100 -0.110 0.000 1.036 85 T CB 0.292 69.122 68.868 -0.063 0.000 1.063 85 T HN -0.074 nan 8.240 nan 0.000 0.476 86 E N 1.748 121.849 120.200 -0.166 0.000 2.107 86 E HA -0.022 4.327 4.350 -0.000 0.000 0.191 86 E C 2.299 178.744 176.600 -0.258 0.000 0.982 86 E CA 1.274 57.539 56.400 -0.225 0.000 0.809 86 E CB -0.905 28.565 29.700 -0.383 0.000 0.756 86 E HN 0.504 nan 8.360 nan 0.000 0.459 87 T N 2.038 116.427 114.554 -0.274 0.000 2.635 87 T HA -0.120 4.229 4.350 -0.000 0.000 0.267 87 T C -0.970 173.652 174.700 -0.130 0.000 1.040 87 T CA 2.016 63.993 62.100 -0.205 0.000 1.156 87 T CB -1.035 67.753 68.868 -0.132 0.000 0.863 87 T HN 0.204 nan 8.240 nan 0.000 0.430 88 P HA 0.103 nan 4.420 nan 0.000 0.245 88 P C 0.747 177.987 177.300 -0.101 0.000 1.212 88 P CA 0.902 63.948 63.100 -0.089 0.000 0.774 88 P CB -0.000 31.653 31.700 -0.078 0.000 0.999 89 T N -4.733 109.748 114.554 -0.121 0.000 3.349 89 T HA 0.130 4.480 4.350 -0.000 0.000 0.169 89 T C 1.950 176.565 174.700 -0.142 0.000 0.938 89 T CA 0.414 62.423 62.100 -0.152 0.000 1.017 89 T CB -0.826 67.934 68.868 -0.180 0.000 1.476 89 T HN -0.213 nan 8.240 nan 0.000 0.327 90 S N 2.038 117.672 115.700 -0.109 0.000 2.359 90 S HA -0.000 4.470 4.470 -0.000 0.000 0.223 90 S C 1.974 176.646 174.600 0.120 0.000 1.039 90 S CA 1.785 60.014 58.200 0.048 0.000 1.042 90 S CB -0.863 62.434 63.200 0.163 0.000 0.915 90 S HN 0.420 nan 8.310 nan 0.000 0.439 91 L N 0.251 121.473 121.223 -0.002 0.000 2.465 91 L HA 0.100 4.440 4.340 -0.000 0.000 0.224 91 L C 2.352 179.240 176.870 0.029 0.000 1.145 91 L CA 0.711 55.550 54.840 -0.001 0.000 0.834 91 L CB -0.230 41.747 42.059 -0.138 0.000 0.944 91 L HN 0.144 nan 8.230 nan 0.000 0.451 92 R N 0.097 120.605 120.500 0.014 0.000 2.334 92 R HA 0.092 4.432 4.340 -0.000 0.000 0.212 92 R C 1.001 177.330 176.300 0.048 0.000 0.897 92 R CA -0.245 55.864 56.100 0.015 0.000 1.056 92 R CB 0.384 30.670 30.300 -0.024 0.000 1.046 92 R HN 0.085 nan 8.270 nan 0.000 0.513 93 R N 1.296 121.844 120.500 0.082 0.000 2.449 93 R HA 0.130 4.470 4.340 -0.000 0.000 0.296 93 R C -1.122 175.335 176.300 0.260 0.000 1.047 93 R CA 0.328 56.486 56.100 0.097 0.000 1.018 93 R CB 0.299 30.575 30.300 -0.040 0.000 0.962 93 R HN 0.099 nan 8.270 nan 0.000 0.428 94 L N 4.570 125.912 121.223 0.199 0.000 2.441 94 L HA 0.375 4.715 4.340 -0.000 0.000 0.270 94 L C -0.878 176.131 176.870 0.232 0.000 0.973 94 L CA -0.676 54.316 54.840 0.254 0.000 0.842 94 L CB 2.084 44.242 42.059 0.165 0.000 1.239 94 L HN 0.606 nan 8.230 nan 0.000 0.406 95 E N 3.634 124.029 120.200 0.324 0.000 2.216 95 E HA 0.304 4.654 4.350 -0.000 0.000 0.260 95 E C -1.021 175.701 176.600 0.204 0.000 0.880 95 E CA -0.593 55.947 56.400 0.233 0.000 0.765 95 E CB 2.311 32.155 29.700 0.240 0.000 1.174 95 E HN 0.498 nan 8.360 nan 0.000 0.417 96 Q N 3.309 123.181 119.800 0.119 0.000 2.352 96 Q HA 0.215 4.555 4.340 -0.000 0.000 0.260 96 Q C -1.958 174.050 176.000 0.013 0.000 0.976 96 Q CA -1.442 54.386 55.803 0.042 0.000 0.881 96 Q CB 0.418 29.181 28.738 0.042 0.000 1.235 96 Q HN 0.202 nan 8.270 nan 0.000 0.419 97 P HA 0.069 nan 4.420 nan 0.000 0.278 97 P C -0.903 176.398 177.300 0.001 0.000 1.238 97 P CA -0.249 62.843 63.100 -0.014 0.000 0.794 97 P CB 1.207 32.759 31.700 -0.247 0.000 0.955 98 S N 0.881 116.612 115.700 0.052 0.000 2.541 98 S HA 0.462 4.932 4.470 -0.000 0.000 0.283 98 S C -0.156 174.459 174.600 0.024 0.000 1.196 98 S CA -0.515 57.705 58.200 0.033 0.000 1.062 98 S CB 0.662 63.891 63.200 0.049 0.000 1.009 98 S HN 0.228 nan 8.310 nan 0.000 0.502 99 V N 3.719 123.636 119.914 0.004 0.000 2.638 99 V HA 0.756 4.875 4.120 -0.000 0.000 0.306 99 V C -0.531 175.574 176.094 0.019 0.000 1.052 99 V CA -0.758 61.537 62.300 -0.007 0.000 0.885 99 V CB 1.518 33.308 31.823 -0.055 0.000 0.999 99 V HN 0.747 nan 8.190 nan 0.000 0.424 100 V N 2.840 122.777 119.914 0.038 0.000 2.932 100 V HA 0.722 4.841 4.120 -0.000 0.000 0.307 100 V C -1.001 175.150 176.094 0.095 0.000 1.147 100 V CA -0.630 61.711 62.300 0.069 0.000 0.951 100 V CB 2.000 33.865 31.823 0.070 0.000 1.031 100 V HN 0.685 nan 8.190 nan 0.000 0.426 101 I N 3.596 124.252 120.570 0.143 0.000 2.607 101 I HA 0.865 5.034 4.170 -0.000 0.000 0.305 101 I C 0.228 176.432 176.117 0.145 0.000 0.995 101 I CA -0.309 61.101 61.300 0.184 0.000 1.148 101 I CB 2.245 40.422 38.000 0.295 0.000 1.323 101 I HN 1.066 nan 8.210 nan 0.000 0.461 102 S N 4.874 120.612 115.700 0.064 0.000 2.570 102 S HA 0.658 5.128 4.470 -0.000 0.000 0.270 102 S C -1.296 173.243 174.600 -0.103 0.000 1.149 102 S CA -0.842 57.376 58.200 0.030 0.000 0.837 102 S CB 1.984 65.212 63.200 0.047 0.000 1.124 102 S HN 0.424 nan 8.310 nan 0.000 0.465 103 L N 1.942 123.102 121.223 -0.105 0.000 2.322 103 L HA 0.636 4.975 4.340 -0.000 0.000 0.279 103 L C 1.187 177.995 176.870 -0.103 0.000 1.036 103 L CA 0.193 54.912 54.840 -0.203 0.000 0.807 103 L CB 1.624 43.590 42.059 -0.154 0.000 1.226 103 L HN 0.939 nan 8.230 nan 0.000 0.433 104 S N 2.916 118.541 115.700 -0.125 0.000 2.335 104 S HA 0.117 4.587 4.470 -0.000 0.000 0.217 104 S C 0.559 175.132 174.600 -0.045 0.000 1.032 104 S CA 0.842 58.998 58.200 -0.073 0.000 0.985 104 S CB -0.100 63.050 63.200 -0.083 0.000 0.896 104 S HN 0.569 nan 8.310 nan 0.000 0.445 105 R N 1.972 122.443 120.500 -0.049 0.000 2.598 105 R HA 0.386 4.726 4.340 -0.000 0.000 0.279 105 R C -0.239 176.064 176.300 0.005 0.000 0.984 105 R CA -0.361 55.728 56.100 -0.019 0.000 0.999 105 R CB 0.416 30.706 30.300 -0.018 0.000 1.114 105 R HN 0.273 nan 8.270 nan 0.000 0.493 106 T N -0.979 113.589 114.554 0.024 0.000 2.908 106 T HA -0.032 4.317 4.350 -0.000 0.000 0.301 106 T C 0.420 175.162 174.700 0.070 0.000 1.019 106 T CA -0.459 61.670 62.100 0.048 0.000 1.152 106 T CB 0.609 69.503 68.868 0.043 0.000 0.966 106 T HN 0.573 nan 8.240 nan 0.000 0.540 107 E N 1.646 121.905 120.200 0.098 0.000 2.467 107 E HA 0.336 4.685 4.350 -0.000 0.000 0.264 107 E C -0.342 176.330 176.600 0.120 0.000 1.020 107 E CA -0.055 56.422 56.400 0.129 0.000 0.945 107 E CB 0.115 29.926 29.700 0.185 0.000 0.942 107 E HN 0.997 nan 8.360 nan 0.000 0.449 108 A N 5.332 128.229 122.820 0.128 0.000 2.483 108 A HA 0.211 4.531 4.320 -0.000 0.000 0.298 108 A C -0.725 176.861 177.584 0.004 0.000 1.052 108 A CA -0.724 51.379 52.037 0.109 0.000 0.978 108 A CB 0.234 19.416 19.000 0.303 0.000 1.506 108 A HN 0.578 nan 8.150 nan 0.000 0.388 109 L N 2.650 123.847 121.223 -0.044 0.000 2.573 109 L HA -0.045 4.295 4.340 -0.000 0.000 0.290 109 L C 0.758 177.500 176.870 -0.214 0.000 1.247 109 L CA 0.633 55.431 54.840 -0.069 0.000 0.876 109 L CB 0.064 42.094 42.059 -0.048 0.000 1.123 109 L HN 0.951 nan 8.230 nan 0.000 0.505 110 N N -0.129 118.503 118.700 -0.113 0.000 2.909 110 N HA -0.208 4.532 4.740 -0.000 0.000 0.242 110 N C -0.154 175.324 175.510 -0.052 0.000 0.975 110 N CA 1.088 54.069 53.050 -0.115 0.000 0.921 110 N CB -1.312 37.090 38.487 -0.141 0.000 1.112 110 N HN 0.726 nan 8.380 nan 0.000 0.581 111 H N -0.035 119.047 119.070 0.019 0.000 2.457 111 H HA 0.273 4.829 4.556 -0.000 0.000 0.335 111 H C 0.420 175.769 175.328 0.036 0.000 1.115 111 H CA -0.760 55.320 56.048 0.053 0.000 1.219 111 H CB 0.951 30.745 29.762 0.053 0.000 1.471 111 H HN 0.106 nan 8.280 nan 0.000 0.491 112 H N 2.373 121.501 119.070 0.097 0.000 3.016 112 H HA -0.058 4.498 4.556 -0.000 0.000 0.345 112 H C 0.227 175.538 175.328 -0.029 0.000 1.066 112 H CA 0.778 56.830 56.048 0.007 0.000 1.390 112 H CB 0.780 30.532 29.762 -0.016 0.000 1.344 112 H HN 0.625 nan 8.280 nan 0.000 0.605 113 N N -0.204 118.500 118.700 0.007 0.000 3.364 113 N HA 0.219 4.959 4.740 -0.000 0.000 0.294 113 N C -1.511 173.890 175.510 -0.181 0.000 1.562 113 N CA -0.380 52.617 53.050 -0.088 0.000 0.862 113 N CB 2.381 40.788 38.487 -0.132 0.000 1.691 113 N HN 0.482 nan 8.380 nan 0.000 0.572 114 T N 0.949 115.353 114.554 -0.249 0.000 2.971 114 T HA 0.506 4.856 4.350 -0.000 0.000 0.304 114 T C -0.696 173.761 174.700 -0.404 0.000 1.038 114 T CA -0.454 61.463 62.100 -0.304 0.000 1.007 114 T CB 1.228 69.983 68.868 -0.188 0.000 1.055 114 T HN 0.225 nan 8.240 nan 0.000 0.451 115 L N 2.748 123.634 121.223 -0.561 0.000 2.307 115 L HA 0.711 5.051 4.340 -0.000 0.000 0.282 115 L C -0.546 176.176 176.870 -0.246 0.000 1.051 115 L CA -1.010 53.486 54.840 -0.574 0.000 0.804 115 L CB 1.578 43.068 42.059 -0.949 0.000 1.197 115 L HN 0.344 nan 8.230 nan 0.000 0.431 116 V N 2.331 122.223 119.914 -0.038 0.000 2.378 116 V HA 0.188 4.308 4.120 -0.000 0.000 0.288 116 V C -0.338 175.907 176.094 0.251 0.000 1.016 116 V CA -0.602 61.768 62.300 0.118 0.000 0.840 116 V CB 1.666 33.514 31.823 0.042 0.000 0.994 116 V HN 0.845 nan 8.190 nan 0.000 0.431 117 c N 5.107 123.928 118.600 0.369 0.000 2.246 117 c HA 0.558 5.128 4.570 -0.000 0.000 0.329 117 c C 0.817 174.967 174.090 0.100 0.000 1.221 117 c CA -0.245 56.196 56.329 0.187 0.000 1.697 117 c CB -0.382 42.092 42.510 -0.060 0.000 2.312 117 c HN 0.874 nan 8.230 nan 0.000 0.509 118 S N 4.752 120.500 115.700 0.080 0.000 2.404 118 S HA 0.390 4.860 4.470 -0.000 0.000 0.309 118 S C -0.288 174.353 174.600 0.068 0.000 1.076 118 S CA -0.398 57.849 58.200 0.078 0.000 1.095 118 S CB 0.766 64.011 63.200 0.075 0.000 0.972 118 S HN 0.655 nan 8.310 nan 0.000 0.484 119 V N 4.669 124.637 119.914 0.092 0.000 2.328 119 V HA 0.585 4.705 4.120 -0.000 0.000 0.278 119 V C 0.516 176.782 176.094 0.287 0.000 1.021 119 V CA -0.559 61.804 62.300 0.105 0.000 0.838 119 V CB 0.830 32.653 31.823 -0.000 0.000 0.999 119 V HN 0.948 nan 8.190 nan 0.000 0.447 120 T N -0.247 114.462 114.554 0.260 0.000 2.887 120 T HA 0.567 4.917 4.350 -0.000 0.000 0.292 120 T C -0.270 174.566 174.700 0.227 0.000 1.087 120 T CA -0.506 61.737 62.100 0.238 0.000 1.009 120 T CB 1.891 70.826 68.868 0.111 0.000 1.203 120 T HN 0.479 nan 8.240 nan 0.000 0.518 121 D N -0.195 120.250 120.400 0.074 0.000 2.837 121 D HA -0.127 4.513 4.640 -0.000 0.000 0.230 121 D C -0.248 176.124 176.300 0.119 0.000 1.152 121 D CA 1.357 55.386 54.000 0.047 0.000 0.736 121 D CB -1.881 38.956 40.800 0.062 0.000 1.084 121 D HN 0.645 nan 8.370 nan 0.000 0.429 122 F N -1.242 118.761 119.950 0.089 0.000 2.483 122 F HA 0.743 5.270 4.527 -0.000 0.000 0.329 122 F C -0.418 175.600 175.800 0.364 0.000 1.064 122 F CA -1.398 56.645 58.000 0.072 0.000 0.986 122 F CB 1.299 40.154 39.000 -0.241 0.000 1.218 122 F HN -0.104 nan 8.300 nan 0.000 0.484 123 Y N 2.665 123.254 120.300 0.482 0.000 2.480 123 Y HA 0.461 5.011 4.550 -0.000 0.000 0.329 123 Y C -2.867 173.365 175.900 0.552 0.000 1.127 123 Y CA -2.255 56.163 58.100 0.530 0.000 1.037 123 Y CB 2.352 41.026 38.460 0.357 0.000 1.320 123 Y HN 0.535 nan 8.280 nan 0.000 0.446 124 P HA 0.198 nan 4.420 nan 0.000 0.297 124 P C -0.119 177.145 177.300 -0.059 0.000 1.303 124 P CA 0.465 63.258 63.100 -0.513 0.000 0.753 124 P CB 0.886 32.348 31.700 -0.396 0.000 1.281 125 A N -0.779 121.780 122.820 -0.435 0.000 2.015 125 A HA -0.101 4.219 4.320 -0.000 0.000 0.219 125 A C 1.360 178.857 177.584 -0.144 0.000 1.163 125 A CA 0.935 52.617 52.037 -0.592 0.000 0.646 125 A CB -0.940 17.460 19.000 -1.000 0.000 0.806 125 A HN 0.511 nan 8.150 nan 0.000 0.448 126 K N 0.237 120.557 120.400 -0.134 0.000 2.436 126 K HA 0.382 4.702 4.320 -0.000 0.000 0.282 126 K C -0.918 175.646 176.600 -0.060 0.000 1.044 126 K CA 0.327 56.550 56.287 -0.107 0.000 1.028 126 K CB -0.036 32.381 32.500 -0.138 0.000 0.919 126 K HN 0.421 nan 8.250 nan 0.000 0.474 127 I N 2.724 123.261 120.570 -0.055 0.000 2.984 127 I HA 0.268 4.438 4.170 -0.000 0.000 0.303 127 I C -1.838 174.229 176.117 -0.083 0.000 1.381 127 I CA -0.796 60.455 61.300 -0.081 0.000 0.988 127 I CB 1.965 39.793 38.000 -0.287 0.000 1.307 127 I HN 0.547 nan 8.210 nan 0.000 0.460 128 K N 4.821 125.174 120.400 -0.078 0.000 2.471 128 K HA 0.738 5.057 4.320 -0.000 0.000 0.252 128 K C -1.993 174.581 176.600 -0.044 0.000 0.938 128 K CA -0.582 55.682 56.287 -0.038 0.000 0.796 128 K CB 2.114 34.617 32.500 0.005 0.000 1.161 128 K HN 0.359 nan 8.250 nan 0.000 0.425 129 V N 4.613 124.498 119.914 -0.048 0.000 2.483 129 V HA 0.525 4.645 4.120 -0.000 0.000 0.297 129 V C -0.687 175.366 176.094 -0.069 0.000 1.027 129 V CA -0.873 61.380 62.300 -0.078 0.000 0.855 129 V CB 1.621 33.372 31.823 -0.120 0.000 0.995 129 V HN 0.756 nan 8.190 nan 0.000 0.424 130 R N 2.699 123.164 120.500 -0.058 0.000 2.750 130 R HA 0.582 4.922 4.340 -0.000 0.000 0.281 130 R C -1.718 174.456 176.300 -0.211 0.000 0.972 130 R CA -0.511 55.514 56.100 -0.125 0.000 0.912 130 R CB 2.433 32.653 30.300 -0.132 0.000 1.187 130 R HN 0.632 nan 8.270 nan 0.000 0.464 131 W N 1.894 123.076 121.300 -0.198 0.000 2.529 131 W HA 0.477 5.137 4.660 -0.000 0.000 0.321 131 W C -0.909 175.433 176.519 -0.295 0.000 1.047 131 W CA -0.328 56.969 57.345 -0.079 0.000 1.216 131 W CB 1.195 30.638 29.460 -0.029 0.000 1.357 131 W HN 0.346 nan 8.180 nan 0.000 0.489 132 F N 2.618 122.810 119.950 0.404 0.000 2.551 132 F HA 0.517 5.044 4.527 -0.000 0.000 0.316 132 F C 0.062 175.992 175.800 0.218 0.000 1.089 132 F CA -1.281 56.852 58.000 0.222 0.000 0.915 132 F CB 2.024 41.087 39.000 0.106 0.000 1.186 132 F HN 0.100 nan 8.300 nan 0.000 0.456 133 R N 2.792 123.428 120.500 0.227 0.000 2.422 133 R HA 0.329 4.669 4.340 -0.000 0.000 0.307 133 R C -0.728 175.534 176.300 -0.064 0.000 1.004 133 R CA -0.384 55.664 56.100 -0.087 0.000 0.882 133 R CB 0.329 30.543 30.300 -0.144 0.000 1.164 133 R HN 0.814 nan 8.270 nan 0.000 0.489 134 N N 3.111 121.755 118.700 -0.092 0.000 2.738 134 N HA -0.189 4.551 4.740 -0.000 0.000 0.249 134 N C 0.605 176.122 175.510 0.012 0.000 1.047 134 N CA 1.645 54.666 53.050 -0.048 0.000 0.707 134 N CB -1.121 37.324 38.487 -0.070 0.000 0.937 134 N HN 1.105 nan 8.380 nan 0.000 0.545 135 G N -1.261 107.571 108.800 0.053 0.000 2.212 135 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.266 135 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.266 135 G C -0.061 174.941 174.900 0.170 0.000 0.978 135 G CA 0.743 45.871 45.100 0.046 0.000 0.632 135 G HN 0.552 nan 8.290 nan 0.000 0.537 136 Q N 0.309 120.234 119.800 0.209 0.000 2.256 136 Q HA 0.495 4.835 4.340 -0.000 0.000 0.257 136 Q C -0.105 176.044 176.000 0.248 0.000 0.936 136 Q CA -0.537 55.389 55.803 0.205 0.000 0.903 136 Q CB 1.660 30.450 28.738 0.088 0.000 1.263 136 Q HN 0.470 nan 8.270 nan 0.000 0.440 137 E N 2.356 122.624 120.200 0.114 0.000 2.344 137 E HA -0.010 4.340 4.350 -0.000 0.000 0.270 137 E C -0.641 175.850 176.600 -0.182 0.000 1.021 137 E CA -0.169 56.013 56.400 -0.363 0.000 0.887 137 E CB 0.692 30.122 29.700 -0.450 0.000 0.997 137 E HN 0.319 nan 8.360 nan 0.000 0.429 138 E N 2.532 122.629 120.200 -0.173 0.000 2.301 138 E HA 0.104 4.454 4.350 -0.000 0.000 0.275 138 E C 0.268 176.837 176.600 -0.051 0.000 1.030 138 E CA 0.085 56.459 56.400 -0.044 0.000 0.852 138 E CB 1.904 31.628 29.700 0.039 0.000 1.060 138 E HN 0.789 nan 8.360 nan 0.000 0.401 139 T N -2.381 112.156 114.554 -0.029 0.000 3.409 139 T HA 0.018 4.368 4.350 -0.000 0.000 0.242 139 T C 1.745 176.439 174.700 -0.009 0.000 1.000 139 T CA 0.245 62.332 62.100 -0.023 0.000 1.180 139 T CB -0.589 68.262 68.868 -0.029 0.000 1.210 139 T HN 0.135 nan 8.240 nan 0.000 0.373 140 V N 2.357 122.265 119.914 -0.010 0.000 2.392 140 V HA 0.040 4.160 4.120 -0.000 0.000 0.249 140 V C 2.757 178.844 176.094 -0.012 0.000 1.059 140 V CA 2.155 64.450 62.300 -0.008 0.000 1.051 140 V CB -1.305 30.514 31.823 -0.006 0.000 0.658 140 V HN 0.776 nan 8.190 nan 0.000 0.455 141 G N -0.656 108.132 108.800 -0.021 0.000 3.088 141 G HA2 0.215 4.175 3.960 -0.000 0.000 0.212 141 G HA3 0.215 4.175 3.960 -0.000 0.000 0.212 141 G C 0.357 175.222 174.900 -0.058 0.000 1.173 141 G CA 0.043 45.118 45.100 -0.041 0.000 0.779 141 G HN 0.358 nan 8.290 nan 0.000 0.540 142 V N 1.631 121.535 119.914 -0.017 0.000 2.465 142 V HA 0.562 4.682 4.120 -0.000 0.000 0.279 142 V C 0.246 176.360 176.094 0.034 0.000 1.045 142 V CA -0.506 61.811 62.300 0.030 0.000 0.938 142 V CB 1.163 33.054 31.823 0.113 0.000 0.986 142 V HN 0.375 nan 8.190 nan 0.000 0.467 143 S N 3.118 118.844 115.700 0.044 0.000 2.632 143 S HA 0.882 5.352 4.470 -0.000 0.000 0.289 143 S C -0.619 174.021 174.600 0.067 0.000 1.115 143 S CA -0.703 57.520 58.200 0.037 0.000 0.889 143 S CB 2.160 65.367 63.200 0.012 0.000 1.116 143 S HN 0.767 nan 8.310 nan 0.000 0.486 144 S N 0.448 116.180 115.700 0.054 0.000 2.556 144 S HA 0.747 5.217 4.470 -0.000 0.000 0.271 144 S C -0.282 174.349 174.600 0.051 0.000 1.135 144 S CA -0.297 57.942 58.200 0.064 0.000 0.858 144 S CB 1.349 64.586 63.200 0.063 0.000 1.114 144 S HN 1.271 nan 8.310 nan 0.000 0.468 145 T N 1.170 115.759 114.554 0.059 0.000 2.810 145 T HA 0.541 4.891 4.350 -0.000 0.000 0.277 145 T C 0.095 174.827 174.700 0.053 0.000 0.973 145 T CA -0.624 61.507 62.100 0.052 0.000 0.949 145 T CB 0.324 69.226 68.868 0.058 0.000 1.075 145 T HN 0.567 nan 8.240 nan 0.000 0.537 146 Q N -0.301 119.528 119.800 0.048 0.000 2.407 146 Q HA 0.345 4.685 4.340 -0.000 0.000 0.214 146 Q C -0.259 175.783 176.000 0.070 0.000 1.043 146 Q CA -0.724 55.108 55.803 0.048 0.000 0.983 146 Q CB 0.575 29.337 28.738 0.039 0.000 1.211 146 Q HN 0.670 nan 8.270 nan 0.000 0.564 147 L N 1.363 122.628 121.223 0.070 0.000 2.418 147 L HA 0.204 4.544 4.340 -0.000 0.000 0.274 147 L C -0.585 176.370 176.870 0.142 0.000 1.135 147 L CA 0.584 55.486 54.840 0.103 0.000 0.870 147 L CB 0.034 42.106 42.059 0.021 0.000 1.154 147 L HN 0.397 nan 8.230 nan 0.000 0.462 148 I N 5.827 126.493 120.570 0.160 0.000 2.315 148 I HA 0.342 4.512 4.170 -0.000 0.000 0.291 148 I C 0.304 176.500 176.117 0.131 0.000 1.006 148 I CA -0.402 60.968 61.300 0.118 0.000 1.265 148 I CB 0.868 38.906 38.000 0.063 0.000 1.387 148 I HN 0.582 nan 8.210 nan 0.000 0.475 149 R N 5.782 126.322 120.500 0.067 0.000 2.196 149 R HA 0.222 4.562 4.340 -0.000 0.000 0.340 149 R C 0.474 176.656 176.300 -0.196 0.000 1.043 149 R CA -0.428 55.575 56.100 -0.161 0.000 0.883 149 R CB 0.502 30.739 30.300 -0.105 0.000 1.078 149 R HN 0.586 nan 8.270 nan 0.000 0.462 150 N N 2.975 121.514 118.700 -0.270 0.000 2.396 150 N HA -0.046 4.694 4.740 -0.000 0.000 0.180 150 N C 1.072 176.484 175.510 -0.164 0.000 1.028 150 N CA 1.192 54.138 53.050 -0.174 0.000 0.893 150 N CB 0.218 38.611 38.487 -0.158 0.000 0.967 150 N HN 0.928 nan 8.380 nan 0.000 0.440 151 G N 1.360 110.017 108.800 -0.238 0.000 2.176 151 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.253 151 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.253 151 G C 0.028 174.839 174.900 -0.149 0.000 0.979 151 G CA 0.548 45.528 45.100 -0.199 0.000 0.641 151 G HN 0.543 nan 8.290 nan 0.000 0.530 152 D N -1.714 118.612 120.400 -0.122 0.000 2.593 152 D HA 0.278 4.918 4.640 -0.000 0.000 0.241 152 D C 0.674 177.054 176.300 0.134 0.000 1.257 152 D CA -0.804 53.207 54.000 0.019 0.000 0.828 152 D CB -0.734 40.066 40.800 0.000 0.000 1.049 152 D HN 0.700 nan 8.370 nan 0.000 0.490 153 W N 0.516 121.680 121.300 -0.226 0.000 3.294 153 W HA -0.211 4.449 4.660 -0.000 0.000 0.333 153 W C -0.135 176.265 176.519 -0.199 0.000 1.285 153 W CA 0.785 57.970 57.345 -0.267 0.000 0.650 153 W CB -2.579 26.674 29.460 -0.345 0.000 2.374 153 W HN 0.322 nan 8.180 nan 0.000 1.248 154 T N -3.203 111.259 114.554 -0.153 0.000 2.894 154 T HA 0.814 5.163 4.350 -0.000 0.000 0.309 154 T C -0.595 173.778 174.700 -0.545 0.000 1.208 154 T CA -0.942 61.067 62.100 -0.152 0.000 1.016 154 T CB 2.254 71.081 68.868 -0.068 0.000 1.192 154 T HN -0.041 nan 8.240 nan 0.000 0.491 155 F N 0.597 120.269 119.950 -0.464 0.000 2.661 155 F HA 0.801 5.328 4.527 -0.000 0.000 0.347 155 F C 0.154 175.487 175.800 -0.778 0.000 1.086 155 F CA -0.784 56.833 58.000 -0.637 0.000 1.016 155 F CB 2.100 40.584 39.000 -0.860 0.000 1.368 155 F HN 0.940 nan 8.300 nan 0.000 0.505 156 Q N 0.010 119.694 119.800 -0.194 0.000 2.472 156 Q HA 0.753 5.093 4.340 -0.000 0.000 0.281 156 Q C -2.342 173.782 176.000 0.207 0.000 0.997 156 Q CA -1.016 54.817 55.803 0.049 0.000 0.828 156 Q CB 2.714 31.478 28.738 0.043 0.000 1.443 156 Q HN 0.606 nan 8.270 nan 0.000 0.390 157 V N 2.245 122.334 119.914 0.292 0.000 2.969 157 V HA 0.590 4.710 4.120 -0.000 0.000 0.304 157 V C -1.986 174.199 176.094 0.151 0.000 1.192 157 V CA -0.695 61.731 62.300 0.210 0.000 0.962 157 V CB 2.227 34.193 31.823 0.238 0.000 1.045 157 V HN 0.836 nan 8.190 nan 0.000 0.428 158 L N 6.320 127.611 121.223 0.114 0.000 2.325 158 L HA 0.705 5.044 4.340 -0.000 0.000 0.281 158 L C -0.901 176.038 176.870 0.114 0.000 1.004 158 L CA -0.890 54.013 54.840 0.105 0.000 0.823 158 L CB 1.840 43.951 42.059 0.086 0.000 1.236 158 L HN 0.405 nan 8.230 nan 0.000 0.415 159 V N 3.851 123.855 119.914 0.150 0.000 2.409 159 V HA 0.466 4.586 4.120 -0.000 0.000 0.291 159 V C 0.066 176.395 176.094 0.392 0.000 1.020 159 V CA -0.421 62.010 62.300 0.219 0.000 0.848 159 V CB 1.670 33.591 31.823 0.163 0.000 0.990 159 V HN 0.661 nan 8.190 nan 0.000 0.430 160 M N 5.222 124.969 119.600 0.245 0.000 2.537 160 M HA 0.671 5.151 4.480 -0.000 0.000 0.324 160 M C -0.888 175.339 176.300 -0.122 0.000 1.187 160 M CA -0.581 54.772 55.300 0.088 0.000 0.993 160 M CB 1.660 34.256 32.600 -0.007 0.000 1.666 160 M HN 0.538 nan 8.290 nan 0.000 0.461 161 L N 1.632 122.551 121.223 -0.507 0.000 2.406 161 L HA 0.473 4.813 4.340 -0.000 0.000 0.272 161 L C -0.674 175.907 176.870 -0.481 0.000 0.980 161 L CA -0.269 54.156 54.840 -0.691 0.000 0.831 161 L CB 1.557 42.734 42.059 -1.469 0.000 1.253 161 L HN 0.784 nan 8.230 nan 0.000 0.406 162 E N 5.413 125.443 120.200 -0.283 0.000 2.257 162 E HA 0.504 4.854 4.350 -0.000 0.000 0.278 162 E C -1.037 175.442 176.600 -0.201 0.000 1.049 162 E CA -0.333 55.954 56.400 -0.189 0.000 0.876 162 E CB 0.666 30.314 29.700 -0.087 0.000 1.035 162 E HN 0.689 nan 8.360 nan 0.000 0.419 163 M N 1.690 121.151 119.600 -0.232 0.000 2.924 163 M HA 0.441 4.921 4.480 -0.000 0.000 0.271 163 M C -1.234 174.939 176.300 -0.212 0.000 1.280 163 M CA -0.794 54.373 55.300 -0.220 0.000 0.813 163 M CB 1.829 34.202 32.600 -0.379 0.000 1.658 163 M HN 0.018 nan 8.290 nan 0.000 0.467 164 T N 1.940 116.406 114.554 -0.147 0.000 2.963 164 T HA 0.597 4.947 4.350 -0.000 0.000 0.328 164 T C -2.892 171.821 174.700 0.021 0.000 1.048 164 T CA -0.841 61.179 62.100 -0.133 0.000 1.033 164 T CB 1.174 69.906 68.868 -0.228 0.000 1.010 164 T HN 0.566 nan 8.240 nan 0.000 0.469 165 P HA 0.215 nan 4.420 nan 0.000 0.265 165 P C -0.432 176.969 177.300 0.169 0.000 1.222 165 P CA -0.246 62.994 63.100 0.234 0.000 0.767 165 P CB 0.759 32.660 31.700 0.335 0.000 0.801 166 R N 2.092 122.705 120.500 0.189 0.000 2.803 166 R HA 0.488 4.828 4.340 -0.000 0.000 0.276 166 R C 0.231 176.581 176.300 0.082 0.000 0.978 166 R CA -1.262 54.894 56.100 0.093 0.000 0.939 166 R CB 1.545 31.881 30.300 0.060 0.000 1.179 166 R HN 0.303 nan 8.270 nan 0.000 0.472 167 R N 0.165 120.685 120.500 0.034 0.000 2.623 167 R HA 0.105 4.445 4.340 -0.000 0.000 0.271 167 R C 0.886 177.191 176.300 0.008 0.000 1.043 167 R CA 1.897 58.003 56.100 0.011 0.000 1.083 167 R CB -0.053 30.244 30.300 -0.005 0.000 0.974 167 R HN 0.865 nan 8.270 nan 0.000 0.436 168 G N 2.110 110.906 108.800 -0.006 0.000 2.234 168 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.260 168 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.260 168 G C -0.184 174.711 174.900 -0.010 0.000 0.987 168 G CA 0.405 45.498 45.100 -0.012 0.000 0.625 168 G HN 0.612 nan 8.290 nan 0.000 0.532 169 E N -0.114 120.094 120.200 0.013 0.000 2.383 169 E HA 0.461 4.810 4.350 -0.000 0.000 0.264 169 E C -0.205 176.397 176.600 0.003 0.000 1.050 169 E CA -0.051 56.337 56.400 -0.021 0.000 0.896 169 E CB 1.671 31.375 29.700 0.007 0.000 0.982 169 E HN 0.177 nan 8.360 nan 0.000 0.424 170 V N 3.694 123.560 119.914 -0.081 0.000 2.443 170 V HA 0.224 4.344 4.120 -0.000 0.000 0.293 170 V C -1.234 174.851 176.094 -0.015 0.000 1.021 170 V CA -0.808 61.513 62.300 0.035 0.000 0.848 170 V CB 0.526 32.368 31.823 0.031 0.000 0.998 170 V HN 0.553 nan 8.190 nan 0.000 0.424 171 Y N 2.105 122.611 120.300 0.343 0.000 2.331 171 Y HA 0.645 5.195 4.550 -0.000 0.000 0.338 171 Y C 0.743 176.947 175.900 0.507 0.000 0.992 171 Y CA -0.405 57.960 58.100 0.441 0.000 1.121 171 Y CB 2.168 40.903 38.460 0.458 0.000 1.184 171 Y HN 0.588 nan 8.280 nan 0.000 0.469 172 T N 2.366 117.304 114.554 0.639 0.000 2.848 172 T HA 0.261 4.611 4.350 -0.000 0.000 0.285 172 T C -1.084 173.762 174.700 0.243 0.000 0.995 172 T CA -0.617 61.735 62.100 0.419 0.000 0.970 172 T CB 0.991 70.023 68.868 0.274 0.000 0.976 172 T HN 0.729 nan 8.240 nan 0.000 0.441 173 c N 4.301 122.808 118.600 -0.155 0.000 2.285 173 c HA 0.581 5.151 4.570 -0.000 0.000 0.335 173 c C -0.005 173.996 174.090 -0.149 0.000 1.267 173 c CA -0.409 55.538 56.329 -0.637 0.000 1.762 173 c CB -1.319 40.697 42.510 -0.823 0.000 2.365 173 c HN 1.079 nan 8.230 nan 0.000 0.527 174 H N 4.013 122.996 119.070 -0.146 0.000 2.638 174 H HA 0.659 5.214 4.556 -0.000 0.000 0.317 174 H C -1.066 174.223 175.328 -0.066 0.000 1.006 174 H CA -0.370 55.673 56.048 -0.008 0.000 1.222 174 H CB 1.060 30.979 29.762 0.260 0.000 1.419 174 H HN 0.535 nan 8.280 nan 0.000 0.489 175 V N 5.551 125.301 119.914 -0.273 0.000 2.417 175 V HA 0.278 4.398 4.120 -0.000 0.000 0.291 175 V C -0.275 175.673 176.094 -0.243 0.000 1.024 175 V CA -0.734 61.435 62.300 -0.218 0.000 0.861 175 V CB 1.561 33.255 31.823 -0.214 0.000 0.985 175 V HN 0.843 nan 8.190 nan 0.000 0.436 176 E N 3.776 123.900 120.200 -0.125 0.000 2.187 176 E HA 0.580 4.929 4.350 -0.000 0.000 0.268 176 E C -1.088 175.509 176.600 -0.005 0.000 0.896 176 E CA -0.600 55.760 56.400 -0.066 0.000 0.766 176 E CB 2.141 31.844 29.700 0.004 0.000 1.142 176 E HN 0.736 nan 8.360 nan 0.000 0.408 177 H N 2.807 121.806 119.070 -0.118 0.000 3.079 177 H HA 0.156 4.712 4.556 -0.000 0.000 0.356 177 H C -2.371 172.927 175.328 -0.050 0.000 1.221 177 H CA -1.913 54.070 56.048 -0.108 0.000 1.185 177 H CB 2.370 32.040 29.762 -0.153 0.000 1.882 177 H HN 0.212 nan 8.280 nan 0.000 0.543 178 P HA -0.163 nan 4.420 nan 0.000 0.218 178 P C 1.182 178.461 177.300 -0.036 0.000 1.146 178 P CA 1.907 64.884 63.100 -0.205 0.000 0.813 178 P CB 0.187 31.716 31.700 -0.285 0.000 0.778 179 S N -2.131 113.650 115.700 0.136 0.000 2.607 179 S HA 0.051 4.521 4.470 -0.000 0.000 0.224 179 S C 0.562 175.241 174.600 0.131 0.000 0.969 179 S CA 0.200 58.522 58.200 0.204 0.000 0.927 179 S CB -0.800 62.608 63.200 0.346 0.000 0.772 179 S HN 0.039 nan 8.310 nan 0.000 0.533 180 L N 2.034 123.319 121.223 0.103 0.000 2.333 180 L HA 0.404 4.744 4.340 -0.000 0.000 0.280 180 L C 1.496 178.375 176.870 0.016 0.000 1.004 180 L CA -0.554 54.314 54.840 0.046 0.000 0.820 180 L CB 1.864 43.940 42.059 0.028 0.000 1.247 180 L HN 0.183 nan 8.230 nan 0.000 0.416 181 T N -1.909 112.650 114.554 0.008 0.000 2.812 181 T HA 0.004 4.353 4.350 -0.000 0.000 0.264 181 T C 0.815 175.509 174.700 -0.009 0.000 1.042 181 T CA 0.468 62.568 62.100 0.000 0.000 1.140 181 T CB 0.047 68.915 68.868 0.001 0.000 0.870 181 T HN 0.434 nan 8.240 nan 0.000 0.445 182 S N 2.016 117.705 115.700 -0.018 0.000 2.566 182 S HA 0.618 5.088 4.470 -0.000 0.000 0.298 182 S C -2.766 171.795 174.600 -0.066 0.000 1.083 182 S CA -1.288 56.892 58.200 -0.033 0.000 0.978 182 S CB 1.758 64.941 63.200 -0.029 0.000 1.073 182 S HN 0.176 nan 8.310 nan 0.000 0.491 183 P HA 0.210 nan 4.420 nan 0.000 0.268 183 P C -0.910 176.263 177.300 -0.213 0.000 1.208 183 P CA -0.041 62.916 63.100 -0.239 0.000 0.777 183 P CB 0.336 31.761 31.700 -0.459 0.000 0.875 184 I N 1.786 122.221 120.570 -0.225 0.000 2.336 184 I HA 0.289 4.459 4.170 -0.000 0.000 0.292 184 I C 0.451 176.460 176.117 -0.181 0.000 0.991 184 I CA -0.158 61.050 61.300 -0.153 0.000 1.227 184 I CB 1.340 39.271 38.000 -0.114 0.000 1.366 184 I HN 0.379 nan 8.210 nan 0.000 0.466 185 T N 3.236 117.723 114.554 -0.111 0.000 2.893 185 T HA 0.762 5.112 4.350 -0.000 0.000 0.291 185 T C -0.731 173.959 174.700 -0.017 0.000 1.028 185 T CA -0.742 61.319 62.100 -0.064 0.000 0.995 185 T CB 2.067 70.922 68.868 -0.020 0.000 1.051 185 T HN 0.190 nan 8.240 nan 0.000 0.470 186 V N 2.057 121.976 119.914 0.010 0.000 2.638 186 V HA 0.500 4.620 4.120 -0.000 0.000 0.306 186 V C -0.425 175.751 176.094 0.136 0.000 1.052 186 V CA -0.850 61.485 62.300 0.058 0.000 0.885 186 V CB 1.887 33.740 31.823 0.049 0.000 0.999 186 V HN 1.012 nan 8.190 nan 0.000 0.424 187 E N 2.506 122.807 120.200 0.168 0.000 2.212 187 E HA 0.516 4.866 4.350 -0.000 0.000 0.270 187 E C -1.585 175.222 176.600 0.346 0.000 0.956 187 E CA -0.655 55.894 56.400 0.249 0.000 0.825 187 E CB 2.711 32.505 29.700 0.156 0.000 1.167 187 E HN 0.640 nan 8.360 nan 0.000 0.400 188 W N 1.954 123.395 121.300 0.235 0.000 3.042 188 W HA 0.378 5.038 4.660 -0.000 0.000 0.337 188 W C -1.227 175.434 176.519 0.237 0.000 1.086 188 W CA -0.472 57.002 57.345 0.214 0.000 1.236 188 W CB 1.142 30.744 29.460 0.237 0.000 1.381 188 W HN 0.369 nan 8.180 nan 0.000 0.472 189 R N 4.026 124.258 120.500 -0.447 0.000 2.637 189 R HA 0.792 5.132 4.340 -0.000 0.000 0.291 189 R C 0.238 175.951 176.300 -0.977 0.000 0.963 189 R CA -0.782 55.078 56.100 -0.399 0.000 0.901 189 R CB 1.875 32.044 30.300 -0.218 0.000 1.160 189 R HN 0.510 nan 8.270 nan 0.000 0.457 190 A N 0.000 122.477 122.820 -0.571 0.000 2.254 190 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 190 A CA 0.000 51.761 52.037 -0.460 0.000 0.836 190 A CB 0.000 19.023 19.000 0.039 0.000 0.831 190 A HN 0.000 nan 8.150 nan 0.000 0.486