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 1iak_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 0.000 174.643 174.900 -0.429 0.000 0.946 5 G CA 0.000 44.965 45.100 -0.225 0.000 0.502 6 S N -0.427 114.944 115.700 -0.549 0.000 2.759 6 S HA 0.888 5.358 4.470 0.000 0.000 0.310 6 S C -1.235 172.729 174.600 -1.060 0.000 1.123 6 S CA -0.691 57.132 58.200 -0.630 0.000 0.959 6 S CB 1.916 64.983 63.200 -0.221 0.000 1.172 6 S HN 0.583 nan 8.310 nan 0.000 0.539 7 F N -0.602 119.362 119.950 0.023 0.000 2.581 7 F HA 0.656 5.184 4.527 0.000 0.000 0.311 7 F C -0.767 175.038 175.800 0.008 0.000 1.113 7 F CA -0.968 57.035 58.000 0.004 0.000 0.935 7 F CB 2.119 41.203 39.000 0.140 0.000 1.232 7 F HN 0.400 nan 8.300 nan 0.000 0.445 8 V N 2.214 122.158 119.914 0.050 0.000 2.680 8 V HA 0.440 4.561 4.120 0.000 0.000 0.309 8 V C -0.950 175.240 176.094 0.159 0.000 1.052 8 V CA -0.685 61.662 62.300 0.078 0.000 0.908 8 V CB 2.013 33.833 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 0.552 5.108 4.556 0.000 0.000 0.344 9 H C -1.263 174.190 175.328 0.208 0.000 1.040 9 H CA -0.539 55.666 56.048 0.262 0.000 1.216 9 H CB 2.002 31.959 29.762 0.325 0.000 1.529 9 H HN 0.732 nan 8.280 nan 0.000 0.519 10 Q N 4.019 123.622 119.800 -0.329 0.000 2.353 10 Q HA 0.258 4.599 4.340 0.000 0.000 0.268 10 Q C -1.456 174.385 176.000 -0.264 0.000 1.045 10 Q CA -1.006 54.686 55.803 -0.185 0.000 0.811 10 Q CB 2.896 31.586 28.738 -0.080 0.000 1.305 10 Q HN 0.414 nan 8.270 nan 0.000 0.447 11 F N 2.284 122.073 119.950 -0.268 0.000 2.496 11 F HA 0.322 4.849 4.527 0.000 0.000 0.341 11 F C -1.124 174.514 175.800 -0.270 0.000 1.134 11 F CA -0.359 57.444 58.000 -0.329 0.000 0.968 11 F CB 1.278 40.125 39.000 -0.254 0.000 1.205 11 F HN 0.416 nan 8.300 nan 0.000 0.436 12 Q N 8.571 127.939 119.800 -0.720 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 -2.086 53.277 55.803 -0.734 0.000 0.737 12 Q CB 2.179 30.719 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 -1.064 175.680 177.300 -0.926 0.000 1.261 13 P CA -0.404 62.229 63.100 -0.778 0.000 0.821 13 P CB 0.885 32.223 31.700 -0.604 0.000 1.013 14 F N 0.442 120.256 119.950 -0.225 0.000 2.585 14 F HA 0.251 4.778 4.527 0.000 0.000 0.319 14 F C -0.276 175.294 175.800 -0.384 0.000 1.165 14 F CA -0.482 57.308 58.000 -0.349 0.000 0.949 14 F CB 1.237 40.000 39.000 -0.395 0.000 1.218 14 F HN 0.194 nan 8.300 nan 0.000 0.453 15 c N 3.628 122.047 118.600 -0.301 0.000 2.225 15 c HA 0.442 5.012 4.570 0.000 0.000 0.323 15 c C -0.556 173.119 174.090 -0.691 0.000 1.164 15 c CA -0.995 55.059 56.329 -0.457 0.000 1.565 15 c CB -1.190 41.044 42.510 -0.461 0.000 2.124 15 c HN 0.582 nan 8.230 nan 0.000 0.461 16 Y N 2.720 122.809 120.300 -0.352 0.000 2.383 16 Y HA 0.477 5.028 4.550 0.000 0.000 0.344 16 Y C 0.209 175.929 175.900 -0.300 0.000 0.986 16 Y CA -0.165 57.808 58.100 -0.212 0.000 1.175 16 Y CB 0.188 38.591 38.460 -0.096 0.000 1.152 16 Y HN 0.544 nan 8.280 nan 0.000 0.511 17 F N 1.281 121.336 119.950 0.175 0.000 2.443 17 F HA 0.610 5.137 4.527 0.000 0.000 0.335 17 F C 0.168 176.013 175.800 0.074 0.000 1.104 17 F CA -0.771 57.273 58.000 0.074 0.000 1.013 17 F CB 1.803 40.830 39.000 0.045 0.000 1.136 17 F HN 0.213 nan 8.300 nan 0.000 0.470 18 T N 2.589 117.266 114.554 0.204 0.000 2.879 18 T HA 0.249 4.599 4.350 0.000 0.000 0.290 18 T C -0.484 174.262 174.700 0.075 0.000 0.993 18 T CA -0.894 61.280 62.100 0.124 0.000 0.975 18 T CB 1.133 70.047 68.868 0.077 0.000 0.981 18 T HN 0.643 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 0.779 176.297 175.510 0.014 0.000 1.046 19 N CA 1.933 55.008 53.050 0.041 0.000 0.715 19 N CB -1.279 37.223 38.487 0.026 0.000 0.895 19 N HN 1.468 nan 8.380 nan 0.000 0.545 20 G N 0.249 109.058 108.800 0.015 0.000 2.550 20 G HA2 -0.376 3.584 3.960 0.000 0.000 0.277 20 G HA3 -0.376 3.584 3.960 0.000 0.000 0.277 20 G C 0.720 175.397 174.900 -0.371 0.000 1.190 20 G CA 1.537 46.543 45.100 -0.155 0.000 0.971 20 G HN 1.400 nan 8.290 nan 0.000 0.559 21 T N -1.068 113.257 114.554 -0.382 0.000 3.278 21 T HA 0.354 4.704 4.350 0.000 0.000 0.251 21 T C 1.681 176.352 174.700 -0.048 0.000 1.039 21 T CA 1.285 63.261 62.100 -0.206 0.000 0.935 21 T CB 0.779 69.532 68.868 -0.191 0.000 1.034 21 T HN 0.779 nan 8.240 nan 0.000 0.575 22 Q N 1.374 121.155 119.800 -0.033 0.000 2.167 22 Q HA -0.011 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 56.520 55.803 -0.003 0.000 0.855 22 Q CB 0.218 28.958 28.738 0.002 0.000 0.911 22 Q HN 0.536 nan 8.270 nan 0.000 0.438 23 R N 0.406 120.920 120.500 0.023 0.000 2.510 23 R HA 0.449 4.790 4.340 0.000 0.000 0.294 23 R C -1.733 174.586 176.300 0.032 0.000 1.056 23 R CA -0.299 55.815 56.100 0.023 0.000 0.918 23 R CB 1.026 31.338 30.300 0.019 0.000 1.187 23 R HN 0.102 nan 8.270 nan 0.000 0.437 24 I N 3.913 124.487 120.570 0.007 0.000 2.465 24 I HA 0.476 4.646 4.170 0.000 0.000 0.291 24 I C -0.333 175.755 176.117 -0.048 0.000 1.014 24 I CA -0.923 60.340 61.300 -0.061 0.000 1.093 24 I CB 2.115 40.082 38.000 -0.056 0.000 1.267 24 I HN 0.466 nan 8.210 nan 0.000 0.431 25 R N 5.608 126.079 120.500 -0.048 0.000 2.599 25 R HA 0.665 5.005 4.340 0.000 0.000 0.295 25 R C -1.908 174.429 176.300 0.062 0.000 0.963 25 R CA -0.775 55.337 56.100 0.020 0.000 0.883 25 R CB 1.940 32.256 30.300 0.027 0.000 1.171 25 R HN 0.523 nan 8.270 nan 0.000 0.450 26 L N 5.229 126.510 121.223 0.096 0.000 2.319 26 L HA 0.471 4.812 4.340 0.000 0.000 0.281 26 L C -1.623 175.381 176.870 0.223 0.000 1.005 26 L CA -0.489 54.442 54.840 0.151 0.000 0.828 26 L CB 1.888 44.058 42.059 0.185 0.000 1.227 26 L HN 0.395 nan 8.230 nan 0.000 0.415 27 V N 6.766 126.834 119.914 0.257 0.000 2.448 27 V HA 0.537 4.657 4.120 0.000 0.000 0.295 27 V C -0.112 176.151 176.094 0.281 0.000 1.025 27 V CA -0.416 62.043 62.300 0.264 0.000 0.859 27 V CB 1.707 33.705 31.823 0.292 0.000 0.988 27 V HN 0.603 nan 8.190 nan 0.000 0.431 28 I N 5.312 126.043 120.570 0.268 0.000 2.418 28 I HA 0.556 4.726 4.170 0.000 0.000 0.287 28 I C -0.161 176.086 176.117 0.217 0.000 1.008 28 I CA -0.603 60.794 61.300 0.162 0.000 1.104 28 I CB 1.782 39.932 38.000 0.251 0.000 1.264 28 I HN 0.478 nan 8.210 nan 0.000 0.438 29 R N 5.332 125.867 120.500 0.059 0.000 2.393 29 R HA 0.561 4.901 4.340 0.000 0.000 0.310 29 R C -1.587 174.709 176.300 -0.007 0.000 0.968 29 R CA -0.801 55.365 56.100 0.109 0.000 0.867 29 R CB 1.808 32.181 30.300 0.122 0.000 1.124 29 R HN 0.406 nan 8.270 nan 0.000 0.450 30 Y N 2.705 123.009 120.300 0.006 0.000 2.328 30 Y HA 0.438 4.988 4.550 0.000 0.000 0.337 30 Y C -0.174 175.542 175.900 -0.307 0.000 0.966 30 Y CA -0.638 57.387 58.100 -0.126 0.000 1.136 30 Y CB 1.293 39.576 38.460 -0.295 0.000 1.170 30 Y HN 0.377 nan 8.280 nan 0.000 0.470 31 I N 3.697 124.289 120.570 0.035 0.000 2.582 31 I HA 0.237 4.407 4.170 0.000 0.000 0.292 31 I C -1.392 174.990 176.117 0.442 0.000 1.066 31 I CA -0.990 60.451 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 7.141 127.723 120.300 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 -0.365 57.953 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 0.750 nan 8.280 nan 0.000 0.486 33 N N 3.243 121.741 118.700 -0.336 0.000 2.635 33 N HA -0.350 4.390 4.740 0.000 0.000 0.174 33 N C 0.295 175.765 175.510 -0.067 0.000 0.435 33 N CA 2.444 55.331 53.050 -0.272 0.000 1.657 33 N CB -0.677 37.588 38.487 -0.370 0.000 1.371 33 N HN 0.812 nan 8.380 nan 0.000 0.396 34 R N 1.407 121.899 120.500 -0.014 0.000 2.590 34 R HA 0.254 4.594 4.340 0.000 0.000 0.410 34 R C -0.521 175.832 176.300 0.089 0.000 1.010 34 R CA -0.093 56.029 56.100 0.036 0.000 1.155 34 R CB 0.897 31.207 30.300 0.016 0.000 1.455 34 R HN 0.372 nan 8.270 nan 0.000 0.567 35 E N 1.978 122.270 120.200 0.153 0.000 2.129 35 E HA 0.084 4.434 4.350 0.000 0.000 0.268 35 E C -1.050 175.722 176.600 0.287 0.000 0.900 35 E CA -0.323 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 4.513 124.841 120.200 0.213 0.000 2.217 36 E HA -0.008 4.342 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 -0.087 56.428 56.400 0.190 0.000 0.882 36 E CB 0.405 30.178 29.700 0.123 0.000 1.039 36 E HN 0.643 nan 8.360 nan 0.000 0.418 37 Y N 3.141 123.582 120.300 0.235 0.000 2.441 37 Y HA 0.326 4.876 4.550 0.000 0.000 0.288 37 Y C 0.265 176.271 175.900 0.177 0.000 1.118 37 Y CA -0.286 57.926 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 2.128 122.012 119.914 -0.051 0.000 2.808 38 V HA 0.593 4.713 4.120 0.000 0.000 0.308 38 V C -1.379 174.874 176.094 0.266 0.000 1.099 38 V CA -1.062 61.307 62.300 0.115 0.000 0.920 38 V CB 2.080 33.943 31.823 0.067 0.000 1.014 38 V HN 0.410 nan 8.190 nan 0.000 0.425 39 R N 5.078 125.767 120.500 0.315 0.000 2.628 39 R HA 0.492 4.832 4.340 0.000 0.000 0.288 39 R C -2.243 174.246 176.300 0.315 0.000 0.980 39 R CA -0.563 55.738 56.100 0.335 0.000 0.891 39 R CB 1.950 32.359 30.300 0.181 0.000 1.188 39 R HN 0.690 nan 8.270 nan 0.000 0.450 40 F N 3.874 123.908 119.950 0.141 0.000 2.404 40 F HA 0.353 4.881 4.527 0.000 0.000 0.354 40 F C -0.954 174.808 175.800 -0.064 0.000 1.122 40 F CA -0.512 57.385 58.000 -0.173 0.000 1.080 40 F CB 1.273 39.931 39.000 -0.570 0.000 1.131 40 F HN 0.477 nan 8.300 nan 0.000 0.471 41 D N 3.498 123.398 120.400 -0.833 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 -0.804 0.000 1.164 41 D CA -0.123 53.548 54.000 -0.548 0.000 0.870 41 D CB 1.818 42.459 40.800 -0.266 0.000 1.160 41 D HN 0.543 nan 8.370 nan 0.000 0.549 42 S N 2.612 117.964 115.700 -0.580 0.000 2.440 42 S HA -0.202 4.268 4.470 0.000 0.000 0.238 42 S C 1.203 175.683 174.600 -0.200 0.000 1.010 42 S CA 0.943 58.953 58.200 -0.316 0.000 0.972 42 S CB 0.011 63.239 63.200 0.047 0.000 0.774 42 S HN 0.397 nan 8.310 nan 0.000 0.501 43 D N 0.952 121.242 120.400 -0.184 0.000 2.224 43 D HA 0.042 4.682 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 0.699 54.623 54.000 -0.127 0.000 0.852 43 D CB -0.107 40.624 40.800 -0.115 0.000 0.947 43 D HN 0.388 nan 8.370 nan 0.000 0.494 44 V N -1.021 118.773 119.914 -0.200 0.000 2.500 44 V HA 0.193 4.313 4.120 0.000 0.000 0.243 44 V C 1.978 177.976 176.094 -0.160 0.000 1.039 44 V CA 1.312 63.511 62.300 -0.167 0.000 1.053 44 V CB -0.004 31.710 31.823 -0.181 0.000 0.695 44 V HN 0.381 nan 8.190 nan 0.000 0.463 45 G N 0.787 109.430 108.800 -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 0.110 174.984 174.900 -0.043 0.000 0.992 45 G CA 0.280 45.301 45.100 -0.131 0.000 0.632 45 G HN 0.712 nan 8.290 nan 0.000 0.511 46 E N -1.093 119.028 120.200 -0.132 0.000 2.437 46 E HA 0.629 4.979 4.350 0.000 0.000 0.280 46 E C -0.870 175.771 176.600 0.067 0.000 1.044 46 E CA -1.405 55.061 56.400 0.110 0.000 0.826 46 E CB 0.757 30.553 29.700 0.160 0.000 1.358 46 E HN 0.125 nan 8.360 nan 0.000 0.459 47 Y N 0.504 121.016 120.300 0.353 0.000 2.457 47 Y HA 0.314 4.864 4.550 0.000 0.000 0.341 47 Y C 0.615 176.620 175.900 0.174 0.000 1.240 47 Y CA 0.184 58.486 58.100 0.337 0.000 1.437 47 Y CB 0.666 39.380 38.460 0.422 0.000 1.328 47 Y HN 0.201 nan 8.280 nan 0.000 0.588 48 R N 0.738 121.421 120.500 0.305 0.000 2.698 48 R HA 0.629 4.969 4.340 0.000 0.000 0.275 48 R C -1.334 175.064 176.300 0.163 0.000 1.001 48 R CA -1.294 54.910 56.100 0.173 0.000 0.896 48 R CB 1.848 32.205 30.300 0.096 0.000 1.218 48 R HN 0.689 nan 8.270 nan 0.000 0.462 49 A N 1.775 124.662 122.820 0.113 0.000 2.309 49 A HA 0.396 4.716 4.320 0.000 0.000 0.290 49 A C 0.970 178.615 177.584 0.103 0.000 1.206 49 A CA -0.495 51.605 52.037 0.105 0.000 0.850 49 A CB 0.531 19.573 19.000 0.070 0.000 1.118 49 A HN 0.449 nan 8.150 nan 0.000 0.523 50 V N 2.245 122.235 119.914 0.126 0.000 2.535 50 V HA 0.034 4.155 4.120 0.000 0.000 0.246 50 V C 1.409 177.569 176.094 0.110 0.000 1.045 50 V CA 2.023 64.390 62.300 0.112 0.000 1.058 50 V CB -0.910 30.988 31.823 0.125 0.000 0.689 50 V HN 1.026 nan 8.190 nan 0.000 0.461 51 T N -4.358 110.279 114.554 0.137 0.000 2.838 51 T HA 0.357 4.708 4.350 0.000 0.000 0.292 51 T C 0.580 175.338 174.700 0.097 0.000 1.113 51 T CA -0.593 61.575 62.100 0.115 0.000 1.008 51 T CB 2.080 71.030 68.868 0.137 0.000 1.259 51 T HN -0.042 nan 8.240 nan 0.000 0.520 52 E N 0.465 120.702 120.200 0.061 0.000 2.147 52 E HA -0.110 4.240 4.350 0.000 0.000 0.199 52 E C 2.000 178.606 176.600 0.011 0.000 1.005 52 E CA 1.177 57.594 56.400 0.028 0.000 0.810 52 E CB -0.650 29.056 29.700 0.011 0.000 0.736 52 E HN 0.633 nan 8.360 nan 0.000 0.460 53 L N -0.097 121.137 121.223 0.018 0.000 2.349 53 L HA -0.109 4.231 4.340 0.000 0.000 0.220 53 L C 2.207 179.062 176.870 -0.024 0.000 1.130 53 L CA 1.131 55.931 54.840 -0.066 0.000 0.791 53 L CB -0.492 41.480 42.059 -0.144 0.000 0.918 53 L HN 0.166 nan 8.230 nan 0.000 0.444 54 G N -0.778 108.098 108.800 0.127 0.000 2.838 54 G HA2 -0.062 3.898 3.960 0.000 0.000 0.210 54 G HA3 -0.062 3.898 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 -0.244 44.950 45.100 0.157 0.000 0.778 54 G HN 0.245 nan 8.290 nan 0.000 0.539 55 R N 0.817 121.298 120.500 -0.032 0.000 2.096 55 R HA -0.106 4.234 4.340 0.000 0.000 0.240 55 R C -0.276 175.951 176.300 -0.123 0.000 1.139 55 R CA 1.573 57.637 56.100 -0.060 0.000 0.952 55 R CB -1.257 29.020 30.300 -0.038 0.000 0.854 55 R HN 0.281 nan 8.270 nan 0.000 0.436 56 P HA -0.119 nan 4.420 nan 0.000 0.221 56 P C 0.198 177.311 177.300 -0.311 0.000 1.145 56 P CA 1.283 64.270 63.100 -0.189 0.000 0.795 56 P CB 0.073 31.665 31.700 -0.180 0.000 0.775 57 D N -1.327 118.786 120.400 -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 0.860 54.197 54.000 -1.104 0.000 0.917 57 D CB -0.738 39.164 40.800 -1.496 0.000 1.061 57 D HN -0.041 nan 8.370 nan 0.000 0.480 58 A N 1.777 124.335 122.820 -0.436 0.000 1.859 58 A HA -0.297 4.023 4.320 0.000 0.000 0.217 58 A C 2.144 179.713 177.584 -0.025 0.000 1.198 58 A CA 2.655 54.631 52.037 -0.101 0.000 0.629 58 A CB -0.921 18.098 19.000 0.032 0.000 0.830 58 A HN 0.291 nan 8.150 nan 0.000 0.446 59 E N -1.172 119.007 120.200 -0.035 0.000 2.055 59 E HA -0.315 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 2.360 58.779 56.400 0.031 0.000 0.849 59 E CB -0.794 28.908 29.700 0.002 0.000 0.767 59 E HN 0.623 nan 8.360 nan 0.000 0.461 60 Y N -0.169 120.071 120.300 -0.100 0.000 2.145 60 Y HA -0.169 4.381 4.550 0.000 0.000 0.286 60 Y C 1.887 177.895 175.900 0.180 0.000 1.145 60 Y CA 1.855 59.951 58.100 -0.008 0.000 1.148 60 Y CB -0.672 37.754 38.460 -0.056 0.000 0.981 60 Y HN 0.226 nan 8.280 nan 0.000 0.507 61 W N 0.697 121.916 121.300 -0.136 0.000 2.374 61 W HA -0.159 4.501 4.660 0.000 0.000 0.288 61 W C 2.010 178.504 176.519 -0.042 0.000 1.218 61 W CA 1.142 58.355 57.345 -0.221 0.000 1.245 61 W CB -1.437 27.669 29.460 -0.590 0.000 1.126 61 W HN 0.168 nan 8.180 nan 0.000 0.545 62 N N 0.286 119.155 118.700 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 1.118 54.337 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 -0.269 120.176 120.400 0.074 0.000 2.168 63 K HA 0.090 4.410 4.320 0.000 0.000 0.201 63 K C 0.643 177.182 176.600 -0.102 0.000 1.049 63 K CA 0.493 56.790 56.287 0.016 0.000 0.974 63 K CB 0.264 32.799 32.500 0.058 0.000 0.792 63 K HN 0.108 nan 8.250 nan 0.000 0.463 68 L N 1.339 122.697 121.223 0.224 0.000 1.970 68 L HA -0.157 4.183 4.340 0.000 0.000 0.212 68 L C 1.873 178.817 176.870 0.124 0.000 1.071 68 L CA 2.418 57.403 54.840 0.242 0.000 0.751 68 L CB -0.216 41.976 42.059 0.220 0.000 0.889 68 L HN 0.169 nan 8.230 nan 0.000 0.432 69 E N -0.711 119.538 120.200 0.082 0.000 2.106 69 E HA -0.189 4.161 4.350 0.000 0.000 0.192 69 E C 2.348 178.963 176.600 0.024 0.000 0.984 69 E CA 1.130 57.560 56.400 0.051 0.000 0.806 69 E CB -0.313 29.408 29.700 0.036 0.000 0.750 69 E HN 0.377 nan 8.360 nan 0.000 0.458 70 R N 0.094 120.611 120.500 0.028 0.000 2.096 70 R HA -0.114 4.226 4.340 0.000 0.000 0.235 70 R C 1.759 178.036 176.300 -0.040 0.000 1.127 70 R CA 1.750 57.858 56.100 0.013 0.000 0.968 70 R CB -0.210 30.123 30.300 0.054 0.000 0.861 70 R HN 0.178 nan 8.270 nan 0.000 0.440 71 T N 0.334 114.835 114.554 -0.089 0.000 2.737 71 T HA -0.056 4.294 4.350 0.000 0.000 0.265 71 T C 1.784 176.283 174.700 -0.336 0.000 1.038 71 T CA 1.103 63.019 62.100 -0.307 0.000 1.144 71 T CB -0.138 68.372 68.868 -0.597 0.000 0.866 71 T HN 0.325 nan 8.240 nan 0.000 0.434 72 R N 1.036 121.425 120.500 -0.186 0.000 2.105 72 R HA -0.019 4.321 4.340 0.000 0.000 0.239 72 R C 2.671 178.982 176.300 0.019 0.000 1.135 72 R CA 1.315 57.425 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 0.977 123.796 122.820 -0.002 0.000 2.121 73 A HA -0.150 4.170 4.320 0.000 0.000 0.218 73 A C 1.641 179.229 177.584 0.008 0.000 1.154 73 A CA 1.065 53.109 52.037 0.011 0.000 0.679 73 A CB -0.230 18.774 19.000 0.007 0.000 0.795 73 A HN 0.337 nan 8.150 nan 0.000 0.458 74 E N -0.722 119.467 120.200 -0.018 0.000 2.338 74 E HA -0.099 4.251 4.350 0.000 0.000 0.197 74 E C 1.704 178.322 176.600 0.030 0.000 1.007 74 E CA 0.489 56.886 56.400 -0.005 0.000 0.849 74 E CB -0.198 29.480 29.700 -0.038 0.000 0.774 74 E HN 0.662 nan 8.360 nan 0.000 0.506 75 L N 0.845 122.092 121.223 0.040 0.000 2.187 75 L HA -0.214 4.126 4.340 0.000 0.000 0.213 75 L C 1.404 178.320 176.870 0.076 0.000 1.100 75 L CA 1.417 56.291 54.840 0.057 0.000 0.765 75 L CB 0.164 42.264 42.059 0.068 0.000 0.904 75 L HN 0.062 nan 8.230 nan 0.000 0.437 76 D N -2.054 118.390 120.400 0.073 0.000 2.615 76 D HA -0.045 4.595 4.640 0.000 0.000 0.259 76 D C 2.082 178.446 176.300 0.107 0.000 0.999 76 D CA 1.509 55.563 54.000 0.091 0.000 0.938 76 D CB -0.015 40.825 40.800 0.068 0.000 1.121 76 D HN 0.389 nan 8.370 nan 0.000 0.487 77 T N -0.880 113.711 114.554 0.063 0.000 2.915 77 T HA -0.023 4.327 4.350 0.000 0.000 0.269 77 T C 1.945 176.674 174.700 0.049 0.000 1.071 77 T CA 0.923 63.038 62.100 0.026 0.000 1.132 77 T CB -0.097 68.762 68.868 -0.015 0.000 0.878 77 T HN -0.067 nan 8.240 nan 0.000 0.479 78 V N -0.288 119.683 119.914 0.095 0.000 3.097 78 V HA 0.089 4.209 4.120 0.000 0.000 0.223 78 V C 2.915 179.135 176.094 0.210 0.000 1.199 78 V CA 0.289 62.668 62.300 0.131 0.000 1.260 78 V CB -0.639 31.227 31.823 0.072 0.000 1.155 78 V HN 0.488 nan 8.190 nan 0.000 0.509 79 c N 0.755 119.462 118.600 0.178 0.000 2.359 79 c HA -0.221 4.349 4.570 0.000 0.000 0.279 79 c C 2.867 177.236 174.090 0.466 0.000 1.191 79 c CA 2.096 58.589 56.329 0.273 0.000 1.764 79 c CB -1.103 41.441 42.510 0.057 0.000 2.026 79 c HN 0.544 nan 8.230 nan 0.000 0.442 80 R N -0.242 120.458 120.500 0.332 0.000 2.081 80 R HA -0.172 4.168 4.340 0.000 0.000 0.235 80 R C 2.253 178.699 176.300 0.244 0.000 1.131 80 R CA 2.123 58.393 56.100 0.284 0.000 0.960 80 R CB -0.618 29.787 30.300 0.175 0.000 0.856 80 R HN 0.799 nan 8.270 nan 0.000 0.436 81 H N 0.609 119.767 119.070 0.147 0.000 2.319 81 H HA -0.082 4.474 4.556 0.000 0.000 0.299 81 H C 1.722 177.120 175.328 0.117 0.000 1.092 81 H CA 2.388 58.502 56.048 0.110 0.000 1.302 81 H CB -0.085 29.725 29.762 0.080 0.000 1.373 81 H HN 0.235 nan 8.280 nan 0.000 0.497 82 N N -0.135 118.662 118.700 0.161 0.000 2.084 82 N HA -0.199 4.541 4.740 0.000 0.000 0.190 82 N C 1.301 176.822 175.510 0.019 0.000 1.030 82 N CA 1.220 54.320 53.050 0.084 0.000 0.849 82 N CB -0.868 37.735 38.487 0.193 0.000 1.012 82 N HN 0.452 nan 8.380 nan 0.000 0.423 83 Y N 2.870 123.127 120.300 -0.072 0.000 2.822 83 Y HA -0.144 4.406 4.550 0.000 0.000 0.318 83 Y C 1.009 176.794 175.900 -0.191 0.000 1.184 83 Y CA 0.498 58.445 58.100 -0.255 0.000 1.371 83 Y CB -0.290 37.852 38.460 -0.530 0.000 1.002 83 Y HN -0.117 nan 8.280 nan 0.000 0.529 84 K N -0.751 119.535 120.400 -0.190 0.000 2.589 84 K HA -0.325 3.995 4.320 0.000 0.000 0.199 84 K C 1.628 178.125 176.600 -0.170 0.000 1.000 84 K CA 2.063 58.216 56.287 -0.223 0.000 0.896 84 K CB -1.439 30.812 32.500 -0.414 0.000 0.989 84 K HN 0.673 nan 8.250 nan 0.000 0.521 85 T N -3.843 110.614 114.554 -0.162 0.000 3.028 85 T HA 0.139 4.490 4.350 0.000 0.000 0.250 85 T C 1.509 176.133 174.700 -0.127 0.000 0.979 85 T CA -0.398 61.634 62.100 -0.114 0.000 1.004 85 T CB 0.299 69.127 68.868 -0.067 0.000 1.120 85 T HN -0.093 nan 8.240 nan 0.000 0.482 86 E N 1.786 121.884 120.200 -0.170 0.000 2.107 86 E HA -0.019 4.331 4.350 0.000 0.000 0.191 86 E C 2.276 178.721 176.600 -0.258 0.000 0.982 86 E CA 1.294 57.557 56.400 -0.228 0.000 0.809 86 E CB -0.889 28.580 29.700 -0.386 0.000 0.756 86 E HN 0.507 nan 8.360 nan 0.000 0.459 87 T N 2.033 116.422 114.554 -0.274 0.000 2.635 87 T HA -0.120 4.230 4.350 0.000 0.000 0.267 87 T C -0.992 173.631 174.700 -0.129 0.000 1.040 87 T CA 2.015 63.993 62.100 -0.203 0.000 1.156 87 T CB -1.031 67.758 68.868 -0.131 0.000 0.863 87 T HN 0.202 nan 8.240 nan 0.000 0.430 88 P HA 0.100 nan 4.420 nan 0.000 0.245 88 P C 0.749 177.989 177.300 -0.100 0.000 1.212 88 P CA 0.908 63.955 63.100 -0.088 0.000 0.774 88 P CB -0.002 31.652 31.700 -0.078 0.000 0.999 89 T N -4.746 109.736 114.554 -0.120 0.000 3.349 89 T HA 0.131 4.481 4.350 0.000 0.000 0.169 89 T C 1.945 176.562 174.700 -0.138 0.000 0.938 89 T CA 0.412 62.421 62.100 -0.151 0.000 1.017 89 T CB -0.837 67.919 68.868 -0.186 0.000 1.476 89 T HN -0.216 nan 8.240 nan 0.000 0.327 90 S N 2.042 117.674 115.700 -0.113 0.000 2.368 90 S HA -0.014 4.456 4.470 0.000 0.000 0.226 90 S C 1.970 176.638 174.600 0.112 0.000 1.044 90 S CA 1.826 60.051 58.200 0.042 0.000 1.062 90 S CB -0.878 62.417 63.200 0.159 0.000 0.931 90 S HN 0.424 nan 8.310 nan 0.000 0.440 91 L N 0.231 121.444 121.223 -0.015 0.000 2.465 91 L HA 0.099 4.439 4.340 0.000 0.000 0.224 91 L C 2.353 179.235 176.870 0.020 0.000 1.145 91 L CA 0.710 55.540 54.840 -0.017 0.000 0.834 91 L CB -0.231 41.728 42.059 -0.168 0.000 0.944 91 L HN 0.144 nan 8.230 nan 0.000 0.451 92 R N 0.097 120.601 120.500 0.007 0.000 2.334 92 R HA 0.092 4.433 4.340 0.000 0.000 0.212 92 R C 1.002 177.329 176.300 0.044 0.000 0.897 92 R CA -0.245 55.862 56.100 0.011 0.000 1.056 92 R CB 0.385 30.668 30.300 -0.028 0.000 1.046 92 R HN 0.085 nan 8.270 nan 0.000 0.513 93 R N 1.298 121.845 120.500 0.078 0.000 2.449 93 R HA 0.129 4.469 4.340 0.000 0.000 0.296 93 R C -1.121 175.334 176.300 0.259 0.000 1.047 93 R CA 0.331 56.487 56.100 0.095 0.000 1.018 93 R CB 0.298 30.573 30.300 -0.042 0.000 0.962 93 R HN 0.099 nan 8.270 nan 0.000 0.428 94 L N 4.573 125.915 121.223 0.197 0.000 2.441 94 L HA 0.375 4.715 4.340 0.000 0.000 0.270 94 L C -0.875 176.134 176.870 0.231 0.000 0.973 94 L CA -0.677 54.315 54.840 0.253 0.000 0.842 94 L CB 2.082 44.240 42.059 0.164 0.000 1.239 94 L HN 0.605 nan 8.230 nan 0.000 0.406 95 E N 3.632 124.026 120.200 0.323 0.000 2.216 95 E HA 0.304 4.655 4.350 0.000 0.000 0.260 95 E C -1.019 175.703 176.600 0.203 0.000 0.880 95 E CA -0.593 55.946 56.400 0.232 0.000 0.765 95 E CB 2.309 32.153 29.700 0.240 0.000 1.174 95 E HN 0.498 nan 8.360 nan 0.000 0.417 96 Q N 3.311 123.182 119.800 0.119 0.000 2.352 96 Q HA 0.214 4.555 4.340 0.000 0.000 0.260 96 Q C -1.957 174.050 176.000 0.012 0.000 0.976 96 Q CA -1.441 54.387 55.803 0.041 0.000 0.881 96 Q CB 0.417 29.180 28.738 0.041 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 -0.250 62.842 63.100 -0.014 0.000 0.794 97 P CB 1.208 32.761 31.700 -0.247 0.000 0.955 98 S N 0.883 116.614 115.700 0.052 0.000 2.541 98 S HA 0.463 4.933 4.470 0.000 0.000 0.283 98 S C -0.158 174.456 174.600 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 63.892 63.200 0.048 0.000 1.009 98 S HN 0.228 nan 8.310 nan 0.000 0.502 99 V N 3.722 123.639 119.914 0.004 0.000 2.638 99 V HA 0.755 4.875 4.120 0.000 0.000 0.306 99 V C -0.532 175.573 176.094 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 2.843 122.780 119.914 0.038 0.000 2.932 100 V HA 0.722 4.842 4.120 0.000 0.000 0.307 100 V C -0.999 175.152 176.094 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 33.864 31.823 0.070 0.000 1.031 100 V HN 0.685 nan 8.190 nan 0.000 0.426 101 I N 3.594 124.250 120.570 0.143 0.000 2.607 101 I HA 0.865 5.035 4.170 0.000 0.000 0.305 101 I C 0.227 176.430 176.117 0.144 0.000 0.995 101 I CA -0.310 61.100 61.300 0.183 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 4.864 120.602 115.700 0.064 0.000 2.570 102 S HA 0.656 5.126 4.470 0.000 0.000 0.270 102 S C -1.295 173.243 174.600 -0.103 0.000 1.149 102 S CA -0.842 57.376 58.200 0.030 0.000 0.837 102 S CB 1.979 65.207 63.200 0.047 0.000 1.124 102 S HN 0.424 nan 8.310 nan 0.000 0.465 103 L N 1.946 123.106 121.223 -0.105 0.000 2.322 103 L HA 0.635 4.975 4.340 0.000 0.000 0.279 103 L C 1.189 177.997 176.870 -0.104 0.000 1.036 103 L CA 0.197 54.915 54.840 -0.203 0.000 0.807 103 L CB 1.619 43.586 42.059 -0.154 0.000 1.226 103 L HN 0.940 nan 8.230 nan 0.000 0.433 104 S N 2.911 118.536 115.700 -0.125 0.000 2.335 104 S HA 0.118 4.588 4.470 0.000 0.000 0.217 104 S C 0.558 175.132 174.600 -0.045 0.000 1.032 104 S CA 0.840 58.996 58.200 -0.073 0.000 0.985 104 S CB -0.099 63.051 63.200 -0.083 0.000 0.896 104 S HN 0.569 nan 8.310 nan 0.000 0.445 105 R N 1.973 122.443 120.500 -0.049 0.000 2.598 105 R HA 0.385 4.726 4.340 0.000 0.000 0.279 105 R C -0.241 176.062 176.300 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 -0.977 113.591 114.554 0.023 0.000 2.871 106 T HA -0.033 4.318 4.350 0.000 0.000 0.296 106 T C 0.419 175.161 174.700 0.070 0.000 0.998 106 T CA -0.457 61.672 62.100 0.048 0.000 1.162 106 T CB 0.605 69.499 68.868 0.043 0.000 0.947 106 T HN 0.573 nan 8.240 nan 0.000 0.536 107 E N 1.652 121.911 120.200 0.098 0.000 2.467 107 E HA 0.336 4.686 4.350 0.000 0.000 0.264 107 E C -0.341 176.331 176.600 0.120 0.000 1.020 107 E CA -0.057 56.420 56.400 0.129 0.000 0.945 107 E CB 0.116 29.927 29.700 0.185 0.000 0.942 107 E HN 0.996 nan 8.360 nan 0.000 0.449 108 A N 5.336 128.234 122.820 0.128 0.000 2.483 108 A HA 0.211 4.531 4.320 0.000 0.000 0.298 108 A C -0.723 176.864 177.584 0.005 0.000 1.052 108 A CA -0.724 51.379 52.037 0.110 0.000 0.978 108 A CB 0.233 19.415 19.000 0.303 0.000 1.506 108 A HN 0.578 nan 8.150 nan 0.000 0.388 109 L N 2.648 123.845 121.223 -0.044 0.000 2.573 109 L HA -0.048 4.292 4.340 0.000 0.000 0.290 109 L C 0.758 177.499 176.870 -0.215 0.000 1.247 109 L CA 0.638 55.436 54.840 -0.070 0.000 0.876 109 L CB 0.061 42.092 42.059 -0.048 0.000 1.123 109 L HN 0.951 nan 8.230 nan 0.000 0.505 110 N N -0.128 118.504 118.700 -0.114 0.000 2.909 110 N HA -0.208 4.532 4.740 0.000 0.000 0.242 110 N C -0.154 175.325 175.510 -0.053 0.000 0.975 110 N CA 1.090 54.071 53.050 -0.116 0.000 0.921 110 N CB -1.312 37.090 38.487 -0.142 0.000 1.112 110 N HN 0.726 nan 8.380 nan 0.000 0.581 111 H N -0.041 119.040 119.070 0.019 0.000 2.457 111 H HA 0.273 4.829 4.556 0.000 0.000 0.335 111 H C 0.419 175.768 175.328 0.036 0.000 1.115 111 H CA -0.760 55.320 56.048 0.053 0.000 1.219 111 H CB 0.954 30.748 29.762 0.053 0.000 1.471 111 H HN 0.106 nan 8.280 nan 0.000 0.491 112 H N 2.368 121.496 119.070 0.097 0.000 3.016 112 H HA -0.058 4.499 4.556 0.000 0.000 0.345 112 H C 0.226 175.537 175.328 -0.029 0.000 1.066 112 H CA 0.778 56.831 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 0.624 nan 8.280 nan 0.000 0.605 113 N N -0.204 118.500 118.700 0.008 0.000 3.364 113 N HA 0.219 4.959 4.740 0.000 0.000 0.294 113 N C -1.513 173.889 175.510 -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 40.789 38.487 -0.132 0.000 1.691 113 N HN 0.482 nan 8.380 nan 0.000 0.572 114 T N 0.951 115.355 114.554 -0.249 0.000 2.971 114 T HA 0.505 4.855 4.350 0.000 0.000 0.304 114 T C -0.695 173.762 174.700 -0.404 0.000 1.038 114 T CA -0.454 61.463 62.100 -0.304 0.000 1.007 114 T CB 1.225 69.981 68.868 -0.188 0.000 1.055 114 T HN 0.225 nan 8.240 nan 0.000 0.451 115 L N 2.750 123.636 121.223 -0.561 0.000 2.307 115 L HA 0.710 5.050 4.340 0.000 0.000 0.282 115 L C -0.543 176.179 176.870 -0.246 0.000 1.051 115 L CA -1.010 53.486 54.840 -0.573 0.000 0.804 115 L CB 1.576 43.066 42.059 -0.949 0.000 1.197 115 L HN 0.345 nan 8.230 nan 0.000 0.431 116 V N 2.336 122.228 119.914 -0.038 0.000 2.378 116 V HA 0.187 4.307 4.120 0.000 0.000 0.288 116 V C -0.335 175.910 176.094 0.252 0.000 1.016 116 V CA -0.601 61.769 62.300 0.118 0.000 0.840 116 V CB 1.663 33.511 31.823 0.042 0.000 0.994 116 V HN 0.845 nan 8.190 nan 0.000 0.431 117 c N 5.110 123.932 118.600 0.369 0.000 2.246 117 c HA 0.557 5.127 4.570 0.000 0.000 0.329 117 c C 0.819 174.968 174.090 0.100 0.000 1.221 117 c CA -0.246 56.195 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 0.873 nan 8.230 nan 0.000 0.509 118 S N 4.754 120.502 115.700 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 -0.397 57.850 58.200 0.078 0.000 1.095 118 S CB 0.763 64.008 63.200 0.075 0.000 0.972 118 S HN 0.655 nan 8.310 nan 0.000 0.484 119 V N 4.670 124.639 119.914 0.092 0.000 2.328 119 V HA 0.586 4.706 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 -0.558 61.805 62.300 0.105 0.000 0.838 119 V CB 0.838 32.661 31.823 -0.000 0.000 0.999 119 V HN 0.948 nan 8.190 nan 0.000 0.447 120 T N -0.246 114.464 114.554 0.260 0.000 2.887 120 T HA 0.567 4.918 4.350 0.000 0.000 0.292 120 T C -0.271 174.565 174.700 0.227 0.000 1.087 120 T CA -0.506 61.737 62.100 0.238 0.000 1.009 120 T CB 1.892 70.827 68.868 0.111 0.000 1.203 120 T HN 0.479 nan 8.240 nan 0.000 0.518 121 D N -0.200 120.244 120.400 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 1.359 55.387 54.000 0.047 0.000 0.736 121 D CB -1.882 38.955 40.800 0.061 0.000 1.084 121 D HN 0.646 nan 8.370 nan 0.000 0.429 122 F N -1.242 118.761 119.950 0.088 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 0.363 0.000 1.064 122 F CA -1.395 56.647 58.000 0.071 0.000 0.986 122 F CB 1.301 40.156 39.000 -0.241 0.000 1.218 122 F HN -0.104 nan 8.300 nan 0.000 0.484 123 Y N 2.679 123.267 120.300 0.481 0.000 2.480 123 Y HA 0.462 5.012 4.550 0.000 0.000 0.329 123 Y C -2.864 173.367 175.900 0.552 0.000 1.127 123 Y CA -2.261 56.157 58.100 0.529 0.000 1.037 123 Y CB 2.356 41.029 38.460 0.357 0.000 1.320 123 Y HN 0.535 nan 8.280 nan 0.000 0.446 124 P HA 0.196 nan 4.420 nan 0.000 0.293 124 P C -0.120 177.144 177.300 -0.060 0.000 1.298 124 P CA 0.467 63.259 63.100 -0.514 0.000 0.757 124 P CB 0.883 32.344 31.700 -0.398 0.000 1.262 125 A N -0.782 121.776 122.820 -0.436 0.000 2.015 125 A HA -0.101 4.220 4.320 0.000 0.000 0.219 125 A C 1.359 178.857 177.584 -0.144 0.000 1.163 125 A CA 0.932 52.614 52.037 -0.593 0.000 0.646 125 A CB -0.938 17.461 19.000 -1.001 0.000 0.806 125 A HN 0.510 nan 8.150 nan 0.000 0.448 126 K N 0.236 120.556 120.400 -0.134 0.000 2.436 126 K HA 0.384 4.704 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 0.325 56.548 56.287 -0.108 0.000 1.028 126 K CB -0.033 32.384 32.500 -0.139 0.000 0.919 126 K HN 0.420 nan 8.250 nan 0.000 0.474 127 I N 2.720 123.256 120.570 -0.056 0.000 2.984 127 I HA 0.268 4.438 4.170 0.000 0.000 0.303 127 I C -1.839 174.227 176.117 -0.083 0.000 1.381 127 I CA -0.795 60.456 61.300 -0.081 0.000 0.988 127 I CB 1.964 39.792 38.000 -0.287 0.000 1.307 127 I HN 0.548 nan 8.210 nan 0.000 0.460 128 K N 4.817 125.171 120.400 -0.078 0.000 2.471 128 K HA 0.738 5.058 4.320 0.000 0.000 0.252 128 K C -1.993 174.580 176.600 -0.044 0.000 0.938 128 K CA -0.583 55.681 56.287 -0.038 0.000 0.796 128 K CB 2.117 34.620 32.500 0.005 0.000 1.161 128 K HN 0.359 nan 8.250 nan 0.000 0.425 129 V N 4.612 124.498 119.914 -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 -0.872 61.381 62.300 -0.078 0.000 0.855 129 V CB 1.620 33.371 31.823 -0.120 0.000 0.995 129 V HN 0.756 nan 8.190 nan 0.000 0.424 130 R N 2.699 123.165 120.500 -0.058 0.000 2.807 130 R HA 0.583 4.923 4.340 0.000 0.000 0.276 130 R C -1.716 174.458 176.300 -0.210 0.000 0.979 130 R CA -0.511 55.514 56.100 -0.125 0.000 0.928 130 R CB 2.432 32.653 30.300 -0.132 0.000 1.191 130 R HN 0.632 nan 8.270 nan 0.000 0.471 131 W N 1.884 123.065 121.300 -0.198 0.000 2.529 131 W HA 0.478 5.138 4.660 0.000 0.000 0.321 131 W C -0.910 175.431 176.519 -0.295 0.000 1.047 131 W CA -0.330 56.968 57.345 -0.079 0.000 1.216 131 W CB 1.199 30.641 29.460 -0.029 0.000 1.357 131 W HN 0.345 nan 8.180 nan 0.000 0.489 132 F N 2.611 122.803 119.950 0.404 0.000 2.551 132 F HA 0.517 5.044 4.527 0.000 0.000 0.316 132 F C 0.059 175.989 175.800 0.217 0.000 1.089 132 F CA -1.281 56.852 58.000 0.222 0.000 0.915 132 F CB 2.026 41.089 39.000 0.106 0.000 1.186 132 F HN 0.100 nan 8.300 nan 0.000 0.456 133 R N 2.794 123.430 120.500 0.227 0.000 2.422 133 R HA 0.329 4.669 4.340 0.000 0.000 0.307 133 R C -0.727 175.534 176.300 -0.064 0.000 1.004 133 R CA -0.384 55.664 56.100 -0.086 0.000 0.882 133 R CB 0.328 30.542 30.300 -0.144 0.000 1.164 133 R HN 0.814 nan 8.270 nan 0.000 0.489 134 N N 3.112 121.757 118.700 -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 1.644 54.665 53.050 -0.049 0.000 0.707 134 N CB -1.121 37.323 38.487 -0.071 0.000 0.937 134 N HN 1.105 nan 8.380 nan 0.000 0.545 135 G N -1.260 107.572 108.800 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 0.745 45.873 45.100 0.046 0.000 0.632 135 G HN 0.553 nan 8.290 nan 0.000 0.537 136 Q N 0.308 120.233 119.800 0.208 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 1.661 30.452 28.738 0.088 0.000 1.263 136 Q HN 0.470 nan 8.270 nan 0.000 0.440 137 E N 2.356 122.625 120.200 0.114 0.000 2.344 137 E HA -0.011 4.340 4.350 0.000 0.000 0.270 137 E C -0.640 175.850 176.600 -0.182 0.000 1.021 137 E CA -0.167 56.015 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 2.531 122.627 120.200 -0.173 0.000 2.301 138 E HA 0.105 4.455 4.350 0.000 0.000 0.275 138 E C 0.266 176.835 176.600 -0.051 0.000 1.030 138 E CA 0.085 56.459 56.400 -0.044 0.000 0.852 138 E CB 1.905 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 -2.384 112.152 114.554 -0.029 0.000 3.409 139 T HA 0.018 4.368 4.350 0.000 0.000 0.242 139 T C 1.745 176.440 174.700 -0.009 0.000 1.000 139 T CA 0.244 62.331 62.100 -0.023 0.000 1.180 139 T CB -0.587 68.263 68.868 -0.029 0.000 1.210 139 T HN 0.135 nan 8.240 nan 0.000 0.373 140 V N 2.359 122.266 119.914 -0.011 0.000 2.392 140 V HA 0.039 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 2.160 64.455 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 -0.658 108.129 108.800 -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 0.356 175.222 174.900 -0.058 0.000 1.173 141 G CA 0.043 45.119 45.100 -0.041 0.000 0.779 141 G HN 0.358 nan 8.290 nan 0.000 0.540 142 V N 1.632 121.536 119.914 -0.017 0.000 2.465 142 V HA 0.562 4.682 4.120 0.000 0.000 0.279 142 V C 0.244 176.358 176.094 0.034 0.000 1.045 142 V CA -0.509 61.809 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 0.374 nan 8.190 nan 0.000 0.467 143 S N 3.119 118.846 115.700 0.045 0.000 2.632 143 S HA 0.882 5.352 4.470 0.000 0.000 0.289 143 S C -0.620 174.020 174.600 0.067 0.000 1.115 143 S CA -0.702 57.521 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 0.768 nan 8.310 nan 0.000 0.486 144 S N 0.454 116.186 115.700 0.054 0.000 2.556 144 S HA 0.747 5.218 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 57.941 58.200 0.064 0.000 0.858 144 S CB 1.349 64.587 63.200 0.063 0.000 1.114 144 S HN 1.271 nan 8.310 nan 0.000 0.468 145 T N 1.166 115.756 114.554 0.059 0.000 2.810 145 T HA 0.541 4.891 4.350 0.000 0.000 0.277 145 T C 0.094 174.826 174.700 0.053 0.000 0.973 145 T CA -0.626 61.505 62.100 0.052 0.000 0.949 145 T CB 0.325 69.228 68.868 0.058 0.000 1.075 145 T HN 0.567 nan 8.240 nan 0.000 0.537 146 Q N -0.297 119.532 119.800 0.048 0.000 2.407 146 Q HA 0.344 4.684 4.340 0.000 0.000 0.214 146 Q C -0.255 175.787 176.000 0.070 0.000 1.043 146 Q CA -0.722 55.110 55.803 0.048 0.000 0.983 146 Q CB 0.570 29.331 28.738 0.039 0.000 1.211 146 Q HN 0.671 nan 8.270 nan 0.000 0.564 147 L N 1.362 122.627 121.223 0.070 0.000 2.418 147 L HA 0.203 4.543 4.340 0.000 0.000 0.274 147 L C -0.584 176.371 176.870 0.142 0.000 1.135 147 L CA 0.585 55.487 54.840 0.103 0.000 0.870 147 L CB 0.036 42.108 42.059 0.021 0.000 1.154 147 L HN 0.397 nan 8.230 nan 0.000 0.462 148 I N 5.826 126.492 120.570 0.160 0.000 2.315 148 I HA 0.342 4.512 4.170 0.000 0.000 0.291 148 I C 0.303 176.498 176.117 0.131 0.000 1.006 148 I CA -0.404 60.966 61.300 0.118 0.000 1.265 148 I CB 0.871 38.909 38.000 0.063 0.000 1.387 148 I HN 0.582 nan 8.210 nan 0.000 0.475 149 R N 5.781 126.321 120.500 0.067 0.000 2.196 149 R HA 0.222 4.562 4.340 0.000 0.000 0.340 149 R C 0.476 176.657 176.300 -0.197 0.000 1.043 149 R CA -0.429 55.574 56.100 -0.162 0.000 0.883 149 R CB 0.502 30.739 30.300 -0.105 0.000 1.078 149 R HN 0.587 nan 8.270 nan 0.000 0.462 150 N N 2.976 121.514 118.700 -0.270 0.000 2.396 150 N HA -0.047 4.693 4.740 0.000 0.000 0.180 150 N C 1.073 176.485 175.510 -0.164 0.000 1.028 150 N CA 1.197 54.142 53.050 -0.174 0.000 0.893 150 N CB 0.214 38.606 38.487 -0.158 0.000 0.967 150 N HN 0.928 nan 8.380 nan 0.000 0.440 151 G N 1.356 110.013 108.800 -0.238 0.000 2.176 151 G HA2 -0.243 3.717 3.960 0.000 0.000 0.253 151 G HA3 -0.243 3.717 3.960 0.000 0.000 0.253 151 G C 0.025 174.836 174.900 -0.149 0.000 0.979 151 G CA 0.547 45.527 45.100 -0.199 0.000 0.641 151 G HN 0.544 nan 8.290 nan 0.000 0.530 152 D N -1.713 118.613 120.400 -0.123 0.000 2.593 152 D HA 0.279 4.919 4.640 0.000 0.000 0.241 152 D C 0.675 177.055 176.300 0.133 0.000 1.257 152 D CA -0.804 53.208 54.000 0.019 0.000 0.828 152 D CB -0.736 40.064 40.800 0.000 0.000 1.049 152 D HN 0.700 nan 8.370 nan 0.000 0.490 153 W N 0.507 121.671 121.300 -0.227 0.000 3.294 153 W HA -0.211 4.449 4.660 0.000 0.000 0.333 153 W C -0.131 176.268 176.519 -0.199 0.000 1.285 153 W CA 0.785 57.970 57.345 -0.267 0.000 0.650 153 W CB -2.581 26.672 29.460 -0.345 0.000 2.374 153 W HN 0.323 nan 8.180 nan 0.000 1.248 154 T N -3.210 111.252 114.554 -0.154 0.000 2.894 154 T HA 0.814 5.164 4.350 0.000 0.000 0.309 154 T C -0.594 173.778 174.700 -0.546 0.000 1.208 154 T CA -0.942 61.067 62.100 -0.152 0.000 1.016 154 T CB 2.259 71.086 68.868 -0.068 0.000 1.192 154 T HN -0.041 nan 8.240 nan 0.000 0.491 155 F N 0.594 120.266 119.950 -0.464 0.000 2.661 155 F HA 0.800 5.327 4.527 0.000 0.000 0.347 155 F C 0.153 175.486 175.800 -0.778 0.000 1.086 155 F CA -0.783 56.834 58.000 -0.639 0.000 1.016 155 F CB 2.101 40.584 39.000 -0.861 0.000 1.368 155 F HN 0.940 nan 8.300 nan 0.000 0.505 156 Q N 0.010 119.693 119.800 -0.195 0.000 2.472 156 Q HA 0.752 5.092 4.340 0.000 0.000 0.281 156 Q C -2.343 173.780 176.000 0.206 0.000 0.997 156 Q CA -1.016 54.817 55.803 0.049 0.000 0.828 156 Q CB 2.713 31.476 28.738 0.042 0.000 1.443 156 Q HN 0.606 nan 8.270 nan 0.000 0.390 157 V N 2.243 122.332 119.914 0.292 0.000 2.969 157 V HA 0.590 4.710 4.120 0.000 0.000 0.304 157 V C -1.985 174.200 176.094 0.151 0.000 1.192 157 V CA -0.697 61.729 62.300 0.210 0.000 0.962 157 V CB 2.228 34.194 31.823 0.239 0.000 1.045 157 V HN 0.836 nan 8.190 nan 0.000 0.428 158 L N 6.319 127.611 121.223 0.114 0.000 2.325 158 L HA 0.703 5.044 4.340 0.000 0.000 0.281 158 L C -0.898 176.041 176.870 0.114 0.000 1.004 158 L CA -0.889 54.014 54.840 0.105 0.000 0.823 158 L CB 1.836 43.946 42.059 0.086 0.000 1.236 158 L HN 0.404 nan 8.230 nan 0.000 0.415 159 V N 3.854 123.858 119.914 0.150 0.000 2.409 159 V HA 0.466 4.586 4.120 0.000 0.000 0.291 159 V C 0.068 176.397 176.094 0.391 0.000 1.020 159 V CA -0.420 62.011 62.300 0.219 0.000 0.848 159 V CB 1.668 33.588 31.823 0.162 0.000 0.990 159 V HN 0.661 nan 8.190 nan 0.000 0.430 160 M N 5.226 124.973 119.600 0.245 0.000 2.537 160 M HA 0.670 5.150 4.480 0.000 0.000 0.324 160 M C -0.888 175.339 176.300 -0.121 0.000 1.187 160 M CA -0.581 54.772 55.300 0.089 0.000 0.993 160 M CB 1.661 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 1.645 122.564 121.223 -0.506 0.000 2.406 161 L HA 0.473 4.813 4.340 0.000 0.000 0.272 161 L C -0.671 175.911 176.870 -0.481 0.000 0.980 161 L CA -0.269 54.157 54.840 -0.691 0.000 0.831 161 L CB 1.552 42.730 42.059 -1.469 0.000 1.253 161 L HN 0.784 nan 8.230 nan 0.000 0.406 162 E N 5.414 125.444 120.200 -0.283 0.000 2.257 162 E HA 0.504 4.855 4.350 0.000 0.000 0.278 162 E C -1.036 175.443 176.600 -0.201 0.000 1.049 162 E CA -0.333 55.953 56.400 -0.189 0.000 0.876 162 E CB 0.667 30.315 29.700 -0.087 0.000 1.035 162 E HN 0.689 nan 8.360 nan 0.000 0.419 163 M N 1.688 121.149 119.600 -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 -0.795 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 0.019 nan 8.290 nan 0.000 0.467 164 T N 1.936 116.402 114.554 -0.147 0.000 2.963 164 T HA 0.596 4.946 4.350 0.000 0.000 0.328 164 T C -2.892 171.820 174.700 0.020 0.000 1.048 164 T CA -0.841 61.179 62.100 -0.133 0.000 1.033 164 T CB 1.171 69.902 68.868 -0.228 0.000 1.010 164 T HN 0.566 nan 8.240 nan 0.000 0.469 165 P HA 0.214 nan 4.420 nan 0.000 0.265 165 P C -0.433 176.969 177.300 0.169 0.000 1.222 165 P CA -0.244 62.996 63.100 0.233 0.000 0.767 165 P CB 0.759 32.659 31.700 0.334 0.000 0.801 166 R N 2.092 122.706 120.500 0.189 0.000 2.803 166 R HA 0.488 4.828 4.340 0.000 0.000 0.276 166 R C 0.231 176.580 176.300 0.082 0.000 0.978 166 R CA -1.263 54.893 56.100 0.093 0.000 0.939 166 R CB 1.547 31.884 30.300 0.060 0.000 1.179 166 R HN 0.303 nan 8.270 nan 0.000 0.472 167 R N 0.166 120.686 120.500 0.034 0.000 2.623 167 R HA 0.104 4.444 4.340 0.000 0.000 0.271 167 R C 0.887 177.192 176.300 0.008 0.000 1.043 167 R CA 1.898 58.004 56.100 0.011 0.000 1.083 167 R CB -0.055 30.242 30.300 -0.005 0.000 0.974 167 R HN 0.865 nan 8.270 nan 0.000 0.436 168 G N 2.107 110.903 108.800 -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 -0.182 174.712 174.900 -0.010 0.000 0.987 168 G CA 0.408 45.501 45.100 -0.012 0.000 0.625 168 G HN 0.613 nan 8.290 nan 0.000 0.532 169 E N -0.117 120.091 120.200 0.013 0.000 2.383 169 E HA 0.460 4.810 4.350 0.000 0.000 0.264 169 E C -0.203 176.399 176.600 0.003 0.000 1.050 169 E CA -0.049 56.339 56.400 -0.021 0.000 0.896 169 E CB 1.667 31.371 29.700 0.007 0.000 0.982 169 E HN 0.177 nan 8.360 nan 0.000 0.424 170 V N 3.691 123.556 119.914 -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 0.524 32.365 31.823 0.031 0.000 0.998 170 V HN 0.553 nan 8.190 nan 0.000 0.424 171 Y N 2.106 122.612 120.300 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 2.360 117.298 114.554 0.639 0.000 2.848 172 T HA 0.260 4.611 4.350 0.000 0.000 0.285 172 T C -1.085 173.762 174.700 0.244 0.000 0.995 172 T CA -0.617 61.734 62.100 0.419 0.000 0.970 172 T CB 0.993 70.025 68.868 0.274 0.000 0.976 172 T HN 0.729 nan 8.240 nan 0.000 0.441 173 c N 4.302 122.810 118.600 -0.154 0.000 2.285 173 c HA 0.578 5.148 4.570 0.000 0.000 0.335 173 c C -0.001 174.000 174.090 -0.150 0.000 1.267 173 c CA -0.410 55.538 56.329 -0.636 0.000 1.762 173 c CB -1.331 40.685 42.510 -0.823 0.000 2.365 173 c HN 1.079 nan 8.230 nan 0.000 0.527 174 H N 4.021 123.003 119.070 -0.146 0.000 2.638 174 H HA 0.657 5.214 4.556 0.000 0.000 0.317 174 H C -1.059 174.230 175.328 -0.066 0.000 1.006 174 H CA -0.368 55.675 56.048 -0.008 0.000 1.222 174 H CB 1.053 30.972 29.762 0.260 0.000 1.419 174 H HN 0.534 nan 8.280 nan 0.000 0.489 175 V N 5.554 125.304 119.914 -0.273 0.000 2.417 175 V HA 0.277 4.397 4.120 0.000 0.000 0.291 175 V C -0.273 175.675 176.094 -0.243 0.000 1.024 175 V CA -0.733 61.436 62.300 -0.218 0.000 0.861 175 V CB 1.559 33.253 31.823 -0.214 0.000 0.985 175 V HN 0.842 nan 8.190 nan 0.000 0.436 176 E N 3.776 123.901 120.200 -0.125 0.000 2.187 176 E HA 0.580 4.930 4.350 0.000 0.000 0.268 176 E C -1.087 175.510 176.600 -0.005 0.000 0.896 176 E CA -0.601 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 2.804 121.804 119.070 -0.118 0.000 3.079 177 H HA 0.156 4.712 4.556 0.000 0.000 0.356 177 H C -2.370 172.928 175.328 -0.051 0.000 1.221 177 H CA -1.913 54.069 56.048 -0.109 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 1.184 178.462 177.300 -0.036 0.000 1.146 178 P CA 1.911 64.888 63.100 -0.206 0.000 0.813 178 P CB 0.187 31.715 31.700 -0.285 0.000 0.778 179 S N -2.133 113.649 115.700 0.136 0.000 2.607 179 S HA 0.050 4.520 4.470 0.000 0.000 0.224 179 S C 0.563 175.242 174.600 0.131 0.000 0.969 179 S CA 0.201 58.523 58.200 0.203 0.000 0.927 179 S CB -0.800 62.607 63.200 0.346 0.000 0.772 179 S HN 0.039 nan 8.310 nan 0.000 0.533 180 L N 2.037 123.322 121.223 0.102 0.000 2.333 180 L HA 0.404 4.744 4.340 0.000 0.000 0.280 180 L C 1.498 178.377 176.870 0.016 0.000 1.004 180 L CA -0.553 54.315 54.840 0.046 0.000 0.820 180 L CB 1.864 43.939 42.059 0.028 0.000 1.247 180 L HN 0.183 nan 8.230 nan 0.000 0.416 181 T N -1.905 112.654 114.554 0.007 0.000 2.812 181 T HA 0.003 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 0.469 62.569 62.100 -0.000 0.000 1.140 181 T CB 0.046 68.914 68.868 0.001 0.000 0.870 181 T HN 0.434 nan 8.240 nan 0.000 0.445 182 S N 2.021 117.710 115.700 -0.018 0.000 2.566 182 S HA 0.618 5.088 4.470 0.000 0.000 0.298 182 S C -2.766 171.794 174.600 -0.066 0.000 1.083 182 S CA -1.289 56.892 58.200 -0.033 0.000 0.978 182 S CB 1.756 64.939 63.200 -0.029 0.000 1.073 182 S HN 0.176 nan 8.310 nan 0.000 0.491 183 P HA 0.209 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 -0.038 62.918 63.100 -0.239 0.000 0.777 183 P CB 0.335 31.760 31.700 -0.458 0.000 0.875 184 I N 1.793 122.228 120.570 -0.225 0.000 2.336 184 I HA 0.289 4.459 4.170 0.000 0.000 0.292 184 I C 0.452 176.460 176.117 -0.181 0.000 0.991 184 I CA -0.158 61.050 61.300 -0.153 0.000 1.227 184 I CB 1.339 39.270 38.000 -0.114 0.000 1.366 184 I HN 0.379 nan 8.210 nan 0.000 0.466 185 T N 3.238 117.726 114.554 -0.111 0.000 2.893 185 T HA 0.761 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 2.066 70.922 68.868 -0.021 0.000 1.051 185 T HN 0.189 nan 8.240 nan 0.000 0.470 186 V N 2.062 121.982 119.914 0.009 0.000 2.638 186 V HA 0.500 4.620 4.120 0.000 0.000 0.306 186 V C -0.421 175.755 176.094 0.136 0.000 1.052 186 V CA -0.850 61.485 62.300 0.058 0.000 0.885 186 V CB 1.884 33.736 31.823 0.049 0.000 0.999 186 V HN 1.012 nan 8.190 nan 0.000 0.424 187 E N 2.510 122.811 120.200 0.168 0.000 2.212 187 E HA 0.516 4.866 4.350 0.000 0.000 0.270 187 E C -1.584 175.224 176.600 0.346 0.000 0.956 187 E CA -0.654 55.895 56.400 0.249 0.000 0.825 187 E CB 2.708 32.501 29.700 0.156 0.000 1.167 187 E HN 0.640 nan 8.360 nan 0.000 0.400 188 W N 1.955 123.396 121.300 0.235 0.000 3.042 188 W HA 0.379 5.039 4.660 0.000 0.000 0.337 188 W C -1.228 175.433 176.519 0.237 0.000 1.086 188 W CA -0.472 57.002 57.345 0.214 0.000 1.236 188 W CB 1.143 30.745 29.460 0.237 0.000 1.381 188 W HN 0.369 nan 8.180 nan 0.000 0.472 189 R N 4.024 124.255 120.500 -0.448 0.000 2.637 189 R HA 0.792 5.132 4.340 0.000 0.000 0.291 189 R C 0.238 175.952 176.300 -0.977 0.000 0.963 189 R CA -0.782 55.078 56.100 -0.399 0.000 0.901 189 R CB 1.877 32.046 30.300 -0.218 0.000 1.160 189 R HN 0.511 nan 8.270 nan 0.000 0.457 190 A N 0.000 122.477 122.820 -0.572 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