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 2b7y_1_C DATA FIRST_RESID 2 DATA SEQUENCE DEITSFSIPK FRPDQPNLIF QGGGYTTKEK LTLTKAVKNT VGRALYSLPI DATA SEQUENCE HIWDSETGNV ADFTTTFIFV IDAPNGYNVA DGFTFFIAPV DTKPQTGGGY DATA SEQUENCE LGVFNGKDYD KTAQTVAVEF DTFYNAAWDP SNGKRHIGID VNTIKSISTK DATA SEQUENCE SWNLQNGEEA HVAISFNATT NVLSVTLLYP N 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.327 176.300 0.046 0.000 2.045 2 D CA 0.000 54.024 54.000 0.039 0.000 0.868 2 D CB 0.000 40.821 40.800 0.035 0.000 0.688 3 E N 4.318 124.553 120.200 0.058 0.000 2.299 3 E HA 0.445 4.795 4.350 0.000 0.000 0.272 3 E C -0.604 176.039 176.600 0.072 0.000 1.043 3 E CA -0.361 56.079 56.400 0.067 0.000 0.895 3 E CB 0.759 30.514 29.700 0.091 0.000 1.011 3 E HN 0.520 nan 8.360 nan 0.000 0.432 4 I N 2.781 123.389 120.570 0.063 0.000 3.095 4 I HA 0.591 4.761 4.170 0.000 0.000 0.310 4 I C -1.575 174.580 176.117 0.063 0.000 1.196 4 I CA -0.501 60.836 61.300 0.061 0.000 0.985 4 I CB 2.644 40.672 38.000 0.047 0.000 1.250 4 I HN 0.598 nan 8.210 nan 0.000 0.446 5 T N 3.145 117.735 114.554 0.059 0.000 3.435 5 T HA 0.606 4.957 4.350 0.000 0.000 0.344 5 T C -1.553 173.169 174.700 0.036 0.000 1.211 5 T CA -0.014 62.129 62.100 0.071 0.000 1.104 5 T CB 0.754 69.681 68.868 0.098 0.000 1.196 5 T HN 1.023 nan 8.240 nan 0.000 0.471 6 S N 3.323 119.047 115.700 0.041 0.000 2.588 6 S HA 0.954 5.424 4.470 0.000 0.000 0.269 6 S C -1.282 173.335 174.600 0.029 0.000 1.157 6 S CA -0.911 57.245 58.200 -0.073 0.000 0.824 6 S CB 1.692 64.847 63.200 -0.075 0.000 1.126 6 S HN 1.231 nan 8.310 nan 0.000 0.464 7 F N -1.480 118.410 119.950 -0.100 0.000 2.789 7 F HA 0.933 5.460 4.527 0.000 0.000 0.319 7 F C -1.037 174.715 175.800 -0.081 0.000 1.168 7 F CA -0.379 57.574 58.000 -0.078 0.000 0.934 7 F CB 1.129 40.053 39.000 -0.127 0.000 1.375 7 F HN 1.192 nan 8.300 nan 0.000 0.480 8 S N 0.326 116.219 115.700 0.321 0.000 2.563 8 S HA 0.718 5.188 4.470 0.000 0.000 0.279 8 S C -1.728 172.978 174.600 0.177 0.000 1.155 8 S CA -0.607 57.708 58.200 0.191 0.000 0.928 8 S CB 1.023 64.233 63.200 0.017 0.000 1.107 8 S HN 0.847 nan 8.310 nan 0.000 0.462 9 I N 3.981 124.623 120.570 0.119 0.000 2.437 9 I HA 0.377 4.547 4.170 0.000 0.000 0.279 9 I C -1.868 174.143 176.117 -0.176 0.000 1.028 9 I CA -2.055 59.195 61.300 -0.083 0.000 1.142 9 I CB 2.165 40.039 38.000 -0.209 0.000 1.266 9 I HN 0.556 nan 8.210 nan 0.000 0.461 10 P HA 0.067 nan 4.420 nan 0.000 0.229 10 P C -0.059 177.184 177.300 -0.095 0.000 1.160 10 P CA 0.753 63.811 63.100 -0.071 0.000 0.777 10 P CB 0.300 31.981 31.700 -0.031 0.000 0.814 11 K N -1.347 118.918 120.400 -0.224 0.000 2.578 11 K HA 0.379 4.699 4.320 0.000 0.000 0.269 11 K C -1.288 175.120 176.600 -0.320 0.000 0.941 11 K CA -0.645 55.568 56.287 -0.122 0.000 0.847 11 K CB 1.291 33.774 32.500 -0.027 0.000 1.397 11 K HN -0.227 nan 8.250 nan 0.000 0.422 12 F N 1.536 121.527 119.950 0.067 0.000 2.525 12 F HA 0.623 5.150 4.527 0.000 0.000 0.346 12 F C 0.323 176.165 175.800 0.070 0.000 1.072 12 F CA -0.571 57.474 58.000 0.076 0.000 1.033 12 F CB 1.251 40.301 39.000 0.084 0.000 1.324 12 F HN 0.411 nan 8.300 nan 0.000 0.491 13 R N -0.736 119.942 120.500 0.296 0.000 2.634 13 R HA 0.338 4.678 4.340 0.000 0.000 0.263 13 R C -3.059 173.348 176.300 0.178 0.000 1.060 13 R CA -1.725 54.484 56.100 0.183 0.000 0.898 13 R CB 1.071 31.443 30.300 0.121 0.000 1.253 13 R HN 0.165 nan 8.270 nan 0.000 0.461 14 P HA -0.224 nan 4.420 nan 0.000 0.215 14 P C -0.133 177.213 177.300 0.076 0.000 1.163 14 P CA 1.501 64.649 63.100 0.080 0.000 0.894 14 P CB -0.017 31.713 31.700 0.051 0.000 0.791 15 D N -0.215 120.234 120.400 0.082 0.000 2.339 15 D HA 0.133 4.773 4.640 0.000 0.000 0.241 15 D C -0.424 175.958 176.300 0.136 0.000 1.183 15 D CA 0.166 54.220 54.000 0.090 0.000 0.859 15 D CB -0.212 40.622 40.800 0.057 0.000 1.067 15 D HN -0.085 nan 8.370 nan 0.000 0.484 16 Q N 4.212 124.138 119.800 0.210 0.000 3.021 16 Q HA 0.269 4.609 4.340 0.000 0.000 0.234 16 Q C -2.064 174.021 176.000 0.141 0.000 0.930 16 Q CA -1.561 54.362 55.803 0.200 0.000 0.714 16 Q CB 1.808 30.726 28.738 0.298 0.000 1.325 16 Q HN 0.262 nan 8.270 nan 0.000 0.473 17 P HA -0.075 nan 4.420 nan 0.000 0.234 17 P C 0.012 177.259 177.300 -0.088 0.000 1.167 17 P CA 0.843 63.944 63.100 0.003 0.000 0.763 17 P CB 0.201 31.895 31.700 -0.010 0.000 0.835 18 N N -1.236 117.381 118.700 -0.137 0.000 2.238 18 N HA 0.117 4.857 4.740 0.000 0.000 0.222 18 N C -0.113 175.151 175.510 -0.411 0.000 1.133 18 N CA 0.003 52.862 53.050 -0.318 0.000 0.854 18 N CB -0.155 38.131 38.487 -0.334 0.000 1.041 18 N HN 0.108 nan 8.380 nan 0.000 0.510 19 L N -0.175 120.865 121.223 -0.304 0.000 2.376 19 L HA 0.574 4.914 4.340 0.000 0.000 0.258 19 L C -1.051 175.537 176.870 -0.471 0.000 1.013 19 L CA -1.054 53.530 54.840 -0.426 0.000 0.822 19 L CB 2.554 44.276 42.059 -0.562 0.000 1.388 19 L HN -0.067 nan 8.230 nan 0.000 0.413 20 I N 1.436 121.708 120.570 -0.496 0.000 2.476 20 I HA 0.298 4.468 4.170 0.000 0.000 0.281 20 I C -0.890 175.048 176.117 -0.299 0.000 1.040 20 I CA -0.170 60.963 61.300 -0.278 0.000 1.094 20 I CB 1.192 39.102 38.000 -0.151 0.000 1.219 20 I HN 0.219 nan 8.210 nan 0.000 0.450 21 F N 4.473 124.425 119.950 0.003 0.000 2.382 21 F HA 0.569 5.096 4.527 0.000 0.000 0.331 21 F C 0.491 176.300 175.800 0.016 0.000 1.121 21 F CA -0.281 57.730 58.000 0.018 0.000 1.183 21 F CB 0.677 39.700 39.000 0.039 0.000 1.207 21 F HN 0.328 nan 8.300 nan 0.000 0.555 22 Q N 0.483 120.403 119.800 0.200 0.000 2.386 22 Q HA 0.490 4.830 4.340 0.000 0.000 0.274 22 Q C 0.073 176.135 176.000 0.102 0.000 1.011 22 Q CA -0.493 55.376 55.803 0.109 0.000 0.867 22 Q CB 2.612 31.386 28.738 0.059 0.000 1.409 22 Q HN 0.959 nan 8.270 nan 0.000 0.395 23 G N 0.913 109.755 108.800 0.070 0.000 2.574 23 G HA2 -0.352 3.608 3.960 0.000 0.000 0.282 23 G HA3 -0.352 3.608 3.960 0.000 0.000 0.282 23 G C 0.628 175.583 174.900 0.092 0.000 1.257 23 G CA -0.020 45.119 45.100 0.065 0.000 0.956 23 G HN 0.950 nan 8.290 nan 0.000 0.560 24 G N 1.015 109.875 108.800 0.100 0.000 2.776 24 G HA2 0.486 4.446 3.960 0.000 0.000 0.209 24 G HA3 0.486 4.446 3.960 0.000 0.000 0.209 24 G C 1.132 176.163 174.900 0.217 0.000 1.145 24 G CA 1.129 46.307 45.100 0.130 0.000 0.791 24 G HN 1.747 nan 8.290 nan 0.000 0.530 25 G N 0.410 109.337 108.800 0.213 0.000 2.225 25 G HA2 0.374 4.334 3.960 0.000 0.000 0.245 25 G HA3 0.374 4.334 3.960 0.000 0.000 0.245 25 G C -0.463 174.630 174.900 0.321 0.000 1.249 25 G CA 0.249 45.515 45.100 0.276 0.000 0.919 25 G HN 0.650 nan 8.290 nan 0.000 0.486 26 Y N -0.650 119.666 120.300 0.026 0.000 2.609 26 Y HA 0.706 5.256 4.550 0.000 0.000 0.336 26 Y C -0.094 175.766 175.900 -0.067 0.000 1.129 26 Y CA -1.221 56.742 58.100 -0.229 0.000 1.040 26 Y CB 0.912 39.205 38.460 -0.278 0.000 1.310 26 Y HN 0.610 nan 8.280 nan 0.000 0.460 27 T N 0.106 114.602 114.554 -0.096 0.000 2.771 27 T HA 0.459 4.809 4.350 0.000 0.000 0.291 27 T C 0.417 175.154 174.700 0.061 0.000 0.954 27 T CA 0.051 62.133 62.100 -0.029 0.000 1.045 27 T CB 0.894 69.887 68.868 0.209 0.000 0.917 27 T HN 1.060 nan 8.240 nan 0.000 0.484 28 T N 1.093 115.632 114.554 -0.024 0.000 2.773 28 T HA 0.197 4.547 4.350 0.000 0.000 0.337 28 T C 1.369 176.135 174.700 0.110 0.000 1.086 28 T CA -0.274 61.894 62.100 0.113 0.000 0.998 28 T CB 0.145 69.064 68.868 0.085 0.000 1.281 28 T HN 0.763 nan 8.240 nan 0.000 0.525 29 K N -0.033 120.427 120.400 0.101 0.000 2.519 29 K HA 0.048 4.368 4.320 0.000 0.000 0.196 29 K C 1.393 178.059 176.600 0.111 0.000 1.041 29 K CA 1.368 57.712 56.287 0.095 0.000 0.954 29 K CB 0.055 32.600 32.500 0.074 0.000 0.774 29 K HN 0.716 nan 8.250 nan 0.000 0.480 30 E N -0.518 119.759 120.200 0.128 0.000 2.447 30 E HA 0.081 4.431 4.350 0.000 0.000 0.244 30 E C -0.474 176.257 176.600 0.219 0.000 1.098 30 E CA -0.213 56.286 56.400 0.165 0.000 1.724 30 E CB 0.397 30.165 29.700 0.114 0.000 3.247 30 E HN -0.010 nan 8.360 nan 0.000 1.055 31 K N 1.593 122.050 120.400 0.095 0.000 2.202 31 K HA 0.269 4.590 4.320 0.000 0.000 0.264 31 K C -0.406 176.090 176.600 -0.173 0.000 1.010 31 K CA -0.201 56.084 56.287 -0.004 0.000 0.940 31 K CB 0.656 33.119 32.500 -0.062 0.000 0.983 31 K HN -0.049 nan 8.250 nan 0.000 0.475 32 L N 1.746 122.689 121.223 -0.467 0.000 2.277 32 L HA 0.353 4.693 4.340 0.000 0.000 0.284 32 L C -0.667 175.962 176.870 -0.403 0.000 1.028 32 L CA 0.100 54.556 54.840 -0.640 0.000 0.835 32 L CB 1.148 42.451 42.059 -1.260 0.000 1.215 32 L HN 0.605 nan 8.230 nan 0.000 0.425 33 T N 4.843 119.143 114.554 -0.424 0.000 2.771 33 T HA 0.449 4.799 4.350 0.000 0.000 0.281 33 T C 0.920 175.463 174.700 -0.261 0.000 0.982 33 T CA -0.578 61.309 62.100 -0.355 0.000 0.978 33 T CB 0.664 69.278 68.868 -0.424 0.000 0.930 33 T HN 0.684 nan 8.240 nan 0.000 0.447 34 L N 3.588 124.765 121.223 -0.077 0.000 2.357 34 L HA 0.297 4.637 4.340 0.000 0.000 0.211 34 L C 1.187 178.103 176.870 0.077 0.000 1.075 34 L CA 0.134 54.993 54.840 0.032 0.000 0.830 34 L CB 0.026 42.136 42.059 0.085 0.000 0.996 34 L HN 0.828 nan 8.230 nan 0.000 0.467 35 T N -1.984 112.612 114.554 0.070 0.000 2.993 35 T HA 0.389 4.739 4.350 0.000 0.000 0.312 35 T C -0.688 174.062 174.700 0.084 0.000 1.115 35 T CA -0.930 61.226 62.100 0.092 0.000 1.027 35 T CB 2.360 71.285 68.868 0.094 0.000 1.116 35 T HN -0.071 nan 8.240 nan 0.000 0.464 36 K N 1.713 122.176 120.400 0.105 0.000 2.107 36 K HA 0.636 4.956 4.320 0.000 0.000 0.251 36 K C 0.548 177.191 176.600 0.073 0.000 1.012 36 K CA -0.741 55.602 56.287 0.093 0.000 0.920 36 K CB 0.641 33.207 32.500 0.111 0.000 1.033 36 K HN 0.825 nan 8.250 nan 0.000 0.478 37 A N 1.947 124.804 122.820 0.063 0.000 2.618 37 A HA 0.287 4.607 4.320 0.000 0.000 0.293 37 A C -0.473 177.140 177.584 0.049 0.000 1.413 37 A CA -0.016 52.054 52.037 0.055 0.000 1.074 37 A CB -0.810 18.219 19.000 0.049 0.000 1.087 37 A HN 0.353 nan 8.150 nan 0.000 0.553 38 V N 2.578 122.520 119.914 0.048 0.000 3.167 38 V HA 0.262 4.382 4.120 0.000 0.000 0.293 38 V C -0.174 175.940 176.094 0.034 0.000 1.379 38 V CA -1.182 61.141 62.300 0.039 0.000 1.019 38 V CB 2.199 34.046 31.823 0.041 0.000 1.115 38 V HN 0.856 nan 8.190 nan 0.000 0.442 39 K N 1.207 121.621 120.400 0.023 0.000 2.098 39 K HA 0.425 4.745 4.320 0.000 0.000 0.244 39 K C 0.205 176.815 176.600 0.016 0.000 1.014 39 K CA -0.582 55.712 56.287 0.013 0.000 0.917 39 K CB 0.239 32.743 32.500 0.005 0.000 1.072 39 K HN 0.801 nan 8.250 nan 0.000 0.477 40 N N 1.582 120.287 118.700 0.008 0.000 2.691 40 N HA -0.193 4.547 4.740 0.000 0.000 0.277 40 N C -0.486 175.039 175.510 0.025 0.000 1.029 40 N CA 1.059 54.117 53.050 0.014 0.000 0.798 40 N CB -1.300 37.194 38.487 0.011 0.000 0.922 40 N HN 0.763 nan 8.380 nan 0.000 0.562 41 T N -3.739 110.836 114.554 0.034 0.000 2.773 41 T HA 0.775 5.125 4.350 0.000 0.000 0.278 41 T C -0.135 174.594 174.700 0.049 0.000 1.011 41 T CA -0.855 61.270 62.100 0.043 0.000 1.014 41 T CB 2.782 71.683 68.868 0.054 0.000 1.293 41 T HN 0.199 nan 8.240 nan 0.000 0.554 42 V N -0.178 119.768 119.914 0.054 0.000 2.775 42 V HA 0.691 4.811 4.120 0.000 0.000 0.295 42 V C -0.589 175.545 176.094 0.066 0.000 1.226 42 V CA 0.120 62.451 62.300 0.052 0.000 0.934 42 V CB 1.262 33.102 31.823 0.029 0.000 1.056 42 V HN 1.511 nan 8.190 nan 0.000 0.436 43 G N 5.405 114.252 108.800 0.079 0.000 2.415 43 G HA2 0.809 4.769 3.960 0.000 0.000 0.327 43 G HA3 0.809 4.769 3.960 0.000 0.000 0.327 43 G C -0.997 173.958 174.900 0.091 0.000 1.182 43 G CA -0.794 44.364 45.100 0.097 0.000 0.924 43 G HN 0.813 nan 8.290 nan 0.000 0.470 44 R N 0.513 121.073 120.500 0.100 0.000 2.533 44 R HA 0.608 4.948 4.340 0.000 0.000 0.288 44 R C -0.828 175.512 176.300 0.067 0.000 1.039 44 R CA -0.568 55.594 56.100 0.103 0.000 0.909 44 R CB 2.363 32.719 30.300 0.093 0.000 1.195 44 R HN 0.712 nan 8.270 nan 0.000 0.438 45 A N 4.418 127.240 122.820 0.003 0.000 2.342 45 A HA 0.769 5.089 4.320 0.000 0.000 0.323 45 A C -1.034 176.457 177.584 -0.154 0.000 1.125 45 A CA -0.618 51.337 52.037 -0.138 0.000 0.785 45 A CB 0.821 19.724 19.000 -0.160 0.000 1.221 45 A HN 0.567 nan 8.150 nan 0.000 0.463 46 L N 1.173 122.281 121.223 -0.191 0.000 2.381 46 L HA 0.369 4.709 4.340 0.000 0.000 0.268 46 L C -0.616 176.166 176.870 -0.147 0.000 0.997 46 L CA -0.737 54.002 54.840 -0.169 0.000 0.818 46 L CB 1.875 43.859 42.059 -0.126 0.000 1.310 46 L HN 0.773 nan 8.230 nan 0.000 0.416 47 Y N 1.618 121.784 120.300 -0.223 0.000 2.713 47 Y HA -0.154 4.396 4.550 0.000 0.000 0.341 47 Y C 1.783 177.570 175.900 -0.188 0.000 1.167 47 Y CA 0.947 58.905 58.100 -0.236 0.000 1.503 47 Y CB 1.076 39.408 38.460 -0.214 0.000 1.199 47 Y HN 0.880 nan 8.280 nan 0.000 0.525 48 S N 4.803 120.215 115.700 -0.479 0.000 2.426 48 S HA -0.307 4.163 4.470 0.000 0.000 0.253 48 S C 0.672 175.090 174.600 -0.303 0.000 1.104 48 S CA 1.554 59.515 58.200 -0.400 0.000 1.158 48 S CB -0.468 62.449 63.200 -0.472 0.000 1.043 48 S HN 0.608 nan 8.310 nan 0.000 0.443 49 L N 3.016 124.006 121.223 -0.388 0.000 2.360 49 L HA 0.437 4.777 4.340 0.000 0.000 0.276 49 L C -2.410 174.473 176.870 0.023 0.000 1.121 49 L CA -1.887 52.879 54.840 -0.124 0.000 0.845 49 L CB 0.417 42.472 42.059 -0.007 0.000 1.143 49 L HN 0.087 nan 8.230 nan 0.000 0.452 50 P HA 0.194 nan 4.420 nan 0.000 0.268 50 P C -0.912 176.414 177.300 0.044 0.000 1.205 50 P CA 0.316 63.418 63.100 0.004 0.000 0.771 50 P CB 0.454 32.139 31.700 -0.024 0.000 0.858 51 I N 2.047 122.640 120.570 0.039 0.000 2.433 51 I HA 0.211 4.381 4.170 0.000 0.000 0.292 51 I C 0.539 176.696 176.117 0.066 0.000 1.001 51 I CA -0.690 60.643 61.300 0.055 0.000 1.119 51 I CB 1.224 39.242 38.000 0.031 0.000 1.289 51 I HN 0.390 nan 8.210 nan 0.000 0.438 52 H N 6.999 126.045 119.070 -0.040 0.000 2.864 52 H HA 0.282 4.838 4.556 0.000 0.000 0.281 52 H C 0.587 175.901 175.328 -0.024 0.000 1.093 52 H CA -0.168 55.840 56.048 -0.067 0.000 1.453 52 H CB 1.070 30.797 29.762 -0.060 0.000 1.462 52 H HN 0.616 nan 8.280 nan 0.000 0.480 53 I N 3.097 123.555 120.570 -0.186 0.000 3.790 53 I HA 0.175 4.345 4.170 0.000 0.000 0.305 53 I C 0.099 176.248 176.117 0.053 0.000 1.253 53 I CA -0.190 61.090 61.300 -0.033 0.000 1.355 53 I CB 0.383 38.412 38.000 0.048 0.000 1.137 53 I HN 0.323 nan 8.210 nan 0.000 0.435 54 W N 2.194 123.316 121.300 -0.296 0.000 3.075 54 W HA 0.634 5.294 4.660 0.000 0.000 0.334 54 W C -2.162 174.125 176.519 -0.387 0.000 1.243 54 W CA -0.884 56.324 57.345 -0.229 0.000 1.170 54 W CB 1.089 30.504 29.460 -0.075 0.000 1.452 54 W HN -0.104 nan 8.180 nan 0.000 0.572 55 D N 0.422 120.805 120.400 -0.028 0.000 2.964 55 D HA 0.218 4.858 4.640 0.000 0.000 0.234 55 D C -0.131 176.270 176.300 0.169 0.000 1.223 55 D CA -0.434 53.515 54.000 -0.085 0.000 0.889 55 D CB 2.483 43.343 40.800 0.101 0.000 1.609 55 D HN 0.336 nan 8.370 nan 0.000 0.523 56 S N 1.946 117.698 115.700 0.086 0.000 2.679 56 S HA 0.143 4.613 4.470 0.000 0.000 0.233 56 S C 0.717 175.406 174.600 0.149 0.000 0.951 56 S CA -0.293 58.053 58.200 0.243 0.000 0.973 56 S CB 0.271 63.606 63.200 0.224 0.000 0.778 56 S HN 0.554 nan 8.310 nan 0.000 0.477 57 E N 0.921 121.191 120.200 0.117 0.000 2.389 57 E HA 0.014 4.364 4.350 0.000 0.000 0.199 57 E C 1.463 178.116 176.600 0.088 0.000 0.978 57 E CA 1.166 57.618 56.400 0.086 0.000 0.912 57 E CB 0.572 30.312 29.700 0.067 0.000 0.907 57 E HN 0.794 nan 8.360 nan 0.000 0.494 58 T N -4.896 109.723 114.554 0.109 0.000 2.993 58 T HA 0.261 4.611 4.350 0.000 0.000 0.260 58 T C 1.516 176.284 174.700 0.113 0.000 0.939 58 T CA 0.648 62.805 62.100 0.095 0.000 0.886 58 T CB 1.014 69.935 68.868 0.089 0.000 1.209 58 T HN 0.163 nan 8.240 nan 0.000 0.518 59 G N 2.141 111.041 108.800 0.166 0.000 2.205 59 G HA2 -0.281 3.679 3.960 0.000 0.000 0.261 59 G HA3 -0.281 3.679 3.960 0.000 0.000 0.261 59 G C -0.113 174.900 174.900 0.187 0.000 0.980 59 G CA 0.137 45.352 45.100 0.192 0.000 0.632 59 G HN 0.793 nan 8.290 nan 0.000 0.533 60 N N -0.499 118.300 118.700 0.164 0.000 2.444 60 N HA 0.511 5.251 4.740 0.000 0.000 0.255 60 N C -0.024 175.606 175.510 0.200 0.000 1.255 60 N CA 0.055 53.192 53.050 0.145 0.000 0.933 60 N CB 1.907 40.460 38.487 0.111 0.000 1.143 60 N HN 0.265 nan 8.380 nan 0.000 0.453 61 V N -0.157 119.870 119.914 0.189 0.000 2.881 61 V HA 0.781 4.901 4.120 0.000 0.000 0.316 61 V C -0.653 175.592 176.094 0.251 0.000 1.070 61 V CA -0.804 61.652 62.300 0.260 0.000 0.976 61 V CB 1.631 33.630 31.823 0.292 0.000 1.038 61 V HN 0.833 nan 8.190 nan 0.000 0.446 62 A N 2.892 125.896 122.820 0.307 0.000 2.305 62 A HA 0.578 4.898 4.320 0.000 0.000 0.322 62 A C -0.425 177.387 177.584 0.381 0.000 1.187 62 A CA -0.641 51.563 52.037 0.279 0.000 0.825 62 A CB 0.333 19.476 19.000 0.238 0.000 1.164 62 A HN 0.825 nan 8.150 nan 0.000 0.498 63 D N 1.360 121.901 120.400 0.236 0.000 2.389 63 D HA 0.504 5.144 4.640 0.000 0.000 0.247 63 D C -0.555 175.902 176.300 0.261 0.000 1.128 63 D CA 1.071 55.176 54.000 0.175 0.000 0.884 63 D CB 0.784 41.613 40.800 0.049 0.000 1.194 63 D HN 0.433 nan 8.370 nan 0.000 0.441 64 F N -1.380 118.664 119.950 0.156 0.000 2.668 64 F HA 0.613 5.140 4.527 0.000 0.000 0.309 64 F C -1.284 174.542 175.800 0.042 0.000 1.117 64 F CA -0.779 57.269 58.000 0.080 0.000 0.951 64 F CB 1.518 40.568 39.000 0.083 0.000 1.323 64 F HN 0.021 nan 8.300 nan 0.000 0.451 65 T N 1.218 115.939 114.554 0.278 0.000 2.993 65 T HA 0.559 4.909 4.350 0.000 0.000 0.312 65 T C -1.122 173.625 174.700 0.078 0.000 1.115 65 T CA -0.612 61.547 62.100 0.098 0.000 1.027 65 T CB 1.909 70.757 68.868 -0.033 0.000 1.116 65 T HN 0.992 nan 8.240 nan 0.000 0.464 66 T N 1.085 115.633 114.554 -0.010 0.000 2.926 66 T HA 0.818 5.168 4.350 0.000 0.000 0.289 66 T C -1.133 173.441 174.700 -0.210 0.000 1.054 66 T CA -0.269 61.761 62.100 -0.117 0.000 1.015 66 T CB 1.745 70.523 68.868 -0.149 0.000 1.167 66 T HN 0.575 nan 8.240 nan 0.000 0.526 67 T N 2.492 116.937 114.554 -0.181 0.000 3.041 67 T HA 0.680 5.030 4.350 0.000 0.000 0.321 67 T C -1.753 172.853 174.700 -0.157 0.000 1.184 67 T CA -0.491 61.401 62.100 -0.347 0.000 1.050 67 T CB 0.494 69.214 68.868 -0.247 0.000 1.159 67 T HN 0.547 nan 8.240 nan 0.000 0.469 68 F N 1.010 120.841 119.950 -0.199 0.000 2.641 68 F HA 0.834 5.361 4.527 0.000 0.000 0.308 68 F C -1.573 174.204 175.800 -0.038 0.000 1.105 68 F CA -1.477 56.495 58.000 -0.047 0.000 0.964 68 F CB 0.636 39.670 39.000 0.056 0.000 1.294 68 F HN 0.269 nan 8.300 nan 0.000 0.442 69 I N 3.677 124.403 120.570 0.261 0.000 2.336 69 I HA 0.539 4.709 4.170 0.000 0.000 0.292 69 I C -0.768 175.512 176.117 0.272 0.000 0.991 69 I CA -0.631 60.788 61.300 0.199 0.000 1.227 69 I CB 1.282 39.379 38.000 0.162 0.000 1.366 69 I HN 0.634 nan 8.210 nan 0.000 0.466 70 F N 6.113 126.041 119.950 -0.037 0.000 2.581 70 F HA 0.837 5.364 4.527 0.000 0.000 0.311 70 F C -1.607 174.091 175.800 -0.171 0.000 1.113 70 F CA -1.018 56.870 58.000 -0.188 0.000 0.935 70 F CB 1.142 39.819 39.000 -0.538 0.000 1.232 70 F HN 0.031 nan 8.300 nan 0.000 0.445 71 V N 5.599 125.355 119.914 -0.265 0.000 2.384 71 V HA 0.420 4.540 4.120 0.000 0.000 0.287 71 V C 0.035 176.057 176.094 -0.120 0.000 1.020 71 V CA -0.704 61.443 62.300 -0.254 0.000 0.850 71 V CB 1.475 33.242 31.823 -0.093 0.000 0.987 71 V HN 0.755 nan 8.190 nan 0.000 0.436 72 I N 4.084 124.598 120.570 -0.092 0.000 2.331 72 I HA 0.397 4.567 4.170 0.000 0.000 0.292 72 I C -0.448 175.699 176.117 0.050 0.000 0.998 72 I CA -0.011 61.330 61.300 0.069 0.000 1.267 72 I CB 1.305 39.429 38.000 0.207 0.000 1.386 72 I HN 0.530 nan 8.210 nan 0.000 0.476 73 D N 6.434 126.866 120.400 0.052 0.000 2.440 73 D HA 0.466 5.106 4.640 0.000 0.000 0.252 73 D C -0.806 175.523 176.300 0.049 0.000 1.180 73 D CA -0.271 53.752 54.000 0.038 0.000 0.894 73 D CB 1.721 42.536 40.800 0.025 0.000 1.111 73 D HN 0.562 nan 8.370 nan 0.000 0.544 74 A N 4.464 127.314 122.820 0.048 0.000 2.249 74 A HA 0.555 4.875 4.320 0.000 0.000 0.314 74 A C -1.817 175.793 177.584 0.044 0.000 1.290 74 A CA -1.262 50.807 52.037 0.053 0.000 0.893 74 A CB 1.163 20.199 19.000 0.059 0.000 1.165 74 A HN 0.355 nan 8.150 nan 0.000 0.530 75 P HA -0.064 nan 4.420 nan 0.000 0.230 75 P C 0.204 177.530 177.300 0.043 0.000 1.158 75 P CA 0.933 64.056 63.100 0.039 0.000 0.769 75 P CB 0.059 31.782 31.700 0.038 0.000 0.807 76 N N -1.001 117.730 118.700 0.053 0.000 2.430 76 N HA 0.323 5.063 4.740 0.000 0.000 0.292 76 N C 1.416 176.966 175.510 0.066 0.000 1.051 76 N CA -0.394 52.696 53.050 0.067 0.000 0.917 76 N CB 0.909 39.446 38.487 0.084 0.000 1.164 76 N HN -0.199 nan 8.380 nan 0.000 0.484 77 G N 1.213 110.057 108.800 0.075 0.000 2.394 77 G HA2 -0.238 3.722 3.960 0.000 0.000 0.214 77 G HA3 -0.238 3.722 3.960 0.000 0.000 0.214 77 G C 0.917 175.873 174.900 0.093 0.000 1.176 77 G CA 0.581 45.722 45.100 0.068 0.000 0.786 77 G HN 0.703 nan 8.290 nan 0.000 0.533 78 Y N 1.144 121.452 120.300 0.013 0.000 2.519 78 Y HA 0.247 4.797 4.550 0.000 0.000 0.287 78 Y C 0.280 176.206 175.900 0.043 0.000 1.128 78 Y CA 0.213 58.324 58.100 0.018 0.000 1.282 78 Y CB 0.476 38.944 38.460 0.012 0.000 1.027 78 Y HN 0.054 nan 8.280 nan 0.000 0.551 79 N N 0.809 119.579 118.700 0.117 0.000 2.626 79 N HA 0.306 5.046 4.740 0.000 0.000 0.249 79 N C -1.762 173.798 175.510 0.083 0.000 1.021 79 N CA -0.018 53.093 53.050 0.102 0.000 0.886 79 N CB 1.971 40.539 38.487 0.136 0.000 1.149 79 N HN -0.036 nan 8.380 nan 0.000 0.517 80 V N 0.705 120.672 119.914 0.088 0.000 2.932 80 V HA 0.956 5.076 4.120 0.000 0.000 0.307 80 V C -1.472 174.719 176.094 0.162 0.000 1.147 80 V CA -0.373 61.989 62.300 0.102 0.000 0.951 80 V CB 1.773 33.644 31.823 0.081 0.000 1.031 80 V HN 0.724 nan 8.190 nan 0.000 0.426 81 A N 3.946 126.844 122.820 0.130 0.000 2.515 81 A HA 0.650 4.970 4.320 0.000 0.000 0.292 81 A C -0.431 177.211 177.584 0.098 0.000 1.065 81 A CA 0.058 52.175 52.037 0.133 0.000 0.641 81 A CB 1.393 20.353 19.000 -0.066 0.000 1.306 81 A HN 0.723 nan 8.150 nan 0.000 0.441 82 D N -0.705 119.760 120.400 0.109 0.000 2.454 82 D HA 0.412 5.052 4.640 0.000 0.000 0.219 82 D C 0.689 177.129 176.300 0.232 0.000 1.081 82 D CA 1.592 55.668 54.000 0.127 0.000 0.867 82 D CB 1.440 42.271 40.800 0.053 0.000 1.054 82 D HN 1.227 nan 8.370 nan 0.000 0.500 83 G N 0.398 109.349 108.800 0.251 0.000 2.337 83 G HA2 0.278 4.238 3.960 0.000 0.000 0.298 83 G HA3 0.278 4.238 3.960 0.000 0.000 0.298 83 G C -2.145 172.974 174.900 0.365 0.000 1.335 83 G CA -0.878 44.418 45.100 0.327 0.000 0.875 83 G HN 0.025 nan 8.290 nan 0.000 0.579 84 F N -0.032 120.058 119.950 0.234 0.000 2.588 84 F HA 0.884 5.411 4.527 0.000 0.000 0.314 84 F C -0.479 175.430 175.800 0.181 0.000 1.069 84 F CA -0.477 57.596 58.000 0.122 0.000 0.931 84 F CB 2.721 41.704 39.000 -0.028 0.000 1.260 84 F HN 0.742 nan 8.300 nan 0.000 0.465 85 T N 5.238 119.277 114.554 -0.857 0.000 3.193 85 T HA 0.401 4.751 4.350 0.000 0.000 0.332 85 T C -2.006 172.393 174.700 -0.501 0.000 1.208 85 T CA -0.379 61.417 62.100 -0.506 0.000 1.080 85 T CB 0.479 69.307 68.868 -0.066 0.000 1.180 85 T HN 0.581 nan 8.240 nan 0.000 0.469 86 F N 6.961 126.680 119.950 -0.386 0.000 2.399 86 F HA 0.830 5.357 4.527 0.000 0.000 0.334 86 F C -1.207 174.594 175.800 0.001 0.000 1.097 86 F CA -0.880 56.961 58.000 -0.265 0.000 1.076 86 F CB 0.680 39.628 39.000 -0.087 0.000 1.162 86 F HN 0.608 nan 8.300 nan 0.000 0.495 87 F N 4.884 124.091 119.950 -1.239 0.000 2.703 87 F HA 0.687 5.214 4.527 0.000 0.000 0.308 87 F C -2.148 173.135 175.800 -0.861 0.000 1.126 87 F CA -1.633 55.898 58.000 -0.783 0.000 0.959 87 F CB 0.660 39.380 39.000 -0.465 0.000 1.297 87 F HN 0.354 nan 8.300 nan 0.000 0.441 88 I N 2.105 122.443 120.570 -0.387 0.000 2.797 88 I HA 0.952 5.122 4.170 0.000 0.000 0.307 88 I C -0.305 175.772 176.117 -0.067 0.000 1.033 88 I CA -1.266 59.831 61.300 -0.338 0.000 1.071 88 I CB 1.913 39.767 38.000 -0.244 0.000 1.255 88 I HN 1.068 nan 8.210 nan 0.000 0.445 89 A N 3.989 126.774 122.820 -0.058 0.000 2.597 89 A HA 0.753 5.073 4.320 0.000 0.000 0.292 89 A C -2.896 174.673 177.584 -0.025 0.000 1.057 89 A CA -1.009 51.027 52.037 -0.002 0.000 0.674 89 A CB 0.898 19.966 19.000 0.112 0.000 1.278 89 A HN 0.448 nan 8.150 nan 0.000 0.416 90 P HA 0.191 nan 4.420 nan 0.000 0.270 90 P C 1.002 178.285 177.300 -0.028 0.000 1.227 90 P CA -0.233 62.854 63.100 -0.022 0.000 0.788 90 P CB 0.598 32.284 31.700 -0.023 0.000 0.926 91 V N 0.686 120.583 119.914 -0.029 0.000 2.913 91 V HA -0.125 3.995 4.120 0.000 0.000 0.260 91 V C 1.093 177.166 176.094 -0.036 0.000 1.098 91 V CA 2.430 64.709 62.300 -0.035 0.000 1.121 91 V CB -0.791 31.010 31.823 -0.036 0.000 0.714 91 V HN 0.733 nan 8.190 nan 0.000 0.487 92 D N -2.072 118.307 120.400 -0.034 0.000 2.556 92 D HA 0.036 4.676 4.640 0.000 0.000 0.237 92 D C 0.927 177.204 176.300 -0.038 0.000 1.296 92 D CA 0.263 54.242 54.000 -0.035 0.000 0.807 92 D CB -0.095 40.685 40.800 -0.034 0.000 1.084 92 D HN 0.364 nan 8.370 nan 0.000 0.510 93 T N 0.973 115.504 114.554 -0.039 0.000 2.939 93 T HA 0.077 4.427 4.350 0.000 0.000 0.319 93 T C 0.030 174.702 174.700 -0.046 0.000 1.082 93 T CA 0.384 62.453 62.100 -0.051 0.000 1.133 93 T CB 0.676 69.515 68.868 -0.047 0.000 1.019 93 T HN 0.115 nan 8.240 nan 0.000 0.548 94 K N 3.876 124.236 120.400 -0.067 0.000 2.409 94 K HA 0.524 4.844 4.320 0.000 0.000 0.252 94 K C -2.879 173.660 176.600 -0.101 0.000 1.036 94 K CA -2.282 53.968 56.287 -0.061 0.000 0.871 94 K CB 0.733 33.205 32.500 -0.046 0.000 1.374 94 K HN 0.302 nan 8.250 nan 0.000 0.459 95 P HA -0.009 nan 4.420 nan 0.000 0.270 95 P C -0.594 176.622 177.300 -0.140 0.000 1.221 95 P CA 0.169 63.196 63.100 -0.123 0.000 0.788 95 P CB 0.486 32.146 31.700 -0.068 0.000 0.904 96 Q N -0.702 118.999 119.800 -0.164 0.000 2.873 96 Q HA 0.328 4.668 4.340 0.000 0.000 0.297 96 Q C -0.316 175.624 176.000 -0.101 0.000 1.064 96 Q CA -0.591 55.121 55.803 -0.150 0.000 0.816 96 Q CB 0.078 28.692 28.738 -0.206 0.000 1.481 96 Q HN 0.537 nan 8.270 nan 0.000 0.488 97 T N -1.500 112.982 114.554 -0.120 0.000 2.903 97 T HA 0.268 4.618 4.350 0.000 0.000 0.299 97 T C 0.609 175.353 174.700 0.073 0.000 1.041 97 T CA 0.502 62.551 62.100 -0.084 0.000 1.138 97 T CB 0.226 68.925 68.868 -0.283 0.000 1.040 97 T HN 0.597 nan 8.240 nan 0.000 0.524 98 G N 1.743 110.632 108.800 0.148 0.000 3.194 98 G HA2 0.642 4.602 3.960 0.000 0.000 0.160 98 G HA3 0.642 4.602 3.960 0.000 0.000 0.160 98 G C 1.017 176.040 174.900 0.206 0.000 1.267 98 G CA -0.108 45.087 45.100 0.158 0.000 0.962 98 G HN 1.521 nan 8.290 nan 0.000 0.612 99 G N 0.020 108.887 108.800 0.112 0.000 2.684 99 G HA2 -0.188 3.772 3.960 0.000 0.000 0.358 99 G HA3 -0.188 3.772 3.960 0.000 0.000 0.358 99 G C 1.609 176.556 174.900 0.079 0.000 1.164 99 G CA 1.615 46.752 45.100 0.062 0.000 0.935 99 G HN 1.802 nan 8.290 nan 0.000 0.574 100 G N -1.124 107.704 108.800 0.048 0.000 2.776 100 G HA2 0.231 4.191 3.960 0.000 0.000 0.209 100 G HA3 0.231 4.191 3.960 0.000 0.000 0.209 100 G C 1.226 176.189 174.900 0.104 0.000 1.145 100 G CA 1.187 46.343 45.100 0.094 0.000 0.791 100 G HN 0.633 nan 8.290 nan 0.000 0.530 101 Y N -0.530 119.905 120.300 0.225 0.000 2.462 101 Y HA 0.319 4.869 4.550 0.000 0.000 0.261 101 Y C 1.227 177.184 175.900 0.095 0.000 1.146 101 Y CA -0.607 57.569 58.100 0.128 0.000 1.283 101 Y CB 0.317 38.810 38.460 0.055 0.000 1.090 101 Y HN -0.002 nan 8.280 nan 0.000 0.526 102 L N 0.112 121.455 121.223 0.200 0.000 3.717 102 L HA -0.293 4.047 4.340 0.000 0.000 0.414 102 L C 1.208 178.082 176.870 0.006 0.000 1.228 102 L CA 0.730 55.636 54.840 0.109 0.000 0.918 102 L CB -2.203 39.927 42.059 0.118 0.000 1.865 102 L HN 0.476 nan 8.230 nan 0.000 0.922 103 G N -1.457 107.356 108.800 0.021 0.000 2.296 103 G HA2 -0.247 3.713 3.960 0.000 0.000 0.282 103 G HA3 -0.247 3.713 3.960 0.000 0.000 0.282 103 G C 0.583 175.340 174.900 -0.239 0.000 1.014 103 G CA 0.793 45.849 45.100 -0.074 0.000 0.812 103 G HN 0.689 nan 8.290 nan 0.000 0.508 104 V N -2.381 117.364 119.914 -0.282 0.000 3.119 104 V HA 0.570 4.690 4.120 0.000 0.000 0.245 104 V C 0.264 175.963 176.094 -0.658 0.000 1.598 104 V CA 0.744 62.674 62.300 -0.616 0.000 1.116 104 V CB 0.190 31.528 31.823 -0.810 0.000 0.981 104 V HN 0.225 nan 8.190 nan 0.000 0.430 105 F N 0.301 120.148 119.950 -0.172 0.000 2.618 105 F HA 0.603 5.130 4.527 0.000 0.000 0.332 105 F C 0.913 176.536 175.800 -0.295 0.000 1.061 105 F CA -0.570 57.318 58.000 -0.187 0.000 0.974 105 F CB 1.475 40.395 39.000 -0.134 0.000 1.310 105 F HN -0.102 nan 8.300 nan 0.000 0.491 106 N N -0.157 118.445 118.700 -0.163 0.000 3.039 106 N HA 0.190 4.930 4.740 0.000 0.000 0.231 106 N C 0.681 175.841 175.510 -0.583 0.000 1.053 106 N CA 0.366 53.145 53.050 -0.452 0.000 1.191 106 N CB -0.924 37.407 38.487 -0.260 0.000 1.597 106 N HN 0.667 nan 8.380 nan 0.000 0.585 107 G N 0.706 109.333 108.800 -0.289 0.000 2.712 107 G HA2 0.224 4.184 3.960 0.000 0.000 0.258 107 G HA3 0.224 4.184 3.960 0.000 0.000 0.258 107 G C 0.317 175.112 174.900 -0.175 0.000 1.241 107 G CA -0.000 44.979 45.100 -0.201 0.000 0.923 107 G HN 0.343 nan 8.290 nan 0.000 0.548 108 K N -0.799 119.533 120.400 -0.114 0.000 2.450 108 K HA 0.218 4.538 4.320 0.000 0.000 0.206 108 K C -0.569 175.965 176.600 -0.110 0.000 1.148 108 K CA -0.345 55.849 56.287 -0.154 0.000 1.014 108 K CB 0.863 33.343 32.500 -0.034 0.000 0.966 108 K HN 0.260 nan 8.250 nan 0.000 0.566 109 D N 0.651 121.012 120.400 -0.064 0.000 2.277 109 D HA 0.072 4.712 4.640 0.000 0.000 0.250 109 D C -0.927 175.361 176.300 -0.020 0.000 1.032 109 D CA -0.716 53.277 54.000 -0.012 0.000 0.947 109 D CB 0.562 41.373 40.800 0.018 0.000 1.159 109 D HN -0.056 nan 8.370 nan 0.000 0.460 110 Y N 1.562 121.818 120.300 -0.073 0.000 2.849 110 Y HA -0.048 4.502 4.550 0.000 0.000 0.362 110 Y C -0.013 175.860 175.900 -0.044 0.000 1.320 110 Y CA 0.334 58.395 58.100 -0.065 0.000 1.678 110 Y CB -0.041 38.393 38.460 -0.044 0.000 1.220 110 Y HN 0.093 nan 8.280 nan 0.000 0.518 111 D N 5.671 125.755 120.400 -0.527 0.000 2.427 111 D HA 0.124 4.764 4.640 0.000 0.000 0.226 111 D C 0.825 176.814 176.300 -0.517 0.000 1.076 111 D CA -0.415 53.365 54.000 -0.366 0.000 0.849 111 D CB 1.141 41.823 40.800 -0.196 0.000 1.052 111 D HN 0.652 nan 8.370 nan 0.000 0.515 112 K N 1.715 121.932 120.400 -0.304 0.000 2.032 112 K HA -0.169 4.151 4.320 0.000 0.000 0.209 112 K C 1.679 178.229 176.600 -0.084 0.000 1.048 112 K CA 1.913 58.125 56.287 -0.125 0.000 0.927 112 K CB -0.031 32.539 32.500 0.116 0.000 0.712 112 K HN 0.543 nan 8.250 nan 0.000 0.441 113 T N -1.408 113.107 114.554 -0.065 0.000 2.977 113 T HA -0.003 4.347 4.350 0.000 0.000 0.271 113 T C 0.810 175.474 174.700 -0.060 0.000 1.105 113 T CA 0.612 62.686 62.100 -0.044 0.000 1.116 113 T CB -0.341 68.503 68.868 -0.039 0.000 0.878 113 T HN 0.223 nan 8.240 nan 0.000 0.509 114 A N 2.190 124.959 122.820 -0.085 0.000 2.544 114 A HA 0.280 4.600 4.320 0.000 0.000 0.301 114 A C 1.096 178.645 177.584 -0.059 0.000 1.368 114 A CA -0.583 51.408 52.037 -0.077 0.000 1.045 114 A CB -0.046 18.934 19.000 -0.034 0.000 1.129 114 A HN 0.452 nan 8.150 nan 0.000 0.540 115 Q N 1.409 121.180 119.800 -0.048 0.000 2.344 115 Q HA -0.007 4.333 4.340 0.000 0.000 0.212 115 Q C 0.465 176.461 176.000 -0.006 0.000 0.943 115 Q CA 0.668 56.465 55.803 -0.011 0.000 0.955 115 Q CB -0.259 28.480 28.738 0.003 0.000 1.000 115 Q HN 0.830 nan 8.270 nan 0.000 0.488 116 T N -2.787 111.751 114.554 -0.027 0.000 2.861 116 T HA 0.548 4.898 4.350 0.000 0.000 0.287 116 T C -0.475 174.241 174.700 0.025 0.000 1.003 116 T CA -0.656 61.411 62.100 -0.055 0.000 0.977 116 T CB 1.974 70.721 68.868 -0.203 0.000 0.996 116 T HN -0.141 nan 8.240 nan 0.000 0.448 117 V N 2.862 122.803 119.914 0.045 0.000 2.513 117 V HA 0.886 5.006 4.120 0.000 0.000 0.299 117 V C 0.365 176.535 176.094 0.128 0.000 1.035 117 V CA -0.618 61.761 62.300 0.132 0.000 0.889 117 V CB 1.182 33.065 31.823 0.099 0.000 0.988 117 V HN 1.332 nan 8.190 nan 0.000 0.440 118 A N 3.889 126.850 122.820 0.236 0.000 2.469 118 A HA 0.913 5.233 4.320 0.000 0.000 0.299 118 A C -1.296 176.423 177.584 0.225 0.000 1.098 118 A CA -0.626 51.539 52.037 0.213 0.000 0.737 118 A CB 2.158 21.282 19.000 0.206 0.000 1.312 118 A HN 0.596 nan 8.150 nan 0.000 0.414 119 V N 1.954 122.008 119.914 0.234 0.000 2.409 119 V HA 0.443 4.563 4.120 0.000 0.000 0.291 119 V C -0.332 175.810 176.094 0.081 0.000 1.020 119 V CA -0.320 62.080 62.300 0.167 0.000 0.848 119 V CB 1.304 33.303 31.823 0.294 0.000 0.990 119 V HN 1.013 nan 8.190 nan 0.000 0.430 120 E N 4.646 124.795 120.200 -0.085 0.000 2.207 120 E HA 0.698 5.048 4.350 0.000 0.000 0.270 120 E C -1.604 174.761 176.600 -0.391 0.000 0.927 120 E CA -0.723 55.643 56.400 -0.056 0.000 0.799 120 E CB 2.008 31.739 29.700 0.052 0.000 1.172 120 E HN 0.413 nan 8.360 nan 0.000 0.404 121 F N 1.467 121.473 119.950 0.094 0.000 2.449 121 F HA 0.295 4.822 4.527 0.000 0.000 0.342 121 F C -0.147 175.828 175.800 0.292 0.000 1.127 121 F CA -0.937 57.186 58.000 0.205 0.000 0.975 121 F CB 1.653 40.848 39.000 0.326 0.000 1.146 121 F HN 0.440 nan 8.300 nan 0.000 0.444 122 D N 2.578 123.183 120.400 0.342 0.000 2.454 122 D HA 0.147 4.787 4.640 0.000 0.000 0.247 122 D C 0.438 176.893 176.300 0.259 0.000 1.129 122 D CA -0.169 53.916 54.000 0.142 0.000 0.877 122 D CB 1.608 42.122 40.800 -0.476 0.000 1.082 122 D HN 0.653 nan 8.370 nan 0.000 0.537 123 T N 0.735 115.480 114.554 0.319 0.000 3.122 123 T HA 0.233 4.583 4.350 0.000 0.000 0.250 123 T C 0.265 175.131 174.700 0.276 0.000 1.067 123 T CA -0.396 61.867 62.100 0.270 0.000 0.966 123 T CB -0.182 68.851 68.868 0.275 0.000 1.002 123 T HN 0.269 nan 8.240 nan 0.000 0.542 124 F N 1.375 121.398 119.950 0.121 0.000 2.604 124 F HA 0.498 5.025 4.527 0.000 0.000 0.316 124 F C -1.634 174.238 175.800 0.120 0.000 1.136 124 F CA -2.167 55.885 58.000 0.085 0.000 0.989 124 F CB 1.294 40.321 39.000 0.046 0.000 1.258 124 F HN 0.044 nan 8.300 nan 0.000 0.451 125 Y N 5.711 125.458 120.300 -0.922 0.000 2.480 125 Y HA 0.333 4.883 4.550 0.000 0.000 0.341 125 Y C -0.604 174.878 175.900 -0.696 0.000 1.031 125 Y CA -0.555 57.155 58.100 -0.650 0.000 1.295 125 Y CB 0.284 38.444 38.460 -0.500 0.000 1.162 125 Y HN 0.565 nan 8.280 nan 0.000 0.523 126 N N 5.462 123.580 118.700 -0.969 0.000 2.699 126 N HA 0.394 5.134 4.740 0.000 0.000 0.232 126 N C 0.634 175.268 175.510 -1.461 0.000 1.027 126 N CA 0.006 52.339 53.050 -1.195 0.000 0.920 126 N CB 1.317 38.843 38.487 -1.601 0.000 1.148 126 N HN 0.785 nan 8.380 nan 0.000 0.509 127 A N 1.972 123.924 122.820 -1.447 0.000 2.084 127 A HA -0.223 4.097 4.320 0.000 0.000 0.221 127 A C 2.254 179.592 177.584 -0.409 0.000 1.161 127 A CA 1.830 53.344 52.037 -0.872 0.000 0.653 127 A CB -0.454 18.289 19.000 -0.429 0.000 0.802 127 A HN 0.697 nan 8.150 nan 0.000 0.457 128 A N -1.878 120.677 122.820 -0.441 0.000 2.070 128 A HA 0.048 4.368 4.320 0.000 0.000 0.220 128 A C 1.546 179.190 177.584 0.101 0.000 1.159 128 A CA 1.814 53.771 52.037 -0.132 0.000 0.656 128 A CB -0.597 18.370 19.000 -0.055 0.000 0.800 128 A HN 1.591 nan 8.150 nan 0.000 0.453 129 W N -3.363 117.880 121.300 -0.095 0.000 0.988 129 W HA 0.280 4.940 4.660 0.000 0.000 0.142 129 W C -1.031 175.474 176.519 -0.023 0.000 0.641 129 W CA -0.366 56.953 57.345 -0.042 0.000 0.526 129 W CB -0.157 29.284 29.460 -0.032 0.000 0.660 129 W HN -0.103 nan 8.180 nan 0.000 0.440 130 D N 4.081 124.256 120.400 -0.375 0.000 2.400 130 D HA 0.162 4.802 4.640 0.000 0.000 0.238 130 D C -2.140 174.278 176.300 0.197 0.000 1.157 130 D CA -0.987 52.986 54.000 -0.045 0.000 0.889 130 D CB 0.618 41.350 40.800 -0.114 0.000 1.199 130 D HN -0.205 nan 8.370 nan 0.000 0.436 131 P HA -0.046 nan 4.420 nan 0.000 0.260 131 P C 0.754 178.055 177.300 0.002 0.000 1.185 131 P CA 0.184 63.271 63.100 -0.021 0.000 0.763 131 P CB 0.376 31.969 31.700 -0.179 0.000 0.776 132 S N 3.630 119.353 115.700 0.037 0.000 2.399 132 S HA -0.315 4.155 4.470 0.000 0.000 0.235 132 S C 1.632 176.091 174.600 -0.235 0.000 1.063 132 S CA 1.850 60.059 58.200 0.013 0.000 1.070 132 S CB -1.290 61.919 63.200 0.015 0.000 0.904 132 S HN 0.612 nan 8.310 nan 0.000 0.456 133 N N 2.722 121.282 118.700 -0.233 0.000 2.348 133 N HA -0.045 4.695 4.740 0.000 0.000 0.185 133 N C 1.504 176.719 175.510 -0.492 0.000 1.019 133 N CA 1.583 54.469 53.050 -0.273 0.000 0.880 133 N CB -1.454 36.933 38.487 -0.168 0.000 0.965 133 N HN 0.853 nan 8.380 nan 0.000 0.437 134 G N -0.162 108.125 108.800 -0.855 0.000 2.184 134 G HA2 -0.356 3.604 3.960 0.000 0.000 0.264 134 G HA3 -0.356 3.604 3.960 0.000 0.000 0.264 134 G C -0.008 174.582 174.900 -0.517 0.000 0.975 134 G CA 0.511 44.817 45.100 -1.325 0.000 0.642 134 G HN 0.574 nan 8.290 nan 0.000 0.536 135 K N 0.685 120.918 120.400 -0.280 0.000 2.380 135 K HA 0.271 4.591 4.320 0.000 0.000 0.267 135 K C 1.087 177.720 176.600 0.055 0.000 0.990 135 K CA -0.336 55.888 56.287 -0.106 0.000 0.946 135 K CB 0.327 32.794 32.500 -0.055 0.000 0.937 135 K HN 0.318 nan 8.250 nan 0.000 0.491 136 R N 2.809 123.335 120.500 0.043 0.000 2.590 136 R HA 0.047 4.387 4.340 0.000 0.000 0.274 136 R C 0.123 176.634 176.300 0.351 0.000 1.061 136 R CA 0.057 56.242 56.100 0.141 0.000 1.081 136 R CB 0.297 30.528 30.300 -0.114 0.000 0.984 136 R HN 0.733 nan 8.270 nan 0.000 0.448 137 H N 0.743 120.060 119.070 0.412 0.000 2.930 137 H HA 0.371 4.927 4.556 0.000 0.000 0.371 137 H C -0.685 174.874 175.328 0.386 0.000 1.169 137 H CA -0.931 55.380 56.048 0.439 0.000 1.157 137 H CB 1.041 30.939 29.762 0.226 0.000 1.789 137 H HN 0.375 nan 8.280 nan 0.000 0.547 138 I N 1.410 122.093 120.570 0.188 0.000 2.532 138 I HA 0.577 4.747 4.170 0.000 0.000 0.292 138 I C 0.702 176.809 176.117 -0.017 0.000 1.014 138 I CA -0.235 60.941 61.300 -0.207 0.000 1.340 138 I CB 1.649 39.432 38.000 -0.362 0.000 1.422 138 I HN 0.823 nan 8.210 nan 0.000 0.528 139 G N 5.527 114.268 108.800 -0.099 0.000 2.673 139 G HA2 0.574 4.534 3.960 0.000 0.000 0.292 139 G HA3 0.574 4.534 3.960 0.000 0.000 0.292 139 G C -1.433 173.470 174.900 0.005 0.000 1.450 139 G CA -0.479 44.650 45.100 0.047 0.000 0.837 139 G HN 0.258 nan 8.290 nan 0.000 0.505 140 I N 1.637 122.236 120.570 0.048 0.000 2.339 140 I HA 0.411 4.581 4.170 0.000 0.000 0.290 140 I C -0.994 175.167 176.117 0.073 0.000 0.994 140 I CA -1.146 60.194 61.300 0.067 0.000 1.191 140 I CB 1.202 39.246 38.000 0.073 0.000 1.343 140 I HN 0.278 nan 8.210 nan 0.000 0.458 141 D N 5.496 125.953 120.400 0.095 0.000 2.248 141 D HA 0.638 5.278 4.640 0.000 0.000 0.246 141 D C -0.542 175.822 176.300 0.107 0.000 1.027 141 D CA -0.214 53.809 54.000 0.039 0.000 0.853 141 D CB 2.788 43.622 40.800 0.057 0.000 1.243 141 D HN 0.131 nan 8.370 nan 0.000 0.462 142 V N 2.953 122.874 119.914 0.013 0.000 2.568 142 V HA 0.266 4.386 4.120 0.000 0.000 0.276 142 V C -0.099 175.986 176.094 -0.015 0.000 1.002 142 V CA -0.866 61.498 62.300 0.107 0.000 0.879 142 V CB 0.950 32.855 31.823 0.137 0.000 1.040 142 V HN 0.579 nan 8.190 nan 0.000 0.457 143 N N 0.726 119.472 118.700 0.076 0.000 2.980 143 N HA -0.152 4.588 4.740 0.000 0.000 0.219 143 N C 0.348 175.614 175.510 -0.408 0.000 0.883 143 N CA 1.914 54.909 53.050 -0.092 0.000 1.018 143 N CB -0.764 37.415 38.487 -0.515 0.000 1.041 143 N HN 1.056 nan 8.380 nan 0.000 0.592 144 T N -2.714 111.363 114.554 -0.794 0.000 2.843 144 T HA 0.605 4.955 4.350 0.000 0.000 0.302 144 T C 0.721 174.714 174.700 -1.178 0.000 1.232 144 T CA -0.386 61.226 62.100 -0.813 0.000 1.009 144 T CB 1.337 69.969 68.868 -0.393 0.000 1.254 144 T HN -0.015 nan 8.240 nan 0.000 0.504 145 I N 0.896 120.916 120.570 -0.916 0.000 2.830 145 I HA 0.266 4.436 4.170 0.000 0.000 0.263 145 I C 0.861 176.624 176.117 -0.590 0.000 1.230 145 I CA 0.541 61.382 61.300 -0.764 0.000 1.480 145 I CB -0.169 37.341 38.000 -0.816 0.000 1.095 145 I HN 0.561 nan 8.210 nan 0.000 0.455 146 K N 1.624 121.711 120.400 -0.521 0.000 2.402 146 K HA 0.142 4.462 4.320 0.000 0.000 0.285 146 K C 0.125 176.657 176.600 -0.114 0.000 1.054 146 K CA -0.146 56.028 56.287 -0.188 0.000 1.001 146 K CB 0.427 32.874 32.500 -0.087 0.000 0.946 146 K HN 0.151 nan 8.250 nan 0.000 0.473 147 S N 3.286 118.988 115.700 0.003 0.000 2.548 147 S HA 0.119 4.589 4.470 0.000 0.000 0.277 147 S C 1.767 176.382 174.600 0.026 0.000 1.315 147 S CA -0.592 57.620 58.200 0.021 0.000 1.050 147 S CB 0.606 63.870 63.200 0.106 0.000 0.918 147 S HN 0.500 nan 8.310 nan 0.000 0.497 148 I N 1.486 122.071 120.570 0.025 0.000 2.151 148 I HA -0.190 3.980 4.170 0.000 0.000 0.243 148 I C 0.970 177.111 176.117 0.040 0.000 1.080 148 I CA 1.280 62.601 61.300 0.036 0.000 1.339 148 I CB -0.125 37.904 38.000 0.048 0.000 1.039 148 I HN 0.472 nan 8.210 nan 0.000 0.409 149 S N -1.343 114.387 115.700 0.050 0.000 2.745 149 S HA 0.619 5.089 4.470 0.000 0.000 0.306 149 S C -0.394 174.249 174.600 0.073 0.000 1.137 149 S CA -0.527 57.703 58.200 0.051 0.000 0.900 149 S CB 2.654 65.880 63.200 0.044 0.000 1.176 149 S HN 0.087 nan 8.310 nan 0.000 0.520 150 T N 1.070 115.668 114.554 0.074 0.000 2.840 150 T HA 0.655 5.005 4.350 0.000 0.000 0.317 150 T C -1.809 172.957 174.700 0.109 0.000 1.401 150 T CA -0.660 61.508 62.100 0.113 0.000 1.028 150 T CB 1.833 70.740 68.868 0.065 0.000 1.317 150 T HN 0.514 nan 8.240 nan 0.000 0.495 151 K N 1.331 121.832 120.400 0.169 0.000 2.616 151 K HA 0.518 4.838 4.320 0.000 0.000 0.255 151 K C -0.809 175.947 176.600 0.260 0.000 0.995 151 K CA -0.371 56.013 56.287 0.161 0.000 0.860 151 K CB 1.271 33.840 32.500 0.115 0.000 1.264 151 K HN 0.575 nan 8.250 nan 0.000 0.451 152 S N 4.264 120.093 115.700 0.215 0.000 2.558 152 S HA 0.274 4.744 4.470 0.000 0.000 0.288 152 S C -0.624 174.191 174.600 0.358 0.000 1.318 152 S CA -0.187 58.160 58.200 0.244 0.000 1.056 152 S CB -0.089 63.188 63.200 0.128 0.000 0.853 152 S HN 0.613 nan 8.310 nan 0.000 0.505 153 W N 2.229 123.610 121.300 0.134 0.000 3.372 153 W HA 0.386 5.046 4.660 0.000 0.000 0.315 153 W C -1.880 174.733 176.519 0.156 0.000 1.223 153 W CA -0.973 56.465 57.345 0.154 0.000 1.202 153 W CB 0.663 30.239 29.460 0.193 0.000 1.367 153 W HN 0.384 nan 8.180 nan 0.000 0.531 154 N N 4.246 122.891 118.700 -0.092 0.000 2.437 154 N HA 0.182 4.922 4.740 0.000 0.000 0.243 154 N C -0.355 174.809 175.510 -0.577 0.000 1.041 154 N CA -0.369 52.497 53.050 -0.307 0.000 0.940 154 N CB 1.616 40.050 38.487 -0.089 0.000 1.133 154 N HN 0.488 nan 8.380 nan 0.000 0.506 155 L N 2.635 123.301 121.223 -0.929 0.000 2.462 155 L HA 0.045 4.385 4.340 0.000 0.000 0.272 155 L C 0.113 176.785 176.870 -0.331 0.000 1.166 155 L CA 0.328 54.676 54.840 -0.819 0.000 0.880 155 L CB 0.297 42.036 42.059 -0.534 0.000 1.142 155 L HN 0.375 nan 8.230 nan 0.000 0.473 156 Q N 4.223 123.885 119.800 -0.229 0.000 2.360 156 Q HA 0.232 4.572 4.340 0.000 0.000 0.254 156 Q C -0.482 175.444 176.000 -0.123 0.000 0.975 156 Q CA -0.608 55.004 55.803 -0.319 0.000 0.912 156 Q CB 0.707 28.987 28.738 -0.763 0.000 1.212 156 Q HN 0.655 nan 8.270 nan 0.000 0.452 157 N N 1.320 119.965 118.700 -0.092 0.000 2.492 157 N HA 0.029 4.769 4.740 0.000 0.000 0.262 157 N C 0.828 176.322 175.510 -0.028 0.000 1.202 157 N CA 1.531 54.561 53.050 -0.033 0.000 0.926 157 N CB 0.714 39.185 38.487 -0.026 0.000 1.078 157 N HN 0.854 nan 8.380 nan 0.000 0.454 158 G N 1.772 110.568 108.800 -0.007 0.000 2.168 158 G HA2 -0.229 3.731 3.960 0.000 0.000 0.257 158 G HA3 -0.229 3.731 3.960 0.000 0.000 0.257 158 G C -0.263 174.630 174.900 -0.012 0.000 0.997 158 G CA 0.197 45.292 45.100 -0.010 0.000 0.708 158 G HN 0.630 nan 8.290 nan 0.000 0.520 159 E N 0.802 121.001 120.200 -0.002 0.000 2.156 159 E HA 0.318 4.668 4.350 0.000 0.000 0.279 159 E C 0.454 177.091 176.600 0.061 0.000 0.965 159 E CA -0.517 55.907 56.400 0.040 0.000 0.789 159 E CB 0.846 30.547 29.700 0.001 0.000 1.098 159 E HN 0.529 nan 8.360 nan 0.000 0.397 160 E N 1.294 121.519 120.200 0.042 0.000 2.493 160 E HA 0.169 4.520 4.350 0.000 0.000 0.255 160 E C -0.717 175.890 176.600 0.012 0.000 0.999 160 E CA 0.187 56.586 56.400 -0.002 0.000 0.934 160 E CB 0.534 30.251 29.700 0.029 0.000 0.940 160 E HN 0.361 nan 8.360 nan 0.000 0.473 161 A N 4.449 127.158 122.820 -0.186 0.000 2.646 161 A HA 0.148 4.468 4.320 0.000 0.000 0.312 161 A C -0.700 176.775 177.584 -0.182 0.000 1.245 161 A CA -0.623 51.233 52.037 -0.302 0.000 0.755 161 A CB 0.187 18.805 19.000 -0.636 0.000 1.132 161 A HN 0.807 nan 8.150 nan 0.000 0.458 162 H N 1.387 120.361 119.070 -0.160 0.000 2.897 162 H HA 0.405 4.961 4.556 0.000 0.000 0.347 162 H C -0.200 175.014 175.328 -0.191 0.000 1.068 162 H CA 1.312 57.284 56.048 -0.126 0.000 1.426 162 H CB 0.817 30.524 29.762 -0.091 0.000 1.410 162 H HN 0.861 nan 8.280 nan 0.000 0.597 163 V N 3.574 123.086 119.914 -0.671 0.000 2.969 163 V HA 0.751 4.871 4.120 0.000 0.000 0.304 163 V C -1.485 174.129 176.094 -0.800 0.000 1.192 163 V CA 0.029 61.991 62.300 -0.563 0.000 0.962 163 V CB 1.590 33.151 31.823 -0.436 0.000 1.045 163 V HN 1.154 nan 8.190 nan 0.000 0.428 164 A N 6.519 129.068 122.820 -0.451 0.000 2.365 164 A HA 0.983 5.303 4.320 0.000 0.000 0.318 164 A C -0.988 176.445 177.584 -0.252 0.000 1.091 164 A CA -0.721 51.094 52.037 -0.371 0.000 0.763 164 A CB 1.401 20.280 19.000 -0.202 0.000 1.248 164 A HN 1.075 nan 8.150 nan 0.000 0.442 165 I N 1.491 121.914 120.570 -0.244 0.000 2.607 165 I HA 0.530 4.700 4.170 0.000 0.000 0.290 165 I C -0.155 175.886 176.117 -0.126 0.000 1.129 165 I CA -0.205 61.009 61.300 -0.144 0.000 1.042 165 I CB 2.641 40.550 38.000 -0.151 0.000 1.242 165 I HN 0.830 nan 8.210 nan 0.000 0.421 166 S N 4.598 120.218 115.700 -0.134 0.000 2.596 166 S HA 0.748 5.219 4.470 0.000 0.000 0.270 166 S C -1.329 173.096 174.600 -0.291 0.000 1.155 166 S CA -0.793 57.248 58.200 -0.266 0.000 0.827 166 S CB 2.506 65.591 63.200 -0.190 0.000 1.130 166 S HN 0.510 nan 8.310 nan 0.000 0.467 167 F N 1.968 121.488 119.950 -0.718 0.000 2.585 167 F HA 0.508 5.035 4.527 0.000 0.000 0.319 167 F C -0.844 174.750 175.800 -0.342 0.000 1.165 167 F CA -0.564 57.108 58.000 -0.548 0.000 0.949 167 F CB 1.520 40.055 39.000 -0.775 0.000 1.218 167 F HN 0.764 nan 8.300 nan 0.000 0.453 168 N N 4.471 122.677 118.700 -0.823 0.000 2.411 168 N HA 0.264 5.004 4.740 0.000 0.000 0.259 168 N C 0.684 175.659 175.510 -0.891 0.000 1.103 168 N CA 0.674 53.334 53.050 -0.650 0.000 0.954 168 N CB 1.935 40.190 38.487 -0.387 0.000 1.085 168 N HN 0.920 nan 8.380 nan 0.000 0.485 169 A N 3.017 125.560 122.820 -0.462 0.000 1.930 169 A HA -0.146 4.174 4.320 0.000 0.000 0.217 169 A C 2.010 179.499 177.584 -0.159 0.000 1.175 169 A CA 2.064 53.981 52.037 -0.200 0.000 0.627 169 A CB -0.682 18.344 19.000 0.044 0.000 0.815 169 A HN 0.777 nan 8.150 nan 0.000 0.443 170 T N -1.912 112.550 114.554 -0.154 0.000 2.668 170 T HA -0.160 4.190 4.350 0.000 0.000 0.258 170 T C 1.970 176.590 174.700 -0.133 0.000 1.051 170 T CA 2.153 64.189 62.100 -0.106 0.000 1.155 170 T CB -1.404 67.414 68.868 -0.083 0.000 0.864 170 T HN 0.607 nan 8.240 nan 0.000 0.413 171 T N -0.080 114.366 114.554 -0.180 0.000 3.085 171 T HA 0.018 4.368 4.350 0.000 0.000 0.263 171 T C 0.949 175.527 174.700 -0.203 0.000 1.127 171 T CA 0.832 62.835 62.100 -0.162 0.000 1.103 171 T CB -1.260 67.517 68.868 -0.152 0.000 0.921 171 T HN 0.735 nan 8.240 nan 0.000 0.510 172 N N -0.296 118.198 118.700 -0.343 0.000 2.714 172 N HA -0.186 4.554 4.740 0.000 0.000 0.253 172 N C -0.549 174.771 175.510 -0.316 0.000 1.024 172 N CA 0.198 52.996 53.050 -0.419 0.000 0.726 172 N CB -1.245 37.195 38.487 -0.078 0.000 0.908 172 N HN 0.507 nan 8.380 nan 0.000 0.542 173 V N 1.268 120.918 119.914 -0.440 0.000 2.540 173 V HA 0.667 4.787 4.120 0.000 0.000 0.302 173 V C -0.010 176.002 176.094 -0.137 0.000 1.035 173 V CA -0.922 61.269 62.300 -0.182 0.000 0.873 173 V CB 1.596 33.346 31.823 -0.123 0.000 0.992 173 V HN 0.304 nan 8.190 nan 0.000 0.428 174 L N 5.734 127.034 121.223 0.128 0.000 2.490 174 L HA 0.914 5.254 4.340 0.000 0.000 0.245 174 L C 0.168 177.065 176.870 0.044 0.000 1.185 174 L CA 0.854 55.800 54.840 0.176 0.000 0.813 174 L CB 1.596 43.798 42.059 0.239 0.000 1.233 174 L HN 1.238 nan 8.230 nan 0.000 0.489 175 S N -0.321 115.398 115.700 0.030 0.000 2.680 175 S HA 0.626 5.096 4.470 0.000 0.000 0.284 175 S C -1.407 173.188 174.600 -0.009 0.000 1.055 175 S CA -0.943 57.256 58.200 -0.000 0.000 0.849 175 S CB 0.457 63.639 63.200 -0.031 0.000 1.068 175 S HN 0.509 nan 8.310 nan 0.000 0.453 176 V N 0.848 120.753 119.914 -0.015 0.000 2.962 176 V HA 0.885 5.005 4.120 0.000 0.000 0.313 176 V C -0.646 175.431 176.094 -0.027 0.000 1.099 176 V CA -0.490 61.797 62.300 -0.022 0.000 0.971 176 V CB 2.427 34.237 31.823 -0.022 0.000 1.028 176 V HN 1.104 nan 8.190 nan 0.000 0.430 177 T N 4.259 118.792 114.554 -0.035 0.000 3.011 177 T HA 0.549 4.899 4.350 0.000 0.000 0.303 177 T C -1.179 173.502 174.700 -0.032 0.000 0.997 177 T CA -0.265 61.819 62.100 -0.027 0.000 1.007 177 T CB 1.349 70.200 68.868 -0.029 0.000 1.017 177 T HN 0.525 nan 8.240 nan 0.000 0.443 178 L N 4.649 125.858 121.223 -0.023 0.000 2.331 178 L HA 0.907 5.247 4.340 0.000 0.000 0.275 178 L C -1.790 175.022 176.870 -0.097 0.000 1.022 178 L CA -0.595 54.197 54.840 -0.080 0.000 0.812 178 L CB 1.033 43.016 42.059 -0.127 0.000 1.257 178 L HN 0.634 nan 8.230 nan 0.000 0.435 179 L N 4.487 125.613 121.223 -0.161 0.000 2.455 179 L HA 0.504 4.844 4.340 0.000 0.000 0.264 179 L C -1.419 175.312 176.870 -0.232 0.000 0.968 179 L CA -0.411 54.365 54.840 -0.107 0.000 0.827 179 L CB 2.125 44.179 42.059 -0.009 0.000 1.317 179 L HN 0.547 nan 8.230 nan 0.000 0.407 180 Y N 1.131 121.476 120.300 0.075 0.000 2.487 180 Y HA 0.378 4.928 4.550 0.000 0.000 0.337 180 Y C -1.397 174.519 175.900 0.028 0.000 1.076 180 Y CA -1.541 56.590 58.100 0.052 0.000 1.115 180 Y CB 1.214 39.718 38.460 0.074 0.000 1.235 180 Y HN 0.457 nan 8.280 nan 0.000 0.468 181 P HA -0.155 nan 4.420 nan 0.000 0.217 181 P C -0.575 176.779 177.300 0.091 0.000 1.151 181 P CA 1.634 64.794 63.100 0.101 0.000 0.849 181 P CB 0.290 32.034 31.700 0.073 0.000 0.787 182 N N 0.000 118.765 118.700 0.108 0.000 1.763 182 N HA 0.000 4.740 4.740 0.000 0.000 0.220 182 N CA 0.000 53.088 53.050 0.063 0.000 0.885 182 N CB 0.000 38.494 38.487 0.011 0.000 1.341 182 N HN 0.000 nan 8.380 nan 0.000 0.667