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 2ox3_1_A DATA FIRST_RESID 2 DATA SEQUENCE KTLGEFIVEK QHEFSHATGE LTALLSAIKL GAKIIHRDIN KAGLXXXXXX DATA SEQUENCE XXXXXXXXXX XQKLDLFANE KLKAALKARD IVAGIASEEE DEIVVFEGCE DATA SEQUENCE HAKYVVLXDP LDGSSNIDVN VSVGTIFSIY RRVTPVGTPV TEEDFLQPGN DATA SEQUENCE KQVAAGYVVY GSSTXLVYTT GCGVHAFTYD PSLGVFCLCQ ERXRFPEKGK DATA SEQUENCE TYSINEGNYI KFPNGVKKYI KFCQEEDKST NRPYTSRYIG SLVADFHRNL DATA SEQUENCE LKGGIYLYPS TASHPDGKLR LLYECNPXAF LAEQAGGKAS DGKERILDII DATA SEQUENCE PETLHQRRSF FVGNDHXVED VERFIREFPD A 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.719 176.600 0.198 0.000 0.988 2 K CA 0.000 56.368 56.287 0.136 0.000 0.838 2 K CB 0.000 32.600 32.500 0.167 0.000 1.064 3 T N 0.731 115.400 114.554 0.191 0.000 2.816 3 T HA 0.173 4.545 4.350 0.038 0.000 0.282 3 T C 1.245 176.108 174.700 0.270 0.000 0.993 3 T CA -0.671 61.558 62.100 0.215 0.000 0.994 3 T CB 0.883 69.829 68.868 0.131 0.000 1.025 3 T HN 0.519 nan 8.240 nan 0.000 0.529 4 L N 1.823 123.119 121.223 0.121 0.000 2.017 4 L HA 0.188 4.551 4.340 0.038 0.000 0.208 4 L C 2.584 179.405 176.870 -0.082 0.000 1.073 4 L CA 2.557 57.219 54.840 -0.297 0.000 0.745 4 L CB -1.464 40.195 42.059 -0.667 0.000 0.894 4 L HN 0.948 nan 8.230 nan 0.000 0.432 5 G N -1.308 107.465 108.800 -0.046 0.000 2.432 5 G HA2 -0.230 3.753 3.960 0.038 0.000 0.219 5 G HA3 -0.230 3.753 3.960 0.038 0.000 0.219 5 G C 1.433 176.352 174.900 0.031 0.000 1.135 5 G CA 0.803 45.885 45.100 -0.030 0.000 0.767 5 G HN 0.573 nan 8.290 nan 0.000 0.550 6 E N -0.817 119.436 120.200 0.088 0.000 2.216 6 E HA 0.033 4.406 4.350 0.038 0.000 0.192 6 E C 1.886 178.561 176.600 0.126 0.000 0.988 6 E CA 0.096 56.550 56.400 0.092 0.000 0.834 6 E CB -0.087 29.674 29.700 0.103 0.000 0.772 6 E HN 0.499 nan 8.360 nan 0.000 0.479 7 F N 1.307 121.297 119.950 0.067 0.000 2.234 7 F HA -0.124 4.427 4.527 0.039 0.000 0.296 7 F C 1.879 177.706 175.800 0.044 0.000 1.089 7 F CA 0.760 58.818 58.000 0.096 0.000 1.343 7 F CB 0.156 39.320 39.000 0.273 0.000 1.040 7 F HN -0.085 nan 8.300 nan 0.000 0.498 8 I N -0.065 120.592 120.570 0.144 0.000 2.163 8 I HA -0.246 3.947 4.170 0.038 0.000 0.243 8 I C 2.459 178.539 176.117 -0.061 0.000 1.085 8 I CA 1.187 62.503 61.300 0.026 0.000 1.347 8 I CB -1.562 36.414 38.000 -0.040 0.000 1.044 8 I HN 0.030 nan 8.210 nan 0.000 0.408 9 V N 0.927 120.811 119.914 -0.049 0.000 2.343 9 V HA -0.261 3.882 4.120 0.038 0.000 0.247 9 V C 2.574 178.610 176.094 -0.096 0.000 1.051 9 V CA 2.011 64.278 62.300 -0.055 0.000 1.036 9 V CB -0.717 31.088 31.823 -0.030 0.000 0.654 9 V HN 0.489 nan 8.190 nan 0.000 0.451 10 E N 0.294 120.408 120.200 -0.143 0.000 2.150 10 E HA -0.185 4.188 4.350 0.038 0.000 0.193 10 E C 0.812 177.261 176.600 -0.251 0.000 0.985 10 E CA 0.739 57.026 56.400 -0.188 0.000 0.814 10 E CB 0.147 29.726 29.700 -0.202 0.000 0.752 10 E HN 0.346 nan 8.360 nan 0.000 0.466 11 K N 1.535 121.732 120.400 -0.338 0.000 2.997 11 K HA 0.109 4.452 4.320 0.038 0.000 0.249 11 K C 0.643 177.189 176.600 -0.090 0.000 1.284 11 K CA 0.001 56.132 56.287 -0.260 0.000 1.245 11 K CB 0.578 32.826 32.500 -0.420 0.000 1.670 11 K HN 0.290 nan 8.250 nan 0.000 0.385 12 Q N -0.134 119.601 119.800 -0.109 0.000 2.152 12 Q HA -0.179 4.184 4.340 0.038 0.000 0.206 12 Q C 1.196 177.263 176.000 0.111 0.000 0.985 12 Q CA 1.351 57.128 55.803 -0.043 0.000 0.863 12 Q CB -0.051 28.603 28.738 -0.139 0.000 0.904 12 Q HN 0.522 nan 8.270 nan 0.000 0.422 13 H N 0.720 119.915 119.070 0.209 0.000 2.489 13 H HA -0.012 4.567 4.556 0.038 0.000 0.295 13 H C 0.452 175.800 175.328 0.033 0.000 1.082 13 H CA 0.791 57.018 56.048 0.299 0.000 1.295 13 H CB -0.023 29.861 29.762 0.204 0.000 1.380 13 H HN 0.398 nan 8.280 nan 0.000 0.548 14 E N -0.349 119.950 120.200 0.166 0.000 2.376 14 E HA 0.033 4.406 4.350 0.038 0.000 0.254 14 E C -0.117 176.573 176.600 0.151 0.000 1.213 14 E CA -0.729 55.762 56.400 0.152 0.000 0.945 14 E CB 0.681 30.529 29.700 0.246 0.000 1.057 14 E HN 0.022 nan 8.360 nan 0.000 0.479 15 F N 1.605 121.562 119.950 0.011 0.000 3.048 15 F HA -0.333 4.219 4.527 0.041 0.000 0.269 15 F C 0.880 176.653 175.800 -0.046 0.000 0.960 15 F CA 1.219 59.229 58.000 0.017 0.000 0.909 15 F CB -1.678 37.345 39.000 0.038 0.000 0.837 15 F HN 0.490 nan 8.300 nan 0.000 0.768 16 S N 0.479 116.022 115.700 -0.262 0.000 3.445 16 S HA -0.321 4.172 4.470 0.038 0.000 0.319 16 S C 0.654 175.116 174.600 -0.229 0.000 1.209 16 S CA 1.688 59.691 58.200 -0.328 0.000 0.934 16 S CB -1.661 61.400 63.200 -0.232 0.000 0.999 16 S HN 1.356 nan 8.310 nan 0.000 0.582 17 H N -3.405 115.738 119.070 0.122 0.000 3.211 17 H HA -0.240 4.339 4.556 0.038 0.000 0.240 17 H C 0.670 176.072 175.328 0.123 0.000 1.148 17 H CA 1.309 57.423 56.048 0.110 0.000 1.160 17 H CB -2.116 27.692 29.762 0.075 0.000 1.232 17 H HN 1.053 nan 8.280 nan 0.000 0.321 18 A N 1.226 124.185 122.820 0.231 0.000 3.019 18 A HA 0.269 4.612 4.320 0.038 0.000 0.262 18 A C 1.791 179.558 177.584 0.304 0.000 1.509 18 A CA 0.566 52.761 52.037 0.262 0.000 1.159 18 A CB -0.454 18.710 19.000 0.274 0.000 1.042 18 A HN 0.356 nan 8.150 nan 0.000 0.641 19 T N 0.268 114.944 114.554 0.203 0.000 2.653 19 T HA -0.266 4.107 4.350 0.038 0.000 0.267 19 T C 2.088 176.820 174.700 0.053 0.000 1.037 19 T CA 2.257 64.422 62.100 0.109 0.000 1.159 19 T CB -0.379 68.524 68.868 0.059 0.000 0.859 19 T HN 0.697 nan 8.240 nan 0.000 0.449 20 G N 0.891 109.733 108.800 0.069 0.000 2.469 20 G HA2 -0.244 3.739 3.960 0.038 0.000 0.219 20 G HA3 -0.244 3.739 3.960 0.038 0.000 0.219 20 G C 1.461 176.379 174.900 0.030 0.000 1.150 20 G CA 1.026 46.151 45.100 0.041 0.000 0.763 20 G HN 0.558 nan 8.290 nan 0.000 0.561 21 E N -0.519 119.740 120.200 0.098 0.000 2.072 21 E HA -0.021 4.352 4.350 0.038 0.000 0.190 21 E C 2.361 178.865 176.600 -0.161 0.000 0.982 21 E CA 0.436 56.887 56.400 0.084 0.000 0.803 21 E CB -0.154 29.754 29.700 0.346 0.000 0.755 21 E HN 0.322 nan 8.360 nan 0.000 0.453 22 L N 0.987 122.032 121.223 -0.296 0.000 2.083 22 L HA -0.168 4.195 4.340 0.038 0.000 0.209 22 L C 2.143 178.751 176.870 -0.437 0.000 1.083 22 L CA 1.838 56.270 54.840 -0.679 0.000 0.752 22 L CB -0.612 41.016 42.059 -0.719 0.000 0.899 22 L HN 0.048 nan 8.230 nan 0.000 0.433 23 T N -0.326 114.072 114.554 -0.261 0.000 2.746 23 T HA -0.136 4.237 4.350 0.038 0.000 0.267 23 T C 1.900 176.475 174.700 -0.207 0.000 1.039 23 T CA 1.292 63.264 62.100 -0.214 0.000 1.142 23 T CB -0.468 68.325 68.868 -0.125 0.000 0.866 23 T HN 0.527 nan 8.240 nan 0.000 0.444 24 A N 1.194 123.915 122.820 -0.165 0.000 1.902 24 A HA 0.030 4.372 4.320 0.038 0.000 0.217 24 A C 2.306 179.777 177.584 -0.189 0.000 1.181 24 A CA 1.123 53.079 52.037 -0.135 0.000 0.623 24 A CB -0.811 18.148 19.000 -0.068 0.000 0.818 24 A HN 0.457 nan 8.150 nan 0.000 0.443 25 L N -0.799 120.268 121.223 -0.260 0.000 1.994 25 L HA -0.186 4.177 4.340 0.038 0.000 0.208 25 L C 2.571 179.216 176.870 -0.376 0.000 1.071 25 L CA 1.338 55.992 54.840 -0.310 0.000 0.745 25 L CB -0.602 41.207 42.059 -0.417 0.000 0.892 25 L HN 0.359 nan 8.230 nan 0.000 0.431 26 L N -1.190 119.767 121.223 -0.443 0.000 2.201 26 L HA -0.139 4.224 4.340 0.038 0.000 0.212 26 L C 2.689 179.318 176.870 -0.402 0.000 1.105 26 L CA 0.579 55.113 54.840 -0.510 0.000 0.775 26 L CB -0.371 41.330 42.059 -0.597 0.000 0.913 26 L HN 0.177 nan 8.230 nan 0.000 0.440 27 S N 0.001 115.522 115.700 -0.299 0.000 2.368 27 S HA -0.195 4.298 4.470 0.038 0.000 0.225 27 S C 2.215 176.696 174.600 -0.198 0.000 1.030 27 S CA 1.285 59.357 58.200 -0.213 0.000 0.999 27 S CB -0.213 62.896 63.200 -0.152 0.000 0.844 27 S HN 0.518 nan 8.310 nan 0.000 0.459 28 A N 1.888 124.582 122.820 -0.210 0.000 1.877 28 A HA -0.067 4.276 4.320 0.038 0.000 0.216 28 A C 1.999 179.449 177.584 -0.223 0.000 1.186 28 A CA 1.188 53.115 52.037 -0.184 0.000 0.620 28 A CB -0.635 18.267 19.000 -0.164 0.000 0.822 28 A HN 0.400 nan 8.150 nan 0.000 0.443 29 I N 1.002 121.369 120.570 -0.339 0.000 2.127 29 I HA -0.297 3.896 4.170 0.038 0.000 0.241 29 I C 2.542 178.472 176.117 -0.312 0.000 1.075 29 I CA 2.334 63.382 61.300 -0.419 0.000 1.334 29 I CB -1.310 36.232 38.000 -0.763 0.000 1.040 29 I HN 0.633 nan 8.210 nan 0.000 0.405 30 K N 1.140 121.339 120.400 -0.336 0.000 2.147 30 K HA -0.193 4.149 4.320 0.038 0.000 0.205 30 K C 2.194 178.759 176.600 -0.058 0.000 1.049 30 K CA 1.265 57.395 56.287 -0.263 0.000 0.936 30 K CB -0.660 31.636 32.500 -0.341 0.000 0.722 30 K HN 0.188 nan 8.250 nan 0.000 0.446 31 L N 1.790 122.965 121.223 -0.080 0.000 2.027 31 L HA 0.049 4.411 4.340 0.038 0.000 0.206 31 L C 2.385 179.235 176.870 -0.034 0.000 1.074 31 L CA 2.230 57.048 54.840 -0.037 0.000 0.745 31 L CB -0.971 41.052 42.059 -0.060 0.000 0.898 31 L HN 0.327 nan 8.230 nan 0.000 0.433 32 G N -0.982 107.778 108.800 -0.066 0.000 2.418 32 G HA2 -0.258 3.725 3.960 0.038 0.000 0.217 32 G HA3 -0.258 3.725 3.960 0.038 0.000 0.217 32 G C 1.605 176.522 174.900 0.029 0.000 1.158 32 G CA 0.805 45.872 45.100 -0.054 0.000 0.771 32 G HN 0.646 nan 8.290 nan 0.000 0.545 33 A N 0.686 123.544 122.820 0.062 0.000 1.933 33 A HA -0.009 4.334 4.320 0.038 0.000 0.218 33 A C 2.308 180.043 177.584 0.253 0.000 1.175 33 A CA 1.949 54.123 52.037 0.228 0.000 0.628 33 A CB -0.314 18.758 19.000 0.121 0.000 0.814 33 A HN 0.390 nan 8.150 nan 0.000 0.444 34 K N -0.599 119.872 120.400 0.119 0.000 2.057 34 K HA 0.007 4.350 4.320 0.038 0.000 0.206 34 K C 1.791 178.427 176.600 0.059 0.000 1.050 34 K CA 1.373 57.674 56.287 0.024 0.000 0.935 34 K CB -0.301 32.188 32.500 -0.017 0.000 0.715 34 K HN 0.534 nan 8.250 nan 0.000 0.439 35 I N 0.973 121.574 120.570 0.052 0.000 2.202 35 I HA -0.270 3.922 4.170 0.038 0.000 0.242 35 I C 2.227 178.419 176.117 0.124 0.000 1.091 35 I CA 1.245 62.581 61.300 0.059 0.000 1.368 35 I CB -0.224 37.766 38.000 -0.016 0.000 1.058 35 I HN 0.089 nan 8.210 nan 0.000 0.410 36 I N 0.118 120.744 120.570 0.092 0.000 2.179 36 I HA -0.341 3.852 4.170 0.038 0.000 0.242 36 I C 2.730 178.803 176.117 -0.072 0.000 1.088 36 I CA 1.569 62.904 61.300 0.058 0.000 1.357 36 I CB -0.663 37.290 38.000 -0.079 0.000 1.051 36 I HN 0.315 nan 8.210 nan 0.000 0.409 37 H N 1.555 120.552 119.070 -0.122 0.000 2.353 37 H HA -0.240 4.327 4.556 0.019 0.000 0.298 37 H C 2.327 177.621 175.328 -0.057 0.000 1.103 37 H CA 2.073 58.071 56.048 -0.084 0.000 1.293 37 H CB -0.210 29.584 29.762 0.055 0.000 1.372 37 H HN 0.134 nan 8.280 nan 0.000 0.501 38 R N -0.131 120.241 120.500 -0.213 0.000 2.081 38 R HA -0.138 4.225 4.340 0.038 0.000 0.235 38 R C 1.497 177.682 176.300 -0.191 0.000 1.131 38 R CA 2.125 58.080 56.100 -0.242 0.000 0.960 38 R CB -0.207 30.045 30.300 -0.080 0.000 0.856 38 R HN 0.395 nan 8.270 nan 0.000 0.436 39 D N -0.160 120.165 120.400 -0.125 0.000 2.183 39 D HA -0.039 4.624 4.640 0.038 0.000 0.203 39 D C 1.770 177.953 176.300 -0.195 0.000 0.969 39 D CA 0.963 54.841 54.000 -0.204 0.000 0.842 39 D CB 0.140 40.726 40.800 -0.357 0.000 0.957 39 D HN 0.285 nan 8.370 nan 0.000 0.484 40 I N 0.138 120.601 120.570 -0.179 0.000 2.333 40 I HA -0.147 4.045 4.170 0.038 0.000 0.246 40 I C 1.914 177.964 176.117 -0.111 0.000 1.106 40 I CA 0.668 61.880 61.300 -0.146 0.000 1.411 40 I CB -0.225 37.673 38.000 -0.170 0.000 1.082 40 I HN 0.013 nan 8.210 nan 0.000 0.420 41 N N 1.196 119.797 118.700 -0.165 0.000 2.609 41 N HA -0.083 4.680 4.740 0.038 0.000 0.190 41 N C 0.309 175.755 175.510 -0.107 0.000 1.157 41 N CA 0.532 53.501 53.050 -0.134 0.000 0.918 41 N CB 0.255 38.563 38.487 -0.298 0.000 0.978 41 N HN 0.287 nan 8.380 nan 0.000 0.448 42 K N -0.574 119.755 120.400 -0.117 0.000 3.209 42 K HA 0.210 4.553 4.320 0.038 0.000 0.202 42 K C 0.033 176.574 176.600 -0.098 0.000 1.109 42 K CA -0.246 55.984 56.287 -0.096 0.000 0.968 42 K CB 1.105 33.544 32.500 -0.102 0.000 0.732 42 K HN 0.006 nan 8.250 nan 0.000 0.450 43 A N 0.515 123.282 122.820 -0.087 0.000 1.897 43 A HA -0.002 4.341 4.320 0.038 0.000 0.215 43 A C 2.051 179.595 177.584 -0.066 0.000 1.181 43 A CA 1.908 53.893 52.037 -0.086 0.000 0.620 43 A CB -0.548 18.410 19.000 -0.070 0.000 0.821 43 A HN 0.467 nan 8.150 nan 0.000 0.443 44 G N 0.188 108.959 108.800 -0.049 0.000 2.421 44 G HA2 0.004 3.987 3.960 0.038 0.000 0.216 44 G HA3 0.004 3.987 3.960 0.038 0.000 0.216 44 G C 0.946 175.821 174.900 -0.042 0.000 1.171 44 G CA 0.732 45.810 45.100 -0.038 0.000 0.775 44 G HN 0.444 nan 8.290 nan 0.000 0.543 64 K N 0.122 120.529 120.400 0.011 0.000 3.080 64 K HA 0.211 4.554 4.320 0.038 0.000 0.200 64 K C 0.862 177.482 176.600 0.034 0.000 1.741 64 K CA 0.644 56.937 56.287 0.010 0.000 1.386 64 K CB 0.023 32.512 32.500 -0.018 0.000 2.059 64 K HN 0.182 nan 8.250 nan 0.000 0.612 65 L N 2.752 123.988 121.223 0.022 0.000 2.418 65 L HA 0.087 4.450 4.340 0.038 0.000 0.218 65 L C 1.355 178.289 176.870 0.106 0.000 1.125 65 L CA 1.630 56.507 54.840 0.061 0.000 0.835 65 L CB -0.170 41.889 42.059 -0.000 0.000 0.953 65 L HN 0.147 nan 8.230 nan 0.000 0.454 66 D N -0.486 119.949 120.400 0.060 0.000 2.097 66 D HA -0.197 4.466 4.640 0.038 0.000 0.195 66 D C 2.069 178.399 176.300 0.050 0.000 0.989 66 D CA 1.422 55.448 54.000 0.044 0.000 0.827 66 D CB 0.023 40.835 40.800 0.020 0.000 0.966 66 D HN 0.308 nan 8.370 nan 0.000 0.456 67 L N 0.242 121.502 121.223 0.062 0.000 2.056 67 L HA -0.092 4.271 4.340 0.038 0.000 0.207 67 L C 2.101 179.024 176.870 0.088 0.000 1.078 67 L CA 1.262 56.136 54.840 0.058 0.000 0.749 67 L CB -0.683 41.410 42.059 0.056 0.000 0.901 67 L HN -0.093 nan 8.230 nan 0.000 0.433 68 F N 0.281 120.216 119.950 -0.026 0.000 2.113 68 F HA -0.106 4.440 4.527 0.033 0.000 0.297 68 F C 2.286 178.069 175.800 -0.027 0.000 1.103 68 F CA 1.511 59.493 58.000 -0.029 0.000 1.248 68 F CB -0.626 38.349 39.000 -0.041 0.000 0.999 68 F HN 0.129 nan 8.300 nan 0.000 0.475 69 A N 0.145 122.986 122.820 0.036 0.000 1.902 69 A HA -0.230 4.113 4.320 0.038 0.000 0.217 69 A C 2.023 179.550 177.584 -0.096 0.000 1.181 69 A CA 1.891 53.889 52.037 -0.065 0.000 0.623 69 A CB -1.249 17.774 19.000 0.038 0.000 0.818 69 A HN 0.550 nan 8.150 nan 0.000 0.443 70 N N -0.234 118.439 118.700 -0.045 0.000 2.043 70 N HA -0.182 4.581 4.740 0.038 0.000 0.193 70 N C 1.692 177.166 175.510 -0.062 0.000 1.037 70 N CA 1.916 54.944 53.050 -0.038 0.000 0.851 70 N CB -0.181 38.293 38.487 -0.021 0.000 1.027 70 N HN 0.391 nan 8.380 nan 0.000 0.422 71 E N 0.477 120.621 120.200 -0.094 0.000 2.051 71 E HA -0.139 4.234 4.350 0.038 0.000 0.192 71 E C 1.844 178.348 176.600 -0.161 0.000 0.991 71 E CA 0.871 57.209 56.400 -0.104 0.000 0.799 71 E CB -0.208 29.431 29.700 -0.102 0.000 0.748 71 E HN 0.375 nan 8.360 nan 0.000 0.449 72 K N 0.685 120.908 120.400 -0.295 0.000 2.063 72 K HA -0.078 4.265 4.320 0.038 0.000 0.208 72 K C 2.423 178.920 176.600 -0.172 0.000 1.048 72 K CA 0.686 56.790 56.287 -0.306 0.000 0.928 72 K CB -0.616 31.582 32.500 -0.503 0.000 0.713 72 K HN 0.194 nan 8.250 nan 0.000 0.442 73 L N 0.791 121.940 121.223 -0.124 0.000 2.093 73 L HA -0.155 4.207 4.340 0.038 0.000 0.208 73 L C 2.414 179.275 176.870 -0.015 0.000 1.085 73 L CA 1.240 56.041 54.840 -0.064 0.000 0.755 73 L CB -0.265 41.777 42.059 -0.028 0.000 0.904 73 L HN 0.151 nan 8.230 nan 0.000 0.435 74 K N 0.049 120.459 120.400 0.016 0.000 2.002 74 K HA -0.149 4.194 4.320 0.038 0.000 0.209 74 K C 2.250 178.856 176.600 0.011 0.000 1.048 74 K CA 1.465 57.826 56.287 0.124 0.000 0.930 74 K CB -0.332 32.250 32.500 0.137 0.000 0.714 74 K HN 0.262 nan 8.250 nan 0.000 0.438 75 A N 1.419 124.194 122.820 -0.074 0.000 1.908 75 A HA -0.154 4.189 4.320 0.038 0.000 0.218 75 A C 2.361 179.846 177.584 -0.166 0.000 1.181 75 A CA 1.980 53.929 52.037 -0.145 0.000 0.627 75 A CB -0.796 18.131 19.000 -0.121 0.000 0.818 75 A HN 0.358 nan 8.150 nan 0.000 0.445 76 A N -0.411 122.334 122.820 -0.126 0.000 1.902 76 A HA -0.011 4.332 4.320 0.038 0.000 0.217 76 A C 2.170 179.682 177.584 -0.121 0.000 1.181 76 A CA 1.454 53.420 52.037 -0.119 0.000 0.623 76 A CB -0.564 18.370 19.000 -0.109 0.000 0.818 76 A HN 0.468 nan 8.150 nan 0.000 0.443 77 L N -0.759 120.411 121.223 -0.087 0.000 2.093 77 L HA -0.170 4.193 4.340 0.038 0.000 0.208 77 L C 2.620 179.403 176.870 -0.145 0.000 1.085 77 L CA 1.859 56.684 54.840 -0.025 0.000 0.755 77 L CB -0.330 41.824 42.059 0.157 0.000 0.904 77 L HN 0.484 nan 8.230 nan 0.000 0.435 78 K N 0.512 120.623 120.400 -0.482 0.000 2.097 78 K HA -0.127 4.216 4.320 0.038 0.000 0.205 78 K C 2.035 178.414 176.600 -0.368 0.000 1.050 78 K CA 1.148 56.926 56.287 -0.848 0.000 0.938 78 K CB -0.052 31.713 32.500 -1.225 0.000 0.718 78 K HN 0.236 nan 8.250 nan 0.000 0.442 79 A N 1.066 123.739 122.820 -0.246 0.000 2.121 79 A HA -0.060 4.283 4.320 0.038 0.000 0.218 79 A C 1.671 179.201 177.584 -0.090 0.000 1.154 79 A CA 0.829 52.779 52.037 -0.145 0.000 0.679 79 A CB -0.224 18.705 19.000 -0.119 0.000 0.795 79 A HN 0.189 nan 8.150 nan 0.000 0.458 80 R N -0.605 119.846 120.500 -0.081 0.000 2.297 80 R HA 0.010 4.373 4.340 0.038 0.000 0.197 80 R C 0.033 176.338 176.300 0.008 0.000 0.943 80 R CA 0.690 56.767 56.100 -0.039 0.000 1.038 80 R CB -0.834 29.439 30.300 -0.046 0.000 0.957 80 R HN 0.588 nan 8.270 nan 0.000 0.484 81 D N 0.198 120.601 120.400 0.004 0.000 2.697 81 D HA -0.198 4.465 4.640 0.038 0.000 0.235 81 D C 0.390 176.779 176.300 0.150 0.000 1.167 81 D CA 0.428 54.475 54.000 0.079 0.000 0.656 81 D CB -0.758 40.114 40.800 0.120 0.000 1.025 81 D HN 0.219 nan 8.370 nan 0.000 0.419 82 I N -0.150 120.494 120.570 0.123 0.000 4.730 82 I HA 0.150 4.343 4.170 0.038 0.000 0.332 82 I C -0.236 176.017 176.117 0.226 0.000 1.299 82 I CA 0.365 61.770 61.300 0.177 0.000 1.294 82 I CB 0.937 39.003 38.000 0.109 0.000 1.317 82 I HN 0.008 nan 8.210 nan 0.000 0.457 83 V N 1.651 121.693 119.914 0.213 0.000 2.513 83 V HA 0.539 4.682 4.120 0.038 0.000 0.299 83 V C 1.241 177.495 176.094 0.266 0.000 1.035 83 V CA 0.060 62.523 62.300 0.271 0.000 0.889 83 V CB 1.414 33.431 31.823 0.323 0.000 0.988 83 V HN 0.196 nan 8.190 nan 0.000 0.440 84 A N 3.082 125.989 122.820 0.145 0.000 2.021 84 A HA 0.616 4.959 4.320 0.038 0.000 0.216 84 A C 1.033 178.613 177.584 -0.007 0.000 1.163 84 A CA 1.103 53.177 52.037 0.061 0.000 0.676 84 A CB -0.110 18.887 19.000 -0.005 0.000 0.818 84 A HN 1.361 nan 8.150 nan 0.000 0.453 85 G N -1.420 107.323 108.800 -0.095 0.000 2.466 85 G HA2 0.517 4.500 3.960 0.038 0.000 0.291 85 G HA3 0.517 4.500 3.960 0.038 0.000 0.291 85 G C -1.246 173.590 174.900 -0.107 0.000 1.460 85 G CA -0.080 44.801 45.100 -0.365 0.000 0.791 85 G HN 0.926 nan 8.290 nan 0.000 0.505 86 I N -2.049 118.346 120.570 -0.292 0.000 2.934 86 I HA 0.981 5.174 4.170 0.038 0.000 0.306 86 I C -0.139 175.826 176.117 -0.254 0.000 1.110 86 I CA -1.547 59.733 61.300 -0.033 0.000 1.019 86 I CB 2.357 40.333 38.000 -0.040 0.000 1.227 86 I HN 1.120 nan 8.210 nan 0.000 0.434 87 A N 2.665 125.417 122.820 -0.113 0.000 2.330 87 A HA 0.833 5.176 4.320 0.038 0.000 0.313 87 A C -0.641 177.033 177.584 0.151 0.000 1.124 87 A CA -0.477 51.457 52.037 -0.172 0.000 0.774 87 A CB 1.178 20.035 19.000 -0.237 0.000 1.198 87 A HN 0.855 nan 8.150 nan 0.000 0.465 88 S N 0.656 116.345 115.700 -0.019 0.000 2.536 88 S HA 0.348 4.841 4.470 0.038 0.000 0.298 88 S C 0.760 174.986 174.600 -0.625 0.000 1.083 88 S CA -0.264 57.813 58.200 -0.206 0.000 0.995 88 S CB 1.609 64.743 63.200 -0.110 0.000 1.058 88 S HN 0.816 nan 8.310 nan 0.000 0.488 89 E N 1.719 121.359 120.200 -0.932 0.000 2.338 89 E HA -0.094 4.279 4.350 0.038 0.000 0.197 89 E C 0.713 177.140 176.600 -0.289 0.000 1.007 89 E CA 1.081 56.943 56.400 -0.897 0.000 0.849 89 E CB 0.141 29.466 29.700 -0.624 0.000 0.774 89 E HN 0.620 nan 8.360 nan 0.000 0.506 90 E N 0.584 120.664 120.200 -0.201 0.000 2.442 90 E HA 0.032 4.405 4.350 0.038 0.000 0.195 90 E C -0.096 176.471 176.600 -0.056 0.000 1.030 90 E CA 0.402 56.746 56.400 -0.093 0.000 0.869 90 E CB 0.291 29.950 29.700 -0.068 0.000 0.857 90 E HN 0.359 nan 8.360 nan 0.000 0.505 91 E N 0.865 121.039 120.200 -0.043 0.000 2.207 91 E HA 0.151 4.524 4.350 0.038 0.000 0.270 91 E C 0.148 176.789 176.600 0.068 0.000 0.927 91 E CA -0.448 55.947 56.400 -0.009 0.000 0.799 91 E CB 1.734 31.415 29.700 -0.032 0.000 1.172 91 E HN -0.106 nan 8.360 nan 0.000 0.404 92 D N 1.012 121.416 120.400 0.006 0.000 2.103 92 D HA -0.073 4.590 4.640 0.038 0.000 0.199 92 D C 0.193 176.548 176.300 0.092 0.000 0.978 92 D CA 1.386 55.383 54.000 -0.005 0.000 0.829 92 D CB 0.626 41.395 40.800 -0.051 0.000 0.981 92 D HN 0.381 nan 8.370 nan 0.000 0.464 93 E N 0.449 120.662 120.200 0.021 0.000 2.285 93 E HA 0.356 4.729 4.350 0.038 0.000 0.254 93 E C 0.525 177.065 176.600 -0.101 0.000 1.011 93 E CA -0.823 55.563 56.400 -0.022 0.000 0.873 93 E CB 1.511 31.189 29.700 -0.037 0.000 1.229 93 E HN 0.137 nan 8.360 nan 0.000 0.422 94 I N -2.234 118.218 120.570 -0.198 0.000 2.764 94 I HA 0.360 4.553 4.170 0.038 0.000 0.294 94 I C -0.189 175.771 176.117 -0.261 0.000 1.045 94 I CA -0.961 60.101 61.300 -0.396 0.000 1.340 94 I CB 0.849 38.461 38.000 -0.646 0.000 1.436 94 I HN -0.059 nan 8.210 nan 0.000 0.567 95 V N 5.229 124.959 119.914 -0.306 0.000 2.357 95 V HA 0.296 4.439 4.120 0.038 0.000 0.284 95 V C 0.141 176.054 176.094 -0.301 0.000 1.018 95 V CA -0.641 61.522 62.300 -0.229 0.000 0.841 95 V CB 1.257 32.959 31.823 -0.203 0.000 0.991 95 V HN 0.560 nan 8.190 nan 0.000 0.437 96 V N 5.529 125.354 119.914 -0.149 0.000 2.383 96 V HA 0.385 4.527 4.120 0.038 0.000 0.275 96 V C -0.244 175.861 176.094 0.018 0.000 1.036 96 V CA -0.425 61.818 62.300 -0.095 0.000 0.889 96 V CB 1.029 32.849 31.823 -0.006 0.000 0.985 96 V HN 0.611 nan 8.190 nan 0.000 0.459 97 F N 3.132 123.099 119.950 0.028 0.000 2.434 97 F HA 0.269 4.819 4.527 0.038 0.000 0.358 97 F C 0.901 176.699 175.800 -0.003 0.000 1.136 97 F CA -0.942 57.063 58.000 0.008 0.000 1.157 97 F CB 0.129 39.129 39.000 0.001 0.000 1.167 97 F HN 0.569 nan 8.300 nan 0.000 0.539 98 E N 1.839 122.161 120.200 0.203 0.000 2.417 98 E HA 0.331 4.704 4.350 0.038 0.000 0.261 98 E C 1.168 177.821 176.600 0.089 0.000 1.000 98 E CA 0.898 57.364 56.400 0.110 0.000 0.919 98 E CB 0.270 30.018 29.700 0.080 0.000 0.955 98 E HN 0.918 nan 8.360 nan 0.000 0.455 99 G N 3.142 111.988 108.800 0.077 0.000 2.194 99 G HA2 -0.273 3.710 3.960 0.038 0.000 0.236 99 G HA3 -0.273 3.710 3.960 0.038 0.000 0.236 99 G C 0.599 175.545 174.900 0.078 0.000 0.987 99 G CA 0.100 45.251 45.100 0.085 0.000 0.635 99 G HN 0.626 nan 8.290 nan 0.000 0.520 100 C N 0.955 120.256 119.300 0.002 0.000 3.000 100 C HA 0.423 4.906 4.460 0.038 0.000 0.286 100 C C 1.883 176.705 174.990 -0.279 0.000 1.343 100 C CA 0.085 58.959 59.018 -0.240 0.000 1.742 100 C CB -0.004 27.722 27.740 -0.023 0.000 2.200 100 C HN 0.517 nan 8.230 nan 0.000 0.621 101 E N 1.353 121.503 120.200 -0.084 0.000 2.393 101 E HA -0.218 4.155 4.350 0.038 0.000 0.201 101 E C 1.500 178.086 176.600 -0.023 0.000 1.025 101 E CA 1.351 57.736 56.400 -0.026 0.000 0.856 101 E CB -0.466 29.252 29.700 0.031 0.000 0.771 101 E HN 0.909 nan 8.360 nan 0.000 0.526 102 H N -1.344 117.754 119.070 0.046 0.000 2.525 102 H HA 0.434 5.013 4.556 0.038 0.000 0.275 102 H C 0.703 176.050 175.328 0.032 0.000 0.984 102 H CA 0.281 56.347 56.048 0.031 0.000 1.264 102 H CB -0.241 29.540 29.762 0.031 0.000 1.432 102 H HN 0.065 nan 8.280 nan 0.000 0.549 103 A N 1.896 124.534 122.820 -0.303 0.000 2.466 103 A HA 0.149 4.492 4.320 0.038 0.000 0.238 103 A C 0.967 178.535 177.584 -0.026 0.000 1.074 103 A CA 0.217 52.215 52.037 -0.064 0.000 0.774 103 A CB 0.235 19.193 19.000 -0.070 0.000 1.015 103 A HN 0.774 nan 8.150 nan 0.000 0.498 104 K N 0.424 120.792 120.400 -0.053 0.000 2.478 104 K HA 0.300 4.642 4.320 0.038 0.000 0.205 104 K C -1.349 175.031 176.600 -0.367 0.000 1.033 104 K CA -0.159 55.995 56.287 -0.222 0.000 1.091 104 K CB 0.293 32.609 32.500 -0.306 0.000 0.844 104 K HN 0.544 nan 8.250 nan 0.000 0.507 105 Y N 0.869 121.190 120.300 0.036 0.000 2.499 105 Y HA 0.447 5.020 4.550 0.040 0.000 0.347 105 Y C -0.198 175.713 175.900 0.019 0.000 0.987 105 Y CA -1.276 56.856 58.100 0.053 0.000 1.044 105 Y CB 2.279 40.813 38.460 0.122 0.000 1.245 105 Y HN -0.029 nan 8.280 nan 0.000 0.461 106 V N -0.294 119.726 119.914 0.176 0.000 2.914 106 V HA 0.933 5.076 4.120 0.038 0.000 0.314 106 V C -1.305 174.911 176.094 0.204 0.000 1.084 106 V CA -1.014 61.316 62.300 0.051 0.000 0.963 106 V CB 1.625 33.171 31.823 -0.461 0.000 1.025 106 V HN 0.474 nan 8.190 nan 0.000 0.432 107 V N 4.093 124.181 119.914 0.290 0.000 2.588 107 V HA 0.645 4.788 4.120 0.038 0.000 0.304 107 V C -0.423 175.901 176.094 0.383 0.000 1.042 107 V CA -0.338 62.151 62.300 0.314 0.000 0.877 107 V CB 1.436 33.401 31.823 0.236 0.000 0.996 107 V HN 0.846 nan 8.190 nan 0.000 0.425 111 P HA -0.109 nan 4.420 nan 0.000 0.216 111 P C 0.309 177.662 177.300 0.090 0.000 1.157 111 P CA 0.653 63.786 63.100 0.055 0.000 0.880 111 P CB 0.767 32.476 31.700 0.016 0.000 0.791 112 L N 0.069 121.329 121.223 0.063 0.000 2.529 112 L HA 0.366 4.728 4.340 0.038 0.000 0.260 112 L C -1.189 175.714 176.870 0.055 0.000 0.997 112 L CA -0.983 53.907 54.840 0.084 0.000 0.885 112 L CB 1.126 43.222 42.059 0.061 0.000 1.185 112 L HN -0.249 nan 8.230 nan 0.000 0.442 113 D N 3.615 124.053 120.400 0.063 0.000 2.316 113 D HA 0.581 5.244 4.640 0.038 0.000 0.245 113 D C 0.811 177.131 176.300 0.033 0.000 1.171 113 D CA 0.782 54.797 54.000 0.024 0.000 0.856 113 D CB 0.873 41.667 40.800 -0.010 0.000 1.090 113 D HN 0.835 nan 8.370 nan 0.000 0.476 114 G N 2.997 111.813 108.800 0.027 0.000 2.327 114 G HA2 -0.238 3.745 3.960 0.038 0.000 0.159 114 G HA3 -0.238 3.745 3.960 0.038 0.000 0.159 114 G C 1.014 175.937 174.900 0.038 0.000 1.056 114 G CA 0.200 45.320 45.100 0.033 0.000 0.751 114 G HN 0.700 nan 8.290 nan 0.000 0.488 115 S N -0.108 115.614 115.700 0.035 0.000 2.380 115 S HA -0.212 4.281 4.470 0.038 0.000 0.229 115 S C 2.505 177.126 174.600 0.034 0.000 1.043 115 S CA 2.253 60.472 58.200 0.032 0.000 1.038 115 S CB -0.610 62.607 63.200 0.029 0.000 0.872 115 S HN 1.919 nan 8.310 nan 0.000 0.456 116 S N 1.457 117.183 115.700 0.043 0.000 2.660 116 S HA 0.149 4.642 4.470 0.038 0.000 0.228 116 S C 1.075 175.698 174.600 0.038 0.000 0.966 116 S CA 0.178 58.406 58.200 0.045 0.000 0.940 116 S CB -0.437 62.802 63.200 0.064 0.000 0.773 116 S HN 0.568 nan 8.310 nan 0.000 0.535 117 N N 0.523 119.243 118.700 0.033 0.000 2.210 117 N HA 0.268 5.031 4.740 0.038 0.000 0.203 117 N C 1.088 176.614 175.510 0.027 0.000 1.175 117 N CA -0.067 53.002 53.050 0.031 0.000 0.894 117 N CB 0.149 38.656 38.487 0.033 0.000 1.041 117 N HN 0.289 nan 8.380 nan 0.000 0.506 118 I N 2.229 122.811 120.570 0.021 0.000 2.127 118 I HA -0.223 3.970 4.170 0.038 0.000 0.241 118 I C 1.360 177.478 176.117 0.000 0.000 1.075 118 I CA 1.559 62.863 61.300 0.007 0.000 1.334 118 I CB -0.795 37.203 38.000 -0.005 0.000 1.040 118 I HN 0.041 nan 8.210 nan 0.000 0.405 119 D N 0.636 121.037 120.400 0.002 0.000 2.264 119 D HA -0.075 4.588 4.640 0.038 0.000 0.208 119 D C 1.868 178.170 176.300 0.005 0.000 0.966 119 D CA 0.930 54.929 54.000 -0.001 0.000 0.864 119 D CB 0.077 40.877 40.800 0.001 0.000 0.933 119 D HN 0.398 nan 8.370 nan 0.000 0.499 120 V N -1.628 118.294 119.914 0.013 0.000 3.596 120 V HA 0.192 4.335 4.120 0.038 0.000 0.289 120 V C 0.620 176.726 176.094 0.020 0.000 1.336 120 V CA -0.119 62.191 62.300 0.017 0.000 1.137 120 V CB -0.774 31.062 31.823 0.022 0.000 0.966 120 V HN -0.018 nan 8.190 nan 0.000 0.428 121 N N -0.299 118.412 118.700 0.019 0.000 2.725 121 N HA -0.176 4.586 4.740 0.038 0.000 0.249 121 N C -0.407 175.126 175.510 0.038 0.000 1.103 121 N CA 1.039 54.104 53.050 0.026 0.000 0.707 121 N CB -1.636 36.864 38.487 0.022 0.000 1.043 121 N HN 0.528 nan 8.380 nan 0.000 0.553 122 V N 0.280 120.217 119.914 0.038 0.000 2.713 122 V HA 0.432 4.575 4.120 0.038 0.000 0.307 122 V C 0.841 176.969 176.094 0.057 0.000 1.052 122 V CA -0.702 61.624 62.300 0.043 0.000 0.967 122 V CB 1.740 33.582 31.823 0.033 0.000 1.019 122 V HN 0.307 nan 8.190 nan 0.000 0.459 123 S N 2.369 118.107 115.700 0.063 0.000 2.573 123 S HA 0.271 4.764 4.470 0.038 0.000 0.297 123 S C -0.095 174.557 174.600 0.087 0.000 1.280 123 S CA -0.094 58.156 58.200 0.084 0.000 1.061 123 S CB 0.354 63.593 63.200 0.064 0.000 0.812 123 S HN 0.872 nan 8.310 nan 0.000 0.500 124 V N 0.242 120.245 119.914 0.147 0.000 3.182 124 V HA 1.101 5.244 4.120 0.038 0.000 0.308 124 V C 0.144 176.392 176.094 0.257 0.000 1.240 124 V CA -0.436 61.959 62.300 0.158 0.000 1.063 124 V CB 1.770 33.682 31.823 0.148 0.000 1.076 124 V HN 0.949 nan 8.190 nan 0.000 0.446 125 G N -0.595 108.339 108.800 0.223 0.000 2.721 125 G HA2 0.696 4.679 3.960 0.038 0.000 0.296 125 G HA3 0.696 4.679 3.960 0.038 0.000 0.296 125 G C -1.272 173.773 174.900 0.242 0.000 1.383 125 G CA -0.336 44.878 45.100 0.191 0.000 0.788 125 G HN 0.940 nan 8.290 nan 0.000 0.500 126 T N 0.391 115.050 114.554 0.176 0.000 2.861 126 T HA 0.635 5.008 4.350 0.038 0.000 0.287 126 T C -0.575 174.241 174.700 0.192 0.000 1.003 126 T CA -0.117 62.105 62.100 0.205 0.000 0.977 126 T CB 1.266 70.286 68.868 0.253 0.000 0.996 126 T HN 0.413 nan 8.240 nan 0.000 0.448 127 I N 3.826 124.498 120.570 0.170 0.000 2.569 127 I HA 0.695 4.888 4.170 0.038 0.000 0.296 127 I C -0.985 175.277 176.117 0.241 0.000 1.028 127 I CA -1.165 60.218 61.300 0.138 0.000 1.082 127 I CB 1.670 39.676 38.000 0.010 0.000 1.264 127 I HN 0.631 nan 8.210 nan 0.000 0.429 128 F N 2.704 122.685 119.950 0.051 0.000 2.599 128 F HA 0.810 5.360 4.527 0.038 0.000 0.311 128 F C -0.677 175.161 175.800 0.063 0.000 1.076 128 F CA -1.051 56.984 58.000 0.058 0.000 0.937 128 F CB 1.748 40.762 39.000 0.024 0.000 1.282 128 F HN 0.304 nan 8.300 nan 0.000 0.460 129 S N 2.787 118.612 115.700 0.209 0.000 2.571 129 S HA 0.801 5.294 4.470 0.038 0.000 0.284 129 S C -1.370 173.346 174.600 0.193 0.000 1.128 129 S CA -0.571 57.688 58.200 0.097 0.000 0.970 129 S CB 0.823 64.087 63.200 0.106 0.000 1.039 129 S HN 0.674 nan 8.310 nan 0.000 0.485 130 I N 4.699 125.326 120.570 0.095 0.000 2.436 130 I HA 0.467 4.660 4.170 0.038 0.000 0.289 130 I C -1.274 174.850 176.117 0.012 0.000 1.010 130 I CA -0.693 60.700 61.300 0.155 0.000 1.098 130 I CB 1.556 39.675 38.000 0.198 0.000 1.266 130 I HN 0.604 nan 8.210 nan 0.000 0.434 131 Y N 3.989 124.377 120.300 0.148 0.000 2.562 131 Y HA 0.534 5.107 4.550 0.038 0.000 0.343 131 Y C 0.138 176.113 175.900 0.126 0.000 1.025 131 Y CA -0.830 57.321 58.100 0.084 0.000 1.082 131 Y CB 1.854 40.288 38.460 -0.043 0.000 1.264 131 Y HN 0.423 nan 8.280 nan 0.000 0.478 132 R N 2.466 123.101 120.500 0.224 0.000 2.349 132 R HA 0.351 4.714 4.340 0.038 0.000 0.299 132 R C -0.216 176.060 176.300 -0.039 0.000 1.027 132 R CA -0.818 55.304 56.100 0.037 0.000 0.958 132 R CB 0.737 30.998 30.300 -0.065 0.000 1.047 132 R HN 0.837 nan 8.270 nan 0.000 0.468 133 R N 2.100 122.526 120.500 -0.123 0.000 2.734 133 R HA 0.017 4.380 4.340 0.038 0.000 0.266 133 R C 0.776 176.998 176.300 -0.130 0.000 1.044 133 R CA -0.128 55.878 56.100 -0.157 0.000 1.128 133 R CB 0.375 30.578 30.300 -0.161 0.000 1.010 133 R HN 0.505 nan 8.270 nan 0.000 0.461 134 V N -1.743 118.092 119.914 -0.132 0.000 2.922 134 V HA 0.027 4.170 4.120 0.038 0.000 0.242 134 V C 0.949 176.994 176.094 -0.082 0.000 1.094 134 V CA 0.716 62.957 62.300 -0.098 0.000 1.106 134 V CB -0.319 31.446 31.823 -0.097 0.000 0.799 134 V HN 0.919 nan 8.190 nan 0.000 0.474 135 T N 0.156 114.659 114.554 -0.086 0.000 2.926 135 T HA 0.402 4.775 4.350 0.038 0.000 0.307 135 T C -2.454 172.214 174.700 -0.055 0.000 1.059 135 T CA -1.208 60.856 62.100 -0.061 0.000 1.122 135 T CB 0.337 69.174 68.868 -0.052 0.000 0.972 135 T HN 0.322 nan 8.240 nan 0.000 0.545 136 P HA 0.131 nan 4.420 nan 0.000 0.265 136 P C 0.527 177.812 177.300 -0.025 0.000 1.187 136 P CA -0.489 62.593 63.100 -0.030 0.000 0.766 136 P CB 0.181 31.870 31.700 -0.019 0.000 0.820 137 V N 0.690 120.592 119.914 -0.021 0.000 3.681 137 V HA 0.356 4.499 4.120 0.038 0.000 0.298 137 V C 1.651 177.752 176.094 0.013 0.000 1.097 137 V CA 0.558 62.854 62.300 -0.005 0.000 1.125 137 V CB -0.899 30.928 31.823 0.007 0.000 1.140 137 V HN 0.916 nan 8.190 nan 0.000 0.476 138 G N 0.344 109.165 108.800 0.036 0.000 2.562 138 G HA2 -0.301 3.682 3.960 0.038 0.000 0.241 138 G HA3 -0.301 3.682 3.960 0.038 0.000 0.241 138 G C 0.659 175.577 174.900 0.029 0.000 1.120 138 G CA 1.382 46.508 45.100 0.043 0.000 0.673 138 G HN 1.975 nan 8.290 nan 0.000 0.519 139 T N 0.615 115.177 114.554 0.014 0.000 2.847 139 T HA 0.664 5.037 4.350 0.038 0.000 0.279 139 T C -2.389 172.316 174.700 0.008 0.000 0.984 139 T CA -0.904 61.202 62.100 0.010 0.000 0.988 139 T CB 2.539 71.409 68.868 0.002 0.000 1.040 139 T HN 0.357 nan 8.240 nan 0.000 0.528 140 P HA 0.326 nan 4.420 nan 0.000 0.288 140 P C 0.211 177.520 177.300 0.016 0.000 1.267 140 P CA -0.605 62.505 63.100 0.016 0.000 0.815 140 P CB 1.055 32.768 31.700 0.021 0.000 0.989 141 V N 1.002 120.931 119.914 0.025 0.000 3.139 141 V HA 0.465 4.608 4.120 0.038 0.000 0.307 141 V C 0.509 176.657 176.094 0.091 0.000 1.095 141 V CA 0.185 62.506 62.300 0.035 0.000 1.160 141 V CB -0.141 31.709 31.823 0.045 0.000 1.003 141 V HN 0.839 nan 8.190 nan 0.000 0.489 142 T N -0.833 113.775 114.554 0.090 0.000 2.887 142 T HA 0.474 4.847 4.350 0.038 0.000 0.292 142 T C 0.606 175.427 174.700 0.201 0.000 1.087 142 T CA -0.360 61.806 62.100 0.110 0.000 1.009 142 T CB 1.833 70.726 68.868 0.041 0.000 1.203 142 T HN 0.700 nan 8.240 nan 0.000 0.518 143 E N 0.199 120.495 120.200 0.161 0.000 2.233 143 E HA -0.266 4.107 4.350 0.038 0.000 0.199 143 E C 1.737 178.407 176.600 0.117 0.000 1.004 143 E CA 1.583 58.091 56.400 0.180 0.000 0.819 143 E CB -0.043 29.692 29.700 0.058 0.000 0.738 143 E HN 0.872 nan 8.360 nan 0.000 0.478 144 E N 1.049 121.270 120.200 0.036 0.000 2.130 144 E HA -0.233 4.140 4.350 0.038 0.000 0.196 144 E C 1.371 177.905 176.600 -0.110 0.000 0.998 144 E CA 1.426 57.805 56.400 -0.036 0.000 0.806 144 E CB 0.105 29.782 29.700 -0.038 0.000 0.738 144 E HN 0.207 nan 8.360 nan 0.000 0.459 145 D N -0.749 119.560 120.400 -0.152 0.000 2.269 145 D HA -0.105 4.558 4.640 0.038 0.000 0.208 145 D C 1.184 177.117 176.300 -0.611 0.000 0.963 145 D CA 0.798 54.567 54.000 -0.385 0.000 0.864 145 D CB -0.019 40.483 40.800 -0.498 0.000 0.936 145 D HN 0.319 nan 8.370 nan 0.000 0.505 146 F N -0.060 119.758 119.950 -0.219 0.000 2.746 146 F HA 0.219 4.768 4.527 0.037 0.000 0.297 146 F C 1.750 177.334 175.800 -0.359 0.000 1.113 146 F CA 0.047 57.873 58.000 -0.291 0.000 1.367 146 F CB 0.241 39.125 39.000 -0.193 0.000 1.111 146 F HN -0.206 nan 8.300 nan 0.000 0.590 147 L N 0.602 121.737 121.223 -0.146 0.000 2.783 147 L HA 0.197 4.560 4.340 0.038 0.000 0.236 147 L C 0.184 176.924 176.870 -0.216 0.000 1.225 147 L CA -0.020 54.724 54.840 -0.161 0.000 1.026 147 L CB -0.578 41.430 42.059 -0.084 0.000 1.314 147 L HN 0.093 nan 8.230 nan 0.000 0.489 148 Q N 1.682 121.255 119.800 -0.378 0.000 2.312 148 Q HA 0.292 4.655 4.340 0.038 0.000 0.236 148 Q C -2.138 173.736 176.000 -0.210 0.000 0.965 148 Q CA -1.917 53.695 55.803 -0.319 0.000 0.894 148 Q CB 0.704 29.181 28.738 -0.436 0.000 1.225 148 Q HN -0.008 nan 8.270 nan 0.000 0.478 149 P HA -0.028 nan 4.420 nan 0.000 0.275 149 P C 0.332 177.709 177.300 0.128 0.000 1.227 149 P CA 0.069 63.178 63.100 0.015 0.000 0.781 149 P CB 0.841 32.543 31.700 0.003 0.000 0.906 150 G N 3.919 112.788 108.800 0.114 0.000 2.550 150 G HA2 -0.331 3.652 3.960 0.038 0.000 0.222 150 G HA3 -0.331 3.652 3.960 0.038 0.000 0.222 150 G C 1.088 175.957 174.900 -0.052 0.000 1.113 150 G CA 1.156 46.316 45.100 0.099 0.000 0.748 150 G HN 0.715 nan 8.290 nan 0.000 0.585 151 N N -0.212 118.457 118.700 -0.051 0.000 2.571 151 N HA 0.000 4.763 4.740 0.038 0.000 0.189 151 N C 1.560 176.978 175.510 -0.153 0.000 1.154 151 N CA 0.732 53.697 53.050 -0.142 0.000 0.907 151 N CB 0.110 38.553 38.487 -0.073 0.000 0.977 151 N HN 0.122 nan 8.380 nan 0.000 0.449 152 K N -0.007 120.372 120.400 -0.035 0.000 2.353 152 K HA 0.117 4.460 4.320 0.038 0.000 0.195 152 K C 0.008 176.543 176.600 -0.108 0.000 1.031 152 K CA 0.034 56.329 56.287 0.013 0.000 1.079 152 K CB 0.258 32.856 32.500 0.164 0.000 0.857 152 K HN 0.503 nan 8.250 nan 0.000 0.535 153 Q N 0.956 120.482 119.800 -0.456 0.000 2.349 153 Q HA -0.004 4.359 4.340 0.038 0.000 0.287 153 Q C 1.211 177.030 176.000 -0.302 0.000 1.044 153 Q CA -0.006 55.347 55.803 -0.751 0.000 0.918 153 Q CB 0.859 29.169 28.738 -0.713 0.000 1.242 153 Q HN -0.007 nan 8.270 nan 0.000 0.405 154 V N -1.697 118.186 119.914 -0.053 0.000 3.644 154 V HA 0.574 4.717 4.120 0.038 0.000 0.267 154 V C 0.268 176.622 176.094 0.434 0.000 1.277 154 V CA 0.509 62.911 62.300 0.170 0.000 1.096 154 V CB 0.031 31.928 31.823 0.123 0.000 0.828 154 V HN 0.656 nan 8.190 nan 0.000 0.446 155 A N -0.465 122.577 122.820 0.370 0.000 2.594 155 A HA 0.970 5.313 4.320 0.038 0.000 0.296 155 A C -0.754 176.938 177.584 0.180 0.000 1.061 155 A CA 0.055 52.294 52.037 0.336 0.000 0.689 155 A CB 1.448 20.609 19.000 0.268 0.000 1.280 155 A HN 1.717 nan 8.150 nan 0.000 0.406 156 A N -0.061 122.750 122.820 -0.014 0.000 2.608 156 A HA 1.030 5.373 4.320 0.038 0.000 0.292 156 A C -0.155 177.054 177.584 -0.626 0.000 1.066 156 A CA 0.159 52.000 52.037 -0.326 0.000 0.676 156 A CB 1.039 20.004 19.000 -0.058 0.000 1.277 156 A HN 2.778 nan 8.150 nan 0.000 0.413 157 G N -0.930 107.195 108.800 -1.124 0.000 2.340 157 G HA2 0.715 4.698 3.960 0.038 0.000 0.299 157 G HA3 0.715 4.698 3.960 0.038 0.000 0.299 157 G C -1.480 173.032 174.900 -0.647 0.000 1.291 157 G CA 0.371 44.963 45.100 -0.847 0.000 0.841 157 G HN 2.244 nan 8.290 nan 0.000 0.500 158 Y N -2.701 117.487 120.300 -0.186 0.000 2.670 158 Y HA 0.815 5.387 4.550 0.037 0.000 0.334 158 Y C -1.160 174.753 175.900 0.022 0.000 1.185 158 Y CA -1.640 56.436 58.100 -0.041 0.000 1.053 158 Y CB 1.348 39.720 38.460 -0.147 0.000 1.298 158 Y HN 0.603 nan 8.280 nan 0.000 0.459 159 V N 2.329 122.351 119.914 0.179 0.000 2.540 159 V HA 0.652 4.795 4.120 0.038 0.000 0.302 159 V C -1.066 174.890 176.094 -0.230 0.000 1.035 159 V CA -0.865 61.364 62.300 -0.117 0.000 0.873 159 V CB 1.625 33.268 31.823 -0.300 0.000 0.992 159 V HN 0.809 nan 8.190 nan 0.000 0.428 160 V N 6.371 126.131 119.914 -0.257 0.000 2.448 160 V HA 0.586 4.729 4.120 0.038 0.000 0.295 160 V C -1.440 174.465 176.094 -0.315 0.000 1.025 160 V CA -0.337 61.820 62.300 -0.237 0.000 0.859 160 V CB 1.499 33.242 31.823 -0.133 0.000 0.988 160 V HN 0.760 nan 8.190 nan 0.000 0.431 161 Y N 6.515 126.849 120.300 0.057 0.000 2.700 161 Y HA 0.763 5.332 4.550 0.032 0.000 0.333 161 Y C 0.895 176.830 175.900 0.058 0.000 1.036 161 Y CA 0.172 58.312 58.100 0.066 0.000 1.287 161 Y CB 1.242 39.766 38.460 0.107 0.000 1.132 161 Y HN 0.802 nan 8.280 nan 0.000 0.510 162 G N 0.180 109.064 108.800 0.140 0.000 3.234 162 G HA2 0.204 4.187 3.960 0.038 0.000 0.159 162 G HA3 0.204 4.187 3.960 0.038 0.000 0.159 162 G C 0.769 175.732 174.900 0.106 0.000 1.175 162 G CA -0.215 44.949 45.100 0.108 0.000 0.900 162 G HN 0.394 nan 8.290 nan 0.000 0.621 163 S N -0.697 115.051 115.700 0.080 0.000 2.420 163 S HA 0.003 4.496 4.470 0.038 0.000 0.237 163 S C 1.185 175.832 174.600 0.078 0.000 1.023 163 S CA 1.401 59.646 58.200 0.076 0.000 0.991 163 S CB -0.591 62.644 63.200 0.060 0.000 0.792 163 S HN 1.508 nan 8.310 nan 0.000 0.488 164 S N -0.923 114.816 115.700 0.065 0.000 2.618 164 S HA 0.686 5.179 4.470 0.038 0.000 0.277 164 S C -0.597 174.016 174.600 0.022 0.000 1.138 164 S CA -0.812 57.416 58.200 0.046 0.000 0.844 164 S CB 1.768 64.986 63.200 0.031 0.000 1.127 164 S HN 0.122 nan 8.310 nan 0.000 0.474 168 V N 4.749 124.525 119.914 -0.231 0.000 2.656 168 V HA 0.726 4.869 4.120 0.038 0.000 0.307 168 V C -1.096 174.856 176.094 -0.237 0.000 1.051 168 V CA -0.450 61.647 62.300 -0.338 0.000 0.893 168 V CB 1.773 33.079 31.823 -0.861 0.000 0.999 168 V HN 0.759 nan 8.190 nan 0.000 0.426 169 Y N 1.460 121.635 120.300 -0.208 0.000 2.689 169 Y HA 0.852 5.424 4.550 0.037 0.000 0.333 169 Y C -0.853 174.923 175.900 -0.207 0.000 1.208 169 Y CA -0.766 57.214 58.100 -0.201 0.000 1.055 169 Y CB 1.944 40.402 38.460 -0.004 0.000 1.304 169 Y HN 0.604 nan 8.280 nan 0.000 0.455 170 T N 0.000 114.434 114.554 -0.201 0.000 2.889 170 T HA 0.474 4.847 4.350 0.038 0.000 0.315 170 T C -0.248 174.399 174.700 -0.088 0.000 1.291 170 T CA 0.047 61.928 62.100 -0.365 0.000 1.028 170 T CB 1.377 69.859 68.868 -0.643 0.000 1.235 170 T HN 1.320 nan 8.240 nan 0.000 0.491 171 T N -0.765 113.821 114.554 0.054 0.000 3.058 171 T HA 0.510 4.883 4.350 0.038 0.000 0.278 171 T C 1.323 176.222 174.700 0.331 0.000 0.974 171 T CA 0.746 63.023 62.100 0.295 0.000 0.893 171 T CB 0.311 69.443 68.868 0.439 0.000 1.138 171 T HN 1.649 nan 8.240 nan 0.000 0.529 172 G N 0.413 109.304 108.800 0.151 0.000 2.198 172 G HA2 -0.127 3.856 3.960 0.038 0.000 0.156 172 G HA3 -0.127 3.856 3.960 0.038 0.000 0.156 172 G C 0.121 175.103 174.900 0.137 0.000 1.012 172 G CA -0.250 45.013 45.100 0.271 0.000 0.692 172 G HN 0.634 nan 8.290 nan 0.000 0.492 173 C N 1.427 120.772 119.300 0.075 0.000 3.290 173 C HA 0.765 5.247 4.460 0.038 0.000 0.206 173 C C 1.139 176.132 174.990 0.005 0.000 1.639 173 C CA -0.126 58.943 59.018 0.085 0.000 1.408 173 C CB -0.635 27.204 27.740 0.166 0.000 2.197 173 C HN 2.066 nan 8.230 nan 0.000 0.508 174 G N 0.651 109.382 108.800 -0.114 0.000 2.699 174 G HA2 0.068 4.051 3.960 0.038 0.000 0.686 174 G HA3 0.068 4.051 3.960 0.038 0.000 0.686 174 G C -1.085 173.472 174.900 -0.573 0.000 1.301 174 G CA -0.627 44.335 45.100 -0.230 0.000 0.816 174 G HN 0.557 nan 8.290 nan 0.000 0.595 175 V N 3.174 122.786 119.914 -0.503 0.000 2.370 175 V HA 0.536 4.679 4.120 0.038 0.000 0.283 175 V C -0.116 175.628 176.094 -0.583 0.000 1.023 175 V CA -0.877 61.083 62.300 -0.567 0.000 0.857 175 V CB 1.353 32.997 31.823 -0.297 0.000 0.985 175 V HN 0.764 nan 8.190 nan 0.000 0.443 176 H N 3.431 122.237 119.070 -0.440 0.000 2.459 176 H HA 0.785 5.364 4.556 0.038 0.000 0.332 176 H C -0.009 175.077 175.328 -0.403 0.000 1.094 176 H CA -0.502 55.245 56.048 -0.502 0.000 1.224 176 H CB 2.029 31.419 29.762 -0.621 0.000 1.449 176 H HN 0.728 nan 8.280 nan 0.000 0.484 177 A N 3.619 126.215 122.820 -0.373 0.000 2.355 177 A HA 0.689 5.032 4.320 0.038 0.000 0.317 177 A C -1.237 176.044 177.584 -0.505 0.000 1.094 177 A CA -0.588 51.307 52.037 -0.238 0.000 0.764 177 A CB 0.754 19.679 19.000 -0.124 0.000 1.230 177 A HN 0.513 nan 8.150 nan 0.000 0.448 178 F N 0.393 120.334 119.950 -0.015 0.000 2.551 178 F HA 0.572 5.119 4.527 0.034 0.000 0.316 178 F C 0.476 176.408 175.800 0.220 0.000 1.089 178 F CA -0.386 57.665 58.000 0.084 0.000 0.915 178 F CB 2.957 42.025 39.000 0.113 0.000 1.186 178 F HN 0.431 nan 8.300 nan 0.000 0.456 179 T N 1.637 116.387 114.554 0.326 0.000 2.797 179 T HA 0.198 4.571 4.350 0.038 0.000 0.279 179 T C -1.243 173.500 174.700 0.073 0.000 0.991 179 T CA -0.461 61.762 62.100 0.206 0.000 0.979 179 T CB 0.660 69.565 68.868 0.063 0.000 0.943 179 T HN 0.391 nan 8.240 nan 0.000 0.444 180 Y N 3.335 123.430 120.300 -0.342 0.000 2.465 180 Y HA 0.239 4.793 4.550 0.005 0.000 0.331 180 Y C 0.224 175.903 175.900 -0.368 0.000 1.102 180 Y CA -0.784 56.820 58.100 -0.827 0.000 1.358 180 Y CB 0.411 38.218 38.460 -1.087 0.000 1.213 180 Y HN 0.474 nan 8.280 nan 0.000 0.525 181 D N 8.846 128.700 120.400 -0.910 0.000 2.443 181 D HA 0.264 4.927 4.640 0.038 0.000 0.221 181 D C -2.121 173.617 176.300 -0.936 0.000 1.097 181 D CA -2.441 51.166 54.000 -0.656 0.000 0.865 181 D CB 1.777 42.367 40.800 -0.349 0.000 1.034 181 D HN 0.355 nan 8.370 nan 0.000 0.511 182 P HA -0.103 nan 4.420 nan 0.000 0.218 182 P C 1.208 178.372 177.300 -0.227 0.000 1.148 182 P CA 0.839 63.693 63.100 -0.409 0.000 0.822 182 P CB 0.378 32.038 31.700 -0.067 0.000 0.784 183 S N -1.106 114.474 115.700 -0.201 0.000 2.399 183 S HA -0.052 4.441 4.470 0.038 0.000 0.231 183 S C 1.683 176.215 174.600 -0.113 0.000 1.022 183 S CA 1.051 59.180 58.200 -0.117 0.000 0.983 183 S CB -0.653 62.490 63.200 -0.096 0.000 0.803 183 S HN 0.166 nan 8.310 nan 0.000 0.480 184 L N -0.583 120.536 121.223 -0.173 0.000 2.500 184 L HA 0.318 4.681 4.340 0.038 0.000 0.219 184 L C 1.423 178.233 176.870 -0.101 0.000 1.057 184 L CA 0.412 55.180 54.840 -0.120 0.000 0.854 184 L CB -0.118 41.873 42.059 -0.113 0.000 1.078 184 L HN 0.446 nan 8.230 nan 0.000 0.480 185 G N 1.632 110.306 108.800 -0.210 0.000 2.204 185 G HA2 -0.164 3.819 3.960 0.038 0.000 0.244 185 G HA3 -0.164 3.819 3.960 0.038 0.000 0.244 185 G C -0.184 174.772 174.900 0.092 0.000 1.062 185 G CA 0.198 45.304 45.100 0.009 0.000 0.798 185 G HN 0.339 nan 8.290 nan 0.000 0.496 186 V N -3.728 116.121 119.914 -0.108 0.000 3.087 186 V HA 0.879 5.021 4.120 0.038 0.000 0.306 186 V C -0.335 175.744 176.094 -0.024 0.000 1.187 186 V CA -2.146 60.180 62.300 0.044 0.000 0.999 186 V CB 1.733 33.581 31.823 0.042 0.000 1.049 186 V HN 0.416 nan 8.190 nan 0.000 0.431 187 F N 1.611 121.643 119.950 0.135 0.000 2.404 187 F HA 0.721 5.285 4.527 0.062 0.000 0.345 187 F C 0.541 176.446 175.800 0.175 0.000 1.110 187 F CA -0.000 58.094 58.000 0.158 0.000 1.130 187 F CB 1.193 40.263 39.000 0.117 0.000 1.129 187 F HN 0.679 nan 8.300 nan 0.000 0.500 188 C N 4.591 124.098 119.300 0.344 0.000 2.456 188 C HA 0.508 4.991 4.460 0.038 0.000 0.325 188 C C -0.141 174.999 174.990 0.250 0.000 1.217 188 C CA -1.182 58.002 59.018 0.277 0.000 1.687 188 C CB 1.259 29.058 27.740 0.098 0.000 2.270 188 C HN 0.690 nan 8.230 nan 0.000 0.499 189 L N 3.285 124.580 121.223 0.120 0.000 2.499 189 L HA 0.231 4.594 4.340 0.038 0.000 0.273 189 L C 0.935 177.635 176.870 -0.284 0.000 1.195 189 L CA 0.637 55.208 54.840 -0.449 0.000 0.882 189 L CB 0.450 42.286 42.059 -0.372 0.000 1.133 189 L HN 1.025 nan 8.230 nan 0.000 0.483 190 C N 2.004 121.085 119.300 -0.365 0.000 3.730 190 C HA 0.463 4.946 4.460 0.038 0.000 0.397 190 C C 0.386 175.255 174.990 -0.201 0.000 1.468 190 C CA -0.446 58.457 59.018 -0.192 0.000 1.931 190 C CB -0.777 26.900 27.740 -0.105 0.000 2.773 190 C HN 0.823 nan 8.230 nan 0.000 0.692 191 Q N 0.974 120.589 119.800 -0.308 0.000 2.418 191 Q HA 0.171 4.534 4.340 0.038 0.000 0.240 191 Q C 0.052 175.869 176.000 -0.305 0.000 0.859 191 Q CA 0.196 55.857 55.803 -0.236 0.000 0.916 191 Q CB 1.368 30.003 28.738 -0.173 0.000 1.448 191 Q HN 0.513 nan 8.270 nan 0.000 0.439 192 E N 3.129 123.205 120.200 -0.206 0.000 2.299 192 E HA 0.032 4.405 4.350 0.038 0.000 0.193 192 E C 0.289 176.933 176.600 0.074 0.000 0.998 192 E CA 0.480 56.814 56.400 -0.111 0.000 0.851 192 E CB 0.651 30.362 29.700 0.018 0.000 0.795 192 E HN 0.428 nan 8.360 nan 0.000 0.492 196 F N 3.687 123.599 119.950 -0.064 0.000 2.553 196 F HA 0.164 4.715 4.527 0.040 0.000 0.356 196 F C -0.813 174.966 175.800 -0.035 0.000 1.142 196 F CA -0.206 57.755 58.000 -0.066 0.000 1.322 196 F CB 0.123 39.089 39.000 -0.056 0.000 1.126 196 F HN 0.271 nan 8.300 nan 0.000 0.599 197 P HA -0.024 nan 4.420 nan 0.000 0.275 197 P C 0.471 177.836 177.300 0.109 0.000 1.270 197 P CA -0.224 62.930 63.100 0.089 0.000 0.791 197 P CB 0.568 32.303 31.700 0.059 0.000 1.089 198 E N -0.450 119.786 120.200 0.062 0.000 2.118 198 E HA -0.158 4.215 4.350 0.038 0.000 0.195 198 E C 0.123 176.735 176.600 0.020 0.000 0.992 198 E CA 1.265 57.686 56.400 0.035 0.000 0.804 198 E CB 0.167 29.871 29.700 0.006 0.000 0.741 198 E HN 0.222 nan 8.360 nan 0.000 0.458 199 K N -1.013 119.417 120.400 0.050 0.000 2.512 199 K HA 0.467 4.810 4.320 0.038 0.000 0.263 199 K C -0.475 176.260 176.600 0.226 0.000 0.966 199 K CA -0.514 55.828 56.287 0.092 0.000 0.851 199 K CB 1.869 34.334 32.500 -0.057 0.000 1.395 199 K HN 0.089 nan 8.250 nan 0.000 0.440 200 G N 0.442 109.474 108.800 0.386 0.000 2.473 200 G HA2 0.587 4.569 3.960 0.038 0.000 0.321 200 G HA3 0.587 4.569 3.960 0.038 0.000 0.321 200 G C -0.430 174.447 174.900 -0.038 0.000 1.200 200 G CA -0.461 44.707 45.100 0.113 0.000 0.963 200 G HN 0.422 nan 8.290 nan 0.000 0.483 201 K N -0.077 120.252 120.400 -0.117 0.000 2.609 201 K HA 0.249 4.592 4.320 0.038 0.000 0.195 201 K C -0.486 176.048 176.600 -0.110 0.000 1.144 201 K CA -0.086 56.116 56.287 -0.143 0.000 1.084 201 K CB 1.546 34.126 32.500 0.132 0.000 0.877 201 K HN 0.437 nan 8.250 nan 0.000 0.540 202 T N 0.770 115.233 114.554 -0.151 0.000 2.886 202 T HA 0.409 4.782 4.350 0.038 0.000 0.292 202 T C -1.416 173.318 174.700 0.057 0.000 1.012 202 T CA -0.744 61.357 62.100 0.002 0.000 0.982 202 T CB 0.966 69.843 68.868 0.014 0.000 1.018 202 T HN 0.161 nan 8.240 nan 0.000 0.451 203 Y N -0.527 119.781 120.300 0.012 0.000 2.409 203 Y HA 0.822 5.396 4.550 0.039 0.000 0.343 203 Y C -0.647 175.311 175.900 0.097 0.000 0.973 203 Y CA -1.258 56.881 58.100 0.065 0.000 1.064 203 Y CB 1.388 39.915 38.460 0.113 0.000 1.207 203 Y HN 0.438 nan 8.280 nan 0.000 0.452 204 S N 5.982 121.752 115.700 0.117 0.000 2.640 204 S HA 0.718 5.211 4.470 0.038 0.000 0.320 204 S C -1.044 173.553 174.600 -0.006 0.000 1.097 204 S CA -0.578 57.699 58.200 0.129 0.000 1.092 204 S CB 0.440 63.847 63.200 0.345 0.000 0.988 204 S HN 0.806 nan 8.310 nan 0.000 0.470 205 I N 2.446 122.841 120.570 -0.291 0.000 2.908 205 I HA 0.355 4.548 4.170 0.038 0.000 0.300 205 I C -1.557 173.910 176.117 -1.084 0.000 1.385 205 I CA -0.643 60.296 61.300 -0.602 0.000 1.004 205 I CB 1.888 39.770 38.000 -0.197 0.000 1.309 205 I HN 0.465 nan 8.210 nan 0.000 0.449 206 N N 4.914 122.995 118.700 -1.030 0.000 2.663 206 N HA 0.114 4.877 4.740 0.038 0.000 0.250 206 N C 0.416 175.854 175.510 -0.120 0.000 1.129 206 N CA 0.271 52.924 53.050 -0.661 0.000 0.995 206 N CB 0.468 38.765 38.487 -0.316 0.000 1.324 206 N HN 0.611 nan 8.380 nan 0.000 0.512 207 E N 1.276 121.441 120.200 -0.058 0.000 2.463 207 E HA -0.107 4.266 4.350 0.038 0.000 0.201 207 E C 1.491 178.086 176.600 -0.009 0.000 1.045 207 E CA 0.427 56.891 56.400 0.108 0.000 0.872 207 E CB 0.146 29.909 29.700 0.106 0.000 0.797 207 E HN 0.706 nan 8.360 nan 0.000 0.538 208 G N 1.673 110.438 108.800 -0.060 0.000 2.422 208 G HA2 -0.227 3.756 3.960 0.038 0.000 0.218 208 G HA3 -0.227 3.756 3.960 0.038 0.000 0.218 208 G C 1.236 176.040 174.900 -0.160 0.000 1.146 208 G CA 0.315 45.373 45.100 -0.070 0.000 0.769 208 G HN 0.176 nan 8.290 nan 0.000 0.547 209 N N 0.009 118.517 118.700 -0.320 0.000 2.441 209 N HA 0.058 4.821 4.740 0.038 0.000 0.225 209 N C 0.858 175.643 175.510 -1.208 0.000 1.208 209 N CA -0.300 52.393 53.050 -0.595 0.000 0.847 209 N CB -0.044 38.130 38.487 -0.523 0.000 1.121 209 N HN 0.440 nan 8.380 nan 0.000 0.479 210 Y N 2.554 122.362 120.300 -0.820 0.000 2.014 210 Y HA -0.268 4.305 4.550 0.038 0.000 0.270 210 Y C 2.262 177.927 175.900 -0.393 0.000 1.145 210 Y CA 1.848 59.582 58.100 -0.611 0.000 1.106 210 Y CB -0.408 37.933 38.460 -0.199 0.000 0.968 210 Y HN 0.173 nan 8.280 nan 0.000 0.484 211 I N -0.089 120.331 120.570 -0.249 0.000 2.300 211 I HA -0.341 3.852 4.170 0.038 0.000 0.252 211 I C 1.688 177.664 176.117 -0.235 0.000 1.119 211 I CA 2.411 63.581 61.300 -0.217 0.000 1.384 211 I CB -0.727 37.238 38.000 -0.058 0.000 1.062 211 I HN 0.351 nan 8.210 nan 0.000 0.426 212 K N 0.037 120.277 120.400 -0.266 0.000 2.404 212 K HA 0.167 4.510 4.320 0.038 0.000 0.194 212 K C 0.112 176.702 176.600 -0.017 0.000 1.023 212 K CA -0.271 55.935 56.287 -0.135 0.000 1.094 212 K CB -0.219 32.218 32.500 -0.106 0.000 0.841 212 K HN 0.094 nan 8.250 nan 0.000 0.523 213 F N 3.190 123.052 119.950 -0.147 0.000 2.490 213 F HA 0.228 4.778 4.527 0.038 0.000 0.336 213 F C -1.849 173.895 175.800 -0.093 0.000 1.178 213 F CA -2.866 55.067 58.000 -0.112 0.000 1.301 213 F CB -0.200 38.698 39.000 -0.171 0.000 1.175 213 F HN -0.156 nan 8.300 nan 0.000 0.593 214 P HA 0.036 nan 4.420 nan 0.000 0.269 214 P C 0.521 177.846 177.300 0.041 0.000 1.209 214 P CA 0.135 63.292 63.100 0.095 0.000 0.776 214 P CB 0.538 32.298 31.700 0.100 0.000 0.876 215 N N 2.277 120.997 118.700 0.033 0.000 2.137 215 N HA -0.155 4.608 4.740 0.038 0.000 0.190 215 N C 1.936 177.431 175.510 -0.026 0.000 1.017 215 N CA 2.225 55.274 53.050 -0.002 0.000 0.859 215 N CB -0.875 37.648 38.487 0.059 0.000 1.002 215 N HN 0.535 nan 8.380 nan 0.000 0.428 216 G N -0.565 108.271 108.800 0.059 0.000 2.432 216 G HA2 -0.158 3.825 3.960 0.038 0.000 0.219 216 G HA3 -0.158 3.825 3.960 0.038 0.000 0.219 216 G C 1.518 176.406 174.900 -0.020 0.000 1.135 216 G CA 1.029 46.184 45.100 0.093 0.000 0.767 216 G HN 0.262 nan 8.290 nan 0.000 0.550 217 V N 0.536 120.418 119.914 -0.053 0.000 2.488 217 V HA -0.081 4.061 4.120 0.038 0.000 0.246 217 V C 2.669 178.731 176.094 -0.054 0.000 1.046 217 V CA 1.925 64.177 62.300 -0.079 0.000 1.053 217 V CB -0.312 31.434 31.823 -0.128 0.000 0.679 217 V HN 0.343 nan 8.190 nan 0.000 0.458 218 K N 0.004 120.366 120.400 -0.063 0.000 2.097 218 K HA -0.124 4.219 4.320 0.038 0.000 0.205 218 K C 2.256 178.802 176.600 -0.090 0.000 1.050 218 K CA 0.921 57.194 56.287 -0.023 0.000 0.938 218 K CB -0.179 32.207 32.500 -0.191 0.000 0.718 218 K HN 0.255 nan 8.250 nan 0.000 0.442 219 K N 0.456 120.699 120.400 -0.262 0.000 2.057 219 K HA -0.157 4.185 4.320 0.038 0.000 0.206 219 K C 2.093 178.272 176.600 -0.702 0.000 1.050 219 K CA 1.312 57.323 56.287 -0.461 0.000 0.935 219 K CB -0.535 31.608 32.500 -0.595 0.000 0.715 219 K HN 0.214 nan 8.250 nan 0.000 0.439 220 Y N 2.094 121.857 120.300 -0.894 0.000 2.165 220 Y HA -0.211 4.361 4.550 0.038 0.000 0.286 220 Y C 1.977 177.629 175.900 -0.413 0.000 1.155 220 Y CA 1.157 58.718 58.100 -0.899 0.000 1.164 220 Y CB -0.223 37.919 38.460 -0.529 0.000 0.978 220 Y HN -0.119 nan 8.280 nan 0.000 0.513 221 I N 0.542 120.904 120.570 -0.347 0.000 2.127 221 I HA -0.327 3.866 4.170 0.038 0.000 0.241 221 I C 2.224 178.105 176.117 -0.394 0.000 1.075 221 I CA 1.555 62.628 61.300 -0.379 0.000 1.334 221 I CB -1.328 36.660 38.000 -0.019 0.000 1.040 221 I HN 0.222 nan 8.210 nan 0.000 0.405 222 K N 0.352 120.597 120.400 -0.258 0.000 2.032 222 K HA -0.218 4.125 4.320 0.038 0.000 0.209 222 K C 2.148 178.592 176.600 -0.260 0.000 1.048 222 K CA 1.344 57.501 56.287 -0.216 0.000 0.927 222 K CB -1.135 31.276 32.500 -0.149 0.000 0.712 222 K HN 0.279 nan 8.250 nan 0.000 0.441 223 F N 1.859 121.520 119.950 -0.482 0.000 2.065 223 F HA -0.312 4.238 4.527 0.038 0.000 0.298 223 F C 2.281 177.784 175.800 -0.494 0.000 1.112 223 F CA 1.567 59.314 58.000 -0.421 0.000 1.212 223 F CB -0.609 38.094 39.000 -0.496 0.000 0.975 223 F HN -0.008 nan 8.300 nan 0.000 0.476 224 C N 0.501 119.432 119.300 -0.615 0.000 2.411 224 C HA -0.216 4.267 4.460 0.038 0.000 0.279 224 C C 2.484 177.120 174.990 -0.590 0.000 1.288 224 C CA 1.403 59.988 59.018 -0.721 0.000 1.764 224 C CB -1.560 25.698 27.740 -0.803 0.000 1.974 224 C HN 0.584 nan 8.230 nan 0.000 0.498 225 Q N 0.297 119.834 119.800 -0.439 0.000 2.425 225 Q HA 0.076 4.439 4.340 0.038 0.000 0.204 225 Q C 0.430 176.268 176.000 -0.269 0.000 0.933 225 Q CA 0.191 55.828 55.803 -0.276 0.000 0.939 225 Q CB 0.162 28.786 28.738 -0.190 0.000 1.044 225 Q HN 0.728 nan 8.270 nan 0.000 0.513 226 E N 1.450 121.436 120.200 -0.357 0.000 2.390 226 E HA 0.037 4.410 4.350 0.038 0.000 0.261 226 E C -0.208 176.223 176.600 -0.282 0.000 1.076 226 E CA -0.052 56.173 56.400 -0.290 0.000 0.905 226 E CB 0.611 30.125 29.700 -0.310 0.000 0.984 226 E HN -0.028 nan 8.360 nan 0.000 0.427 227 E N 2.207 122.292 120.200 -0.191 0.000 2.089 227 E HA 0.084 4.457 4.350 0.038 0.000 0.284 227 E C -1.335 175.175 176.600 -0.150 0.000 1.023 227 E CA -0.095 56.212 56.400 -0.155 0.000 0.819 227 E CB 0.751 30.390 29.700 -0.102 0.000 1.076 227 E HN 0.372 nan 8.360 nan 0.000 0.396 228 D N 3.581 123.881 120.400 -0.167 0.000 2.934 228 D HA 0.107 4.770 4.640 0.038 0.000 0.249 228 D C 0.335 176.572 176.300 -0.106 0.000 1.293 228 D CA -0.238 53.683 54.000 -0.133 0.000 0.812 228 D CB 0.204 40.905 40.800 -0.166 0.000 1.439 228 D HN 0.160 nan 8.370 nan 0.000 0.555 229 K N -0.251 120.106 120.400 -0.071 0.000 2.242 229 K HA -0.222 4.121 4.320 0.038 0.000 0.206 229 K C 1.906 178.492 176.600 -0.024 0.000 1.045 229 K CA 1.687 57.949 56.287 -0.042 0.000 0.930 229 K CB -0.125 32.359 32.500 -0.027 0.000 0.726 229 K HN 0.427 nan 8.250 nan 0.000 0.462 230 S N 0.225 115.910 115.700 -0.026 0.000 2.419 230 S HA -0.128 4.365 4.470 0.038 0.000 0.233 230 S C 1.761 176.365 174.600 0.006 0.000 1.016 230 S CA 1.467 59.663 58.200 -0.007 0.000 0.974 230 S CB -0.451 62.746 63.200 -0.005 0.000 0.786 230 S HN 0.420 nan 8.310 nan 0.000 0.492 231 T N -1.737 112.812 114.554 -0.008 0.000 3.182 231 T HA 0.362 4.735 4.350 0.038 0.000 0.277 231 T C 0.155 174.887 174.700 0.054 0.000 1.013 231 T CA -0.375 61.744 62.100 0.031 0.000 0.900 231 T CB -0.436 68.448 68.868 0.027 0.000 1.098 231 T HN 0.319 nan 8.240 nan 0.000 0.543 232 N N 1.377 120.095 118.700 0.030 0.000 2.776 232 N HA -0.139 4.624 4.740 0.038 0.000 0.249 232 N C -0.525 174.982 175.510 -0.004 0.000 1.111 232 N CA 0.572 53.666 53.050 0.074 0.000 0.711 232 N CB -0.956 37.650 38.487 0.197 0.000 1.065 232 N HN 0.652 nan 8.380 nan 0.000 0.556 233 R N 0.672 121.054 120.500 -0.198 0.000 2.604 233 R HA 0.442 4.805 4.340 0.038 0.000 0.287 233 R C -2.175 173.980 176.300 -0.241 0.000 0.970 233 R CA -1.512 54.342 56.100 -0.410 0.000 0.946 233 R CB 1.501 31.395 30.300 -0.677 0.000 1.127 233 R HN -0.039 nan 8.270 nan 0.000 0.473 234 P HA -0.019 nan 4.420 nan 0.000 0.272 234 P C -0.951 176.299 177.300 -0.083 0.000 1.223 234 P CA 0.088 63.041 63.100 -0.245 0.000 0.784 234 P CB 0.503 32.121 31.700 -0.137 0.000 0.923 235 Y N -0.382 119.909 120.300 -0.015 0.000 2.289 235 Y HA 0.225 4.798 4.550 0.039 0.000 0.332 235 Y C 1.574 177.559 175.900 0.142 0.000 1.324 235 Y CA -0.230 57.922 58.100 0.087 0.000 1.478 235 Y CB -0.206 38.354 38.460 0.166 0.000 1.378 235 Y HN 0.222 nan 8.280 nan 0.000 0.558 236 T N 0.418 115.155 114.554 0.305 0.000 2.909 236 T HA 0.326 4.699 4.350 0.038 0.000 0.286 236 T C -0.333 174.390 174.700 0.039 0.000 1.002 236 T CA -0.742 61.445 62.100 0.145 0.000 1.074 236 T CB 0.994 69.912 68.868 0.083 0.000 0.984 236 T HN 0.501 nan 8.240 nan 0.000 0.495 237 S N 2.359 117.999 115.700 -0.100 0.000 2.437 237 S HA 0.598 5.091 4.470 0.038 0.000 0.305 237 S C -0.838 173.652 174.600 -0.183 0.000 1.109 237 S CA -0.895 57.068 58.200 -0.395 0.000 1.099 237 S CB 0.134 63.089 63.200 -0.408 0.000 1.004 237 S HN 0.464 nan 8.310 nan 0.000 0.475 238 R N 3.318 123.725 120.500 -0.154 0.000 2.574 238 R HA 0.367 4.730 4.340 0.038 0.000 0.288 238 R C -2.068 174.306 176.300 0.123 0.000 1.004 238 R CA -0.556 55.544 56.100 0.000 0.000 0.895 238 R CB 1.482 31.796 30.300 0.023 0.000 1.191 238 R HN 0.791 nan 8.270 nan 0.000 0.444 239 Y N 3.256 123.544 120.300 -0.020 0.000 2.294 239 Y HA 0.312 4.886 4.550 0.040 0.000 0.329 239 Y C 0.417 176.354 175.900 0.061 0.000 1.135 239 Y CA -0.450 57.668 58.100 0.029 0.000 1.213 239 Y CB 0.815 39.275 38.460 -0.000 0.000 1.141 239 Y HN 0.651 nan 8.280 nan 0.000 0.446 240 I N 3.024 123.496 120.570 -0.163 0.000 2.500 240 I HA 0.029 4.222 4.170 0.038 0.000 0.252 240 I C 1.752 177.738 176.117 -0.217 0.000 1.142 240 I CA 1.620 62.847 61.300 -0.122 0.000 1.451 240 I CB -0.006 37.963 38.000 -0.050 0.000 1.093 240 I HN 0.983 nan 8.210 nan 0.000 0.430 241 G N 0.559 109.059 108.800 -0.501 0.000 2.179 241 G HA2 -0.232 3.751 3.960 0.038 0.000 0.220 241 G HA3 -0.232 3.751 3.960 0.038 0.000 0.220 241 G C 0.435 175.255 174.900 -0.134 0.000 0.990 241 G CA 0.166 45.055 45.100 -0.351 0.000 0.646 241 G HN 0.367 nan 8.290 nan 0.000 0.517 242 S N -0.016 115.616 115.700 -0.113 0.000 2.596 242 S HA 0.569 5.062 4.470 0.038 0.000 0.318 242 S C 1.199 175.772 174.600 -0.044 0.000 1.097 242 S CA 0.086 58.263 58.200 -0.038 0.000 1.080 242 S CB 1.278 64.468 63.200 -0.016 0.000 0.991 242 S HN 1.210 nan 8.310 nan 0.000 0.471 243 L N 6.886 128.077 121.223 -0.053 0.000 2.042 243 L HA -0.004 4.359 4.340 0.038 0.000 0.210 243 L C 1.926 178.660 176.870 -0.227 0.000 1.076 243 L CA 2.112 56.834 54.840 -0.197 0.000 0.749 243 L CB -0.769 41.138 42.059 -0.252 0.000 0.893 243 L HN 0.621 nan 8.230 nan 0.000 0.432 244 V N 0.083 119.863 119.914 -0.223 0.000 2.343 244 V HA -0.267 3.876 4.120 0.038 0.000 0.247 244 V C 2.794 178.768 176.094 -0.199 0.000 1.051 244 V CA 1.653 63.740 62.300 -0.354 0.000 1.036 244 V CB -1.275 30.372 31.823 -0.294 0.000 0.654 244 V HN 0.643 nan 8.190 nan 0.000 0.451 245 A N -0.599 122.179 122.820 -0.071 0.000 1.929 245 A HA -0.192 4.150 4.320 0.038 0.000 0.216 245 A C 2.039 179.669 177.584 0.077 0.000 1.176 245 A CA 1.677 53.726 52.037 0.020 0.000 0.628 245 A CB -0.462 18.549 19.000 0.019 0.000 0.816 245 A HN 0.533 nan 8.150 nan 0.000 0.444 246 D N -1.159 119.280 120.400 0.064 0.000 2.117 246 D HA -0.101 4.562 4.640 0.038 0.000 0.198 246 D C 1.656 178.051 176.300 0.157 0.000 0.982 246 D CA 1.085 55.167 54.000 0.136 0.000 0.828 246 D CB -0.309 40.643 40.800 0.255 0.000 0.967 246 D HN 0.468 nan 8.370 nan 0.000 0.464 247 F N 1.295 121.203 119.950 -0.069 0.000 2.075 247 F HA -0.240 4.309 4.527 0.037 0.000 0.297 247 F C 2.516 178.294 175.800 -0.037 0.000 1.113 247 F CA 1.764 59.720 58.000 -0.073 0.000 1.218 247 F CB -0.348 38.518 39.000 -0.224 0.000 0.984 247 F HN -0.023 nan 8.300 nan 0.000 0.472 248 H N 0.293 119.429 119.070 0.111 0.000 2.289 248 H HA -0.216 4.364 4.556 0.040 0.000 0.296 248 H C 2.583 177.896 175.328 -0.025 0.000 1.091 248 H CA 2.578 58.679 56.048 0.088 0.000 1.274 248 H CB -0.363 29.468 29.762 0.115 0.000 1.364 248 H HN 0.239 nan 8.280 nan 0.000 0.490 249 R N -0.091 120.414 120.500 0.009 0.000 2.070 249 R HA -0.144 4.219 4.340 0.038 0.000 0.233 249 R C 1.769 178.002 176.300 -0.112 0.000 1.137 249 R CA 1.738 57.806 56.100 -0.053 0.000 0.945 249 R CB -0.125 30.196 30.300 0.034 0.000 0.845 249 R HN 0.389 nan 8.270 nan 0.000 0.430 250 N N 1.062 119.715 118.700 -0.079 0.000 2.272 250 N HA -0.179 4.584 4.740 0.038 0.000 0.185 250 N C 1.608 177.021 175.510 -0.162 0.000 1.014 250 N CA 0.921 53.940 53.050 -0.051 0.000 0.870 250 N CB -0.295 38.214 38.487 0.036 0.000 0.975 250 N HN 0.242 nan 8.380 nan 0.000 0.433 251 L N 0.406 121.343 121.223 -0.477 0.000 2.072 251 L HA 0.080 4.443 4.340 0.038 0.000 0.205 251 L C 1.819 178.342 176.870 -0.578 0.000 1.079 251 L CA 1.263 55.534 54.840 -0.948 0.000 0.752 251 L CB -0.489 40.966 42.059 -1.007 0.000 0.906 251 L HN 0.057 nan 8.230 nan 0.000 0.436 252 L N -0.645 120.333 121.223 -0.407 0.000 2.072 252 L HA -0.061 4.302 4.340 0.038 0.000 0.205 252 L C 2.077 178.852 176.870 -0.158 0.000 1.079 252 L CA 0.893 55.565 54.840 -0.281 0.000 0.752 252 L CB -0.412 41.479 42.059 -0.281 0.000 0.906 252 L HN 0.183 nan 8.230 nan 0.000 0.436 253 K N -0.092 120.239 120.400 -0.115 0.000 2.353 253 K HA 0.291 4.634 4.320 0.038 0.000 0.195 253 K C 0.464 177.067 176.600 0.006 0.000 1.031 253 K CA 0.627 56.889 56.287 -0.042 0.000 1.079 253 K CB 0.811 33.296 32.500 -0.025 0.000 0.857 253 K HN 0.249 nan 8.250 nan 0.000 0.535 254 G N 0.422 109.241 108.800 0.031 0.000 2.879 254 G HA2 0.186 4.168 3.960 0.038 0.000 0.686 254 G HA3 0.186 4.168 3.960 0.038 0.000 0.686 254 G C -0.049 174.895 174.900 0.074 0.000 1.115 254 G CA -0.391 44.782 45.100 0.122 0.000 0.770 254 G HN 0.508 nan 8.290 nan 0.000 0.601 255 G N -0.112 108.736 108.800 0.080 0.000 2.337 255 G HA2 0.611 4.594 3.960 0.038 0.000 0.298 255 G HA3 0.611 4.594 3.960 0.038 0.000 0.298 255 G C -1.192 173.723 174.900 0.026 0.000 1.335 255 G CA -0.007 45.103 45.100 0.017 0.000 0.875 255 G HN 2.025 nan 8.290 nan 0.000 0.579 256 I N -0.482 120.123 120.570 0.058 0.000 2.647 256 I HA 0.783 4.976 4.170 0.038 0.000 0.295 256 I C -1.665 174.576 176.117 0.206 0.000 1.078 256 I CA -1.398 59.955 61.300 0.088 0.000 1.048 256 I CB 2.222 40.257 38.000 0.058 0.000 1.239 256 I HN 0.760 nan 8.210 nan 0.000 0.421 257 Y N 7.483 127.837 120.300 0.090 0.000 2.352 257 Y HA 0.728 5.301 4.550 0.039 0.000 0.339 257 Y C -1.870 174.093 175.900 0.105 0.000 0.992 257 Y CA -0.685 57.507 58.100 0.153 0.000 1.100 257 Y CB 1.370 39.954 38.460 0.207 0.000 1.192 257 Y HN 0.448 nan 8.280 nan 0.000 0.458 258 L N 7.056 128.026 121.223 -0.420 0.000 2.386 258 L HA 0.442 4.805 4.340 0.038 0.000 0.271 258 L C -1.564 174.967 176.870 -0.565 0.000 0.993 258 L CA -0.863 53.755 54.840 -0.370 0.000 0.819 258 L CB 1.854 43.872 42.059 -0.068 0.000 1.294 258 L HN 0.634 nan 8.230 nan 0.000 0.414 259 Y N 4.248 124.240 120.300 -0.514 0.000 2.489 259 Y HA 0.424 4.997 4.550 0.038 0.000 0.339 259 Y C -2.727 172.992 175.900 -0.301 0.000 1.135 259 Y CA -2.066 55.878 58.100 -0.260 0.000 1.321 259 Y CB 1.254 39.727 38.460 0.022 0.000 1.098 259 Y HN 0.406 nan 8.280 nan 0.000 0.590 260 P HA 0.247 nan 4.420 nan 0.000 0.282 260 P C -0.274 177.176 177.300 0.250 0.000 1.287 260 P CA -0.295 62.827 63.100 0.037 0.000 0.792 260 P CB 1.194 32.916 31.700 0.036 0.000 1.163 261 S N -0.948 114.904 115.700 0.253 0.000 2.576 261 S HA 0.455 4.948 4.470 0.038 0.000 0.276 261 S C 0.461 175.246 174.600 0.308 0.000 1.339 261 S CA -0.050 58.314 58.200 0.273 0.000 1.039 261 S CB -0.293 63.031 63.200 0.207 0.000 0.902 261 S HN 0.764 nan 8.310 nan 0.000 0.516 262 T N -1.714 113.019 114.554 0.298 0.000 2.626 262 T HA 0.766 5.139 4.350 0.038 0.000 0.279 262 T C 1.189 175.966 174.700 0.128 0.000 0.983 262 T CA -0.410 61.828 62.100 0.230 0.000 1.059 262 T CB 0.587 69.604 68.868 0.248 0.000 1.396 262 T HN 0.786 nan 8.240 nan 0.000 0.519 263 A N 0.673 123.527 122.820 0.057 0.000 1.873 263 A HA 0.097 4.440 4.320 0.038 0.000 0.215 263 A C 2.434 180.005 177.584 -0.021 0.000 1.186 263 A CA 1.976 54.021 52.037 0.014 0.000 0.616 263 A CB -1.470 17.521 19.000 -0.013 0.000 0.823 263 A HN 0.744 nan 8.150 nan 0.000 0.442 264 S N -0.647 115.008 115.700 -0.074 0.000 2.406 264 S HA -0.026 4.466 4.470 0.038 0.000 0.228 264 S C 0.378 174.701 174.600 -0.460 0.000 1.020 264 S CA 0.553 58.586 58.200 -0.279 0.000 0.965 264 S CB -0.180 62.798 63.200 -0.370 0.000 0.798 264 S HN 0.673 nan 8.310 nan 0.000 0.488 265 H N -0.203 118.941 119.070 0.123 0.000 2.854 265 H HA 0.273 4.852 4.556 0.038 0.000 0.275 265 H C -2.338 173.064 175.328 0.122 0.000 1.198 265 H CA -1.940 54.180 56.048 0.120 0.000 1.489 265 H CB 1.153 31.004 29.762 0.149 0.000 1.519 265 H HN 0.067 nan 8.280 nan 0.000 0.503 266 P HA -0.132 nan 4.420 nan 0.000 0.216 266 P C 0.554 177.941 177.300 0.146 0.000 1.150 266 P CA 1.362 64.543 63.100 0.134 0.000 0.843 266 P CB 0.475 32.231 31.700 0.092 0.000 0.787 267 D N -0.985 119.505 120.400 0.150 0.000 2.615 267 D HA 0.309 4.972 4.640 0.038 0.000 0.236 267 D C 0.979 177.354 176.300 0.124 0.000 1.233 267 D CA 0.263 54.338 54.000 0.125 0.000 0.829 267 D CB 0.071 40.927 40.800 0.094 0.000 1.024 267 D HN 0.052 nan 8.370 nan 0.000 0.490 268 G N 1.577 110.484 108.800 0.178 0.000 2.795 268 G HA2 -0.291 3.692 3.960 0.038 0.000 0.664 268 G HA3 -0.291 3.692 3.960 0.038 0.000 0.664 268 G C 0.425 175.312 174.900 -0.022 0.000 1.381 268 G CA -0.067 45.122 45.100 0.149 0.000 0.853 268 G HN 0.253 nan 8.290 nan 0.000 0.545 269 K N -0.881 119.298 120.400 -0.369 0.000 2.287 269 K HA 0.277 4.620 4.320 0.038 0.000 0.199 269 K C 1.381 177.661 176.600 -0.533 0.000 1.061 269 K CA -0.093 55.713 56.287 -0.801 0.000 0.976 269 K CB -0.088 31.627 32.500 -1.307 0.000 0.898 269 K HN 0.524 nan 8.250 nan 0.000 0.492 270 L N 3.492 124.432 121.223 -0.472 0.000 2.483 270 L HA 0.111 4.474 4.340 0.038 0.000 0.276 270 L C 0.280 177.030 176.870 -0.199 0.000 1.213 270 L CA -0.454 54.197 54.840 -0.315 0.000 0.843 270 L CB 0.216 42.082 42.059 -0.322 0.000 1.107 270 L HN 0.135 nan 8.230 nan 0.000 0.487 271 R N 2.064 122.487 120.500 -0.128 0.000 2.340 271 R HA 0.099 4.462 4.340 0.038 0.000 0.300 271 R C 0.785 177.019 176.300 -0.110 0.000 1.069 271 R CA -0.592 55.489 56.100 -0.030 0.000 0.984 271 R CB 0.821 31.224 30.300 0.171 0.000 1.003 271 R HN 0.509 nan 8.270 nan 0.000 0.459 272 L N 3.782 124.941 121.223 -0.107 0.000 2.046 272 L HA -0.122 4.241 4.340 0.038 0.000 0.208 272 L C 1.693 178.472 176.870 -0.151 0.000 1.077 272 L CA 1.883 56.646 54.840 -0.128 0.000 0.747 272 L CB -0.285 41.728 42.059 -0.077 0.000 0.896 272 L HN 0.636 nan 8.230 nan 0.000 0.432 273 L N -2.317 118.768 121.223 -0.228 0.000 2.127 273 L HA -0.102 4.261 4.340 0.038 0.000 0.203 273 L C 2.169 178.870 176.870 -0.282 0.000 1.080 273 L CA 0.860 55.513 54.840 -0.313 0.000 0.768 273 L CB -0.661 41.060 42.059 -0.563 0.000 0.924 273 L HN 0.206 nan 8.230 nan 0.000 0.444 274 Y N -0.384 119.873 120.300 -0.071 0.000 2.517 274 Y HA 0.033 4.606 4.550 0.038 0.000 0.281 274 Y C 2.033 177.871 175.900 -0.102 0.000 1.125 274 Y CA 0.255 58.319 58.100 -0.060 0.000 1.283 274 Y CB 0.163 38.580 38.460 -0.072 0.000 1.042 274 Y HN 0.175 nan 8.280 nan 0.000 0.547 275 E N -1.886 118.289 120.200 -0.042 0.000 2.905 275 E HA 0.000 4.373 4.350 0.038 0.000 0.197 275 E C 1.861 178.242 176.600 -0.366 0.000 1.016 275 E CA 0.549 56.835 56.400 -0.191 0.000 1.307 275 E CB -0.388 29.174 29.700 -0.229 0.000 1.255 275 E HN 0.201 nan 8.360 nan 0.000 0.527 276 C N 1.944 120.936 119.300 -0.513 0.000 2.413 276 C HA -0.090 4.393 4.460 0.038 0.000 0.278 276 C C 2.449 177.315 174.990 -0.207 0.000 1.224 276 C CA 0.839 59.402 59.018 -0.758 0.000 1.732 276 C CB -1.042 26.346 27.740 -0.588 0.000 2.050 276 C HN 0.441 nan 8.230 nan 0.000 0.463 277 N N 0.971 119.621 118.700 -0.083 0.000 2.043 277 N HA -0.042 4.721 4.740 0.038 0.000 0.193 277 N C -1.489 174.066 175.510 0.075 0.000 1.037 277 N CA 1.206 54.279 53.050 0.038 0.000 0.851 277 N CB -1.885 36.634 38.487 0.054 0.000 1.027 277 N HN 0.454 nan 8.380 nan 0.000 0.422 281 F N 1.497 121.511 119.950 0.107 0.000 2.161 281 F HA -0.122 4.428 4.527 0.039 0.000 0.300 281 F C 1.802 177.659 175.800 0.095 0.000 1.089 281 F CA 1.758 59.797 58.000 0.065 0.000 1.282 281 F CB 0.030 39.027 39.000 -0.006 0.000 1.010 281 F HN 0.252 nan 8.300 nan 0.000 0.485 282 L N -0.047 121.272 121.223 0.160 0.000 2.044 282 L HA -0.139 4.224 4.340 0.038 0.000 0.205 282 L C 2.914 179.990 176.870 0.343 0.000 1.075 282 L CA 0.957 55.862 54.840 0.109 0.000 0.747 282 L CB -1.041 41.109 42.059 0.152 0.000 0.903 282 L HN 0.147 nan 8.230 nan 0.000 0.435 283 A N -0.005 123.155 122.820 0.566 0.000 1.892 283 A HA -0.269 4.074 4.320 0.038 0.000 0.218 283 A C 2.177 179.999 177.584 0.398 0.000 1.188 283 A CA 1.986 54.383 52.037 0.599 0.000 0.631 283 A CB -0.570 18.733 19.000 0.505 0.000 0.822 283 A HN 0.445 nan 8.150 nan 0.000 0.447 284 E N -0.781 119.588 120.200 0.282 0.000 2.077 284 E HA -0.195 4.178 4.350 0.038 0.000 0.193 284 E C 2.155 178.864 176.600 0.180 0.000 0.989 284 E CA 1.156 57.679 56.400 0.205 0.000 0.800 284 E CB -0.134 29.694 29.700 0.214 0.000 0.746 284 E HN 0.524 nan 8.360 nan 0.000 0.452 285 Q N -0.652 119.240 119.800 0.154 0.000 2.439 285 Q HA -0.066 4.297 4.340 0.038 0.000 0.211 285 Q C 1.449 177.474 176.000 0.043 0.000 0.978 285 Q CA 0.884 56.719 55.803 0.054 0.000 0.897 285 Q CB 0.222 28.890 28.738 -0.117 0.000 0.956 285 Q HN 0.192 nan 8.270 nan 0.000 0.483 286 A N -0.986 121.910 122.820 0.127 0.000 2.308 286 A HA 0.433 4.776 4.320 0.038 0.000 0.217 286 A C 1.334 179.083 177.584 0.275 0.000 1.216 286 A CA 0.719 52.833 52.037 0.128 0.000 0.864 286 A CB 0.241 19.259 19.000 0.030 0.000 0.902 286 A HN 0.337 nan 8.150 nan 0.000 0.499 287 G N -1.826 107.108 108.800 0.224 0.000 2.157 287 G HA2 -0.032 3.951 3.960 0.038 0.000 0.239 287 G HA3 -0.032 3.951 3.960 0.038 0.000 0.239 287 G C 0.738 175.683 174.900 0.075 0.000 0.982 287 G CA 0.301 45.496 45.100 0.159 0.000 0.650 287 G HN 1.271 nan 8.290 nan 0.000 0.527 288 G N -0.728 108.095 108.800 0.039 0.000 2.606 288 G HA2 0.679 4.662 3.960 0.038 0.000 0.262 288 G HA3 0.679 4.662 3.960 0.038 0.000 0.262 288 G C -0.235 174.549 174.900 -0.193 0.000 1.394 288 G CA 0.099 44.930 45.100 -0.448 0.000 1.044 288 G HN 0.633 nan 8.290 nan 0.000 0.553 289 K N -1.585 118.671 120.400 -0.240 0.000 2.523 289 K HA 0.598 4.941 4.320 0.038 0.000 0.257 289 K C -1.596 174.954 176.600 -0.082 0.000 0.932 289 K CA -0.750 55.474 56.287 -0.104 0.000 0.812 289 K CB 2.102 34.533 32.500 -0.116 0.000 1.326 289 K HN 0.703 nan 8.250 nan 0.000 0.433 290 A N 2.015 124.831 122.820 -0.006 0.000 2.357 290 A HA 0.605 4.948 4.320 0.038 0.000 0.295 290 A C -1.168 176.445 177.584 0.047 0.000 1.121 290 A CA -0.518 51.509 52.037 -0.018 0.000 0.742 290 A CB 1.547 20.619 19.000 0.120 0.000 1.181 290 A HN 0.578 nan 8.150 nan 0.000 0.454 291 S N 0.967 116.692 115.700 0.041 0.000 2.627 291 S HA 0.593 5.086 4.470 0.038 0.000 0.283 291 S C -0.493 174.284 174.600 0.295 0.000 1.127 291 S CA 0.018 58.303 58.200 0.142 0.000 0.863 291 S CB 1.630 64.878 63.200 0.079 0.000 1.121 291 S HN 0.776 nan 8.310 nan 0.000 0.479 292 D N 0.228 120.810 120.400 0.303 0.000 2.368 292 D HA 0.339 5.002 4.640 0.038 0.000 0.218 292 D C 1.235 177.820 176.300 0.474 0.000 1.112 292 D CA 0.580 54.808 54.000 0.380 0.000 0.834 292 D CB -0.043 40.903 40.800 0.243 0.000 0.953 292 D HN 1.115 nan 8.370 nan 0.000 0.505 293 G N 0.201 109.197 108.800 0.327 0.000 2.259 293 G HA2 -0.303 3.680 3.960 0.038 0.000 0.217 293 G HA3 -0.303 3.680 3.960 0.038 0.000 0.217 293 G C 1.045 175.913 174.900 -0.053 0.000 1.001 293 G CA 0.317 45.382 45.100 -0.059 0.000 0.627 293 G HN 0.450 nan 8.290 nan 0.000 0.501 294 K N 0.029 120.449 120.400 0.033 0.000 2.638 294 K HA 0.262 4.605 4.320 0.038 0.000 0.207 294 K C 0.676 177.289 176.600 0.023 0.000 1.429 294 K CA 0.546 56.840 56.287 0.011 0.000 0.957 294 K CB 0.466 32.980 32.500 0.025 0.000 1.733 294 K HN 0.531 nan 8.250 nan 0.000 0.474 295 E N 1.748 121.979 120.200 0.052 0.000 2.232 295 E HA 0.303 4.676 4.350 0.038 0.000 0.264 295 E C -0.746 175.895 176.600 0.068 0.000 0.973 295 E CA -0.986 55.444 56.400 0.049 0.000 0.849 295 E CB 1.616 31.343 29.700 0.046 0.000 1.198 295 E HN -0.022 nan 8.360 nan 0.000 0.407 296 R N 1.745 122.278 120.500 0.056 0.000 2.351 296 R HA 0.024 4.387 4.340 0.038 0.000 0.318 296 R C 1.007 177.361 176.300 0.091 0.000 1.055 296 R CA -0.315 55.826 56.100 0.068 0.000 0.968 296 R CB 0.257 30.586 30.300 0.049 0.000 0.974 296 R HN 0.669 nan 8.270 nan 0.000 0.439 297 I N 5.072 125.723 120.570 0.135 0.000 2.145 297 I HA -0.363 3.830 4.170 0.038 0.000 0.244 297 I C 1.898 178.080 176.117 0.109 0.000 1.075 297 I CA 1.613 63.009 61.300 0.160 0.000 1.332 297 I CB -0.645 37.523 38.000 0.280 0.000 1.033 297 I HN 0.779 nan 8.210 nan 0.000 0.410 298 L N 0.060 121.341 121.223 0.097 0.000 2.353 298 L HA -0.182 4.181 4.340 0.038 0.000 0.220 298 L C 1.249 178.137 176.870 0.030 0.000 1.133 298 L CA 0.926 55.798 54.840 0.054 0.000 0.798 298 L CB -0.456 41.622 42.059 0.032 0.000 0.922 298 L HN 0.240 nan 8.230 nan 0.000 0.445 299 D N -0.413 120.008 120.400 0.035 0.000 2.369 299 D HA 0.238 4.901 4.640 0.038 0.000 0.211 299 D C 0.716 177.029 176.300 0.022 0.000 1.077 299 D CA 0.116 54.129 54.000 0.021 0.000 0.842 299 D CB 0.596 41.408 40.800 0.019 0.000 0.947 299 D HN 0.210 nan 8.370 nan 0.000 0.509 300 I N 2.047 122.635 120.570 0.031 0.000 2.496 300 I HA 0.008 4.201 4.170 0.038 0.000 0.285 300 I C 0.450 176.572 176.117 0.008 0.000 1.080 300 I CA -0.270 61.046 61.300 0.025 0.000 1.404 300 I CB 1.068 39.090 38.000 0.037 0.000 1.403 300 I HN -0.269 nan 8.210 nan 0.000 0.539 301 I N 8.178 128.749 120.570 0.001 0.000 2.337 301 I HA 0.252 4.445 4.170 0.038 0.000 0.291 301 I C -2.036 174.069 176.117 -0.020 0.000 1.046 301 I CA -2.184 59.108 61.300 -0.014 0.000 1.324 301 I CB 0.044 38.036 38.000 -0.012 0.000 1.409 301 I HN 0.190 nan 8.210 nan 0.000 0.494 302 P HA 0.158 nan 4.420 nan 0.000 0.268 302 P C 0.279 177.557 177.300 -0.036 0.000 1.205 302 P CA 0.034 63.106 63.100 -0.047 0.000 0.771 302 P CB 1.099 32.748 31.700 -0.084 0.000 0.858 303 E N -0.262 119.924 120.200 -0.023 0.000 2.332 303 E HA 0.055 4.428 4.350 0.038 0.000 0.202 303 E C 0.307 176.902 176.600 -0.008 0.000 0.877 303 E CA 0.510 56.903 56.400 -0.011 0.000 0.979 303 E CB 0.364 30.065 29.700 0.002 0.000 0.969 303 E HN 0.568 nan 8.360 nan 0.000 0.495 304 T N -2.612 111.938 114.554 -0.007 0.000 2.883 304 T HA 0.355 4.728 4.350 0.038 0.000 0.296 304 T C 0.727 175.416 174.700 -0.017 0.000 1.117 304 T CA -0.780 61.326 62.100 0.009 0.000 1.006 304 T CB 1.439 70.333 68.868 0.044 0.000 1.191 304 T HN -0.064 nan 8.240 nan 0.000 0.508 305 L N -0.195 121.029 121.223 0.000 0.000 2.093 305 L HA -0.007 4.356 4.340 0.038 0.000 0.208 305 L C 1.329 178.084 176.870 -0.192 0.000 1.085 305 L CA 1.498 56.276 54.840 -0.104 0.000 0.755 305 L CB -0.289 41.741 42.059 -0.049 0.000 0.904 305 L HN 0.819 nan 8.230 nan 0.000 0.435 306 H N -1.527 117.583 119.070 0.065 0.000 2.488 306 H HA 0.159 4.737 4.556 0.038 0.000 0.294 306 H C 0.171 175.532 175.328 0.056 0.000 1.088 306 H CA -0.343 55.775 56.048 0.117 0.000 1.086 306 H CB 0.041 29.862 29.762 0.099 0.000 1.569 306 H HN 0.250 nan 8.280 nan 0.000 0.548 307 Q N 1.723 121.565 119.800 0.069 0.000 2.286 307 Q HA 0.060 4.423 4.340 0.038 0.000 0.290 307 Q C -0.197 175.818 176.000 0.025 0.000 1.049 307 Q CA 0.128 55.956 55.803 0.041 0.000 0.923 307 Q CB 0.630 29.371 28.738 0.004 0.000 1.183 307 Q HN 0.469 nan 8.270 nan 0.000 0.383 308 R N 2.129 122.647 120.500 0.030 0.000 2.691 308 R HA 0.678 5.040 4.340 0.038 0.000 0.259 308 R C -0.760 175.543 176.300 0.004 0.000 1.048 308 R CA -0.827 55.272 56.100 -0.001 0.000 1.086 308 R CB 1.218 31.518 30.300 0.001 0.000 1.166 308 R HN 0.489 nan 8.270 nan 0.000 0.526 309 R N -0.651 119.841 120.500 -0.013 0.000 2.634 309 R HA 0.218 4.581 4.340 0.038 0.000 0.263 309 R C -1.393 174.940 176.300 0.055 0.000 1.060 309 R CA -0.276 55.844 56.100 0.035 0.000 0.898 309 R CB 1.846 32.167 30.300 0.036 0.000 1.253 309 R HN 0.684 nan 8.270 nan 0.000 0.461 310 S N 2.672 118.438 115.700 0.109 0.000 2.568 310 S HA 0.392 4.885 4.470 0.038 0.000 0.282 310 S C -0.770 173.887 174.600 0.096 0.000 1.338 310 S CA 0.130 58.380 58.200 0.084 0.000 1.045 310 S CB 0.171 63.479 63.200 0.181 0.000 0.873 310 S HN 0.392 nan 8.310 nan 0.000 0.516 311 F N 2.192 121.910 119.950 -0.386 0.000 2.557 311 F HA 0.560 5.110 4.527 0.038 0.000 0.316 311 F C -1.749 173.677 175.800 -0.624 0.000 1.141 311 F CA -1.088 56.752 58.000 -0.267 0.000 0.922 311 F CB 1.039 40.040 39.000 0.002 0.000 1.194 311 F HN 0.495 nan 8.300 nan 0.000 0.443 312 F N 6.459 126.283 119.950 -0.210 0.000 2.659 312 F HA 0.573 5.124 4.527 0.039 0.000 0.342 312 F C -0.898 174.648 175.800 -0.424 0.000 1.168 312 F CA -1.021 56.835 58.000 -0.240 0.000 1.003 312 F CB 1.773 40.668 39.000 -0.175 0.000 1.267 312 F HN 0.219 nan 8.300 nan 0.000 0.463 313 V N 2.990 122.730 119.914 -0.289 0.000 2.876 313 V HA 1.007 5.150 4.120 0.038 0.000 0.312 313 V C -0.263 175.777 176.094 -0.090 0.000 1.085 313 V CA 0.281 62.425 62.300 -0.261 0.000 0.945 313 V CB 1.570 33.160 31.823 -0.388 0.000 1.017 313 V HN 1.005 nan 8.190 nan 0.000 0.428 314 G N 4.614 113.283 108.800 -0.218 0.000 2.334 314 G HA2 -0.006 3.977 3.960 0.038 0.000 0.249 314 G HA3 -0.006 3.977 3.960 0.038 0.000 0.249 314 G C -0.924 173.462 174.900 -0.857 0.000 1.327 314 G CA -0.499 44.364 45.100 -0.395 0.000 0.979 314 G HN 0.898 nan 8.290 nan 0.000 0.471 315 N N 1.518 119.804 118.700 -0.689 0.000 2.356 315 N HA 0.239 5.002 4.740 0.038 0.000 0.252 315 N C 1.366 176.642 175.510 -0.389 0.000 1.241 315 N CA 0.814 53.537 53.050 -0.544 0.000 0.861 315 N CB 0.908 39.271 38.487 -0.207 0.000 1.075 315 N HN 0.664 nan 8.380 nan 0.000 0.461 316 D N 1.164 121.410 120.400 -0.256 0.000 2.123 316 D HA -0.214 4.449 4.640 0.038 0.000 0.196 316 D C 0.507 176.763 176.300 -0.073 0.000 0.992 316 D CA 1.501 55.416 54.000 -0.142 0.000 0.833 316 D CB -0.744 40.016 40.800 -0.067 0.000 0.954 316 D HN 0.833 nan 8.370 nan 0.000 0.455 320 E N 1.301 121.402 120.200 -0.166 0.000 2.085 320 E HA -0.239 4.134 4.350 0.038 0.000 0.194 320 E C 1.538 178.044 176.600 -0.156 0.000 0.994 320 E CA 1.819 58.140 56.400 -0.131 0.000 0.801 320 E CB -0.075 29.585 29.700 -0.068 0.000 0.743 320 E HN 0.624 nan 8.360 nan 0.000 0.453 321 D N 0.331 120.649 120.400 -0.136 0.000 2.104 321 D HA -0.149 4.514 4.640 0.038 0.000 0.194 321 D C 2.127 178.358 176.300 -0.116 0.000 0.994 321 D CA 0.943 54.884 54.000 -0.099 0.000 0.830 321 D CB -0.347 40.490 40.800 0.063 0.000 0.959 321 D HN 0.025 nan 8.370 nan 0.000 0.452 322 V N 1.351 120.994 119.914 -0.451 0.000 2.287 322 V HA -0.251 3.892 4.120 0.038 0.000 0.248 322 V C 2.347 178.216 176.094 -0.375 0.000 1.053 322 V CA 1.770 63.694 62.300 -0.628 0.000 1.027 322 V CB -0.468 30.790 31.823 -0.941 0.000 0.646 322 V HN 0.218 nan 8.190 nan 0.000 0.447 323 E N -0.523 119.478 120.200 -0.333 0.000 2.110 323 E HA -0.251 4.122 4.350 0.038 0.000 0.193 323 E C 2.477 178.979 176.600 -0.162 0.000 0.988 323 E CA 1.181 57.437 56.400 -0.239 0.000 0.804 323 E CB -0.174 29.417 29.700 -0.181 0.000 0.745 323 E HN 0.435 nan 8.360 nan 0.000 0.458 324 R N -0.049 120.349 120.500 -0.171 0.000 2.066 324 R HA -0.118 4.245 4.340 0.038 0.000 0.232 324 R C 2.120 178.310 176.300 -0.184 0.000 1.131 324 R CA 1.222 57.197 56.100 -0.209 0.000 0.955 324 R CB -0.180 29.934 30.300 -0.310 0.000 0.851 324 R HN 0.135 nan 8.270 nan 0.000 0.432 325 F N 0.660 120.567 119.950 -0.072 0.000 2.171 325 F HA -0.170 4.380 4.527 0.038 0.000 0.300 325 F C 2.201 178.065 175.800 0.106 0.000 1.090 325 F CA 1.085 59.132 58.000 0.079 0.000 1.293 325 F CB -0.142 38.873 39.000 0.025 0.000 1.013 325 F HN 0.025 nan 8.300 nan 0.000 0.486 326 I N -0.577 120.067 120.570 0.123 0.000 2.226 326 I HA -0.304 3.888 4.170 0.038 0.000 0.245 326 I C 2.567 178.713 176.117 0.048 0.000 1.100 326 I CA 1.216 62.548 61.300 0.054 0.000 1.374 326 I CB -0.387 37.567 38.000 -0.077 0.000 1.057 326 I HN 0.053 nan 8.210 nan 0.000 0.413 327 R N 1.026 121.520 120.500 -0.011 0.000 2.070 327 R HA -0.184 4.178 4.340 0.038 0.000 0.232 327 R C 2.181 178.436 176.300 -0.075 0.000 1.138 327 R CA 1.750 57.820 56.100 -0.049 0.000 0.936 327 R CB -0.149 30.099 30.300 -0.087 0.000 0.839 327 R HN 0.286 nan 8.270 nan 0.000 0.429 328 E N -1.297 118.832 120.200 -0.118 0.000 2.265 328 E HA -0.132 4.241 4.350 0.038 0.000 0.196 328 E C -0.324 175.959 176.600 -0.528 0.000 0.996 328 E CA 0.730 56.937 56.400 -0.322 0.000 0.832 328 E CB 0.198 29.662 29.700 -0.395 0.000 0.756 328 E HN 0.210 nan 8.360 nan 0.000 0.491 329 F N 0.666 120.627 119.950 0.019 0.000 2.660 329 F HA 0.271 4.821 4.527 0.038 0.000 0.352 329 F C -2.227 173.588 175.800 0.025 0.000 1.257 329 F CA -2.426 55.597 58.000 0.039 0.000 1.200 329 F CB 1.105 40.154 39.000 0.082 0.000 1.473 329 F HN -0.155 nan 8.300 nan 0.000 0.561 330 P HA 0.127 nan 4.420 nan 0.000 0.276 330 P C -0.540 176.813 177.300 0.088 0.000 1.261 330 P CA -0.056 63.092 63.100 0.080 0.000 0.800 330 P CB 1.049 32.768 31.700 0.031 0.000 1.066 331 D N -1.374 119.067 120.400 0.070 0.000 5.864 331 D HA -0.107 4.556 4.640 0.038 0.000 0.244 331 D C 0.030 176.374 176.300 0.073 0.000 1.511 331 D CA 0.724 54.762 54.000 0.064 0.000 1.451 331 D CB -0.477 40.354 40.800 0.053 0.000 0.732 331 D HN 0.633 nan 8.370 nan 0.000 0.394 332 A N 0.000 122.860 122.820 0.067 0.000 2.254 332 A HA 0.000 4.343 4.320 0.038 0.000 0.244 332 A CA 0.000 52.072 52.037 0.058 0.000 0.836 332 A CB 0.000 19.035 19.000 0.059 0.000 0.831 332 A HN 0.000 nan 8.150 nan 0.000 0.486