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 2qvr_1_A DATA FIRST_RESID 2 DATA SEQUENCE KTLGEFIVEK QHEFSHATGE LTALLSAIKL GAKIIHRDIN KAGLVDILGA DATA SEQUENCE SGAENVQGEV QQKLDLFANE 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 0.000 176.716 176.600 0.193 0.000 0.988 2 K CA 0.000 56.368 56.287 0.135 0.000 0.838 2 K CB 0.000 32.602 32.500 0.170 0.000 1.064 3 T N 0.873 115.536 114.554 0.182 0.000 2.788 3 T HA 0.148 4.523 4.350 0.042 0.000 0.287 3 T C 1.268 176.129 174.700 0.267 0.000 1.007 3 T CA -0.652 61.573 62.100 0.209 0.000 1.005 3 T CB 0.851 69.798 68.868 0.131 0.000 1.012 3 T HN 0.523 nan 8.240 nan 0.000 0.530 4 L N 1.948 123.269 121.223 0.164 0.000 2.046 4 L HA 0.169 4.534 4.340 0.042 0.000 0.208 4 L C 2.574 179.404 176.870 -0.067 0.000 1.077 4 L CA 2.559 57.272 54.840 -0.212 0.000 0.747 4 L CB -1.467 40.253 42.059 -0.565 0.000 0.896 4 L HN 0.964 nan 8.230 nan 0.000 0.432 5 G N -1.090 107.693 108.800 -0.027 0.000 2.440 5 G HA2 -0.256 3.729 3.960 0.042 0.000 0.218 5 G HA3 -0.256 3.729 3.960 0.042 0.000 0.218 5 G C 1.417 176.334 174.900 0.028 0.000 1.154 5 G CA 0.863 45.948 45.100 -0.026 0.000 0.767 5 G HN 0.582 nan 8.290 nan 0.000 0.552 6 E N -0.590 119.660 120.200 0.083 0.000 2.152 6 E HA -0.030 4.345 4.350 0.042 0.000 0.192 6 E C 2.031 178.700 176.600 0.114 0.000 0.983 6 E CA 0.363 56.813 56.400 0.084 0.000 0.818 6 E CB -0.165 29.592 29.700 0.095 0.000 0.758 6 E HN 0.488 nan 8.360 nan 0.000 0.467 7 F N 1.468 121.454 119.950 0.059 0.000 2.146 7 F HA -0.120 4.433 4.527 0.043 0.000 0.298 7 F C 1.972 177.791 175.800 0.032 0.000 1.096 7 F CA 1.168 59.220 58.000 0.087 0.000 1.275 7 F CB 0.017 39.176 39.000 0.264 0.000 1.008 7 F HN -0.114 nan 8.300 nan 0.000 0.480 8 I N -0.798 119.864 120.570 0.155 0.000 2.226 8 I HA -0.293 3.902 4.170 0.042 0.000 0.245 8 I C 2.256 178.333 176.117 -0.067 0.000 1.100 8 I CA 1.027 62.341 61.300 0.024 0.000 1.374 8 I CB -0.597 37.369 38.000 -0.057 0.000 1.057 8 I HN -0.017 nan 8.210 nan 0.000 0.413 9 V N 0.666 120.547 119.914 -0.056 0.000 2.295 9 V HA -0.307 3.838 4.120 0.042 0.000 0.246 9 V C 2.489 178.523 176.094 -0.101 0.000 1.049 9 V CA 2.138 64.401 62.300 -0.062 0.000 1.024 9 V CB -0.591 31.209 31.823 -0.038 0.000 0.648 9 V HN 0.483 nan 8.190 nan 0.000 0.447 10 E N 0.344 120.458 120.200 -0.142 0.000 2.023 10 E HA -0.226 4.149 4.350 0.042 0.000 0.196 10 E C 0.885 177.337 176.600 -0.247 0.000 1.003 10 E CA 1.013 57.295 56.400 -0.197 0.000 0.809 10 E CB 0.027 29.575 29.700 -0.253 0.000 0.755 10 E HN 0.320 nan 8.360 nan 0.000 0.449 11 K N 1.874 122.060 120.400 -0.357 0.000 3.000 11 K HA 0.006 4.351 4.320 0.042 0.000 0.265 11 K C 0.989 177.519 176.600 -0.117 0.000 1.260 11 K CA 0.318 56.443 56.287 -0.270 0.000 1.209 11 K CB 0.021 32.293 32.500 -0.380 0.000 1.484 11 K HN 0.353 nan 8.250 nan 0.000 0.283 12 Q N -0.116 119.600 119.800 -0.140 0.000 2.096 12 Q HA -0.178 4.187 4.340 0.042 0.000 0.204 12 Q C 1.205 177.197 176.000 -0.014 0.000 0.982 12 Q CA 1.295 57.045 55.803 -0.088 0.000 0.850 12 Q CB -0.073 28.568 28.738 -0.162 0.000 0.901 12 Q HN 0.560 nan 8.270 nan 0.000 0.422 13 H N 0.680 119.790 119.070 0.066 0.000 2.489 13 H HA 0.014 4.595 4.556 0.042 0.000 0.293 13 H C 0.444 175.683 175.328 -0.148 0.000 1.066 13 H CA 0.728 56.781 56.048 0.007 0.000 1.305 13 H CB -0.006 29.790 29.762 0.057 0.000 1.386 13 H HN 0.392 nan 8.280 nan 0.000 0.551 14 E N -0.452 119.795 120.200 0.079 0.000 2.385 14 E HA 0.087 4.462 4.350 0.042 0.000 0.254 14 E C -0.074 176.630 176.600 0.173 0.000 1.228 14 E CA -0.636 55.834 56.400 0.117 0.000 0.956 14 E CB 0.825 30.643 29.700 0.197 0.000 1.116 14 E HN 0.069 nan 8.360 nan 0.000 0.507 15 F N 1.117 121.093 119.950 0.043 0.000 3.057 15 F HA -0.336 4.218 4.527 0.044 0.000 0.287 15 F C 0.721 176.539 175.800 0.029 0.000 0.834 15 F CA 1.053 59.089 58.000 0.060 0.000 1.147 15 F CB -1.659 37.386 39.000 0.074 0.000 1.245 15 F HN 0.449 nan 8.300 nan 0.000 0.509 16 S N 1.173 116.793 115.700 -0.133 0.000 3.533 16 S HA -0.290 4.205 4.470 0.042 0.000 0.347 16 S C 0.079 174.650 174.600 -0.048 0.000 1.101 16 S CA 1.250 59.351 58.200 -0.165 0.000 1.009 16 S CB -1.809 61.296 63.200 -0.158 0.000 0.916 16 S HN 1.333 nan 8.310 nan 0.000 0.496 17 H N -2.157 116.985 119.070 0.121 0.000 3.025 17 H HA -0.136 4.445 4.556 0.042 0.000 0.306 17 H C 0.285 175.714 175.328 0.168 0.000 0.903 17 H CA 0.969 57.101 56.048 0.141 0.000 0.966 17 H CB -1.754 28.069 29.762 0.102 0.000 1.577 17 H HN 1.161 nan 8.280 nan 0.000 0.333 18 A N 2.120 125.171 122.820 0.384 0.000 2.683 18 A HA 0.231 4.576 4.320 0.042 0.000 0.207 18 A C 1.623 179.396 177.584 0.314 0.000 0.945 18 A CA 0.327 52.599 52.037 0.392 0.000 1.233 18 A CB 0.088 19.354 19.000 0.443 0.000 1.227 18 A HN 0.482 nan 8.150 nan 0.000 0.470 19 T N 0.176 114.852 114.554 0.202 0.000 2.635 19 T HA -0.292 4.083 4.350 0.042 0.000 0.265 19 T C 2.031 176.730 174.700 -0.001 0.000 1.058 19 T CA 2.721 64.861 62.100 0.066 0.000 1.162 19 T CB -0.430 68.460 68.868 0.037 0.000 0.859 19 T HN 0.902 nan 8.240 nan 0.000 0.449 20 G N 0.541 109.364 108.800 0.038 0.000 2.448 20 G HA2 -0.183 3.802 3.960 0.042 0.000 0.219 20 G HA3 -0.183 3.802 3.960 0.042 0.000 0.219 20 G C 1.439 176.339 174.900 0.000 0.000 1.127 20 G CA 0.864 45.972 45.100 0.013 0.000 0.766 20 G HN 0.572 nan 8.290 nan 0.000 0.552 21 E N -0.715 119.517 120.200 0.054 0.000 2.122 21 E HA 0.055 4.430 4.350 0.042 0.000 0.190 21 E C 2.274 178.738 176.600 -0.227 0.000 0.977 21 E CA 0.056 56.484 56.400 0.047 0.000 0.820 21 E CB -0.068 29.827 29.700 0.324 0.000 0.770 21 E HN 0.309 nan 8.360 nan 0.000 0.462 22 L N 1.009 121.958 121.223 -0.456 0.000 2.093 22 L HA -0.128 4.237 4.340 0.042 0.000 0.208 22 L C 2.106 178.666 176.870 -0.517 0.000 1.085 22 L CA 1.798 56.100 54.840 -0.897 0.000 0.755 22 L CB -0.587 40.767 42.059 -1.176 0.000 0.904 22 L HN 0.031 nan 8.230 nan 0.000 0.435 23 T N -0.213 114.148 114.554 -0.323 0.000 2.708 23 T HA -0.162 4.213 4.350 0.042 0.000 0.266 23 T C 1.904 176.469 174.700 -0.224 0.000 1.037 23 T CA 1.460 63.415 62.100 -0.241 0.000 1.146 23 T CB -0.495 68.286 68.868 -0.145 0.000 0.865 23 T HN 0.527 nan 8.240 nan 0.000 0.435 24 A N 1.141 123.855 122.820 -0.177 0.000 1.877 24 A HA -0.014 4.331 4.320 0.042 0.000 0.216 24 A C 2.325 179.795 177.584 -0.190 0.000 1.186 24 A CA 1.274 53.227 52.037 -0.139 0.000 0.620 24 A CB -0.908 18.049 19.000 -0.072 0.000 0.822 24 A HN 0.468 nan 8.150 nan 0.000 0.443 25 L N -0.807 120.263 121.223 -0.256 0.000 1.989 25 L HA -0.201 4.165 4.340 0.042 0.000 0.211 25 L C 2.546 179.191 176.870 -0.375 0.000 1.071 25 L CA 1.409 56.070 54.840 -0.298 0.000 0.749 25 L CB -0.558 41.277 42.059 -0.374 0.000 0.890 25 L HN 0.367 nan 8.230 nan 0.000 0.431 26 L N -1.273 119.683 121.223 -0.444 0.000 2.291 26 L HA -0.120 4.245 4.340 0.042 0.000 0.214 26 L C 2.614 179.244 176.870 -0.401 0.000 1.120 26 L CA 0.450 54.980 54.840 -0.515 0.000 0.799 26 L CB -0.318 41.377 42.059 -0.606 0.000 0.925 26 L HN 0.184 nan 8.230 nan 0.000 0.446 27 S N 0.051 115.574 115.700 -0.293 0.000 2.383 27 S HA -0.132 4.363 4.470 0.042 0.000 0.227 27 S C 2.211 176.701 174.600 -0.183 0.000 1.026 27 S CA 1.191 59.269 58.200 -0.203 0.000 0.981 27 S CB -0.123 62.990 63.200 -0.145 0.000 0.818 27 S HN 0.511 nan 8.310 nan 0.000 0.472 28 A N 1.737 124.438 122.820 -0.199 0.000 1.898 28 A HA -0.017 4.328 4.320 0.042 0.000 0.216 28 A C 1.968 179.428 177.584 -0.206 0.000 1.181 28 A CA 0.944 52.879 52.037 -0.169 0.000 0.620 28 A CB -0.521 18.389 19.000 -0.150 0.000 0.819 28 A HN 0.387 nan 8.150 nan 0.000 0.442 29 I N 1.126 121.501 120.570 -0.324 0.000 2.099 29 I HA -0.288 3.907 4.170 0.042 0.000 0.239 29 I C 2.506 178.457 176.117 -0.277 0.000 1.066 29 I CA 2.259 63.319 61.300 -0.400 0.000 1.324 29 I CB -1.316 36.244 38.000 -0.734 0.000 1.037 29 I HN 0.565 nan 8.210 nan 0.000 0.401 30 K N 0.969 121.187 120.400 -0.303 0.000 2.147 30 K HA -0.185 4.160 4.320 0.042 0.000 0.205 30 K C 2.166 178.771 176.600 0.008 0.000 1.049 30 K CA 1.144 57.317 56.287 -0.190 0.000 0.936 30 K CB -0.729 31.614 32.500 -0.260 0.000 0.722 30 K HN 0.171 nan 8.250 nan 0.000 0.446 31 L N 2.206 123.406 121.223 -0.039 0.000 2.017 31 L HA -0.003 4.362 4.340 0.042 0.000 0.208 31 L C 2.356 179.222 176.870 -0.007 0.000 1.073 31 L CA 2.300 57.135 54.840 -0.009 0.000 0.745 31 L CB -1.094 40.940 42.059 -0.042 0.000 0.894 31 L HN 0.291 nan 8.230 nan 0.000 0.432 32 G N -1.117 107.659 108.800 -0.039 0.000 2.422 32 G HA2 -0.213 3.772 3.960 0.042 0.000 0.218 32 G HA3 -0.213 3.772 3.960 0.042 0.000 0.218 32 G C 1.600 176.533 174.900 0.055 0.000 1.146 32 G CA 0.845 45.928 45.100 -0.028 0.000 0.769 32 G HN 0.677 nan 8.290 nan 0.000 0.547 33 A N 0.911 123.789 122.820 0.096 0.000 1.877 33 A HA -0.027 4.318 4.320 0.042 0.000 0.216 33 A C 2.307 180.053 177.584 0.270 0.000 1.186 33 A CA 2.012 54.204 52.037 0.259 0.000 0.620 33 A CB -0.374 18.740 19.000 0.190 0.000 0.822 33 A HN 0.377 nan 8.150 nan 0.000 0.443 34 K N -0.534 119.952 120.400 0.143 0.000 2.026 34 K HA -0.066 4.279 4.320 0.042 0.000 0.208 34 K C 1.838 178.483 176.600 0.076 0.000 1.048 34 K CA 1.586 57.897 56.287 0.040 0.000 0.929 34 K CB -0.391 32.110 32.500 0.002 0.000 0.713 34 K HN 0.524 nan 8.250 nan 0.000 0.439 35 I N 1.003 121.613 120.570 0.067 0.000 2.208 35 I HA -0.302 3.893 4.170 0.042 0.000 0.245 35 I C 2.237 178.443 176.117 0.148 0.000 1.097 35 I CA 1.339 62.686 61.300 0.078 0.000 1.363 35 I CB -0.222 37.783 38.000 0.008 0.000 1.051 35 I HN 0.139 nan 8.210 nan 0.000 0.413 36 I N -0.161 120.482 120.570 0.121 0.000 2.252 36 I HA -0.323 3.872 4.170 0.042 0.000 0.245 36 I C 2.685 178.759 176.117 -0.072 0.000 1.102 36 I CA 1.385 62.732 61.300 0.078 0.000 1.385 36 I CB -0.578 37.382 38.000 -0.067 0.000 1.064 36 I HN 0.304 nan 8.210 nan 0.000 0.414 37 H N 1.536 120.549 119.070 -0.095 0.000 2.353 37 H HA -0.228 4.340 4.556 0.020 0.000 0.298 37 H C 2.329 177.625 175.328 -0.053 0.000 1.103 37 H CA 2.003 58.014 56.048 -0.062 0.000 1.293 37 H CB -0.192 29.594 29.762 0.040 0.000 1.372 37 H HN 0.119 nan 8.280 nan 0.000 0.501 38 R N -0.028 120.315 120.500 -0.260 0.000 2.083 38 R HA -0.154 4.211 4.340 0.042 0.000 0.237 38 R C 1.540 177.704 176.300 -0.228 0.000 1.137 38 R CA 2.245 58.177 56.100 -0.280 0.000 0.951 38 R CB -0.251 29.991 30.300 -0.097 0.000 0.851 38 R HN 0.403 nan 8.270 nan 0.000 0.434 39 D N 0.043 120.341 120.400 -0.169 0.000 2.117 39 D HA -0.089 4.576 4.640 0.042 0.000 0.198 39 D C 1.880 178.055 176.300 -0.208 0.000 0.982 39 D CA 1.315 55.178 54.000 -0.228 0.000 0.828 39 D CB -0.019 40.550 40.800 -0.386 0.000 0.967 39 D HN 0.283 nan 8.370 nan 0.000 0.464 40 I N 0.550 121.002 120.570 -0.197 0.000 2.226 40 I HA -0.232 3.963 4.170 0.042 0.000 0.245 40 I C 2.102 178.154 176.117 -0.108 0.000 1.100 40 I CA 0.859 62.069 61.300 -0.149 0.000 1.374 40 I CB -0.337 37.568 38.000 -0.160 0.000 1.057 40 I HN 0.081 nan 8.210 nan 0.000 0.413 41 N N 1.044 119.646 118.700 -0.162 0.000 2.443 41 N HA -0.141 4.624 4.740 0.042 0.000 0.184 41 N C 0.782 176.236 175.510 -0.094 0.000 1.037 41 N CA 0.813 53.787 53.050 -0.126 0.000 0.896 41 N CB 0.226 38.530 38.487 -0.306 0.000 0.959 41 N HN 0.361 nan 8.380 nan 0.000 0.442 42 K N -0.660 119.672 120.400 -0.113 0.000 2.706 42 K HA 0.248 4.593 4.320 0.042 0.000 0.203 42 K C 0.795 177.342 176.600 -0.090 0.000 1.102 42 K CA -0.230 56.005 56.287 -0.088 0.000 1.058 42 K CB 0.990 33.434 32.500 -0.093 0.000 0.779 42 K HN 0.023 nan 8.250 nan 0.000 0.483 43 A N 1.190 123.957 122.820 -0.089 0.000 1.915 43 A HA -0.222 4.123 4.320 0.042 0.000 0.220 43 A C 2.163 179.703 177.584 -0.072 0.000 1.198 43 A CA 2.469 54.453 52.037 -0.090 0.000 0.647 43 A CB -1.102 17.856 19.000 -0.070 0.000 0.825 43 A HN 0.486 nan 8.150 nan 0.000 0.456 44 G N -0.936 107.833 108.800 -0.052 0.000 2.432 44 G HA2 -0.048 3.937 3.960 0.042 0.000 0.219 44 G HA3 -0.048 3.937 3.960 0.042 0.000 0.219 44 G C 1.406 176.279 174.900 -0.045 0.000 1.135 44 G CA 1.015 46.090 45.100 -0.041 0.000 0.767 44 G HN 0.481 nan 8.290 nan 0.000 0.550 45 L N 0.215 121.407 121.223 -0.051 0.000 2.529 45 L HA 0.229 4.594 4.340 0.042 0.000 0.223 45 L C 0.130 176.962 176.870 -0.064 0.000 1.113 45 L CA -0.215 54.595 54.840 -0.050 0.000 0.861 45 L CB 0.372 42.404 42.059 -0.045 0.000 1.012 45 L HN -0.065 nan 8.230 nan 0.000 0.461 46 V N -0.415 119.448 119.914 -0.084 0.000 2.547 46 V HA 0.169 4.314 4.120 0.042 0.000 0.299 46 V C -0.269 175.759 176.094 -0.110 0.000 1.040 46 V CA -0.833 61.402 62.300 -0.109 0.000 0.913 46 V CB 1.952 33.684 31.823 -0.153 0.000 0.992 46 V HN 0.049 nan 8.190 nan 0.000 0.449 47 D N 4.865 125.201 120.400 -0.106 0.000 2.545 47 D HA 0.181 4.846 4.640 0.042 0.000 0.227 47 D C 0.843 177.069 176.300 -0.124 0.000 1.150 47 D CA 0.399 54.343 54.000 -0.094 0.000 1.046 47 D CB 0.440 41.197 40.800 -0.072 0.000 1.098 47 D HN 0.671 nan 8.370 nan 0.000 0.502 48 I N -2.924 117.565 120.570 -0.135 0.000 4.557 48 I HA 0.177 4.372 4.170 0.042 0.000 0.333 48 I C -0.004 176.051 176.117 -0.103 0.000 1.332 48 I CA -0.258 60.946 61.300 -0.159 0.000 1.240 48 I CB 0.336 38.181 38.000 -0.259 0.000 1.312 48 I HN -0.134 nan 8.210 nan 0.000 0.457 49 L N 3.541 124.717 121.223 -0.077 0.000 2.326 49 L HA 0.803 5.168 4.340 0.042 0.000 0.278 49 L C 0.626 177.475 176.870 -0.036 0.000 1.092 49 L CA 0.169 54.979 54.840 -0.051 0.000 0.810 49 L CB 0.913 42.946 42.059 -0.043 0.000 1.153 49 L HN 0.437 nan 8.230 nan 0.000 0.439 50 G N 1.691 110.477 108.800 -0.024 0.000 2.497 50 G HA2 0.178 4.163 3.960 0.042 0.000 0.686 50 G HA3 0.178 4.163 3.960 0.042 0.000 0.686 50 G C -0.812 174.082 174.900 -0.011 0.000 1.288 50 G CA -0.519 44.573 45.100 -0.015 0.000 0.899 50 G HN 0.877 nan 8.290 nan 0.000 0.608 51 A N -0.067 122.750 122.820 -0.005 0.000 2.462 51 A HA 0.641 4.986 4.320 0.042 0.000 0.243 51 A C 1.713 179.294 177.584 -0.004 0.000 1.076 51 A CA 1.149 53.184 52.037 -0.003 0.000 0.773 51 A CB 0.364 19.364 19.000 0.000 0.000 1.010 51 A HN 2.335 nan 8.150 nan 0.000 0.493 52 S N 1.741 117.440 115.700 -0.002 0.000 2.527 52 S HA 0.338 4.833 4.470 0.042 0.000 0.222 52 S C 1.307 175.906 174.600 -0.001 0.000 0.985 52 S CA 0.815 59.015 58.200 -0.000 0.000 0.921 52 S CB -0.122 63.082 63.200 0.006 0.000 0.772 52 S HN 2.556 nan 8.310 nan 0.000 0.529 53 G N 0.182 108.981 108.800 -0.002 0.000 2.144 53 G HA2 0.095 4.080 3.960 0.042 0.000 0.218 53 G HA3 0.095 4.080 3.960 0.042 0.000 0.218 53 G C 0.048 174.946 174.900 -0.004 0.000 0.988 53 G CA -0.143 44.956 45.100 -0.002 0.000 0.659 53 G HN 1.290 nan 8.290 nan 0.000 0.522 54 A N -0.631 122.186 122.820 -0.005 0.000 2.430 54 A HA 0.867 5.212 4.320 0.042 0.000 0.300 54 A C -0.339 177.238 177.584 -0.012 0.000 1.124 54 A CA -0.183 51.849 52.037 -0.009 0.000 0.766 54 A CB 1.602 20.596 19.000 -0.010 0.000 1.328 54 A HN 0.443 nan 8.150 nan 0.000 0.424 55 E N 0.937 121.126 120.200 -0.017 0.000 2.158 55 E HA 0.308 4.683 4.350 0.042 0.000 0.271 55 E C -0.648 175.930 176.600 -0.037 0.000 0.911 55 E CA -0.657 55.730 56.400 -0.021 0.000 0.767 55 E CB 0.733 30.422 29.700 -0.017 0.000 1.120 55 E HN 0.698 nan 8.360 nan 0.000 0.405 56 N N 1.413 120.086 118.700 -0.044 0.000 2.273 56 N HA -0.123 4.642 4.740 0.042 0.000 0.227 56 N C 0.676 176.125 175.510 -0.102 0.000 1.292 56 N CA 0.109 53.115 53.050 -0.074 0.000 0.875 56 N CB 0.710 39.153 38.487 -0.074 0.000 1.105 56 N HN 0.312 nan 8.380 nan 0.000 0.434 57 V N 0.806 120.620 119.914 -0.167 0.000 3.510 57 V HA -0.053 4.092 4.120 0.042 0.000 0.270 57 V C 1.025 176.965 176.094 -0.257 0.000 1.201 57 V CA 1.254 63.414 62.300 -0.234 0.000 1.166 57 V CB -0.407 31.187 31.823 -0.381 0.000 0.825 57 V HN 0.491 nan 8.190 nan 0.000 0.484 58 Q N 0.305 119.993 119.800 -0.185 0.000 2.360 58 Q HA 0.251 4.616 4.340 0.042 0.000 0.202 58 Q C 1.652 177.626 176.000 -0.044 0.000 0.915 58 Q CA 0.757 56.492 55.803 -0.115 0.000 0.943 58 Q CB 0.356 29.042 28.738 -0.087 0.000 1.064 58 Q HN 0.813 nan 8.270 nan 0.000 0.511 59 G N 1.654 110.425 108.800 -0.048 0.000 2.160 59 G HA2 -0.263 3.722 3.960 0.042 0.000 0.244 59 G HA3 -0.263 3.722 3.960 0.042 0.000 0.244 59 G C -0.300 174.603 174.900 0.005 0.000 1.022 59 G CA 0.294 45.386 45.100 -0.014 0.000 0.741 59 G HN 0.354 nan 8.290 nan 0.000 0.508 60 E N -1.089 119.107 120.200 -0.006 0.000 2.221 60 E HA 0.532 4.907 4.350 0.042 0.000 0.268 60 E C 0.040 176.640 176.600 0.001 0.000 0.933 60 E CA -1.114 55.292 56.400 0.010 0.000 0.809 60 E CB 2.314 32.020 29.700 0.010 0.000 1.190 60 E HN 0.048 nan 8.360 nan 0.000 0.406 61 V N 3.094 123.014 119.914 0.011 0.000 2.381 61 V HA -0.021 4.124 4.120 0.042 0.000 0.257 61 V C 0.368 176.465 176.094 0.004 0.000 1.057 61 V CA 0.148 62.452 62.300 0.007 0.000 1.013 61 V CB 0.151 31.981 31.823 0.013 0.000 1.069 61 V HN 0.606 nan 8.190 nan 0.000 0.484 62 Q N 4.394 124.191 119.800 -0.004 0.000 2.361 62 Q HA 0.103 4.468 4.340 0.042 0.000 0.276 62 Q C -0.303 175.697 176.000 0.001 0.000 1.022 62 Q CA -0.161 55.639 55.803 -0.005 0.000 0.898 62 Q CB 0.657 29.389 28.738 -0.011 0.000 1.246 62 Q HN 0.620 nan 8.270 nan 0.000 0.410 63 Q N 2.392 122.195 119.800 0.003 0.000 2.205 63 Q HA 0.114 4.479 4.340 0.042 0.000 0.249 63 Q C 0.203 176.207 176.000 0.007 0.000 0.948 63 Q CA -0.216 55.589 55.803 0.003 0.000 0.895 63 Q CB 1.421 30.161 28.738 0.004 0.000 1.249 63 Q HN 0.726 nan 8.270 nan 0.000 0.458 64 K N 0.753 121.153 120.400 -0.001 0.000 2.063 64 K HA -0.177 4.168 4.320 0.042 0.000 0.208 64 K C 1.779 178.398 176.600 0.031 0.000 1.048 64 K CA 1.002 57.292 56.287 0.005 0.000 0.928 64 K CB -0.023 32.462 32.500 -0.025 0.000 0.713 64 K HN 0.353 nan 8.250 nan 0.000 0.442 65 L N 1.774 123.002 121.223 0.009 0.000 2.083 65 L HA -0.190 4.175 4.340 0.042 0.000 0.209 65 L C 1.432 178.362 176.870 0.100 0.000 1.083 65 L CA 1.888 56.755 54.840 0.046 0.000 0.752 65 L CB -0.522 41.529 42.059 -0.012 0.000 0.899 65 L HN 0.209 nan 8.230 nan 0.000 0.433 66 D N -0.536 119.895 120.400 0.052 0.000 2.126 66 D HA -0.248 4.417 4.640 0.042 0.000 0.190 66 D C 2.143 178.470 176.300 0.046 0.000 1.001 66 D CA 1.811 55.834 54.000 0.038 0.000 0.841 66 D CB -0.339 40.469 40.800 0.013 0.000 0.949 66 D HN 0.325 nan 8.370 nan 0.000 0.446 67 L N -0.168 121.089 121.223 0.056 0.000 2.056 67 L HA -0.067 4.298 4.340 0.042 0.000 0.207 67 L C 2.123 179.041 176.870 0.081 0.000 1.078 67 L CA 1.313 56.184 54.840 0.051 0.000 0.749 67 L CB -0.803 41.286 42.059 0.049 0.000 0.901 67 L HN -0.040 nan 8.230 nan 0.000 0.433 68 F N 0.542 120.475 119.950 -0.029 0.000 2.069 68 F HA -0.248 4.302 4.527 0.037 0.000 0.298 68 F C 2.348 178.131 175.800 -0.027 0.000 1.113 68 F CA 1.945 59.927 58.000 -0.031 0.000 1.214 68 F CB -0.826 38.148 39.000 -0.043 0.000 0.978 68 F HN 0.155 nan 8.300 nan 0.000 0.474 69 A N 0.419 123.277 122.820 0.063 0.000 1.883 69 A HA -0.303 4.042 4.320 0.042 0.000 0.217 69 A C 2.303 179.837 177.584 -0.084 0.000 1.186 69 A CA 1.995 54.010 52.037 -0.038 0.000 0.624 69 A CB -1.449 17.584 19.000 0.054 0.000 0.822 69 A HN 0.662 nan 8.150 nan 0.000 0.444 70 N N -0.625 118.050 118.700 -0.042 0.000 2.043 70 N HA -0.210 4.555 4.740 0.042 0.000 0.193 70 N C 1.590 177.063 175.510 -0.062 0.000 1.037 70 N CA 1.763 54.789 53.050 -0.040 0.000 0.851 70 N CB -0.195 38.275 38.487 -0.029 0.000 1.027 70 N HN 0.430 nan 8.380 nan 0.000 0.422 71 E N 0.934 121.077 120.200 -0.095 0.000 2.077 71 E HA -0.137 4.238 4.350 0.042 0.000 0.193 71 E C 1.991 178.494 176.600 -0.161 0.000 0.989 71 E CA 0.874 57.210 56.400 -0.106 0.000 0.800 71 E CB -0.182 29.453 29.700 -0.107 0.000 0.746 71 E HN 0.356 nan 8.360 nan 0.000 0.452 72 K N 0.717 120.944 120.400 -0.288 0.000 2.026 72 K HA -0.042 4.303 4.320 0.042 0.000 0.208 72 K C 2.461 178.964 176.600 -0.162 0.000 1.048 72 K CA 0.623 56.731 56.287 -0.299 0.000 0.929 72 K CB -0.692 31.511 32.500 -0.494 0.000 0.713 72 K HN 0.183 nan 8.250 nan 0.000 0.439 73 L N 0.913 122.067 121.223 -0.115 0.000 2.083 73 L HA -0.161 4.204 4.340 0.042 0.000 0.209 73 L C 2.684 179.550 176.870 -0.008 0.000 1.083 73 L CA 1.236 56.044 54.840 -0.053 0.000 0.752 73 L CB -0.335 41.715 42.059 -0.014 0.000 0.899 73 L HN 0.199 nan 8.230 nan 0.000 0.433 74 K N 0.143 120.554 120.400 0.018 0.000 2.026 74 K HA -0.176 4.169 4.320 0.042 0.000 0.208 74 K C 2.143 178.757 176.600 0.024 0.000 1.048 74 K CA 1.398 57.759 56.287 0.124 0.000 0.929 74 K CB -0.106 32.468 32.500 0.123 0.000 0.713 74 K HN 0.267 nan 8.250 nan 0.000 0.439 75 A N 0.757 123.537 122.820 -0.066 0.000 1.930 75 A HA -0.060 4.285 4.320 0.042 0.000 0.217 75 A C 2.264 179.756 177.584 -0.152 0.000 1.175 75 A CA 1.717 53.672 52.037 -0.136 0.000 0.627 75 A CB -0.701 18.229 19.000 -0.117 0.000 0.815 75 A HN 0.457 nan 8.150 nan 0.000 0.443 76 A N -0.341 122.411 122.820 -0.113 0.000 1.933 76 A HA -0.009 4.336 4.320 0.042 0.000 0.218 76 A C 2.152 179.672 177.584 -0.106 0.000 1.175 76 A CA 1.444 53.418 52.037 -0.106 0.000 0.628 76 A CB -0.516 18.427 19.000 -0.095 0.000 0.814 76 A HN 0.462 nan 8.150 nan 0.000 0.444 77 L N -0.848 120.333 121.223 -0.070 0.000 2.109 77 L HA -0.129 4.236 4.340 0.042 0.000 0.207 77 L C 2.601 179.386 176.870 -0.141 0.000 1.086 77 L CA 1.726 56.562 54.840 -0.008 0.000 0.760 77 L CB -0.287 41.885 42.059 0.188 0.000 0.910 77 L HN 0.463 nan 8.230 nan 0.000 0.437 78 K N 0.499 120.594 120.400 -0.508 0.000 2.148 78 K HA -0.135 4.210 4.320 0.042 0.000 0.204 78 K C 1.967 178.335 176.600 -0.386 0.000 1.050 78 K CA 1.188 56.929 56.287 -0.911 0.000 0.942 78 K CB -0.021 31.722 32.500 -1.262 0.000 0.724 78 K HN 0.253 nan 8.250 nan 0.000 0.446 79 A N 0.922 123.593 122.820 -0.249 0.000 2.168 79 A HA -0.016 4.329 4.320 0.042 0.000 0.215 79 A C 1.683 179.214 177.584 -0.088 0.000 1.152 79 A CA 0.593 52.544 52.037 -0.144 0.000 0.716 79 A CB -0.166 18.764 19.000 -0.117 0.000 0.794 79 A HN 0.165 nan 8.150 nan 0.000 0.465 80 R N -0.634 119.819 120.500 -0.078 0.000 2.275 80 R HA -0.008 4.357 4.340 0.042 0.000 0.199 80 R C 0.071 176.377 176.300 0.010 0.000 0.989 80 R CA 0.780 56.858 56.100 -0.037 0.000 1.016 80 R CB -0.823 29.452 30.300 -0.041 0.000 0.918 80 R HN 0.583 nan 8.270 nan 0.000 0.473 81 D N -0.164 120.245 120.400 0.014 0.000 2.708 81 D HA -0.212 4.453 4.640 0.042 0.000 0.236 81 D C 0.358 176.755 176.300 0.162 0.000 1.146 81 D CA 0.720 54.778 54.000 0.098 0.000 0.662 81 D CB -1.112 39.761 40.800 0.122 0.000 1.059 81 D HN 0.455 nan 8.370 nan 0.000 0.428 82 I N -1.310 119.336 120.570 0.126 0.000 4.526 82 I HA 0.195 4.390 4.170 0.042 0.000 0.330 82 I C -0.408 175.843 176.117 0.223 0.000 1.323 82 I CA -0.091 61.317 61.300 0.179 0.000 1.218 82 I CB 0.719 38.795 38.000 0.127 0.000 1.233 82 I HN -0.043 nan 8.210 nan 0.000 0.430 83 V N 1.656 121.694 119.914 0.206 0.000 2.555 83 V HA 0.504 4.649 4.120 0.042 0.000 0.302 83 V C 1.080 177.324 176.094 0.250 0.000 1.038 83 V CA 0.012 62.468 62.300 0.259 0.000 0.887 83 V CB 1.478 33.490 31.823 0.315 0.000 0.991 83 V HN 0.190 nan 8.190 nan 0.000 0.434 84 A N 3.046 125.942 122.820 0.127 0.000 2.072 84 A HA 0.629 4.974 4.320 0.042 0.000 0.216 84 A C 1.006 178.601 177.584 0.019 0.000 1.156 84 A CA 1.083 53.154 52.037 0.056 0.000 0.701 84 A CB -0.114 18.872 19.000 -0.022 0.000 0.816 84 A HN 1.385 nan 8.150 nan 0.000 0.458 85 G N -1.448 107.302 108.800 -0.083 0.000 2.356 85 G HA2 0.512 4.497 3.960 0.042 0.000 0.294 85 G HA3 0.512 4.497 3.960 0.042 0.000 0.294 85 G C -1.272 173.534 174.900 -0.156 0.000 1.423 85 G CA -0.087 44.755 45.100 -0.429 0.000 0.806 85 G HN 0.914 nan 8.290 nan 0.000 0.527 86 I N -2.337 118.038 120.570 -0.326 0.000 3.042 86 I HA 1.003 5.198 4.170 0.042 0.000 0.310 86 I C -0.119 175.811 176.117 -0.313 0.000 1.117 86 I CA -1.664 59.607 61.300 -0.048 0.000 1.003 86 I CB 2.068 40.031 38.000 -0.061 0.000 1.228 86 I HN 1.287 nan 8.210 nan 0.000 0.443 87 A N 1.975 124.691 122.820 -0.173 0.000 2.371 87 A HA 0.896 5.241 4.320 0.042 0.000 0.311 87 A C -0.730 176.887 177.584 0.056 0.000 1.068 87 A CA -0.432 51.453 52.037 -0.253 0.000 0.744 87 A CB 1.398 20.220 19.000 -0.298 0.000 1.239 87 A HN 0.992 nan 8.150 nan 0.000 0.435 88 S N 0.163 115.797 115.700 -0.110 0.000 2.546 88 S HA 0.359 4.855 4.470 0.042 0.000 0.274 88 S C 0.542 174.734 174.600 -0.681 0.000 1.121 88 S CA -0.135 57.874 58.200 -0.318 0.000 0.887 88 S CB 1.741 64.850 63.200 -0.151 0.000 1.094 88 S HN 0.829 nan 8.310 nan 0.000 0.474 89 E N 1.294 120.943 120.200 -0.917 0.000 2.333 89 E HA -0.085 4.290 4.350 0.042 0.000 0.198 89 E C 0.540 176.959 176.600 -0.302 0.000 1.007 89 E CA 1.047 57.017 56.400 -0.716 0.000 0.845 89 E CB 0.152 29.572 29.700 -0.467 0.000 0.766 89 E HN 0.577 nan 8.360 nan 0.000 0.507 90 E N 0.475 120.541 120.200 -0.224 0.000 2.474 90 E HA 0.067 4.442 4.350 0.042 0.000 0.195 90 E C -0.210 176.325 176.600 -0.108 0.000 1.039 90 E CA 0.266 56.585 56.400 -0.135 0.000 0.881 90 E CB 0.466 30.112 29.700 -0.090 0.000 0.970 90 E HN 0.248 nan 8.360 nan 0.000 0.486 91 E N 0.796 120.936 120.200 -0.100 0.000 2.207 91 E HA 0.145 4.520 4.350 0.042 0.000 0.270 91 E C 0.261 176.869 176.600 0.013 0.000 0.927 91 E CA -0.365 56.005 56.400 -0.050 0.000 0.799 91 E CB 1.610 31.274 29.700 -0.059 0.000 1.172 91 E HN -0.062 nan 8.360 nan 0.000 0.404 92 D N 0.851 121.254 120.400 0.005 0.000 2.120 92 D HA -0.043 4.622 4.640 0.042 0.000 0.202 92 D C 0.186 176.574 176.300 0.147 0.000 0.972 92 D CA 1.159 55.191 54.000 0.054 0.000 0.837 92 D CB 0.661 41.460 40.800 -0.002 0.000 0.989 92 D HN 0.348 nan 8.370 nan 0.000 0.469 93 E N 0.603 120.822 120.200 0.032 0.000 2.281 93 E HA 0.374 4.749 4.350 0.042 0.000 0.257 93 E C 0.447 176.970 176.600 -0.128 0.000 0.971 93 E CA -0.866 55.515 56.400 -0.032 0.000 0.839 93 E CB 2.099 31.776 29.700 -0.039 0.000 1.238 93 E HN 0.099 nan 8.360 nan 0.000 0.412 94 I N -1.977 118.454 120.570 -0.232 0.000 2.779 94 I HA 0.235 4.430 4.170 0.042 0.000 0.285 94 I C -0.127 175.821 176.117 -0.280 0.000 1.134 94 I CA -0.751 60.287 61.300 -0.437 0.000 1.398 94 I CB 0.567 38.179 38.000 -0.647 0.000 1.404 94 I HN -0.063 nan 8.210 nan 0.000 0.587 95 V N 6.195 125.916 119.914 -0.322 0.000 2.347 95 V HA 0.243 4.388 4.120 0.042 0.000 0.280 95 V C 0.212 176.124 176.094 -0.304 0.000 1.021 95 V CA -0.586 61.571 62.300 -0.238 0.000 0.847 95 V CB 1.213 32.904 31.823 -0.219 0.000 0.990 95 V HN 0.566 nan 8.190 nan 0.000 0.444 96 V N 5.909 125.738 119.914 -0.143 0.000 2.406 96 V HA 0.362 4.507 4.120 0.042 0.000 0.272 96 V C -0.143 175.969 176.094 0.031 0.000 1.043 96 V CA -0.458 61.792 62.300 -0.084 0.000 0.915 96 V CB 0.854 32.677 31.823 -0.001 0.000 0.988 96 V HN 0.591 nan 8.190 nan 0.000 0.466 97 F N 3.141 123.111 119.950 0.034 0.000 2.466 97 F HA 0.249 4.801 4.527 0.042 0.000 0.363 97 F C 0.931 176.735 175.800 0.006 0.000 1.109 97 F CA -0.866 57.143 58.000 0.015 0.000 1.161 97 F CB 0.109 39.115 39.000 0.010 0.000 1.117 97 F HN 0.569 nan 8.300 nan 0.000 0.539 98 E N 1.879 122.205 120.200 0.210 0.000 2.415 98 E HA 0.307 4.682 4.350 0.042 0.000 0.263 98 E C 1.172 177.831 176.600 0.098 0.000 0.995 98 E CA 0.836 57.305 56.400 0.116 0.000 0.915 98 E CB 0.315 30.066 29.700 0.084 0.000 0.951 98 E HN 0.924 nan 8.360 nan 0.000 0.449 99 G N 3.188 112.042 108.800 0.089 0.000 2.176 99 G HA2 -0.282 3.703 3.960 0.042 0.000 0.253 99 G HA3 -0.282 3.703 3.960 0.042 0.000 0.253 99 G C 0.522 175.501 174.900 0.131 0.000 0.979 99 G CA 0.157 45.321 45.100 0.108 0.000 0.641 99 G HN 0.622 nan 8.290 nan 0.000 0.530 100 C N 0.477 119.797 119.300 0.033 0.000 2.994 100 C HA 0.425 4.910 4.460 0.042 0.000 0.284 100 C C 1.933 176.754 174.990 -0.282 0.000 1.404 100 C CA 0.033 58.914 59.018 -0.228 0.000 1.775 100 C CB 0.063 27.783 27.740 -0.034 0.000 2.458 100 C HN 0.514 nan 8.230 nan 0.000 0.593 101 E N 1.573 121.730 120.200 -0.073 0.000 2.273 101 E HA -0.238 4.137 4.350 0.042 0.000 0.198 101 E C 1.584 178.161 176.600 -0.040 0.000 1.002 101 E CA 1.698 58.081 56.400 -0.028 0.000 0.828 101 E CB -0.410 29.310 29.700 0.033 0.000 0.747 101 E HN 0.915 nan 8.360 nan 0.000 0.491 102 H N -0.945 118.147 119.070 0.038 0.000 2.470 102 H HA 0.332 4.913 4.556 0.041 0.000 0.289 102 H C 0.724 176.067 175.328 0.024 0.000 1.033 102 H CA 0.478 56.541 56.048 0.025 0.000 1.331 102 H CB -0.330 29.448 29.762 0.027 0.000 1.414 102 H HN 0.080 nan 8.280 nan 0.000 0.545 103 A N 1.832 124.399 122.820 -0.421 0.000 2.520 103 A HA 0.097 4.442 4.320 0.042 0.000 0.235 103 A C 1.047 178.588 177.584 -0.072 0.000 1.065 103 A CA 0.252 52.209 52.037 -0.134 0.000 0.764 103 A CB 0.212 19.135 19.000 -0.128 0.000 1.002 103 A HN 0.789 nan 8.150 nan 0.000 0.502 104 K N 0.664 121.002 120.400 -0.103 0.000 2.414 104 K HA 0.263 4.608 4.320 0.042 0.000 0.204 104 K C -1.260 175.102 176.600 -0.398 0.000 1.026 104 K CA -0.107 56.020 56.287 -0.268 0.000 1.108 104 K CB 0.255 32.543 32.500 -0.354 0.000 0.855 104 K HN 0.565 nan 8.250 nan 0.000 0.517 105 Y N 0.931 121.245 120.300 0.023 0.000 2.524 105 Y HA 0.447 5.023 4.550 0.043 0.000 0.344 105 Y C -0.112 175.793 175.900 0.008 0.000 1.012 105 Y CA -1.308 56.816 58.100 0.039 0.000 1.068 105 Y CB 2.196 40.717 38.460 0.103 0.000 1.249 105 Y HN -0.051 nan 8.280 nan 0.000 0.468 106 V N -0.507 119.512 119.914 0.176 0.000 2.962 106 V HA 0.917 5.062 4.120 0.042 0.000 0.313 106 V C -1.328 174.889 176.094 0.206 0.000 1.099 106 V CA -1.020 61.310 62.300 0.050 0.000 0.971 106 V CB 1.626 33.183 31.823 -0.443 0.000 1.028 106 V HN 0.474 nan 8.190 nan 0.000 0.430 107 V N 4.326 124.410 119.914 0.283 0.000 2.531 107 V HA 0.610 4.755 4.120 0.042 0.000 0.301 107 V C -0.346 175.979 176.094 0.385 0.000 1.034 107 V CA -0.302 62.186 62.300 0.314 0.000 0.865 107 V CB 1.320 33.283 31.823 0.232 0.000 0.995 107 V HN 0.842 nan 8.190 nan 0.000 0.424 111 P HA -0.075 nan 4.420 nan 0.000 0.216 111 P C 0.377 177.736 177.300 0.098 0.000 1.153 111 P CA 0.571 63.711 63.100 0.066 0.000 0.858 111 P CB 0.823 32.535 31.700 0.019 0.000 0.789 112 L N 0.004 121.269 121.223 0.069 0.000 2.529 112 L HA 0.412 4.778 4.340 0.042 0.000 0.260 112 L C -1.228 175.680 176.870 0.062 0.000 0.997 112 L CA -0.827 54.065 54.840 0.087 0.000 0.885 112 L CB 1.262 43.355 42.059 0.058 0.000 1.185 112 L HN -0.301 nan 8.230 nan 0.000 0.442 113 D N 3.469 123.915 120.400 0.077 0.000 2.264 113 D HA 0.585 5.250 4.640 0.042 0.000 0.250 113 D C 0.941 177.267 176.300 0.043 0.000 1.113 113 D CA 1.071 55.093 54.000 0.036 0.000 0.871 113 D CB 1.134 41.938 40.800 0.006 0.000 1.167 113 D HN 0.864 nan 8.370 nan 0.000 0.447 114 G N 2.738 111.556 108.800 0.030 0.000 2.207 114 G HA2 -0.278 3.707 3.960 0.042 0.000 0.216 114 G HA3 -0.278 3.707 3.960 0.042 0.000 0.216 114 G C 1.064 175.987 174.900 0.038 0.000 1.053 114 G CA 0.574 45.694 45.100 0.034 0.000 0.764 114 G HN 0.786 nan 8.290 nan 0.000 0.495 115 S N -0.131 115.590 115.700 0.035 0.000 2.392 115 S HA -0.225 4.270 4.470 0.042 0.000 0.232 115 S C 2.680 177.299 174.600 0.032 0.000 1.041 115 S CA 2.323 60.541 58.200 0.030 0.000 1.026 115 S CB -0.642 62.573 63.200 0.024 0.000 0.845 115 S HN 1.990 nan 8.310 nan 0.000 0.465 116 S N 2.102 117.827 115.700 0.042 0.000 2.474 116 S HA 0.013 4.508 4.470 0.042 0.000 0.235 116 S C 1.489 176.111 174.600 0.036 0.000 0.997 116 S CA 0.813 59.040 58.200 0.045 0.000 0.949 116 S CB -0.575 62.664 63.200 0.065 0.000 0.766 116 S HN 0.601 nan 8.310 nan 0.000 0.517 117 N N 1.102 119.821 118.700 0.032 0.000 2.299 117 N HA 0.301 5.066 4.740 0.042 0.000 0.187 117 N C 1.409 176.933 175.510 0.024 0.000 1.099 117 N CA 0.416 53.483 53.050 0.028 0.000 0.867 117 N CB -0.156 38.348 38.487 0.028 0.000 0.974 117 N HN 0.496 nan 8.380 nan 0.000 0.477 118 I N 1.326 121.907 120.570 0.018 0.000 2.118 118 I HA -0.267 3.928 4.170 0.042 0.000 0.241 118 I C 1.262 177.376 176.117 -0.004 0.000 1.070 118 I CA 1.374 62.676 61.300 0.004 0.000 1.327 118 I CB -0.251 37.746 38.000 -0.006 0.000 1.034 118 I HN -0.064 nan 8.210 nan 0.000 0.405 119 D N 0.617 121.016 120.400 -0.001 0.000 2.312 119 D HA -0.058 4.607 4.640 0.042 0.000 0.211 119 D C 1.711 178.011 176.300 0.002 0.000 0.964 119 D CA 1.065 55.062 54.000 -0.005 0.000 0.877 119 D CB -0.019 40.780 40.800 -0.002 0.000 0.924 119 D HN 0.409 nan 8.370 nan 0.000 0.515 120 V N -1.805 118.114 119.914 0.010 0.000 3.249 120 V HA 0.223 4.368 4.120 0.042 0.000 0.338 120 V C 0.659 176.763 176.094 0.017 0.000 1.363 120 V CA -0.351 61.957 62.300 0.014 0.000 1.205 120 V CB -0.991 30.844 31.823 0.020 0.000 1.164 120 V HN 0.166 nan 8.190 nan 0.000 0.458 121 N N -0.409 118.300 118.700 0.015 0.000 2.708 121 N HA -0.172 4.593 4.740 0.042 0.000 0.251 121 N C -0.132 175.398 175.510 0.033 0.000 1.123 121 N CA 0.552 53.615 53.050 0.021 0.000 0.739 121 N CB -0.484 38.014 38.487 0.019 0.000 1.113 121 N HN 0.523 nan 8.380 nan 0.000 0.561 122 V N 0.789 120.724 119.914 0.034 0.000 2.716 122 V HA 0.280 4.425 4.120 0.042 0.000 0.304 122 V C 0.786 176.912 176.094 0.053 0.000 1.053 122 V CA -0.575 61.749 62.300 0.039 0.000 0.984 122 V CB 1.760 33.601 31.823 0.030 0.000 1.021 122 V HN 0.193 nan 8.190 nan 0.000 0.467 123 S N 2.260 117.995 115.700 0.058 0.000 2.573 123 S HA 0.258 4.753 4.470 0.042 0.000 0.297 123 S C -0.048 174.602 174.600 0.083 0.000 1.280 123 S CA -0.152 58.095 58.200 0.078 0.000 1.061 123 S CB 0.312 63.545 63.200 0.055 0.000 0.812 123 S HN 0.849 nan 8.310 nan 0.000 0.500 124 V N 0.286 120.288 119.914 0.147 0.000 3.156 124 V HA 1.110 5.255 4.120 0.042 0.000 0.310 124 V C 0.258 176.513 176.094 0.268 0.000 1.234 124 V CA -0.376 62.022 62.300 0.165 0.000 1.065 124 V CB 1.714 33.628 31.823 0.153 0.000 1.088 124 V HN 0.954 nan 8.190 nan 0.000 0.451 125 G N -0.740 108.216 108.800 0.260 0.000 2.682 125 G HA2 0.697 4.682 3.960 0.042 0.000 0.303 125 G HA3 0.697 4.682 3.960 0.042 0.000 0.303 125 G C -1.275 173.799 174.900 0.290 0.000 1.341 125 G CA -0.210 45.023 45.100 0.221 0.000 0.784 125 G HN 0.975 nan 8.290 nan 0.000 0.497 126 T N 0.306 114.978 114.554 0.196 0.000 2.952 126 T HA 0.600 4.975 4.350 0.042 0.000 0.305 126 T C -0.819 174.002 174.700 0.201 0.000 1.064 126 T CA -0.164 62.073 62.100 0.228 0.000 1.008 126 T CB 1.350 70.397 68.868 0.298 0.000 1.078 126 T HN 0.458 nan 8.240 nan 0.000 0.459 127 I N 3.941 124.617 120.570 0.177 0.000 2.465 127 I HA 0.657 4.852 4.170 0.042 0.000 0.291 127 I C -0.972 175.281 176.117 0.227 0.000 1.014 127 I CA -1.133 60.243 61.300 0.128 0.000 1.093 127 I CB 1.524 39.540 38.000 0.026 0.000 1.267 127 I HN 0.623 nan 8.210 nan 0.000 0.431 128 F N 3.052 123.051 119.950 0.081 0.000 2.576 128 F HA 0.813 5.364 4.527 0.041 0.000 0.313 128 F C -0.494 175.369 175.800 0.104 0.000 1.078 128 F CA -1.047 57.007 58.000 0.090 0.000 0.921 128 F CB 1.776 40.807 39.000 0.051 0.000 1.232 128 F HN 0.300 nan 8.300 nan 0.000 0.459 129 S N 3.248 119.134 115.700 0.310 0.000 2.594 129 S HA 0.773 5.268 4.470 0.042 0.000 0.296 129 S C -1.250 173.531 174.600 0.302 0.000 1.124 129 S CA -0.576 57.757 58.200 0.221 0.000 1.011 129 S CB 0.711 64.049 63.200 0.231 0.000 1.016 129 S HN 0.659 nan 8.310 nan 0.000 0.485 130 I N 4.885 125.578 120.570 0.205 0.000 2.406 130 I HA 0.463 4.658 4.170 0.042 0.000 0.290 130 I C -1.218 174.957 176.117 0.096 0.000 0.999 130 I CA -0.697 60.739 61.300 0.227 0.000 1.124 130 I CB 1.482 39.622 38.000 0.234 0.000 1.289 130 I HN 0.607 nan 8.210 nan 0.000 0.441 131 Y N 4.163 124.549 120.300 0.143 0.000 2.562 131 Y HA 0.527 5.102 4.550 0.042 0.000 0.343 131 Y C 0.123 176.094 175.900 0.119 0.000 1.025 131 Y CA -0.936 57.212 58.100 0.079 0.000 1.082 131 Y CB 1.691 40.129 38.460 -0.037 0.000 1.264 131 Y HN 0.399 nan 8.280 nan 0.000 0.478 132 R N 2.985 123.619 120.500 0.222 0.000 2.297 132 R HA 0.290 4.655 4.340 0.042 0.000 0.308 132 R C -0.318 175.965 176.300 -0.027 0.000 1.029 132 R CA -0.667 55.463 56.100 0.050 0.000 0.929 132 R CB 0.749 31.032 30.300 -0.027 0.000 1.046 132 R HN 0.933 nan 8.270 nan 0.000 0.461 133 R N 1.755 122.187 120.500 -0.115 0.000 2.784 133 R HA 0.053 4.418 4.340 0.042 0.000 0.266 133 R C 0.789 177.018 176.300 -0.119 0.000 1.044 133 R CA 0.010 56.021 56.100 -0.150 0.000 1.151 133 R CB 0.214 30.417 30.300 -0.162 0.000 1.037 133 R HN 0.432 nan 8.270 nan 0.000 0.478 134 V N -2.829 117.013 119.914 -0.121 0.000 3.455 134 V HA 0.066 4.211 4.120 0.042 0.000 0.250 134 V C 0.828 176.876 176.094 -0.077 0.000 1.230 134 V CA 0.496 62.743 62.300 -0.089 0.000 1.105 134 V CB -0.084 31.688 31.823 -0.084 0.000 0.850 134 V HN 0.904 nan 8.190 nan 0.000 0.461 135 T N -0.054 114.449 114.554 -0.084 0.000 2.899 135 T HA 0.450 4.825 4.350 0.042 0.000 0.295 135 T C -2.617 172.050 174.700 -0.055 0.000 1.033 135 T CA -1.454 60.608 62.100 -0.062 0.000 1.084 135 T CB 0.416 69.250 68.868 -0.057 0.000 0.979 135 T HN 0.263 nan 8.240 nan 0.000 0.532 136 P HA 0.146 nan 4.420 nan 0.000 0.260 136 P C -0.114 177.169 177.300 -0.028 0.000 1.185 136 P CA -0.278 62.803 63.100 -0.031 0.000 0.763 136 P CB 0.143 31.831 31.700 -0.020 0.000 0.776 137 V N 3.577 123.473 119.914 -0.030 0.000 2.901 137 V HA 0.180 4.325 4.120 0.042 0.000 0.307 137 V C 1.773 177.869 176.094 0.004 0.000 1.084 137 V CA 1.912 64.201 62.300 -0.020 0.000 1.184 137 V CB -0.160 31.654 31.823 -0.015 0.000 0.941 137 V HN 1.025 nan 8.190 nan 0.000 0.493 138 G N 2.975 111.787 108.800 0.021 0.000 2.213 138 G HA2 -0.208 3.777 3.960 0.042 0.000 0.236 138 G HA3 -0.208 3.777 3.960 0.042 0.000 0.236 138 G C 0.301 175.216 174.900 0.024 0.000 0.991 138 G CA 0.344 45.467 45.100 0.037 0.000 0.629 138 G HN 1.292 nan 8.290 nan 0.000 0.517 139 T N -0.699 113.860 114.554 0.008 0.000 2.940 139 T HA 0.755 5.130 4.350 0.042 0.000 0.288 139 T C -2.926 171.775 174.700 0.002 0.000 1.033 139 T CA -1.593 60.511 62.100 0.006 0.000 1.033 139 T CB 3.208 72.075 68.868 -0.002 0.000 1.079 139 T HN 0.174 nan 8.240 nan 0.000 0.496 140 P HA 0.239 nan 4.420 nan 0.000 0.276 140 P C 0.566 177.872 177.300 0.011 0.000 1.243 140 P CA -0.405 62.703 63.100 0.013 0.000 0.768 140 P CB 0.631 32.344 31.700 0.021 0.000 0.856 141 V N 1.951 121.873 119.914 0.012 0.000 3.178 141 V HA 0.315 4.460 4.120 0.042 0.000 0.306 141 V C 0.611 176.746 176.094 0.069 0.000 1.107 141 V CA 0.269 62.576 62.300 0.012 0.000 1.195 141 V CB -0.438 31.382 31.823 -0.004 0.000 0.993 141 V HN 0.805 nan 8.190 nan 0.000 0.493 142 T N -0.804 113.788 114.554 0.062 0.000 2.907 142 T HA 0.469 4.844 4.350 0.042 0.000 0.290 142 T C 0.640 175.438 174.700 0.165 0.000 1.066 142 T CA -0.244 61.907 62.100 0.086 0.000 1.012 142 T CB 1.776 70.661 68.868 0.028 0.000 1.184 142 T HN 0.707 nan 8.240 nan 0.000 0.522 143 E N 0.068 120.348 120.200 0.133 0.000 2.233 143 E HA -0.253 4.122 4.350 0.042 0.000 0.199 143 E C 1.795 178.451 176.600 0.093 0.000 1.004 143 E CA 1.503 57.993 56.400 0.150 0.000 0.819 143 E CB -0.024 29.695 29.700 0.031 0.000 0.738 143 E HN 0.850 nan 8.360 nan 0.000 0.478 144 E N 0.750 120.961 120.200 0.018 0.000 2.160 144 E HA -0.223 4.152 4.350 0.042 0.000 0.195 144 E C 1.157 177.687 176.600 -0.116 0.000 0.991 144 E CA 1.354 57.726 56.400 -0.045 0.000 0.810 144 E CB 0.117 29.790 29.700 -0.045 0.000 0.742 144 E HN 0.222 nan 8.360 nan 0.000 0.466 145 D N -0.799 119.502 120.400 -0.166 0.000 2.347 145 D HA -0.080 4.585 4.640 0.042 0.000 0.215 145 D C 0.878 176.809 176.300 -0.615 0.000 0.976 145 D CA 0.649 54.419 54.000 -0.383 0.000 0.884 145 D CB 0.049 40.558 40.800 -0.484 0.000 0.915 145 D HN 0.317 nan 8.370 nan 0.000 0.526 146 F N -0.233 119.579 119.950 -0.229 0.000 2.704 146 F HA 0.236 4.787 4.527 0.041 0.000 0.304 146 F C 1.668 177.247 175.800 -0.367 0.000 1.094 146 F CA 0.017 57.836 58.000 -0.302 0.000 1.275 146 F CB 0.469 39.346 39.000 -0.205 0.000 1.073 146 F HN -0.201 nan 8.300 nan 0.000 0.586 147 L N 0.378 121.505 121.223 -0.160 0.000 2.928 147 L HA 0.226 4.591 4.340 0.042 0.000 0.246 147 L C 0.134 176.880 176.870 -0.208 0.000 1.239 147 L CA -0.055 54.681 54.840 -0.173 0.000 1.035 147 L CB -0.418 41.580 42.059 -0.102 0.000 1.360 147 L HN 0.050 nan 8.230 nan 0.000 0.529 148 Q N 1.919 121.514 119.800 -0.341 0.000 2.354 148 Q HA 0.242 4.607 4.340 0.042 0.000 0.244 148 Q C -2.086 173.833 176.000 -0.134 0.000 0.969 148 Q CA -1.844 53.812 55.803 -0.246 0.000 0.885 148 Q CB 0.541 29.105 28.738 -0.291 0.000 1.241 148 Q HN -0.005 nan 8.270 nan 0.000 0.461 149 P HA -0.042 nan 4.420 nan 0.000 0.274 149 P C 0.267 177.648 177.300 0.136 0.000 1.231 149 P CA 0.045 63.165 63.100 0.034 0.000 0.790 149 P CB 0.718 32.425 31.700 0.011 0.000 0.951 150 G N 3.222 112.081 108.800 0.098 0.000 2.475 150 G HA2 -0.312 3.673 3.960 0.042 0.000 0.220 150 G HA3 -0.312 3.673 3.960 0.042 0.000 0.220 150 G C 1.084 175.920 174.900 -0.107 0.000 1.125 150 G CA 0.992 46.129 45.100 0.061 0.000 0.755 150 G HN 0.701 nan 8.290 nan 0.000 0.565 151 N N 0.152 118.799 118.700 -0.088 0.000 2.573 151 N HA -0.023 4.742 4.740 0.042 0.000 0.187 151 N C 1.558 176.948 175.510 -0.201 0.000 1.107 151 N CA 0.750 53.695 53.050 -0.175 0.000 0.918 151 N CB 0.049 38.483 38.487 -0.089 0.000 0.966 151 N HN 0.118 nan 8.380 nan 0.000 0.448 152 K N 0.135 120.476 120.400 -0.099 0.000 2.404 152 K HA 0.103 4.448 4.320 0.042 0.000 0.194 152 K C 0.000 176.454 176.600 -0.243 0.000 1.023 152 K CA 0.043 56.295 56.287 -0.058 0.000 1.094 152 K CB 0.182 32.765 32.500 0.138 0.000 0.841 152 K HN 0.524 nan 8.250 nan 0.000 0.523 153 Q N 0.962 120.405 119.800 -0.594 0.000 2.330 153 Q HA 0.001 4.366 4.340 0.042 0.000 0.279 153 Q C 1.219 177.015 176.000 -0.340 0.000 1.024 153 Q CA -0.084 55.238 55.803 -0.802 0.000 0.900 153 Q CB 0.930 29.240 28.738 -0.713 0.000 1.221 153 Q HN -0.006 nan 8.270 nan 0.000 0.396 154 V N -1.319 118.525 119.914 -0.116 0.000 3.590 154 V HA 0.560 4.705 4.120 0.042 0.000 0.265 154 V C 0.307 176.593 176.094 0.320 0.000 1.239 154 V CA 0.596 62.934 62.300 0.063 0.000 1.117 154 V CB -0.141 31.668 31.823 -0.024 0.000 0.818 154 V HN 0.672 nan 8.190 nan 0.000 0.451 155 A N -0.670 122.362 122.820 0.354 0.000 2.599 155 A HA 0.956 5.301 4.320 0.042 0.000 0.294 155 A C -0.813 176.937 177.584 0.277 0.000 1.055 155 A CA -0.004 52.270 52.037 0.394 0.000 0.683 155 A CB 1.139 20.386 19.000 0.413 0.000 1.278 155 A HN 1.792 nan 8.150 nan 0.000 0.412 156 A N -0.404 122.478 122.820 0.104 0.000 2.597 156 A HA 1.036 5.381 4.320 0.042 0.000 0.292 156 A C -0.153 177.132 177.584 -0.498 0.000 1.057 156 A CA 0.261 52.195 52.037 -0.172 0.000 0.674 156 A CB 0.879 19.892 19.000 0.022 0.000 1.278 156 A HN 2.813 nan 8.150 nan 0.000 0.416 157 G N -0.903 107.266 108.800 -1.051 0.000 2.340 157 G HA2 0.736 4.721 3.960 0.042 0.000 0.299 157 G HA3 0.736 4.721 3.960 0.042 0.000 0.299 157 G C -1.493 172.877 174.900 -0.883 0.000 1.291 157 G CA 0.397 44.936 45.100 -0.936 0.000 0.841 157 G HN 2.264 nan 8.290 nan 0.000 0.500 158 Y N -2.603 117.484 120.300 -0.355 0.000 2.670 158 Y HA 0.807 5.381 4.550 0.040 0.000 0.334 158 Y C -1.182 174.712 175.900 -0.011 0.000 1.185 158 Y CA -1.689 56.328 58.100 -0.137 0.000 1.053 158 Y CB 1.291 39.645 38.460 -0.176 0.000 1.298 158 Y HN 0.597 nan 8.280 nan 0.000 0.459 159 V N 2.418 122.460 119.914 0.212 0.000 2.540 159 V HA 0.624 4.769 4.120 0.042 0.000 0.302 159 V C -0.992 174.977 176.094 -0.207 0.000 1.035 159 V CA -0.888 61.372 62.300 -0.067 0.000 0.873 159 V CB 1.549 33.225 31.823 -0.244 0.000 0.992 159 V HN 0.795 nan 8.190 nan 0.000 0.428 160 V N 6.566 126.353 119.914 -0.212 0.000 2.384 160 V HA 0.550 4.695 4.120 0.042 0.000 0.287 160 V C -1.258 174.651 176.094 -0.308 0.000 1.020 160 V CA -0.328 61.836 62.300 -0.227 0.000 0.850 160 V CB 1.376 33.114 31.823 -0.141 0.000 0.987 160 V HN 0.768 nan 8.190 nan 0.000 0.436 161 Y N 6.594 126.929 120.300 0.058 0.000 2.880 161 Y HA 0.710 5.281 4.550 0.035 0.000 0.329 161 Y C 0.944 176.876 175.900 0.052 0.000 1.156 161 Y CA 0.131 58.272 58.100 0.067 0.000 1.348 161 Y CB 0.987 39.510 38.460 0.104 0.000 1.280 161 Y HN 0.764 nan 8.280 nan 0.000 0.516 162 G N 0.193 109.066 108.800 0.122 0.000 3.175 162 G HA2 0.179 4.164 3.960 0.042 0.000 0.153 162 G HA3 0.179 4.164 3.960 0.042 0.000 0.153 162 G C 0.889 175.845 174.900 0.094 0.000 1.216 162 G CA -0.150 45.006 45.100 0.093 0.000 0.943 162 G HN 0.385 nan 8.290 nan 0.000 0.611 163 S N -0.792 114.950 115.700 0.070 0.000 2.419 163 S HA 0.019 4.514 4.470 0.042 0.000 0.235 163 S C 1.162 175.804 174.600 0.071 0.000 1.019 163 S CA 1.327 59.568 58.200 0.069 0.000 0.982 163 S CB -0.564 62.669 63.200 0.055 0.000 0.789 163 S HN 1.436 nan 8.310 nan 0.000 0.490 164 S N -0.824 114.909 115.700 0.056 0.000 2.588 164 S HA 0.691 5.186 4.470 0.042 0.000 0.275 164 S C -0.579 174.030 174.600 0.015 0.000 1.130 164 S CA -0.799 57.425 58.200 0.039 0.000 0.855 164 S CB 1.761 64.979 63.200 0.029 0.000 1.116 164 S HN 0.143 nan 8.310 nan 0.000 0.472 168 V N 5.210 124.983 119.914 -0.235 0.000 2.540 168 V HA 0.673 4.818 4.120 0.042 0.000 0.302 168 V C -0.895 175.007 176.094 -0.320 0.000 1.035 168 V CA -0.385 61.700 62.300 -0.359 0.000 0.873 168 V CB 1.630 32.944 31.823 -0.848 0.000 0.992 168 V HN 0.720 nan 8.190 nan 0.000 0.428 169 Y N 1.914 122.069 120.300 -0.241 0.000 2.705 169 Y HA 0.877 5.451 4.550 0.040 0.000 0.332 169 Y C -0.752 175.020 175.900 -0.214 0.000 1.221 169 Y CA -0.827 57.132 58.100 -0.235 0.000 1.059 169 Y CB 2.073 40.513 38.460 -0.035 0.000 1.298 169 Y HN 0.554 nan 8.280 nan 0.000 0.459 170 T N -0.003 114.396 114.554 -0.259 0.000 2.889 170 T HA 0.447 4.822 4.350 0.042 0.000 0.315 170 T C -0.485 174.159 174.700 -0.093 0.000 1.291 170 T CA 0.014 61.866 62.100 -0.412 0.000 1.028 170 T CB 1.277 69.756 68.868 -0.648 0.000 1.235 170 T HN 1.279 nan 8.240 nan 0.000 0.491 171 T N -0.516 114.059 114.554 0.035 0.000 3.231 171 T HA 0.524 4.899 4.350 0.042 0.000 0.292 171 T C 1.333 176.185 174.700 0.254 0.000 1.001 171 T CA 0.618 62.883 62.100 0.274 0.000 0.920 171 T CB 0.118 69.273 68.868 0.478 0.000 1.140 171 T HN 1.703 nan 8.240 nan 0.000 0.525 172 G N 0.359 109.203 108.800 0.074 0.000 2.168 172 G HA2 -0.194 3.791 3.960 0.042 0.000 0.197 172 G HA3 -0.194 3.791 3.960 0.042 0.000 0.197 172 G C 0.221 175.187 174.900 0.111 0.000 0.997 172 G CA -0.255 44.981 45.100 0.226 0.000 0.658 172 G HN 0.655 nan 8.290 nan 0.000 0.513 173 C N 1.377 120.708 119.300 0.053 0.000 3.114 173 C HA 0.746 5.231 4.460 0.042 0.000 0.215 173 C C 1.184 176.175 174.990 0.003 0.000 1.759 173 C CA 0.018 59.079 59.018 0.071 0.000 1.455 173 C CB -0.684 27.142 27.740 0.143 0.000 2.528 173 C HN 2.099 nan 8.230 nan 0.000 0.511 174 G N 0.646 109.372 108.800 -0.123 0.000 2.699 174 G HA2 0.044 4.029 3.960 0.042 0.000 0.686 174 G HA3 0.044 4.029 3.960 0.042 0.000 0.686 174 G C -1.045 173.495 174.900 -0.599 0.000 1.301 174 G CA -0.624 44.329 45.100 -0.244 0.000 0.816 174 G HN 0.484 nan 8.290 nan 0.000 0.595 175 V N 3.122 122.703 119.914 -0.555 0.000 2.370 175 V HA 0.545 4.690 4.120 0.042 0.000 0.279 175 V C -0.081 175.606 176.094 -0.679 0.000 1.029 175 V CA -0.849 61.073 62.300 -0.630 0.000 0.870 175 V CB 1.379 32.999 31.823 -0.339 0.000 0.984 175 V HN 0.763 nan 8.190 nan 0.000 0.451 176 H N 3.374 122.198 119.070 -0.410 0.000 2.459 176 H HA 0.761 5.342 4.556 0.041 0.000 0.332 176 H C -0.006 175.114 175.328 -0.346 0.000 1.094 176 H CA -0.496 55.282 56.048 -0.451 0.000 1.224 176 H CB 2.016 31.458 29.762 -0.532 0.000 1.449 176 H HN 0.729 nan 8.280 nan 0.000 0.484 177 A N 3.742 126.348 122.820 -0.356 0.000 2.330 177 A HA 0.679 5.024 4.320 0.042 0.000 0.327 177 A C -1.146 176.158 177.584 -0.465 0.000 1.155 177 A CA -0.561 51.352 52.037 -0.206 0.000 0.803 177 A CB 0.504 19.444 19.000 -0.099 0.000 1.208 177 A HN 0.526 nan 8.150 nan 0.000 0.477 178 F N 0.515 120.470 119.950 0.009 0.000 2.540 178 F HA 0.518 5.068 4.527 0.038 0.000 0.317 178 F C 0.484 176.409 175.800 0.208 0.000 1.104 178 F CA -0.408 57.646 58.000 0.091 0.000 0.913 178 F CB 2.898 41.973 39.000 0.125 0.000 1.170 178 F HN 0.432 nan 8.300 nan 0.000 0.450 179 T N 1.815 116.549 114.554 0.300 0.000 2.794 179 T HA 0.196 4.571 4.350 0.042 0.000 0.280 179 T C -1.185 173.575 174.700 0.100 0.000 0.987 179 T CA -0.429 61.788 62.100 0.195 0.000 0.993 179 T CB 0.641 69.549 68.868 0.066 0.000 0.939 179 T HN 0.399 nan 8.240 nan 0.000 0.449 180 Y N 3.177 123.336 120.300 -0.234 0.000 2.377 180 Y HA 0.259 4.814 4.550 0.009 0.000 0.330 180 Y C 0.203 175.911 175.900 -0.320 0.000 1.108 180 Y CA -0.753 56.951 58.100 -0.661 0.000 1.308 180 Y CB 0.503 38.399 38.460 -0.940 0.000 1.216 180 Y HN 0.469 nan 8.280 nan 0.000 0.518 181 D N 8.708 128.560 120.400 -0.913 0.000 2.454 181 D HA 0.268 4.933 4.640 0.042 0.000 0.225 181 D C -2.138 173.636 176.300 -0.877 0.000 1.081 181 D CA -2.395 51.226 54.000 -0.631 0.000 0.864 181 D CB 1.796 42.387 40.800 -0.349 0.000 1.040 181 D HN 0.364 nan 8.370 nan 0.000 0.517 182 P HA -0.078 nan 4.420 nan 0.000 0.221 182 P C 1.173 178.365 177.300 -0.181 0.000 1.145 182 P CA 0.730 63.652 63.100 -0.297 0.000 0.795 182 P CB 0.424 32.136 31.700 0.020 0.000 0.775 183 S N -1.180 114.413 115.700 -0.177 0.000 2.402 183 S HA 0.001 4.496 4.470 0.042 0.000 0.229 183 S C 1.624 176.158 174.600 -0.111 0.000 1.021 183 S CA 0.969 59.105 58.200 -0.106 0.000 0.974 183 S CB -0.561 62.587 63.200 -0.087 0.000 0.800 183 S HN 0.163 nan 8.310 nan 0.000 0.484 184 L N -0.572 120.545 121.223 -0.176 0.000 2.537 184 L HA 0.316 4.681 4.340 0.042 0.000 0.224 184 L C 1.441 178.230 176.870 -0.134 0.000 1.065 184 L CA 0.399 55.158 54.840 -0.135 0.000 0.860 184 L CB -0.020 41.963 42.059 -0.128 0.000 1.086 184 L HN 0.433 nan 8.230 nan 0.000 0.482 185 G N 1.571 110.211 108.800 -0.266 0.000 2.182 185 G HA2 -0.192 3.793 3.960 0.042 0.000 0.248 185 G HA3 -0.192 3.793 3.960 0.042 0.000 0.248 185 G C -0.090 174.797 174.900 -0.022 0.000 1.042 185 G CA 0.267 45.306 45.100 -0.101 0.000 0.775 185 G HN 0.331 nan 8.290 nan 0.000 0.501 186 V N -3.738 116.035 119.914 -0.234 0.000 3.114 186 V HA 0.884 5.029 4.120 0.042 0.000 0.308 186 V C -0.218 175.808 176.094 -0.115 0.000 1.168 186 V CA -2.192 60.087 62.300 -0.035 0.000 1.015 186 V CB 1.755 33.586 31.823 0.013 0.000 1.050 186 V HN 0.366 nan 8.190 nan 0.000 0.433 187 F N 1.628 121.648 119.950 0.118 0.000 2.411 187 F HA 0.673 5.239 4.527 0.065 0.000 0.350 187 F C 0.586 176.485 175.800 0.165 0.000 1.114 187 F CA 0.008 58.098 58.000 0.151 0.000 1.135 187 F CB 0.981 40.049 39.000 0.114 0.000 1.120 187 F HN 0.635 nan 8.300 nan 0.000 0.495 188 C N 4.759 124.244 119.300 0.308 0.000 2.411 188 C HA 0.514 4.999 4.460 0.042 0.000 0.330 188 C C -0.031 175.103 174.990 0.241 0.000 1.224 188 C CA -1.179 57.986 59.018 0.246 0.000 1.770 188 C CB 1.205 28.995 27.740 0.083 0.000 2.297 188 C HN 0.699 nan 8.230 nan 0.000 0.507 189 L N 3.450 124.750 121.223 0.129 0.000 2.499 189 L HA 0.256 4.621 4.340 0.042 0.000 0.273 189 L C 0.917 177.628 176.870 -0.264 0.000 1.195 189 L CA 0.591 55.202 54.840 -0.383 0.000 0.882 189 L CB 0.458 42.321 42.059 -0.327 0.000 1.133 189 L HN 1.013 nan 8.230 nan 0.000 0.483 190 C N 2.056 121.145 119.300 -0.352 0.000 3.757 190 C HA 0.449 4.934 4.460 0.042 0.000 0.358 190 C C 0.392 175.266 174.990 -0.194 0.000 1.484 190 C CA -0.426 58.481 59.018 -0.185 0.000 1.862 190 C CB -0.841 26.841 27.740 -0.098 0.000 2.654 190 C HN 0.838 nan 8.230 nan 0.000 0.699 191 Q N 0.981 120.601 119.800 -0.300 0.000 2.476 191 Q HA 0.155 4.520 4.340 0.042 0.000 0.236 191 Q C 0.124 175.955 176.000 -0.281 0.000 0.844 191 Q CA 0.183 55.852 55.803 -0.224 0.000 0.972 191 Q CB 1.302 29.941 28.738 -0.165 0.000 1.498 191 Q HN 0.513 nan 8.270 nan 0.000 0.454 192 E N 3.235 123.328 120.200 -0.179 0.000 2.158 192 E HA 0.008 4.383 4.350 0.042 0.000 0.191 192 E C 0.340 177.016 176.600 0.126 0.000 0.982 192 E CA 0.555 56.922 56.400 -0.054 0.000 0.823 192 E CB 0.603 30.337 29.700 0.058 0.000 0.766 192 E HN 0.447 nan 8.360 nan 0.000 0.468 196 F N 3.700 123.611 119.950 -0.065 0.000 2.563 196 F HA 0.158 4.711 4.527 0.043 0.000 0.363 196 F C -0.789 174.989 175.800 -0.036 0.000 1.123 196 F CA -0.204 57.756 58.000 -0.067 0.000 1.307 196 F CB 0.139 39.104 39.000 -0.058 0.000 1.115 196 F HN 0.261 nan 8.300 nan 0.000 0.592 197 P HA -0.029 nan 4.420 nan 0.000 0.275 197 P C 0.455 177.819 177.300 0.106 0.000 1.270 197 P CA -0.194 62.959 63.100 0.088 0.000 0.791 197 P CB 0.600 32.336 31.700 0.059 0.000 1.089 198 E N -0.447 119.790 120.200 0.062 0.000 2.077 198 E HA -0.142 4.233 4.350 0.042 0.000 0.193 198 E C 0.065 176.683 176.600 0.030 0.000 0.989 198 E CA 1.193 57.617 56.400 0.039 0.000 0.800 198 E CB 0.153 29.859 29.700 0.010 0.000 0.746 198 E HN 0.226 nan 8.360 nan 0.000 0.452 199 K N -0.536 119.892 120.400 0.047 0.000 2.426 199 K HA 0.457 4.802 4.320 0.042 0.000 0.251 199 K C -0.473 176.232 176.600 0.176 0.000 0.941 199 K CA -0.564 55.767 56.287 0.073 0.000 0.808 199 K CB 1.921 34.399 32.500 -0.037 0.000 1.265 199 K HN 0.100 nan 8.250 nan 0.000 0.432 200 G N 0.776 109.765 108.800 0.316 0.000 2.420 200 G HA2 0.517 4.502 3.960 0.042 0.000 0.331 200 G HA3 0.517 4.502 3.960 0.042 0.000 0.331 200 G C -0.295 174.575 174.900 -0.050 0.000 1.168 200 G CA -0.499 44.657 45.100 0.094 0.000 0.936 200 G HN 0.429 nan 8.290 nan 0.000 0.479 201 K N 0.287 120.628 120.400 -0.099 0.000 2.536 201 K HA 0.247 4.592 4.320 0.042 0.000 0.203 201 K C -0.277 176.250 176.600 -0.121 0.000 1.063 201 K CA -0.034 56.174 56.287 -0.133 0.000 1.063 201 K CB 1.425 33.996 32.500 0.118 0.000 0.843 201 K HN 0.442 nan 8.250 nan 0.000 0.521 202 T N 0.758 115.222 114.554 -0.150 0.000 2.886 202 T HA 0.383 4.758 4.350 0.042 0.000 0.292 202 T C -1.357 173.380 174.700 0.062 0.000 1.012 202 T CA -0.749 61.354 62.100 0.005 0.000 0.982 202 T CB 0.931 69.809 68.868 0.017 0.000 1.018 202 T HN 0.151 nan 8.240 nan 0.000 0.451 203 Y N -0.478 119.828 120.300 0.010 0.000 2.409 203 Y HA 0.813 5.389 4.550 0.043 0.000 0.343 203 Y C -0.643 175.310 175.900 0.089 0.000 0.973 203 Y CA -1.247 56.887 58.100 0.056 0.000 1.064 203 Y CB 1.369 39.882 38.460 0.089 0.000 1.207 203 Y HN 0.435 nan 8.280 nan 0.000 0.452 204 S N 6.202 121.963 115.700 0.102 0.000 2.566 204 S HA 0.702 5.197 4.470 0.042 0.000 0.324 204 S C -1.003 173.611 174.600 0.024 0.000 1.081 204 S CA -0.576 57.699 58.200 0.125 0.000 1.105 204 S CB 0.338 63.732 63.200 0.324 0.000 0.981 204 S HN 0.804 nan 8.310 nan 0.000 0.464 205 I N 2.424 122.854 120.570 -0.234 0.000 2.984 205 I HA 0.388 4.583 4.170 0.042 0.000 0.303 205 I C -1.557 173.850 176.117 -1.183 0.000 1.381 205 I CA -0.694 60.256 61.300 -0.583 0.000 0.988 205 I CB 1.961 39.842 38.000 -0.198 0.000 1.307 205 I HN 0.451 nan 8.210 nan 0.000 0.460 206 N N 4.408 122.450 118.700 -1.096 0.000 2.719 206 N HA 0.132 4.897 4.740 0.042 0.000 0.243 206 N C 0.351 175.781 175.510 -0.133 0.000 1.104 206 N CA 0.236 52.840 53.050 -0.742 0.000 0.981 206 N CB 0.454 38.724 38.487 -0.360 0.000 1.290 206 N HN 0.600 nan 8.380 nan 0.000 0.513 207 E N 1.200 121.351 120.200 -0.081 0.000 2.463 207 E HA -0.089 4.286 4.350 0.042 0.000 0.201 207 E C 1.395 177.994 176.600 -0.001 0.000 1.045 207 E CA 0.395 56.852 56.400 0.094 0.000 0.872 207 E CB 0.151 29.895 29.700 0.073 0.000 0.797 207 E HN 0.707 nan 8.360 nan 0.000 0.538 208 G N 1.154 109.923 108.800 -0.052 0.000 2.471 208 G HA2 -0.187 3.798 3.960 0.042 0.000 0.219 208 G HA3 -0.187 3.798 3.960 0.042 0.000 0.219 208 G C 1.221 176.037 174.900 -0.140 0.000 1.125 208 G CA 0.200 45.263 45.100 -0.061 0.000 0.775 208 G HN 0.149 nan 8.290 nan 0.000 0.548 209 N N -0.258 118.269 118.700 -0.287 0.000 2.322 209 N HA 0.075 4.840 4.740 0.042 0.000 0.216 209 N C 0.916 175.704 175.510 -1.202 0.000 1.144 209 N CA -0.437 52.269 53.050 -0.573 0.000 0.830 209 N CB 0.037 38.231 38.487 -0.489 0.000 1.034 209 N HN 0.415 nan 8.380 nan 0.000 0.484 210 Y N 2.750 122.543 120.300 -0.845 0.000 2.014 210 Y HA -0.299 4.276 4.550 0.041 0.000 0.272 210 Y C 2.222 177.863 175.900 -0.432 0.000 1.164 210 Y CA 1.997 59.723 58.100 -0.623 0.000 1.114 210 Y CB -0.442 37.901 38.460 -0.194 0.000 0.961 210 Y HN 0.152 nan 8.280 nan 0.000 0.489 211 I N -0.046 120.364 120.570 -0.267 0.000 2.300 211 I HA -0.333 3.862 4.170 0.042 0.000 0.252 211 I C 1.676 177.634 176.117 -0.266 0.000 1.119 211 I CA 2.418 63.567 61.300 -0.251 0.000 1.384 211 I CB -0.749 37.202 38.000 -0.081 0.000 1.062 211 I HN 0.361 nan 8.210 nan 0.000 0.426 212 K N 0.005 120.224 120.400 -0.301 0.000 2.387 212 K HA 0.211 4.556 4.320 0.042 0.000 0.198 212 K C -0.132 176.449 176.600 -0.031 0.000 1.022 212 K CA -0.345 55.846 56.287 -0.158 0.000 1.128 212 K CB -0.141 32.289 32.500 -0.115 0.000 0.853 212 K HN 0.088 nan 8.250 nan 0.000 0.523 213 F N 2.979 122.858 119.950 -0.119 0.000 2.406 213 F HA 0.309 4.861 4.527 0.041 0.000 0.327 213 F C -1.900 173.858 175.800 -0.071 0.000 1.153 213 F CA -3.045 54.911 58.000 -0.075 0.000 1.218 213 F CB -0.008 38.925 39.000 -0.110 0.000 1.215 213 F HN -0.160 nan 8.300 nan 0.000 0.570 214 P HA 0.020 nan 4.420 nan 0.000 0.267 214 P C 0.516 177.849 177.300 0.056 0.000 1.200 214 P CA 0.213 63.381 63.100 0.114 0.000 0.772 214 P CB 0.529 32.304 31.700 0.125 0.000 0.855 215 N N 2.013 120.734 118.700 0.034 0.000 2.192 215 N HA -0.150 4.615 4.740 0.042 0.000 0.188 215 N C 1.914 177.404 175.510 -0.033 0.000 1.013 215 N CA 2.090 55.130 53.050 -0.017 0.000 0.863 215 N CB -0.735 37.770 38.487 0.030 0.000 0.990 215 N HN 0.541 nan 8.380 nan 0.000 0.430 216 G N -0.651 108.189 108.800 0.068 0.000 2.422 216 G HA2 -0.153 3.832 3.960 0.042 0.000 0.218 216 G HA3 -0.153 3.832 3.960 0.042 0.000 0.218 216 G C 1.510 176.409 174.900 -0.002 0.000 1.140 216 G CA 0.934 46.102 45.100 0.113 0.000 0.775 216 G HN 0.250 nan 8.290 nan 0.000 0.545 217 V N 0.522 120.421 119.914 -0.026 0.000 2.453 217 V HA -0.085 4.060 4.120 0.042 0.000 0.247 217 V C 2.701 178.780 176.094 -0.026 0.000 1.048 217 V CA 1.842 64.115 62.300 -0.045 0.000 1.049 217 V CB -0.319 31.460 31.823 -0.073 0.000 0.672 217 V HN 0.320 nan 8.190 nan 0.000 0.457 218 K N -0.005 120.369 120.400 -0.043 0.000 2.097 218 K HA -0.163 4.182 4.320 0.042 0.000 0.206 218 K C 2.281 178.833 176.600 -0.081 0.000 1.049 218 K CA 1.101 57.362 56.287 -0.043 0.000 0.933 218 K CB -0.163 32.190 32.500 -0.244 0.000 0.717 218 K HN 0.286 nan 8.250 nan 0.000 0.442 219 K N 0.190 120.438 120.400 -0.253 0.000 2.057 219 K HA -0.145 4.200 4.320 0.042 0.000 0.206 219 K C 2.071 178.274 176.600 -0.662 0.000 1.050 219 K CA 1.141 57.167 56.287 -0.436 0.000 0.935 219 K CB -0.470 31.685 32.500 -0.574 0.000 0.715 219 K HN 0.212 nan 8.250 nan 0.000 0.439 220 Y N 1.942 121.741 120.300 -0.836 0.000 2.181 220 Y HA -0.136 4.438 4.550 0.041 0.000 0.288 220 Y C 2.033 177.700 175.900 -0.388 0.000 1.146 220 Y CA 1.000 58.572 58.100 -0.881 0.000 1.164 220 Y CB -0.406 37.751 38.460 -0.505 0.000 0.982 220 Y HN -0.082 nan 8.280 nan 0.000 0.515 221 I N 0.009 120.348 120.570 -0.385 0.000 2.163 221 I HA -0.350 3.845 4.170 0.042 0.000 0.243 221 I C 2.369 178.249 176.117 -0.395 0.000 1.085 221 I CA 1.447 62.503 61.300 -0.407 0.000 1.347 221 I CB -0.382 37.599 38.000 -0.032 0.000 1.044 221 I HN 0.114 nan 8.210 nan 0.000 0.408 222 K N 0.397 120.648 120.400 -0.249 0.000 2.063 222 K HA -0.218 4.127 4.320 0.042 0.000 0.208 222 K C 2.044 178.495 176.600 -0.250 0.000 1.048 222 K CA 1.578 57.740 56.287 -0.208 0.000 0.928 222 K CB -0.840 31.579 32.500 -0.135 0.000 0.713 222 K HN 0.267 nan 8.250 nan 0.000 0.442 223 F N 1.670 121.348 119.950 -0.453 0.000 2.095 223 F HA -0.290 4.261 4.527 0.041 0.000 0.298 223 F C 2.201 177.717 175.800 -0.473 0.000 1.104 223 F CA 1.475 59.243 58.000 -0.388 0.000 1.232 223 F CB -0.537 38.208 39.000 -0.425 0.000 0.987 223 F HN -0.031 nan 8.300 nan 0.000 0.475 224 C N 0.626 119.529 119.300 -0.661 0.000 2.410 224 C HA -0.187 4.298 4.460 0.042 0.000 0.281 224 C C 2.439 177.034 174.990 -0.658 0.000 1.318 224 C CA 1.291 59.820 59.018 -0.816 0.000 1.776 224 C CB -1.543 25.654 27.740 -0.904 0.000 1.942 224 C HN 0.584 nan 8.230 nan 0.000 0.508 225 Q N 0.364 119.875 119.800 -0.481 0.000 2.392 225 Q HA 0.090 4.455 4.340 0.042 0.000 0.203 225 Q C 0.419 176.248 176.000 -0.285 0.000 0.917 225 Q CA 0.181 55.802 55.803 -0.303 0.000 0.939 225 Q CB 0.223 28.834 28.738 -0.212 0.000 1.063 225 Q HN 0.729 nan 8.270 nan 0.000 0.516 226 E N 1.663 121.643 120.200 -0.367 0.000 2.392 226 E HA 0.071 4.446 4.350 0.042 0.000 0.259 226 E C -0.419 176.008 176.600 -0.289 0.000 1.108 226 E CA -0.059 56.169 56.400 -0.288 0.000 0.916 226 E CB 0.687 30.210 29.700 -0.295 0.000 0.989 226 E HN 0.056 nan 8.360 nan 0.000 0.432 227 E N 1.658 121.741 120.200 -0.195 0.000 2.174 227 E HA 0.118 4.493 4.350 0.042 0.000 0.282 227 E C -1.404 175.104 176.600 -0.154 0.000 0.992 227 E CA -0.272 56.030 56.400 -0.163 0.000 0.803 227 E CB 0.864 30.502 29.700 -0.105 0.000 1.090 227 E HN 0.352 nan 8.360 nan 0.000 0.396 228 D N 4.000 124.304 120.400 -0.159 0.000 2.362 228 D HA 0.025 4.690 4.640 0.042 0.000 0.228 228 D C 0.300 176.545 176.300 -0.091 0.000 1.326 228 D CA -0.331 53.597 54.000 -0.121 0.000 0.927 228 D CB 0.566 41.276 40.800 -0.150 0.000 1.501 228 D HN 0.439 nan 8.370 nan 0.000 0.519 229 K N 1.206 121.574 120.400 -0.055 0.000 2.103 229 K HA -0.174 4.171 4.320 0.042 0.000 0.207 229 K C 1.598 178.192 176.600 -0.011 0.000 1.048 229 K CA 1.871 58.141 56.287 -0.028 0.000 0.930 229 K CB 0.016 32.506 32.500 -0.017 0.000 0.716 229 K HN 0.387 nan 8.250 nan 0.000 0.444 230 S N -0.296 115.397 115.700 -0.011 0.000 2.420 230 S HA -0.151 4.344 4.470 0.042 0.000 0.237 230 S C 1.574 176.186 174.600 0.019 0.000 1.023 230 S CA 1.682 59.884 58.200 0.004 0.000 0.991 230 S CB -0.650 62.553 63.200 0.005 0.000 0.792 230 S HN 0.517 nan 8.310 nan 0.000 0.488 231 T N -2.010 112.552 114.554 0.014 0.000 3.252 231 T HA 0.369 4.744 4.350 0.042 0.000 0.286 231 T C 0.114 174.866 174.700 0.086 0.000 1.013 231 T CA -0.391 61.744 62.100 0.058 0.000 0.914 231 T CB -0.483 68.430 68.868 0.075 0.000 1.131 231 T HN 0.307 nan 8.240 nan 0.000 0.529 232 N N 1.410 120.144 118.700 0.056 0.000 2.725 232 N HA -0.145 4.620 4.740 0.042 0.000 0.249 232 N C -0.430 175.100 175.510 0.034 0.000 1.103 232 N CA 0.634 53.742 53.050 0.097 0.000 0.707 232 N CB -0.852 37.758 38.487 0.205 0.000 1.043 232 N HN 0.667 nan 8.380 nan 0.000 0.553 233 R N 0.515 120.915 120.500 -0.167 0.000 2.732 233 R HA 0.453 4.818 4.340 0.042 0.000 0.278 233 R C -2.190 173.967 176.300 -0.239 0.000 0.976 233 R CA -1.525 54.338 56.100 -0.394 0.000 0.963 233 R CB 1.536 31.422 30.300 -0.689 0.000 1.150 233 R HN -0.044 nan 8.270 nan 0.000 0.478 234 P HA 0.002 nan 4.420 nan 0.000 0.275 234 P C -0.974 176.262 177.300 -0.108 0.000 1.228 234 P CA 0.015 62.946 63.100 -0.282 0.000 0.786 234 P CB 0.498 32.094 31.700 -0.173 0.000 0.927 235 Y N -0.213 120.071 120.300 -0.027 0.000 2.296 235 Y HA 0.168 4.743 4.550 0.042 0.000 0.343 235 Y C 1.633 177.617 175.900 0.141 0.000 1.292 235 Y CA -0.080 58.071 58.100 0.084 0.000 1.490 235 Y CB -0.356 38.206 38.460 0.169 0.000 1.359 235 Y HN 0.233 nan 8.280 nan 0.000 0.599 236 T N 0.732 115.466 114.554 0.301 0.000 2.909 236 T HA 0.296 4.671 4.350 0.042 0.000 0.289 236 T C -0.160 174.573 174.700 0.056 0.000 1.005 236 T CA -0.675 61.512 62.100 0.145 0.000 1.084 236 T CB 0.909 69.827 68.868 0.084 0.000 0.975 236 T HN 0.532 nan 8.240 nan 0.000 0.509 237 S N 2.328 117.979 115.700 -0.083 0.000 2.489 237 S HA 0.630 5.125 4.470 0.042 0.000 0.291 237 S C -0.845 173.645 174.600 -0.182 0.000 1.151 237 S CA -0.873 57.100 58.200 -0.378 0.000 1.082 237 S CB 0.183 63.148 63.200 -0.393 0.000 1.019 237 S HN 0.490 nan 8.310 nan 0.000 0.492 238 R N 3.198 123.598 120.500 -0.167 0.000 2.510 238 R HA 0.284 4.649 4.340 0.042 0.000 0.287 238 R C -2.164 174.200 176.300 0.106 0.000 1.084 238 R CA -0.501 55.593 56.100 -0.010 0.000 0.934 238 R CB 1.337 31.647 30.300 0.015 0.000 1.201 238 R HN 0.799 nan 8.270 nan 0.000 0.431 239 Y N 3.617 123.900 120.300 -0.027 0.000 2.359 239 Y HA 0.329 4.905 4.550 0.044 0.000 0.336 239 Y C 0.512 176.446 175.900 0.058 0.000 1.098 239 Y CA -0.453 57.662 58.100 0.025 0.000 1.272 239 Y CB 0.775 39.230 38.460 -0.008 0.000 1.112 239 Y HN 0.660 nan 8.280 nan 0.000 0.481 240 I N 3.136 123.622 120.570 -0.140 0.000 2.546 240 I HA -0.013 4.182 4.170 0.042 0.000 0.255 240 I C 1.791 177.784 176.117 -0.206 0.000 1.163 240 I CA 1.633 62.867 61.300 -0.111 0.000 1.457 240 I CB -0.107 37.865 38.000 -0.046 0.000 1.092 240 I HN 0.990 nan 8.210 nan 0.000 0.434 241 G N 0.636 109.132 108.800 -0.505 0.000 2.176 241 G HA2 -0.247 3.738 3.960 0.042 0.000 0.232 241 G HA3 -0.247 3.738 3.960 0.042 0.000 0.232 241 G C 0.445 175.258 174.900 -0.144 0.000 0.986 241 G CA 0.216 45.093 45.100 -0.372 0.000 0.643 241 G HN 0.375 nan 8.290 nan 0.000 0.522 242 S N -0.031 115.597 115.700 -0.120 0.000 2.596 242 S HA 0.582 5.077 4.470 0.042 0.000 0.318 242 S C 1.213 175.781 174.600 -0.054 0.000 1.097 242 S CA 0.073 58.248 58.200 -0.043 0.000 1.080 242 S CB 1.237 64.425 63.200 -0.020 0.000 0.991 242 S HN 1.154 nan 8.310 nan 0.000 0.471 243 L N 7.175 128.359 121.223 -0.064 0.000 1.971 243 L HA -0.039 4.326 4.340 0.042 0.000 0.215 243 L C 2.070 178.806 176.870 -0.223 0.000 1.072 243 L CA 2.228 56.940 54.840 -0.214 0.000 0.758 243 L CB -1.080 40.835 42.059 -0.240 0.000 0.889 243 L HN 0.615 nan 8.230 nan 0.000 0.433 244 V N 0.381 120.156 119.914 -0.231 0.000 2.282 244 V HA -0.366 3.779 4.120 0.042 0.000 0.249 244 V C 2.851 178.813 176.094 -0.220 0.000 1.057 244 V CA 1.963 64.039 62.300 -0.374 0.000 1.032 244 V CB -1.548 30.077 31.823 -0.330 0.000 0.645 244 V HN 0.690 nan 8.190 nan 0.000 0.447 245 A N -0.473 122.293 122.820 -0.091 0.000 1.877 245 A HA -0.246 4.099 4.320 0.042 0.000 0.216 245 A C 2.059 179.684 177.584 0.068 0.000 1.186 245 A CA 1.975 54.012 52.037 0.001 0.000 0.620 245 A CB -0.589 18.414 19.000 0.005 0.000 0.822 245 A HN 0.568 nan 8.150 nan 0.000 0.443 246 D N -1.408 119.029 120.400 0.062 0.000 2.178 246 D HA -0.091 4.574 4.640 0.042 0.000 0.202 246 D C 1.645 178.040 176.300 0.159 0.000 0.974 246 D CA 1.015 55.095 54.000 0.133 0.000 0.841 246 D CB -0.282 40.661 40.800 0.239 0.000 0.953 246 D HN 0.479 nan 8.370 nan 0.000 0.478 247 F N 1.305 121.225 119.950 -0.050 0.000 2.075 247 F HA -0.229 4.323 4.527 0.040 0.000 0.297 247 F C 2.504 178.298 175.800 -0.011 0.000 1.113 247 F CA 1.747 59.720 58.000 -0.044 0.000 1.218 247 F CB -0.374 38.516 39.000 -0.184 0.000 0.984 247 F HN -0.033 nan 8.300 nan 0.000 0.472 248 H N 0.266 119.400 119.070 0.107 0.000 2.289 248 H HA -0.215 4.368 4.556 0.044 0.000 0.296 248 H C 2.596 177.910 175.328 -0.024 0.000 1.091 248 H CA 2.588 58.684 56.048 0.079 0.000 1.274 248 H CB -0.367 29.452 29.762 0.096 0.000 1.364 248 H HN 0.214 nan 8.280 nan 0.000 0.490 249 R N -0.079 120.441 120.500 0.033 0.000 2.083 249 R HA -0.155 4.210 4.340 0.042 0.000 0.237 249 R C 1.735 177.979 176.300 -0.093 0.000 1.137 249 R CA 1.777 57.860 56.100 -0.029 0.000 0.951 249 R CB -0.126 30.202 30.300 0.047 0.000 0.851 249 R HN 0.398 nan 8.270 nan 0.000 0.434 250 N N 0.960 119.619 118.700 -0.069 0.000 2.223 250 N HA -0.171 4.594 4.740 0.042 0.000 0.185 250 N C 1.576 177.017 175.510 -0.115 0.000 1.016 250 N CA 0.842 53.872 53.050 -0.033 0.000 0.863 250 N CB -0.284 38.226 38.487 0.038 0.000 0.983 250 N HN 0.223 nan 8.380 nan 0.000 0.429 251 L N 0.338 121.298 121.223 -0.438 0.000 2.156 251 L HA 0.083 4.448 4.340 0.042 0.000 0.208 251 L C 1.718 178.253 176.870 -0.559 0.000 1.095 251 L CA 1.277 55.584 54.840 -0.889 0.000 0.770 251 L CB -0.376 41.132 42.059 -0.919 0.000 0.914 251 L HN 0.080 nan 8.230 nan 0.000 0.439 252 L N -0.938 120.055 121.223 -0.384 0.000 2.127 252 L HA -0.007 4.358 4.340 0.042 0.000 0.203 252 L C 2.089 178.876 176.870 -0.138 0.000 1.080 252 L CA 0.663 55.344 54.840 -0.265 0.000 0.768 252 L CB -0.374 41.524 42.059 -0.269 0.000 0.924 252 L HN 0.144 nan 8.230 nan 0.000 0.444 253 K N -0.128 120.217 120.400 -0.091 0.000 2.360 253 K HA 0.313 4.658 4.320 0.042 0.000 0.196 253 K C 0.510 177.120 176.600 0.018 0.000 1.049 253 K CA 0.666 56.937 56.287 -0.027 0.000 1.049 253 K CB 0.892 33.385 32.500 -0.012 0.000 0.881 253 K HN 0.235 nan 8.250 nan 0.000 0.542 254 G N 0.253 109.081 108.800 0.047 0.000 2.785 254 G HA2 0.234 4.219 3.960 0.042 0.000 0.686 254 G HA3 0.234 4.219 3.960 0.042 0.000 0.686 254 G C -0.065 174.881 174.900 0.076 0.000 1.155 254 G CA -0.377 44.803 45.100 0.134 0.000 0.760 254 G HN 0.505 nan 8.290 nan 0.000 0.624 255 G N -0.324 108.515 108.800 0.065 0.000 2.343 255 G HA2 0.612 4.597 3.960 0.042 0.000 0.289 255 G HA3 0.612 4.597 3.960 0.042 0.000 0.289 255 G C -1.262 173.634 174.900 -0.007 0.000 1.295 255 G CA 0.039 45.139 45.100 0.001 0.000 0.869 255 G HN 2.067 nan 8.290 nan 0.000 0.522 256 I N -0.506 120.090 120.570 0.043 0.000 2.686 256 I HA 0.751 4.946 4.170 0.042 0.000 0.295 256 I C -1.682 174.552 176.117 0.196 0.000 1.114 256 I CA -1.349 59.997 61.300 0.076 0.000 1.038 256 I CB 2.201 40.235 38.000 0.056 0.000 1.238 256 I HN 0.774 nan 8.210 nan 0.000 0.420 257 Y N 7.614 127.970 120.300 0.093 0.000 2.331 257 Y HA 0.722 5.298 4.550 0.042 0.000 0.338 257 Y C -1.810 174.167 175.900 0.129 0.000 0.992 257 Y CA -0.623 57.571 58.100 0.157 0.000 1.121 257 Y CB 1.312 39.891 38.460 0.198 0.000 1.184 257 Y HN 0.448 nan 8.280 nan 0.000 0.469 258 L N 7.385 128.327 121.223 -0.468 0.000 2.385 258 L HA 0.395 4.760 4.340 0.042 0.000 0.273 258 L C -1.550 174.993 176.870 -0.545 0.000 0.990 258 L CA -0.793 53.846 54.840 -0.334 0.000 0.821 258 L CB 1.700 43.764 42.059 0.008 0.000 1.279 258 L HN 0.618 nan 8.230 nan 0.000 0.412 259 Y N 4.898 124.917 120.300 -0.468 0.000 2.541 259 Y HA 0.468 5.043 4.550 0.041 0.000 0.350 259 Y C -2.708 173.024 175.900 -0.279 0.000 1.075 259 Y CA -2.310 55.652 58.100 -0.230 0.000 1.302 259 Y CB 1.234 39.736 38.460 0.070 0.000 1.094 259 Y HN 0.405 nan 8.280 nan 0.000 0.579 260 P HA 0.258 nan 4.420 nan 0.000 0.293 260 P C -0.361 177.113 177.300 0.290 0.000 1.304 260 P CA -0.351 62.778 63.100 0.048 0.000 0.767 260 P CB 1.148 32.882 31.700 0.055 0.000 1.247 261 S N -0.952 114.911 115.700 0.273 0.000 2.576 261 S HA 0.426 4.921 4.470 0.042 0.000 0.276 261 S C 0.484 175.293 174.600 0.348 0.000 1.339 261 S CA -0.078 58.296 58.200 0.290 0.000 1.039 261 S CB -0.451 62.876 63.200 0.213 0.000 0.902 261 S HN 0.779 nan 8.310 nan 0.000 0.516 262 T N -2.011 112.737 114.554 0.324 0.000 2.669 262 T HA 0.763 5.138 4.350 0.042 0.000 0.283 262 T C 1.143 175.923 174.700 0.134 0.000 1.019 262 T CA -0.458 61.791 62.100 0.249 0.000 1.039 262 T CB 0.774 69.812 68.868 0.283 0.000 1.374 262 T HN 0.772 nan 8.240 nan 0.000 0.523 263 A N 0.687 123.540 122.820 0.055 0.000 1.898 263 A HA 0.075 4.420 4.320 0.042 0.000 0.216 263 A C 2.403 179.971 177.584 -0.027 0.000 1.181 263 A CA 2.032 54.076 52.037 0.011 0.000 0.620 263 A CB -1.452 17.539 19.000 -0.016 0.000 0.819 263 A HN 0.792 nan 8.150 nan 0.000 0.442 264 S N -0.703 114.944 115.700 -0.087 0.000 2.428 264 S HA -0.012 4.483 4.470 0.042 0.000 0.230 264 S C 0.396 174.713 174.600 -0.471 0.000 1.014 264 S CA 0.484 58.506 58.200 -0.296 0.000 0.957 264 S CB -0.143 62.810 63.200 -0.411 0.000 0.784 264 S HN 0.687 nan 8.310 nan 0.000 0.499 265 H N -0.072 119.065 119.070 0.112 0.000 2.569 265 H HA 0.280 4.861 4.556 0.042 0.000 0.247 265 H C -2.363 173.032 175.328 0.111 0.000 1.346 265 H CA -1.998 54.111 56.048 0.100 0.000 1.502 265 H CB 0.846 30.670 29.762 0.103 0.000 1.512 265 H HN 0.087 nan 8.280 nan 0.000 0.502 266 P HA -0.148 nan 4.420 nan 0.000 0.218 266 P C 0.546 177.929 177.300 0.138 0.000 1.146 266 P CA 1.423 64.600 63.100 0.129 0.000 0.820 266 P CB 0.440 32.192 31.700 0.088 0.000 0.778 267 D N -1.119 119.364 120.400 0.139 0.000 2.643 267 D HA 0.310 4.975 4.640 0.042 0.000 0.244 267 D C 0.921 177.283 176.300 0.103 0.000 1.257 267 D CA 0.241 54.307 54.000 0.111 0.000 0.831 267 D CB 0.212 41.061 40.800 0.081 0.000 1.043 267 D HN 0.058 nan 8.370 nan 0.000 0.488 268 G N 1.709 110.600 108.800 0.152 0.000 2.781 268 G HA2 -0.282 3.703 3.960 0.042 0.000 0.683 268 G HA3 -0.282 3.703 3.960 0.042 0.000 0.683 268 G C 0.405 175.272 174.900 -0.056 0.000 1.390 268 G CA -0.116 45.052 45.100 0.113 0.000 0.850 268 G HN 0.233 nan 8.290 nan 0.000 0.557 269 K N -0.580 119.568 120.400 -0.420 0.000 2.244 269 K HA 0.265 4.610 4.320 0.042 0.000 0.200 269 K C 1.447 177.718 176.600 -0.549 0.000 1.052 269 K CA -0.003 55.812 56.287 -0.786 0.000 0.980 269 K CB -0.121 31.614 32.500 -1.276 0.000 0.838 269 K HN 0.532 nan 8.250 nan 0.000 0.481 270 L N 2.901 123.843 121.223 -0.468 0.000 2.483 270 L HA 0.096 4.461 4.340 0.042 0.000 0.275 270 L C -0.023 176.731 176.870 -0.193 0.000 1.220 270 L CA -0.308 54.361 54.840 -0.284 0.000 0.833 270 L CB 0.200 42.112 42.059 -0.245 0.000 1.102 270 L HN 0.087 nan 8.230 nan 0.000 0.490 271 R N 1.149 121.575 120.500 -0.125 0.000 2.368 271 R HA 0.199 4.564 4.340 0.042 0.000 0.302 271 R C 0.612 176.835 176.300 -0.128 0.000 1.002 271 R CA -0.641 55.432 56.100 -0.046 0.000 0.929 271 R CB 0.778 31.171 30.300 0.156 0.000 1.073 271 R HN 0.442 nan 8.270 nan 0.000 0.464 272 L N 2.993 124.135 121.223 -0.134 0.000 1.990 272 L HA -0.153 4.212 4.340 0.042 0.000 0.213 272 L C 1.286 178.044 176.870 -0.186 0.000 1.072 272 L CA 1.962 56.707 54.840 -0.158 0.000 0.755 272 L CB -0.416 41.579 42.059 -0.108 0.000 0.889 272 L HN 0.720 nan 8.230 nan 0.000 0.432 273 L N -2.398 118.656 121.223 -0.281 0.000 2.179 273 L HA -0.140 4.225 4.340 0.042 0.000 0.208 273 L C 2.110 178.781 176.870 -0.333 0.000 1.096 273 L CA 0.929 55.553 54.840 -0.361 0.000 0.779 273 L CB -0.590 41.119 42.059 -0.584 0.000 0.922 273 L HN 0.280 nan 8.230 nan 0.000 0.443 274 Y N -0.780 119.505 120.300 -0.024 0.000 2.509 274 Y HA 0.079 4.654 4.550 0.042 0.000 0.270 274 Y C 2.104 177.966 175.900 -0.064 0.000 1.103 274 Y CA 0.076 58.169 58.100 -0.011 0.000 1.278 274 Y CB 0.327 38.786 38.460 -0.002 0.000 1.087 274 Y HN 0.105 nan 8.280 nan 0.000 0.542 275 E N -1.602 118.587 120.200 -0.018 0.000 2.520 275 E HA 0.006 4.382 4.350 0.042 0.000 0.201 275 E C 1.796 178.178 176.600 -0.363 0.000 0.894 275 E CA 0.532 56.834 56.400 -0.163 0.000 1.161 275 E CB -0.208 29.383 29.700 -0.182 0.000 1.137 275 E HN 0.225 nan 8.360 nan 0.000 0.510 276 C N 1.721 120.717 119.300 -0.507 0.000 2.462 276 C HA -0.031 4.454 4.460 0.042 0.000 0.278 276 C C 2.400 177.235 174.990 -0.257 0.000 1.253 276 C CA 0.555 59.092 59.018 -0.801 0.000 1.713 276 C CB -0.976 26.356 27.740 -0.679 0.000 2.049 276 C HN 0.441 nan 8.230 nan 0.000 0.477 277 N N 1.111 119.746 118.700 -0.107 0.000 2.043 277 N HA -0.045 4.720 4.740 0.042 0.000 0.193 277 N C -1.501 174.054 175.510 0.075 0.000 1.037 277 N CA 1.226 54.291 53.050 0.026 0.000 0.851 277 N CB -1.916 36.603 38.487 0.053 0.000 1.027 277 N HN 0.449 nan 8.380 nan 0.000 0.422 281 F N 1.481 121.498 119.950 0.112 0.000 2.134 281 F HA -0.104 4.448 4.527 0.043 0.000 0.299 281 F C 1.861 177.718 175.800 0.094 0.000 1.097 281 F CA 1.720 59.760 58.000 0.067 0.000 1.264 281 F CB 0.023 39.023 39.000 -0.000 0.000 1.001 281 F HN 0.240 nan 8.300 nan 0.000 0.479 282 L N 0.128 121.444 121.223 0.155 0.000 2.005 282 L HA -0.193 4.172 4.340 0.042 0.000 0.207 282 L C 2.927 179.980 176.870 0.305 0.000 1.072 282 L CA 1.104 55.997 54.840 0.088 0.000 0.744 282 L CB -1.089 41.051 42.059 0.134 0.000 0.895 282 L HN 0.159 nan 8.230 nan 0.000 0.433 283 A N -0.276 122.872 122.820 0.547 0.000 1.940 283 A HA -0.259 4.086 4.320 0.042 0.000 0.219 283 A C 2.175 180.005 177.584 0.410 0.000 1.176 283 A CA 1.913 54.313 52.037 0.604 0.000 0.631 283 A CB -0.492 18.850 19.000 0.571 0.000 0.814 283 A HN 0.464 nan 8.150 nan 0.000 0.446 284 E N -0.847 119.532 120.200 0.298 0.000 2.106 284 E HA -0.152 4.223 4.350 0.042 0.000 0.192 284 E C 2.050 178.758 176.600 0.180 0.000 0.984 284 E CA 0.896 57.429 56.400 0.222 0.000 0.806 284 E CB -0.065 29.774 29.700 0.232 0.000 0.750 284 E HN 0.522 nan 8.360 nan 0.000 0.458 285 Q N -0.617 119.265 119.800 0.137 0.000 2.364 285 Q HA -0.031 4.334 4.340 0.042 0.000 0.207 285 Q C 1.396 177.409 176.000 0.022 0.000 0.970 285 Q CA 0.788 56.610 55.803 0.031 0.000 0.888 285 Q CB 0.296 28.950 28.738 -0.141 0.000 0.951 285 Q HN 0.173 nan 8.270 nan 0.000 0.469 286 A N -0.752 122.127 122.820 0.097 0.000 2.345 286 A HA 0.444 4.789 4.320 0.042 0.000 0.225 286 A C 1.311 179.043 177.584 0.247 0.000 1.243 286 A CA 0.652 52.740 52.037 0.085 0.000 0.875 286 A CB 0.119 19.079 19.000 -0.066 0.000 0.929 286 A HN 0.329 nan 8.150 nan 0.000 0.502 287 G N -1.695 107.234 108.800 0.214 0.000 2.141 287 G HA2 -0.039 3.946 3.960 0.042 0.000 0.242 287 G HA3 -0.039 3.946 3.960 0.042 0.000 0.242 287 G C 0.707 175.686 174.900 0.132 0.000 0.982 287 G CA 0.353 45.553 45.100 0.168 0.000 0.662 287 G HN 1.302 nan 8.290 nan 0.000 0.527 288 G N -0.843 108.051 108.800 0.157 0.000 2.583 288 G HA2 0.674 4.659 3.960 0.042 0.000 0.280 288 G HA3 0.674 4.659 3.960 0.042 0.000 0.280 288 G C -0.295 174.537 174.900 -0.113 0.000 1.376 288 G CA 0.026 44.970 45.100 -0.261 0.000 1.043 288 G HN 0.537 nan 8.290 nan 0.000 0.538 289 K N -1.460 118.825 120.400 -0.192 0.000 2.469 289 K HA 0.639 4.984 4.320 0.042 0.000 0.254 289 K C -1.539 175.027 176.600 -0.056 0.000 0.939 289 K CA -0.802 55.438 56.287 -0.078 0.000 0.812 289 K CB 2.171 34.612 32.500 -0.099 0.000 1.301 289 K HN 0.711 nan 8.250 nan 0.000 0.433 290 A N 1.891 124.721 122.820 0.017 0.000 2.402 290 A HA 0.582 4.927 4.320 0.042 0.000 0.291 290 A C -1.207 176.432 177.584 0.091 0.000 1.051 290 A CA -0.521 51.525 52.037 0.015 0.000 0.716 290 A CB 1.231 20.311 19.000 0.134 0.000 1.223 290 A HN 0.751 nan 8.150 nan 0.000 0.425 291 S N 0.618 116.376 115.700 0.097 0.000 2.685 291 S HA 0.641 5.136 4.470 0.042 0.000 0.282 291 S C -0.485 174.289 174.600 0.289 0.000 1.159 291 S CA 0.006 58.311 58.200 0.174 0.000 0.833 291 S CB 1.643 64.912 63.200 0.115 0.000 1.151 291 S HN 0.768 nan 8.310 nan 0.000 0.485 292 D N -0.995 119.572 120.400 0.279 0.000 2.370 292 D HA 0.373 5.038 4.640 0.042 0.000 0.230 292 D C 1.336 177.907 176.300 0.452 0.000 1.143 292 D CA 0.402 54.593 54.000 0.319 0.000 0.834 292 D CB -0.333 40.594 40.800 0.211 0.000 0.944 292 D HN 1.389 nan 8.370 nan 0.000 0.504 293 G N 0.144 109.217 108.800 0.455 0.000 2.232 293 G HA2 -0.326 3.659 3.960 0.042 0.000 0.226 293 G HA3 -0.326 3.659 3.960 0.042 0.000 0.226 293 G C 1.032 175.947 174.900 0.025 0.000 0.996 293 G CA 0.387 45.574 45.100 0.145 0.000 0.626 293 G HN 0.476 nan 8.290 nan 0.000 0.509 294 K N -0.184 120.264 120.400 0.081 0.000 2.735 294 K HA 0.248 4.593 4.320 0.042 0.000 0.197 294 K C 0.743 177.367 176.600 0.040 0.000 1.468 294 K CA 0.559 56.868 56.287 0.037 0.000 1.109 294 K CB 0.606 33.134 32.500 0.046 0.000 1.732 294 K HN 0.556 nan 8.250 nan 0.000 0.541 295 E N 1.679 121.919 120.200 0.066 0.000 2.281 295 E HA 0.315 4.690 4.350 0.042 0.000 0.262 295 E C -0.874 175.772 176.600 0.076 0.000 0.933 295 E CA -0.999 55.435 56.400 0.057 0.000 0.809 295 E CB 1.848 31.578 29.700 0.050 0.000 1.242 295 E HN -0.053 nan 8.360 nan 0.000 0.418 296 R N 1.966 122.503 120.500 0.062 0.000 2.404 296 R HA 0.020 4.385 4.340 0.042 0.000 0.315 296 R C 1.115 177.471 176.300 0.093 0.000 1.032 296 R CA -0.324 55.821 56.100 0.074 0.000 0.992 296 R CB 0.244 30.575 30.300 0.053 0.000 0.959 296 R HN 0.650 nan 8.270 nan 0.000 0.428 297 I N 5.127 125.780 120.570 0.138 0.000 2.145 297 I HA -0.360 3.835 4.170 0.042 0.000 0.244 297 I C 1.903 178.080 176.117 0.101 0.000 1.075 297 I CA 1.614 63.007 61.300 0.155 0.000 1.332 297 I CB -0.714 37.449 38.000 0.272 0.000 1.033 297 I HN 0.775 nan 8.210 nan 0.000 0.410 298 L N 0.105 121.382 121.223 0.090 0.000 2.353 298 L HA -0.182 4.183 4.340 0.042 0.000 0.220 298 L C 1.440 178.323 176.870 0.021 0.000 1.133 298 L CA 0.898 55.764 54.840 0.043 0.000 0.798 298 L CB -0.478 41.590 42.059 0.017 0.000 0.922 298 L HN 0.252 nan 8.230 nan 0.000 0.445 299 D N -0.337 120.081 120.400 0.030 0.000 2.379 299 D HA 0.204 4.869 4.640 0.042 0.000 0.208 299 D C 0.847 177.158 176.300 0.018 0.000 1.065 299 D CA 0.132 54.142 54.000 0.018 0.000 0.848 299 D CB 0.567 41.377 40.800 0.018 0.000 0.949 299 D HN 0.221 nan 8.370 nan 0.000 0.509 300 I N 2.166 122.752 120.570 0.026 0.000 2.618 300 I HA -0.057 4.139 4.170 0.042 0.000 0.284 300 I C 0.563 176.682 176.117 0.003 0.000 1.146 300 I CA -0.066 61.246 61.300 0.020 0.000 1.425 300 I CB 0.898 38.914 38.000 0.028 0.000 1.383 300 I HN -0.249 nan 8.210 nan 0.000 0.562 301 I N 8.706 129.275 120.570 -0.003 0.000 2.363 301 I HA 0.211 4.406 4.170 0.042 0.000 0.292 301 I C -1.983 174.119 176.117 -0.025 0.000 1.075 301 I CA -2.019 59.271 61.300 -0.016 0.000 1.333 301 I CB 0.120 38.111 38.000 -0.015 0.000 1.415 301 I HN 0.200 nan 8.210 nan 0.000 0.502 302 P HA 0.128 nan 4.420 nan 0.000 0.268 302 P C 0.323 177.592 177.300 -0.052 0.000 1.204 302 P CA 0.082 63.146 63.100 -0.060 0.000 0.768 302 P CB 0.960 32.600 31.700 -0.099 0.000 0.842 303 E N 0.200 120.375 120.200 -0.042 0.000 2.244 303 E HA 0.038 4.413 4.350 0.042 0.000 0.196 303 E C 0.328 176.908 176.600 -0.035 0.000 0.939 303 E CA 0.663 57.045 56.400 -0.030 0.000 0.884 303 E CB 0.307 29.999 29.700 -0.013 0.000 0.850 303 E HN 0.560 nan 8.360 nan 0.000 0.481 304 T N -2.693 111.835 114.554 -0.044 0.000 2.896 304 T HA 0.334 4.709 4.350 0.042 0.000 0.297 304 T C 0.773 175.410 174.700 -0.105 0.000 1.108 304 T CA -0.757 61.314 62.100 -0.047 0.000 1.004 304 T CB 1.447 70.313 68.868 -0.003 0.000 1.159 304 T HN -0.074 nan 8.240 nan 0.000 0.499 305 L N 0.324 121.452 121.223 -0.158 0.000 2.081 305 L HA -0.109 4.256 4.340 0.042 0.000 0.212 305 L C 1.563 178.187 176.870 -0.410 0.000 1.080 305 L CA 1.371 56.011 54.840 -0.332 0.000 0.754 305 L CB -0.317 41.476 42.059 -0.443 0.000 0.893 305 L HN 0.761 nan 8.230 nan 0.000 0.433 306 H N -1.199 117.893 119.070 0.036 0.000 2.488 306 H HA 0.158 4.739 4.556 0.041 0.000 0.294 306 H C 0.190 175.535 175.328 0.029 0.000 1.088 306 H CA -0.256 55.847 56.048 0.092 0.000 1.086 306 H CB 0.056 29.874 29.762 0.093 0.000 1.569 306 H HN 0.418 nan 8.280 nan 0.000 0.548 307 Q N 1.744 121.568 119.800 0.040 0.000 2.315 307 Q HA 0.057 4.422 4.340 0.042 0.000 0.289 307 Q C -0.151 175.853 176.000 0.006 0.000 1.044 307 Q CA 0.209 56.023 55.803 0.017 0.000 0.920 307 Q CB 0.772 29.496 28.738 -0.023 0.000 1.214 307 Q HN 0.386 nan 8.270 nan 0.000 0.392 308 R N 2.042 122.548 120.500 0.011 0.000 2.691 308 R HA 0.679 5.044 4.340 0.042 0.000 0.259 308 R C -0.757 175.535 176.300 -0.014 0.000 1.048 308 R CA -0.823 55.266 56.100 -0.018 0.000 1.086 308 R CB 1.299 31.589 30.300 -0.017 0.000 1.166 308 R HN 0.498 nan 8.270 nan 0.000 0.526 309 R N -0.652 119.830 120.500 -0.031 0.000 2.664 309 R HA 0.198 4.563 4.340 0.042 0.000 0.260 309 R C -1.416 174.901 176.300 0.029 0.000 1.062 309 R CA -0.267 55.840 56.100 0.012 0.000 0.902 309 R CB 1.816 32.123 30.300 0.011 0.000 1.258 309 R HN 0.687 nan 8.270 nan 0.000 0.465 310 S N 2.682 118.427 115.700 0.075 0.000 2.572 310 S HA 0.391 4.886 4.470 0.042 0.000 0.279 310 S C -0.783 173.845 174.600 0.047 0.000 1.341 310 S CA 0.130 58.351 58.200 0.035 0.000 1.043 310 S CB 0.179 63.441 63.200 0.104 0.000 0.887 310 S HN 0.392 nan 8.310 nan 0.000 0.516 311 F N 2.479 122.184 119.950 -0.407 0.000 2.585 311 F HA 0.542 5.094 4.527 0.041 0.000 0.319 311 F C -1.746 173.723 175.800 -0.551 0.000 1.165 311 F CA -1.065 56.774 58.000 -0.270 0.000 0.949 311 F CB 0.925 39.931 39.000 0.010 0.000 1.218 311 F HN 0.492 nan 8.300 nan 0.000 0.453 312 F N 6.361 126.204 119.950 -0.179 0.000 2.499 312 F HA 0.678 5.230 4.527 0.042 0.000 0.333 312 F C -0.836 174.722 175.800 -0.404 0.000 1.138 312 F CA -1.165 56.702 58.000 -0.220 0.000 0.945 312 F CB 1.953 40.859 39.000 -0.157 0.000 1.181 312 F HN 0.226 nan 8.300 nan 0.000 0.435 313 V N 2.925 122.709 119.914 -0.217 0.000 2.888 313 V HA 0.984 5.129 4.120 0.042 0.000 0.309 313 V C -0.426 175.615 176.094 -0.089 0.000 1.114 313 V CA 0.346 62.513 62.300 -0.222 0.000 0.940 313 V CB 1.581 33.170 31.823 -0.390 0.000 1.021 313 V HN 1.082 nan 8.190 nan 0.000 0.426 314 G N 4.643 113.302 108.800 -0.234 0.000 2.291 314 G HA2 0.004 3.989 3.960 0.042 0.000 0.249 314 G HA3 0.004 3.989 3.960 0.042 0.000 0.249 314 G C -0.897 173.437 174.900 -0.944 0.000 1.340 314 G CA -0.395 44.403 45.100 -0.504 0.000 1.017 314 G HN 0.976 nan 8.290 nan 0.000 0.470 315 N N 1.598 119.792 118.700 -0.842 0.000 2.356 315 N HA 0.228 4.993 4.740 0.042 0.000 0.252 315 N C 1.333 176.592 175.510 -0.419 0.000 1.241 315 N CA 0.846 53.524 53.050 -0.619 0.000 0.861 315 N CB 0.858 39.178 38.487 -0.277 0.000 1.075 315 N HN 0.664 nan 8.380 nan 0.000 0.461 316 D N 1.068 121.308 120.400 -0.265 0.000 2.123 316 D HA -0.212 4.453 4.640 0.042 0.000 0.196 316 D C 0.541 176.785 176.300 -0.093 0.000 0.992 316 D CA 1.496 55.407 54.000 -0.148 0.000 0.833 316 D CB -0.768 39.994 40.800 -0.063 0.000 0.954 316 D HN 0.834 nan 8.370 nan 0.000 0.455 320 E N 1.005 121.087 120.200 -0.196 0.000 2.150 320 E HA -0.204 4.171 4.350 0.042 0.000 0.193 320 E C 1.423 177.905 176.600 -0.196 0.000 0.985 320 E CA 1.636 57.942 56.400 -0.157 0.000 0.814 320 E CB 0.004 29.651 29.700 -0.087 0.000 0.752 320 E HN 0.606 nan 8.360 nan 0.000 0.466 321 D N 0.182 120.458 120.400 -0.207 0.000 2.097 321 D HA -0.121 4.544 4.640 0.042 0.000 0.197 321 D C 2.071 178.230 176.300 -0.234 0.000 0.984 321 D CA 0.726 54.609 54.000 -0.196 0.000 0.826 321 D CB -0.280 40.493 40.800 -0.046 0.000 0.973 321 D HN -0.000 nan 8.370 nan 0.000 0.460 322 V N 1.306 120.872 119.914 -0.580 0.000 2.287 322 V HA -0.257 3.888 4.120 0.042 0.000 0.248 322 V C 2.272 178.123 176.094 -0.405 0.000 1.053 322 V CA 1.799 63.678 62.300 -0.702 0.000 1.027 322 V CB -0.500 30.727 31.823 -0.994 0.000 0.646 322 V HN 0.227 nan 8.190 nan 0.000 0.447 323 E N -0.452 119.534 120.200 -0.356 0.000 2.118 323 E HA -0.258 4.117 4.350 0.042 0.000 0.195 323 E C 2.442 178.940 176.600 -0.171 0.000 0.992 323 E CA 1.216 57.473 56.400 -0.238 0.000 0.804 323 E CB -0.191 29.402 29.700 -0.178 0.000 0.741 323 E HN 0.450 nan 8.360 nan 0.000 0.458 324 R N 0.099 120.479 120.500 -0.200 0.000 2.075 324 R HA -0.111 4.255 4.340 0.042 0.000 0.232 324 R C 2.039 178.208 176.300 -0.218 0.000 1.126 324 R CA 1.132 57.086 56.100 -0.243 0.000 0.963 324 R CB -0.153 29.931 30.300 -0.360 0.000 0.858 324 R HN 0.127 nan 8.270 nan 0.000 0.435 325 F N 0.678 120.567 119.950 -0.102 0.000 2.171 325 F HA -0.133 4.419 4.527 0.042 0.000 0.300 325 F C 2.182 178.036 175.800 0.090 0.000 1.090 325 F CA 1.046 59.079 58.000 0.055 0.000 1.293 325 F CB -0.095 38.926 39.000 0.034 0.000 1.013 325 F HN 0.009 nan 8.300 nan 0.000 0.486 326 I N -0.563 120.084 120.570 0.129 0.000 2.394 326 I HA -0.270 3.925 4.170 0.042 0.000 0.251 326 I C 2.535 178.681 176.117 0.049 0.000 1.136 326 I CA 1.099 62.441 61.300 0.070 0.000 1.425 326 I CB -0.376 37.598 38.000 -0.043 0.000 1.079 326 I HN 0.058 nan 8.210 nan 0.000 0.425 327 R N 1.020 121.513 120.500 -0.013 0.000 2.062 327 R HA -0.156 4.209 4.340 0.042 0.000 0.231 327 R C 2.162 178.412 176.300 -0.083 0.000 1.136 327 R CA 1.537 57.605 56.100 -0.054 0.000 0.948 327 R CB -0.044 30.201 30.300 -0.093 0.000 0.845 327 R HN 0.311 nan 8.270 nan 0.000 0.430 328 E N -1.250 118.873 120.200 -0.128 0.000 2.208 328 E HA -0.112 4.263 4.350 0.042 0.000 0.193 328 E C -0.232 176.071 176.600 -0.494 0.000 0.988 328 E CA 0.665 56.872 56.400 -0.323 0.000 0.828 328 E CB 0.258 29.705 29.700 -0.422 0.000 0.763 328 E HN 0.230 nan 8.360 nan 0.000 0.478 329 F N 0.999 120.967 119.950 0.030 0.000 2.523 329 F HA 0.246 4.798 4.527 0.042 0.000 0.322 329 F C -2.264 173.554 175.800 0.030 0.000 1.361 329 F CA -2.370 55.656 58.000 0.044 0.000 1.151 329 F CB 1.036 40.084 39.000 0.081 0.000 1.391 329 F HN -0.190 nan 8.300 nan 0.000 0.566 330 P HA -0.032 nan 4.420 nan 0.000 0.267 330 P C -0.445 176.916 177.300 0.102 0.000 1.205 330 P CA 0.064 63.217 63.100 0.088 0.000 0.765 330 P CB 1.159 32.882 31.700 0.039 0.000 0.828 331 D N 2.289 122.745 120.400 0.093 0.000 2.346 331 D HA 0.316 4.981 4.640 0.042 0.000 0.260 331 D C 0.628 176.966 176.300 0.063 0.000 1.252 331 D CA 0.035 54.084 54.000 0.082 0.000 0.895 331 D CB 0.375 41.222 40.800 0.077 0.000 1.097 331 D HN 0.372 nan 8.370 nan 0.000 0.489 332 A N 0.000 122.855 122.820 0.058 0.000 2.254 332 A HA 0.000 4.345 4.320 0.042 0.000 0.244 332 A CA 0.000 52.063 52.037 0.044 0.000 0.836 332 A CB 0.000 19.024 19.000 0.041 0.000 0.831 332 A HN 0.000 nan 8.150 nan 0.000 0.486