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 2gq1_1_A DATA FIRST_RESID 2 DATA SEQUENCE KTLGEFIVEK QHEFSHATGE LTALLSAIKL GAKIIHRDIN XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXKLDLFANE 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 0.000 176.710 176.600 0.183 0.000 0.988 2 K CA 0.000 56.367 56.287 0.133 0.000 0.838 2 K CB 0.000 32.601 32.500 0.168 0.000 1.064 3 T N 0.818 115.474 114.554 0.170 0.000 2.816 3 T HA 0.172 4.540 4.350 0.029 0.000 0.282 3 T C 1.244 176.071 174.700 0.212 0.000 0.993 3 T CA -0.748 61.462 62.100 0.183 0.000 0.994 3 T CB 0.908 69.844 68.868 0.114 0.000 1.025 3 T HN 0.506 nan 8.240 nan 0.000 0.529 4 L N 1.966 123.239 121.223 0.084 0.000 2.012 4 L HA 0.154 4.511 4.340 0.029 0.000 0.210 4 L C 2.566 179.382 176.870 -0.091 0.000 1.073 4 L CA 2.593 57.261 54.840 -0.288 0.000 0.748 4 L CB -1.534 40.149 42.059 -0.626 0.000 0.891 4 L HN 0.967 nan 8.230 nan 0.000 0.431 5 G N -1.143 107.627 108.800 -0.050 0.000 2.440 5 G HA2 -0.258 3.719 3.960 0.029 0.000 0.218 5 G HA3 -0.258 3.719 3.960 0.029 0.000 0.218 5 G C 1.426 176.339 174.900 0.021 0.000 1.154 5 G CA 0.865 45.943 45.100 -0.036 0.000 0.767 5 G HN 0.580 nan 8.290 nan 0.000 0.552 6 E N -0.526 119.718 120.200 0.073 0.000 2.106 6 E HA -0.056 4.311 4.350 0.029 0.000 0.192 6 E C 2.070 178.740 176.600 0.117 0.000 0.984 6 E CA 0.542 56.991 56.400 0.082 0.000 0.806 6 E CB -0.207 29.550 29.700 0.096 0.000 0.750 6 E HN 0.466 nan 8.360 nan 0.000 0.458 7 F N 1.699 121.680 119.950 0.052 0.000 2.134 7 F HA -0.174 4.371 4.527 0.030 0.000 0.299 7 F C 1.982 177.804 175.800 0.036 0.000 1.097 7 F CA 1.277 59.327 58.000 0.083 0.000 1.264 7 F CB -0.078 39.070 39.000 0.247 0.000 1.001 7 F HN -0.106 nan 8.300 nan 0.000 0.479 8 I N -0.525 120.108 120.570 0.105 0.000 2.163 8 I HA -0.326 3.861 4.170 0.029 0.000 0.243 8 I C 2.245 178.305 176.117 -0.094 0.000 1.085 8 I CA 1.407 62.699 61.300 -0.014 0.000 1.347 8 I CB -0.728 37.246 38.000 -0.042 0.000 1.044 8 I HN -0.023 nan 8.210 nan 0.000 0.408 9 V N 0.630 120.504 119.914 -0.066 0.000 2.490 9 V HA -0.292 3.846 4.120 0.029 0.000 0.250 9 V C 2.449 178.480 176.094 -0.105 0.000 1.061 9 V CA 2.039 64.298 62.300 -0.068 0.000 1.064 9 V CB -0.721 31.078 31.823 -0.039 0.000 0.670 9 V HN 0.499 nan 8.190 nan 0.000 0.461 10 E N 0.408 120.520 120.200 -0.147 0.000 2.072 10 E HA -0.179 4.189 4.350 0.029 0.000 0.191 10 E C 0.919 177.383 176.600 -0.225 0.000 0.985 10 E CA 0.778 57.071 56.400 -0.178 0.000 0.801 10 E CB 0.143 29.719 29.700 -0.207 0.000 0.750 10 E HN 0.361 nan 8.360 nan 0.000 0.452 11 K N 1.517 121.719 120.400 -0.330 0.000 3.165 11 K HA 0.089 4.427 4.320 0.029 0.000 0.259 11 K C 0.293 176.824 176.600 -0.114 0.000 1.282 11 K CA 0.113 56.256 56.287 -0.240 0.000 1.259 11 K CB 0.434 32.700 32.500 -0.390 0.000 1.546 11 K HN 0.292 nan 8.250 nan 0.000 0.384 12 Q N -0.202 119.504 119.800 -0.156 0.000 2.557 12 Q HA -0.087 4.270 4.340 0.029 0.000 0.217 12 Q C 0.783 176.773 176.000 -0.017 0.000 0.978 12 Q CA 0.704 56.445 55.803 -0.103 0.000 0.950 12 Q CB 0.083 28.733 28.738 -0.147 0.000 0.991 12 Q HN 0.440 nan 8.270 nan 0.000 0.533 13 H N -0.026 119.129 119.070 0.142 0.000 2.520 13 H HA 0.132 4.705 4.556 0.029 0.000 0.279 13 H C 0.381 175.665 175.328 -0.073 0.000 0.990 13 H CA 0.336 56.474 56.048 0.149 0.000 1.288 13 H CB 0.497 30.334 29.762 0.125 0.000 1.446 13 H HN 0.336 nan 8.280 nan 0.000 0.538 14 E N 0.211 120.495 120.200 0.140 0.000 2.376 14 E HA 0.008 4.376 4.350 0.029 0.000 0.254 14 E C -0.301 176.431 176.600 0.220 0.000 1.213 14 E CA -0.580 55.914 56.400 0.156 0.000 0.945 14 E CB 0.782 30.616 29.700 0.223 0.000 1.057 14 E HN 0.003 nan 8.360 nan 0.000 0.479 15 F N 1.496 121.476 119.950 0.050 0.000 3.067 15 F HA -0.317 4.229 4.527 0.032 0.000 0.279 15 F C 0.719 176.541 175.800 0.036 0.000 0.945 15 F CA 1.168 59.203 58.000 0.059 0.000 0.948 15 F CB -1.740 37.295 39.000 0.059 0.000 0.898 15 F HN 0.470 nan 8.300 nan 0.000 0.746 16 S N 0.747 116.399 115.700 -0.080 0.000 3.581 16 S HA -0.298 4.189 4.470 0.029 0.000 0.354 16 S C 0.676 175.264 174.600 -0.020 0.000 1.059 16 S CA 1.494 59.612 58.200 -0.137 0.000 1.060 16 S CB -1.492 61.627 63.200 -0.134 0.000 0.908 16 S HN 1.210 nan 8.310 nan 0.000 0.475 17 H N -3.419 115.720 119.070 0.115 0.000 3.179 17 H HA -0.252 4.322 4.556 0.029 0.000 0.250 17 H C 0.591 175.984 175.328 0.107 0.000 1.142 17 H CA 1.406 57.512 56.048 0.096 0.000 1.165 17 H CB -2.003 27.801 29.762 0.070 0.000 1.253 17 H HN 1.033 nan 8.280 nan 0.000 0.325 18 A N 1.309 124.277 122.820 0.246 0.000 3.056 18 A HA 0.334 4.672 4.320 0.029 0.000 0.274 18 A C 1.579 179.359 177.584 0.326 0.000 1.661 18 A CA 0.426 52.632 52.037 0.282 0.000 1.363 18 A CB -0.223 18.955 19.000 0.297 0.000 1.139 18 A HN 0.320 nan 8.150 nan 0.000 0.598 19 T N 0.682 115.348 114.554 0.185 0.000 2.737 19 T HA -0.105 4.262 4.350 0.029 0.000 0.265 19 T C 2.180 176.912 174.700 0.054 0.000 1.038 19 T CA 1.836 63.994 62.100 0.096 0.000 1.144 19 T CB -0.232 68.661 68.868 0.041 0.000 0.866 19 T HN 0.670 nan 8.240 nan 0.000 0.434 20 G N 1.243 110.082 108.800 0.066 0.000 2.442 20 G HA2 -0.212 3.765 3.960 0.029 0.000 0.219 20 G HA3 -0.212 3.765 3.960 0.029 0.000 0.219 20 G C 1.467 176.396 174.900 0.048 0.000 1.141 20 G CA 0.756 45.881 45.100 0.041 0.000 0.763 20 G HN 0.526 nan 8.290 nan 0.000 0.554 21 E N -0.495 119.782 120.200 0.128 0.000 2.072 21 E HA -0.033 4.334 4.350 0.029 0.000 0.190 21 E C 2.359 178.943 176.600 -0.027 0.000 0.982 21 E CA 0.492 56.990 56.400 0.165 0.000 0.803 21 E CB -0.140 29.811 29.700 0.419 0.000 0.755 21 E HN 0.332 nan 8.360 nan 0.000 0.453 22 L N 0.982 122.122 121.223 -0.139 0.000 2.093 22 L HA -0.137 4.220 4.340 0.029 0.000 0.208 22 L C 2.182 178.822 176.870 -0.384 0.000 1.085 22 L CA 1.807 56.314 54.840 -0.556 0.000 0.755 22 L CB -0.615 41.071 42.059 -0.621 0.000 0.904 22 L HN 0.026 nan 8.230 nan 0.000 0.435 23 T N -0.188 114.233 114.554 -0.221 0.000 2.720 23 T HA -0.188 4.179 4.350 0.029 0.000 0.268 23 T C 1.892 176.477 174.700 -0.192 0.000 1.037 23 T CA 1.437 63.422 62.100 -0.191 0.000 1.144 23 T CB -0.477 68.326 68.868 -0.108 0.000 0.864 23 T HN 0.542 nan 8.240 nan 0.000 0.444 24 A N 1.054 123.788 122.820 -0.143 0.000 1.877 24 A HA 0.018 4.355 4.320 0.029 0.000 0.216 24 A C 2.314 179.790 177.584 -0.179 0.000 1.186 24 A CA 1.204 53.169 52.037 -0.119 0.000 0.620 24 A CB -0.852 18.121 19.000 -0.045 0.000 0.822 24 A HN 0.464 nan 8.150 nan 0.000 0.443 25 L N -0.691 120.389 121.223 -0.239 0.000 1.989 25 L HA -0.189 4.168 4.340 0.029 0.000 0.211 25 L C 2.539 179.168 176.870 -0.401 0.000 1.071 25 L CA 1.312 55.967 54.840 -0.308 0.000 0.749 25 L CB -0.538 41.278 42.059 -0.404 0.000 0.890 25 L HN 0.359 nan 8.230 nan 0.000 0.431 26 L N -1.252 119.690 121.223 -0.468 0.000 2.275 26 L HA -0.133 4.224 4.340 0.029 0.000 0.215 26 L C 2.607 179.220 176.870 -0.427 0.000 1.119 26 L CA 0.532 55.047 54.840 -0.542 0.000 0.790 26 L CB -0.335 41.346 42.059 -0.631 0.000 0.919 26 L HN 0.196 nan 8.230 nan 0.000 0.443 27 S N -0.047 115.466 115.700 -0.311 0.000 2.383 27 S HA -0.107 4.381 4.470 0.029 0.000 0.227 27 S C 2.203 176.678 174.600 -0.208 0.000 1.026 27 S CA 1.117 59.183 58.200 -0.224 0.000 0.981 27 S CB -0.084 63.022 63.200 -0.157 0.000 0.818 27 S HN 0.504 nan 8.310 nan 0.000 0.472 28 A N 1.766 124.452 122.820 -0.223 0.000 1.898 28 A HA -0.021 4.316 4.320 0.029 0.000 0.216 28 A C 1.964 179.407 177.584 -0.236 0.000 1.181 28 A CA 1.012 52.932 52.037 -0.195 0.000 0.620 28 A CB -0.517 18.377 19.000 -0.176 0.000 0.819 28 A HN 0.400 nan 8.150 nan 0.000 0.442 29 I N 0.999 121.356 120.570 -0.354 0.000 2.202 29 I HA -0.259 3.928 4.170 0.029 0.000 0.242 29 I C 2.509 178.428 176.117 -0.330 0.000 1.091 29 I CA 2.132 63.177 61.300 -0.425 0.000 1.368 29 I CB -1.237 36.306 38.000 -0.762 0.000 1.058 29 I HN 0.602 nan 8.210 nan 0.000 0.410 30 K N 1.164 121.347 120.400 -0.362 0.000 2.097 30 K HA -0.202 4.135 4.320 0.029 0.000 0.206 30 K C 2.213 178.763 176.600 -0.083 0.000 1.049 30 K CA 1.277 57.385 56.287 -0.299 0.000 0.933 30 K CB -0.792 31.522 32.500 -0.311 0.000 0.717 30 K HN 0.150 nan 8.250 nan 0.000 0.442 31 L N 2.020 123.184 121.223 -0.099 0.000 2.017 31 L HA 0.003 4.361 4.340 0.029 0.000 0.208 31 L C 2.431 179.271 176.870 -0.049 0.000 1.073 31 L CA 2.360 57.167 54.840 -0.056 0.000 0.745 31 L CB -1.107 40.909 42.059 -0.073 0.000 0.894 31 L HN 0.352 nan 8.230 nan 0.000 0.432 32 G N -1.085 107.668 108.800 -0.079 0.000 2.440 32 G HA2 -0.262 3.715 3.960 0.029 0.000 0.218 32 G HA3 -0.262 3.715 3.960 0.029 0.000 0.218 32 G C 1.602 176.512 174.900 0.017 0.000 1.154 32 G CA 0.919 45.981 45.100 -0.063 0.000 0.767 32 G HN 0.677 nan 8.290 nan 0.000 0.552 33 A N 0.822 123.672 122.820 0.050 0.000 1.902 33 A HA -0.020 4.318 4.320 0.029 0.000 0.217 33 A C 2.312 180.014 177.584 0.196 0.000 1.181 33 A CA 1.989 54.152 52.037 0.210 0.000 0.623 33 A CB -0.360 18.727 19.000 0.146 0.000 0.818 33 A HN 0.385 nan 8.150 nan 0.000 0.443 34 K N -0.481 119.942 120.400 0.039 0.000 2.057 34 K HA -0.054 4.284 4.320 0.029 0.000 0.207 34 K C 1.818 178.458 176.600 0.065 0.000 1.049 34 K CA 1.515 57.754 56.287 -0.081 0.000 0.931 34 K CB -0.365 32.069 32.500 -0.111 0.000 0.714 34 K HN 0.547 nan 8.250 nan 0.000 0.440 35 I N 0.984 121.594 120.570 0.065 0.000 2.179 35 I HA -0.282 3.905 4.170 0.029 0.000 0.242 35 I C 2.260 178.477 176.117 0.166 0.000 1.088 35 I CA 1.307 62.668 61.300 0.101 0.000 1.357 35 I CB -0.282 37.735 38.000 0.028 0.000 1.051 35 I HN 0.114 nan 8.210 nan 0.000 0.409 36 I N 0.103 120.745 120.570 0.120 0.000 2.226 36 I HA -0.333 3.854 4.170 0.029 0.000 0.245 36 I C 2.685 178.772 176.117 -0.051 0.000 1.100 36 I CA 1.532 62.864 61.300 0.053 0.000 1.374 36 I CB -0.629 37.311 38.000 -0.101 0.000 1.057 36 I HN 0.312 nan 8.210 nan 0.000 0.413 37 H N 1.231 120.294 119.070 -0.011 0.000 2.319 37 H HA -0.241 4.314 4.556 -0.001 0.000 0.299 37 H C 2.289 177.635 175.328 0.030 0.000 1.092 37 H CA 2.018 58.097 56.048 0.052 0.000 1.302 37 H CB -0.018 29.810 29.762 0.110 0.000 1.373 37 H HN -0.024 nan 8.280 nan 0.000 0.497 38 R N 0.545 121.043 120.500 -0.004 0.000 2.092 38 R HA -0.081 4.277 4.340 0.029 0.000 0.231 38 R C 1.848 178.092 176.300 -0.093 0.000 1.119 38 R CA 1.770 57.839 56.100 -0.052 0.000 0.970 38 R CB -0.849 29.496 30.300 0.075 0.000 0.864 38 R HN 0.523 nan 8.270 nan 0.000 0.440 39 D N -0.641 119.726 120.400 -0.055 0.000 2.219 39 D HA -0.065 4.593 4.640 0.029 0.000 0.205 39 D C 1.577 177.776 176.300 -0.169 0.000 0.970 39 D CA 1.035 54.957 54.000 -0.129 0.000 0.851 39 D CB 0.091 40.823 40.800 -0.113 0.000 0.943 39 D HN 0.370 nan 8.370 nan 0.000 0.488 40 I N -0.200 120.264 120.570 -0.177 0.000 2.716 40 I HA -0.020 4.167 4.170 0.029 0.000 0.259 40 I C 0.984 177.006 176.117 -0.158 0.000 1.172 40 I CA 0.142 61.337 61.300 -0.174 0.000 1.478 40 I CB -0.094 37.786 38.000 -0.200 0.000 1.104 40 I HN -0.012 nan 8.210 nan 0.000 0.439 65 L N 1.657 122.892 121.223 0.019 0.000 2.191 65 L HA -0.120 4.237 4.340 0.029 0.000 0.212 65 L C 1.571 178.507 176.870 0.109 0.000 1.103 65 L CA 1.524 56.402 54.840 0.063 0.000 0.769 65 L CB -0.783 41.277 42.059 0.003 0.000 0.908 65 L HN 0.488 nan 8.230 nan 0.000 0.438 66 D N 0.541 120.975 120.400 0.057 0.000 2.092 66 D HA -0.172 4.485 4.640 0.029 0.000 0.193 66 D C 2.389 178.716 176.300 0.044 0.000 0.994 66 D CA 1.296 55.319 54.000 0.038 0.000 0.828 66 D CB -0.277 40.533 40.800 0.016 0.000 0.963 66 D HN 0.248 nan 8.370 nan 0.000 0.450 67 L N -0.333 120.924 121.223 0.057 0.000 2.046 67 L HA -0.149 4.208 4.340 0.029 0.000 0.208 67 L C 2.399 179.315 176.870 0.077 0.000 1.077 67 L CA 0.755 55.626 54.840 0.052 0.000 0.747 67 L CB -0.505 41.587 42.059 0.055 0.000 0.896 67 L HN -0.026 nan 8.230 nan 0.000 0.432 68 F N 1.209 121.143 119.950 -0.026 0.000 2.046 68 F HA -0.277 4.264 4.527 0.024 0.000 0.297 68 F C 2.519 178.303 175.800 -0.027 0.000 1.123 68 F CA 1.462 59.444 58.000 -0.028 0.000 1.199 68 F CB -0.476 38.501 39.000 -0.039 0.000 0.972 68 F HN -0.004 nan 8.300 nan 0.000 0.474 69 A N 0.333 123.143 122.820 -0.016 0.000 1.908 69 A HA -0.292 4.046 4.320 0.029 0.000 0.218 69 A C 2.297 179.805 177.584 -0.126 0.000 1.181 69 A CA 1.957 53.926 52.037 -0.112 0.000 0.627 69 A CB -1.379 17.625 19.000 0.006 0.000 0.818 69 A HN 0.662 nan 8.150 nan 0.000 0.445 70 N N -0.637 118.021 118.700 -0.069 0.000 2.084 70 N HA -0.188 4.570 4.740 0.029 0.000 0.190 70 N C 1.567 177.033 175.510 -0.074 0.000 1.030 70 N CA 1.594 54.612 53.050 -0.054 0.000 0.849 70 N CB -0.173 38.293 38.487 -0.035 0.000 1.012 70 N HN 0.433 nan 8.380 nan 0.000 0.423 71 E N 0.979 121.115 120.200 -0.106 0.000 2.051 71 E HA -0.129 4.238 4.350 0.029 0.000 0.192 71 E C 1.967 178.464 176.600 -0.170 0.000 0.991 71 E CA 0.868 57.202 56.400 -0.111 0.000 0.799 71 E CB -0.154 29.486 29.700 -0.101 0.000 0.748 71 E HN 0.324 nan 8.360 nan 0.000 0.449 72 K N 0.721 120.932 120.400 -0.315 0.000 2.057 72 K HA -0.042 4.295 4.320 0.029 0.000 0.207 72 K C 2.438 178.928 176.600 -0.184 0.000 1.049 72 K CA 0.587 56.684 56.287 -0.316 0.000 0.931 72 K CB -0.618 31.568 32.500 -0.523 0.000 0.714 72 K HN 0.175 nan 8.250 nan 0.000 0.440 73 L N 0.932 122.070 121.223 -0.142 0.000 2.056 73 L HA -0.142 4.216 4.340 0.029 0.000 0.207 73 L C 2.681 179.532 176.870 -0.031 0.000 1.078 73 L CA 1.225 56.017 54.840 -0.079 0.000 0.749 73 L CB -0.344 41.690 42.059 -0.042 0.000 0.901 73 L HN 0.188 nan 8.230 nan 0.000 0.433 74 K N 0.359 120.762 120.400 0.005 0.000 2.026 74 K HA -0.197 4.141 4.320 0.029 0.000 0.208 74 K C 2.117 178.718 176.600 0.001 0.000 1.048 74 K CA 1.432 57.788 56.287 0.116 0.000 0.929 74 K CB -0.107 32.476 32.500 0.139 0.000 0.713 74 K HN 0.258 nan 8.250 nan 0.000 0.439 75 A N 0.927 123.700 122.820 -0.079 0.000 1.902 75 A HA -0.072 4.266 4.320 0.029 0.000 0.217 75 A C 2.322 179.802 177.584 -0.173 0.000 1.181 75 A CA 1.774 53.722 52.037 -0.148 0.000 0.623 75 A CB -0.802 18.125 19.000 -0.120 0.000 0.818 75 A HN 0.494 nan 8.150 nan 0.000 0.443 76 A N -0.222 122.518 122.820 -0.134 0.000 1.902 76 A HA -0.043 4.294 4.320 0.029 0.000 0.217 76 A C 2.171 179.674 177.584 -0.136 0.000 1.181 76 A CA 1.515 53.474 52.037 -0.129 0.000 0.623 76 A CB -0.599 18.329 19.000 -0.120 0.000 0.818 76 A HN 0.467 nan 8.150 nan 0.000 0.443 77 L N -0.718 120.440 121.223 -0.108 0.000 2.056 77 L HA -0.170 4.187 4.340 0.029 0.000 0.207 77 L C 2.630 179.395 176.870 -0.176 0.000 1.078 77 L CA 1.851 56.656 54.840 -0.059 0.000 0.749 77 L CB -0.368 41.760 42.059 0.116 0.000 0.901 77 L HN 0.469 nan 8.230 nan 0.000 0.433 78 K N 0.567 120.656 120.400 -0.518 0.000 2.097 78 K HA -0.152 4.185 4.320 0.029 0.000 0.205 78 K C 2.010 178.381 176.600 -0.381 0.000 1.050 78 K CA 1.225 56.986 56.287 -0.877 0.000 0.938 78 K CB -0.044 31.651 32.500 -1.342 0.000 0.718 78 K HN 0.263 nan 8.250 nan 0.000 0.442 79 A N 1.040 123.705 122.820 -0.259 0.000 2.121 79 A HA -0.041 4.297 4.320 0.029 0.000 0.218 79 A C 1.638 179.165 177.584 -0.094 0.000 1.154 79 A CA 0.691 52.638 52.037 -0.151 0.000 0.679 79 A CB -0.171 18.754 19.000 -0.125 0.000 0.795 79 A HN 0.185 nan 8.150 nan 0.000 0.458 80 R N -0.450 119.998 120.500 -0.087 0.000 2.310 80 R HA 0.009 4.367 4.340 0.029 0.000 0.202 80 R C -0.152 176.155 176.300 0.012 0.000 0.933 80 R CA 0.611 56.687 56.100 -0.040 0.000 1.054 80 R CB -0.904 29.368 30.300 -0.047 0.000 0.985 80 R HN 0.560 nan 8.270 nan 0.000 0.489 81 D N 0.480 120.890 120.400 0.017 0.000 2.802 81 D HA -0.215 4.442 4.640 0.029 0.000 0.229 81 D C 0.336 176.739 176.300 0.172 0.000 1.203 81 D CA 0.670 54.733 54.000 0.104 0.000 0.712 81 D CB -1.008 39.873 40.800 0.136 0.000 0.973 81 D HN 0.481 nan 8.370 nan 0.000 0.407 82 I N -0.726 119.932 120.570 0.146 0.000 5.008 82 I HA 0.129 4.317 4.170 0.029 0.000 0.374 82 I C -0.802 175.465 176.117 0.249 0.000 1.184 82 I CA -0.121 61.306 61.300 0.211 0.000 1.455 82 I CB 0.751 38.867 38.000 0.193 0.000 1.902 82 I HN -0.016 nan 8.210 nan 0.000 0.629 83 V N 2.194 122.234 119.914 0.210 0.000 2.448 83 V HA 0.520 4.658 4.120 0.029 0.000 0.295 83 V C 1.144 177.399 176.094 0.268 0.000 1.025 83 V CA 0.208 62.668 62.300 0.268 0.000 0.859 83 V CB 1.385 33.403 31.823 0.324 0.000 0.988 83 V HN 0.223 nan 8.190 nan 0.000 0.431 84 A N 3.632 126.541 122.820 0.147 0.000 1.970 84 A HA 0.578 4.916 4.320 0.029 0.000 0.216 84 A C 1.072 178.678 177.584 0.036 0.000 1.170 84 A CA 1.227 53.309 52.037 0.074 0.000 0.645 84 A CB -0.126 18.873 19.000 -0.002 0.000 0.816 84 A HN 1.295 nan 8.150 nan 0.000 0.447 85 G N -1.672 107.107 108.800 -0.035 0.000 2.451 85 G HA2 0.526 4.504 3.960 0.029 0.000 0.292 85 G HA3 0.526 4.504 3.960 0.029 0.000 0.292 85 G C -1.293 173.566 174.900 -0.068 0.000 1.427 85 G CA -0.062 44.817 45.100 -0.369 0.000 0.792 85 G HN 0.925 nan 8.290 nan 0.000 0.498 86 I N -2.583 117.853 120.570 -0.223 0.000 3.074 86 I HA 0.993 5.180 4.170 0.029 0.000 0.310 86 I C -0.219 175.805 176.117 -0.155 0.000 1.153 86 I CA -1.713 59.628 61.300 0.068 0.000 0.993 86 I CB 2.072 40.095 38.000 0.038 0.000 1.237 86 I HN 1.263 nan 8.210 nan 0.000 0.443 87 A N 2.071 124.889 122.820 -0.002 0.000 2.374 87 A HA 0.887 5.224 4.320 0.029 0.000 0.305 87 A C -0.767 176.888 177.584 0.118 0.000 1.053 87 A CA -0.428 51.541 52.037 -0.113 0.000 0.726 87 A CB 1.380 20.293 19.000 -0.146 0.000 1.229 87 A HN 0.973 nan 8.150 nan 0.000 0.431 88 S N 0.239 115.874 115.700 -0.108 0.000 2.570 88 S HA 0.444 4.932 4.470 0.029 0.000 0.286 88 S C 0.663 174.802 174.600 -0.768 0.000 1.099 88 S CA -0.142 57.850 58.200 -0.348 0.000 0.913 88 S CB 1.799 64.899 63.200 -0.166 0.000 1.085 88 S HN 0.838 nan 8.310 nan 0.000 0.480 89 E N 1.762 121.338 120.200 -1.040 0.000 2.265 89 E HA -0.074 4.293 4.350 0.029 0.000 0.196 89 E C 0.676 177.102 176.600 -0.288 0.000 0.996 89 E CA 1.550 57.454 56.400 -0.826 0.000 0.832 89 E CB 0.060 29.438 29.700 -0.537 0.000 0.756 89 E HN 0.594 nan 8.360 nan 0.000 0.491 90 E N 0.741 120.810 120.200 -0.217 0.000 2.403 90 E HA 0.134 4.502 4.350 0.029 0.000 0.188 90 E C -0.488 176.079 176.600 -0.055 0.000 1.056 90 E CA 0.170 56.514 56.400 -0.093 0.000 0.892 90 E CB 0.199 29.856 29.700 -0.072 0.000 1.049 90 E HN 0.402 nan 8.360 nan 0.000 0.465 91 E N 0.199 120.372 120.200 -0.046 0.000 2.304 91 E HA 0.152 4.520 4.350 0.029 0.000 0.277 91 E C -0.316 176.333 176.600 0.082 0.000 0.898 91 E CA -0.403 55.991 56.400 -0.010 0.000 0.764 91 E CB 1.638 31.310 29.700 -0.047 0.000 1.216 91 E HN -0.164 nan 8.360 nan 0.000 0.419 92 D N 1.063 121.496 120.400 0.055 0.000 2.178 92 D HA -0.075 4.583 4.640 0.029 0.000 0.202 92 D C 0.101 176.464 176.300 0.106 0.000 0.974 92 D CA 1.422 55.465 54.000 0.072 0.000 0.841 92 D CB 0.570 41.341 40.800 -0.048 0.000 0.953 92 D HN 0.326 nan 8.370 nan 0.000 0.478 93 E N 0.442 120.650 120.200 0.014 0.000 2.235 93 E HA 0.333 4.701 4.350 0.029 0.000 0.265 93 E C 0.442 176.970 176.600 -0.120 0.000 0.940 93 E CA -0.800 55.575 56.400 -0.041 0.000 0.819 93 E CB 2.411 32.083 29.700 -0.048 0.000 1.206 93 E HN 0.117 nan 8.360 nan 0.000 0.409 94 I N -1.992 118.446 120.570 -0.219 0.000 3.004 94 I HA 0.247 4.434 4.170 0.029 0.000 0.287 94 I C -0.154 175.795 176.117 -0.279 0.000 1.144 94 I CA -0.713 60.346 61.300 -0.401 0.000 1.353 94 I CB 0.527 38.118 38.000 -0.682 0.000 1.417 94 I HN -0.043 nan 8.210 nan 0.000 0.602 95 V N 5.328 125.048 119.914 -0.325 0.000 2.357 95 V HA 0.269 4.406 4.120 0.029 0.000 0.284 95 V C 0.083 175.958 176.094 -0.363 0.000 1.018 95 V CA -0.619 61.519 62.300 -0.269 0.000 0.841 95 V CB 1.287 32.964 31.823 -0.244 0.000 0.991 95 V HN 0.564 nan 8.190 nan 0.000 0.437 96 V N 5.811 125.606 119.914 -0.198 0.000 2.364 96 V HA 0.372 4.510 4.120 0.029 0.000 0.272 96 V C -0.159 175.915 176.094 -0.033 0.000 1.036 96 V CA -0.445 61.774 62.300 -0.135 0.000 0.880 96 V CB 0.740 32.543 31.823 -0.034 0.000 0.991 96 V HN 0.599 nan 8.190 nan 0.000 0.460 97 F N 3.099 123.065 119.950 0.026 0.000 2.471 97 F HA 0.222 4.767 4.527 0.029 0.000 0.365 97 F C 0.946 176.746 175.800 -0.001 0.000 1.095 97 F CA -0.760 57.245 58.000 0.009 0.000 1.174 97 F CB 0.144 39.146 39.000 0.004 0.000 1.105 97 F HN 0.566 nan 8.300 nan 0.000 0.535 98 E N 1.980 122.304 120.200 0.206 0.000 2.366 98 E HA 0.344 4.712 4.350 0.029 0.000 0.266 98 E C 1.095 177.752 176.600 0.095 0.000 1.015 98 E CA 0.726 57.194 56.400 0.112 0.000 0.906 98 E CB 0.270 30.019 29.700 0.082 0.000 0.979 98 E HN 0.915 nan 8.360 nan 0.000 0.443 99 G N 3.242 112.092 108.800 0.082 0.000 2.157 99 G HA2 -0.261 3.717 3.960 0.029 0.000 0.248 99 G HA3 -0.261 3.717 3.960 0.029 0.000 0.248 99 G C 0.423 175.377 174.900 0.089 0.000 0.979 99 G CA 0.074 45.230 45.100 0.094 0.000 0.650 99 G HN 0.619 nan 8.290 nan 0.000 0.529 100 C N 0.395 119.696 119.300 0.001 0.000 3.240 100 C HA 0.359 4.837 4.460 0.029 0.000 0.271 100 C C 1.823 176.629 174.990 -0.308 0.000 1.534 100 C CA 0.123 58.996 59.018 -0.242 0.000 1.796 100 C CB -0.231 27.508 27.740 -0.002 0.000 2.892 100 C HN 0.624 nan 8.230 nan 0.000 0.566 101 E N 1.345 121.471 120.200 -0.124 0.000 2.333 101 E HA -0.219 4.149 4.350 0.029 0.000 0.198 101 E C 1.464 178.025 176.600 -0.066 0.000 1.007 101 E CA 1.334 57.699 56.400 -0.059 0.000 0.845 101 E CB -0.069 29.639 29.700 0.012 0.000 0.766 101 E HN 0.916 nan 8.360 nan 0.000 0.507 102 H N -0.429 118.662 119.070 0.035 0.000 2.535 102 H HA 0.306 4.879 4.556 0.029 0.000 0.273 102 H C 0.624 175.957 175.328 0.009 0.000 0.983 102 H CA 0.377 56.435 56.048 0.017 0.000 1.238 102 H CB -0.087 29.686 29.762 0.018 0.000 1.412 102 H HN 0.021 nan 8.280 nan 0.000 0.562 103 A N 1.726 124.365 122.820 -0.302 0.000 2.386 103 A HA 0.218 4.556 4.320 0.029 0.000 0.248 103 A C 1.054 178.590 177.584 -0.080 0.000 1.082 103 A CA -0.065 51.916 52.037 -0.094 0.000 0.789 103 A CB 0.376 19.316 19.000 -0.100 0.000 1.025 103 A HN 0.745 nan 8.150 nan 0.000 0.490 104 K N 0.116 120.424 120.400 -0.153 0.000 2.374 104 K HA 0.232 4.569 4.320 0.029 0.000 0.202 104 K C -1.164 175.230 176.600 -0.343 0.000 1.040 104 K CA -0.055 56.063 56.287 -0.282 0.000 1.085 104 K CB 0.228 32.491 32.500 -0.394 0.000 0.873 104 K HN 0.536 nan 8.250 nan 0.000 0.539 105 Y N 1.391 121.707 120.300 0.027 0.000 2.446 105 Y HA 0.425 4.993 4.550 0.030 0.000 0.338 105 Y C -0.003 175.905 175.900 0.013 0.000 1.055 105 Y CA -1.467 56.659 58.100 0.043 0.000 1.101 105 Y CB 2.059 40.585 38.460 0.110 0.000 1.221 105 Y HN -0.065 nan 8.280 nan 0.000 0.460 106 V N -0.024 119.989 119.914 0.165 0.000 2.823 106 V HA 0.923 5.060 4.120 0.029 0.000 0.312 106 V C -1.223 174.966 176.094 0.158 0.000 1.072 106 V CA -0.994 61.316 62.300 0.016 0.000 0.937 106 V CB 1.597 33.097 31.823 -0.538 0.000 1.013 106 V HN 0.472 nan 8.190 nan 0.000 0.430 107 V N 4.361 124.424 119.914 0.248 0.000 2.656 107 V HA 0.657 4.795 4.120 0.029 0.000 0.307 107 V C -0.396 175.924 176.094 0.377 0.000 1.051 107 V CA -0.351 62.121 62.300 0.287 0.000 0.893 107 V CB 1.498 33.453 31.823 0.221 0.000 0.999 107 V HN 0.862 nan 8.190 nan 0.000 0.426 111 P HA -0.106 nan 4.420 nan 0.000 0.216 111 P C 0.518 177.865 177.300 0.079 0.000 1.154 111 P CA 0.634 63.762 63.100 0.047 0.000 0.865 111 P CB 0.829 32.531 31.700 0.002 0.000 0.789 112 L N 0.150 121.404 121.223 0.053 0.000 2.470 112 L HA 0.356 4.713 4.340 0.029 0.000 0.256 112 L C -0.914 175.989 176.870 0.054 0.000 1.357 112 L CA -1.083 53.798 54.840 0.068 0.000 0.902 112 L CB 0.367 42.445 42.059 0.033 0.000 1.121 112 L HN -0.270 nan 8.230 nan 0.000 0.507 113 D N 2.840 123.281 120.400 0.068 0.000 2.487 113 D HA 0.374 5.031 4.640 0.029 0.000 0.243 113 D C 1.334 177.659 176.300 0.043 0.000 1.154 113 D CA 1.527 55.549 54.000 0.037 0.000 0.876 113 D CB 0.775 41.586 40.800 0.018 0.000 1.161 113 D HN 0.842 nan 8.370 nan 0.000 0.478 114 G N 3.194 112.013 108.800 0.031 0.000 2.305 114 G HA2 -0.339 3.639 3.960 0.029 0.000 0.287 114 G HA3 -0.339 3.639 3.960 0.029 0.000 0.287 114 G C 1.091 176.013 174.900 0.037 0.000 1.036 114 G CA 0.886 46.009 45.100 0.038 0.000 0.887 114 G HN 0.864 nan 8.290 nan 0.000 0.505 115 S N -1.058 114.660 115.700 0.030 0.000 2.440 115 S HA -0.117 4.370 4.470 0.029 0.000 0.240 115 S C 2.277 176.888 174.600 0.018 0.000 1.014 115 S CA 1.813 60.025 58.200 0.021 0.000 0.980 115 S CB -0.214 62.995 63.200 0.014 0.000 0.775 115 S HN 0.686 nan 8.310 nan 0.000 0.499 116 S N 2.739 118.455 115.700 0.026 0.000 2.442 116 S HA -0.006 4.482 4.470 0.029 0.000 0.236 116 S C 1.588 176.204 174.600 0.026 0.000 1.007 116 S CA 0.836 59.053 58.200 0.028 0.000 0.965 116 S CB -0.449 62.775 63.200 0.040 0.000 0.773 116 S HN 0.625 nan 8.310 nan 0.000 0.504 117 N N 1.509 120.225 118.700 0.027 0.000 2.512 117 N HA 0.057 4.815 4.740 0.029 0.000 0.183 117 N C 1.288 176.809 175.510 0.019 0.000 1.073 117 N CA 0.438 53.504 53.050 0.026 0.000 0.911 117 N CB -0.185 38.319 38.487 0.029 0.000 0.964 117 N HN 0.321 nan 8.380 nan 0.000 0.447 118 I N 1.831 122.408 120.570 0.011 0.000 2.226 118 I HA -0.219 3.968 4.170 0.029 0.000 0.245 118 I C 1.464 177.578 176.117 -0.005 0.000 1.100 118 I CA 1.257 62.555 61.300 -0.003 0.000 1.374 118 I CB -0.897 37.092 38.000 -0.020 0.000 1.057 118 I HN 0.073 nan 8.210 nan 0.000 0.413 119 D N 0.758 121.157 120.400 -0.001 0.000 2.218 119 D HA -0.103 4.554 4.640 0.029 0.000 0.204 119 D C 1.825 178.128 176.300 0.004 0.000 0.976 119 D CA 1.217 55.216 54.000 -0.001 0.000 0.853 119 D CB 0.141 40.943 40.800 0.003 0.000 0.939 119 D HN 0.409 nan 8.370 nan 0.000 0.481 120 V N -2.277 117.643 119.914 0.010 0.000 3.271 120 V HA 0.234 4.372 4.120 0.029 0.000 0.327 120 V C 0.590 176.693 176.094 0.015 0.000 1.389 120 V CA -0.176 62.132 62.300 0.014 0.000 1.156 120 V CB -0.771 31.063 31.823 0.019 0.000 1.103 120 V HN 0.180 nan 8.190 nan 0.000 0.453 121 N N -0.422 118.285 118.700 0.012 0.000 2.741 121 N HA -0.159 4.599 4.740 0.029 0.000 0.250 121 N C -0.205 175.321 175.510 0.027 0.000 1.115 121 N CA 0.436 53.496 53.050 0.016 0.000 0.724 121 N CB -0.597 37.899 38.487 0.014 0.000 1.090 121 N HN 0.497 nan 8.380 nan 0.000 0.558 122 V N 0.878 120.809 119.914 0.029 0.000 2.716 122 V HA 0.300 4.437 4.120 0.029 0.000 0.304 122 V C 0.805 176.928 176.094 0.049 0.000 1.053 122 V CA -0.543 61.778 62.300 0.035 0.000 0.984 122 V CB 1.760 33.599 31.823 0.026 0.000 1.021 122 V HN 0.212 nan 8.190 nan 0.000 0.467 123 S N 2.328 118.063 115.700 0.058 0.000 2.558 123 S HA 0.285 4.773 4.470 0.029 0.000 0.293 123 S C -0.050 174.603 174.600 0.088 0.000 1.292 123 S CA -0.234 58.016 58.200 0.083 0.000 1.063 123 S CB 0.506 63.748 63.200 0.069 0.000 0.831 123 S HN 0.864 nan 8.310 nan 0.000 0.499 124 V N -0.100 119.905 119.914 0.151 0.000 3.158 124 V HA 1.109 5.246 4.120 0.029 0.000 0.311 124 V C 0.166 176.433 176.094 0.288 0.000 1.181 124 V CA -0.522 61.878 62.300 0.166 0.000 1.054 124 V CB 1.736 33.639 31.823 0.133 0.000 1.085 124 V HN 1.011 nan 8.190 nan 0.000 0.446 125 G N -0.725 108.240 108.800 0.275 0.000 2.623 125 G HA2 0.619 4.596 3.960 0.029 0.000 0.290 125 G HA3 0.619 4.596 3.960 0.029 0.000 0.290 125 G C -1.258 173.813 174.900 0.283 0.000 1.437 125 G CA -0.354 44.913 45.100 0.278 0.000 0.798 125 G HN 0.888 nan 8.290 nan 0.000 0.488 126 T N 0.697 115.413 114.554 0.271 0.000 2.829 126 T HA 0.655 5.022 4.350 0.029 0.000 0.280 126 T C -0.242 174.583 174.700 0.207 0.000 0.999 126 T CA -0.140 62.111 62.100 0.252 0.000 0.983 126 T CB 1.102 70.155 68.868 0.309 0.000 0.968 126 T HN 0.397 nan 8.240 nan 0.000 0.446 127 I N 4.071 124.742 120.570 0.169 0.000 2.509 127 I HA 0.626 4.813 4.170 0.029 0.000 0.293 127 I C -0.906 175.330 176.117 0.197 0.000 1.020 127 I CA -1.146 60.219 61.300 0.108 0.000 1.088 127 I CB 1.561 39.564 38.000 0.004 0.000 1.267 127 I HN 0.626 nan 8.210 nan 0.000 0.430 128 F N 3.094 123.075 119.950 0.051 0.000 2.588 128 F HA 0.825 5.369 4.527 0.029 0.000 0.314 128 F C -0.572 175.261 175.800 0.055 0.000 1.069 128 F CA -1.028 57.004 58.000 0.054 0.000 0.931 128 F CB 1.807 40.816 39.000 0.016 0.000 1.260 128 F HN 0.307 nan 8.300 nan 0.000 0.465 129 S N 2.757 118.596 115.700 0.232 0.000 2.571 129 S HA 0.799 5.287 4.470 0.029 0.000 0.284 129 S C -1.363 173.345 174.600 0.181 0.000 1.128 129 S CA -0.567 57.702 58.200 0.115 0.000 0.970 129 S CB 0.874 64.140 63.200 0.109 0.000 1.039 129 S HN 0.679 nan 8.310 nan 0.000 0.485 130 I N 4.364 124.973 120.570 0.066 0.000 2.509 130 I HA 0.511 4.699 4.170 0.029 0.000 0.293 130 I C -1.325 174.750 176.117 -0.071 0.000 1.020 130 I CA -0.720 60.642 61.300 0.103 0.000 1.088 130 I CB 1.756 39.844 38.000 0.147 0.000 1.267 130 I HN 0.615 nan 8.210 nan 0.000 0.430 131 Y N 3.428 123.803 120.300 0.125 0.000 2.576 131 Y HA 0.522 5.089 4.550 0.029 0.000 0.346 131 Y C -0.036 175.945 175.900 0.136 0.000 1.018 131 Y CA -0.871 57.275 58.100 0.076 0.000 1.050 131 Y CB 1.920 40.350 38.460 -0.051 0.000 1.280 131 Y HN 0.433 nan 8.280 nan 0.000 0.474 132 R N 2.699 123.353 120.500 0.256 0.000 2.349 132 R HA 0.384 4.742 4.340 0.029 0.000 0.299 132 R C -0.138 176.163 176.300 0.002 0.000 1.027 132 R CA -0.766 55.392 56.100 0.096 0.000 0.958 132 R CB 0.725 31.028 30.300 0.005 0.000 1.047 132 R HN 0.873 nan 8.270 nan 0.000 0.468 133 R N 2.202 122.653 120.500 -0.083 0.000 2.784 133 R HA 0.046 4.403 4.340 0.029 0.000 0.266 133 R C 0.642 176.882 176.300 -0.101 0.000 1.044 133 R CA -0.143 55.881 56.100 -0.127 0.000 1.151 133 R CB 0.374 30.594 30.300 -0.133 0.000 1.037 133 R HN 0.518 nan 8.270 nan 0.000 0.478 134 V N -2.719 117.133 119.914 -0.103 0.000 3.379 134 V HA 0.048 4.186 4.120 0.029 0.000 0.249 134 V C 0.939 176.996 176.094 -0.062 0.000 1.184 134 V CA 0.535 62.789 62.300 -0.076 0.000 1.106 134 V CB -0.226 31.551 31.823 -0.076 0.000 0.826 134 V HN 0.911 nan 8.190 nan 0.000 0.465 135 T N -0.104 114.412 114.554 -0.063 0.000 2.860 135 T HA 0.441 4.808 4.350 0.029 0.000 0.299 135 T C -2.530 172.145 174.700 -0.041 0.000 1.045 135 T CA -1.321 60.753 62.100 -0.043 0.000 1.071 135 T CB 0.433 69.281 68.868 -0.033 0.000 0.985 135 T HN 0.273 nan 8.240 nan 0.000 0.537 136 P HA 0.174 nan 4.420 nan 0.000 0.265 136 P C 0.201 177.488 177.300 -0.022 0.000 1.193 136 P CA -0.526 62.560 63.100 -0.024 0.000 0.765 136 P CB 0.172 31.864 31.700 -0.015 0.000 0.823 137 V N 0.704 120.604 119.914 -0.023 0.000 2.963 137 V HA 0.448 4.586 4.120 0.029 0.000 0.306 137 V C 1.385 177.484 176.094 0.008 0.000 1.077 137 V CA 0.401 62.693 62.300 -0.013 0.000 1.124 137 V CB -0.316 31.501 31.823 -0.010 0.000 0.987 137 V HN 0.952 nan 8.190 nan 0.000 0.487 138 G N 2.023 110.837 108.800 0.023 0.000 2.157 138 G HA2 -0.135 3.842 3.960 0.029 0.000 0.248 138 G HA3 -0.135 3.842 3.960 0.029 0.000 0.248 138 G C 0.301 175.216 174.900 0.024 0.000 0.979 138 G CA 0.667 45.790 45.100 0.038 0.000 0.650 138 G HN 2.073 nan 8.290 nan 0.000 0.529 139 T N -1.954 112.607 114.554 0.011 0.000 2.916 139 T HA 0.793 5.160 4.350 0.029 0.000 0.292 139 T C -3.157 171.548 174.700 0.008 0.000 1.064 139 T CA -1.590 60.516 62.100 0.009 0.000 1.011 139 T CB 3.447 72.317 68.868 0.004 0.000 1.152 139 T HN 0.128 nan 8.240 nan 0.000 0.510 140 P HA 0.278 nan 4.420 nan 0.000 0.276 140 P C 0.462 177.775 177.300 0.023 0.000 1.235 140 P CA -0.390 62.720 63.100 0.017 0.000 0.772 140 P CB 0.728 32.438 31.700 0.017 0.000 0.871 141 V N 1.744 121.680 119.914 0.036 0.000 2.999 141 V HA 0.407 4.544 4.120 0.029 0.000 0.307 141 V C 0.667 176.827 176.094 0.111 0.000 1.084 141 V CA 0.144 62.484 62.300 0.066 0.000 1.155 141 V CB -0.087 31.798 31.823 0.104 0.000 0.975 141 V HN 0.803 nan 8.190 nan 0.000 0.490 142 T N -0.519 114.108 114.554 0.122 0.000 2.883 142 T HA 0.473 4.840 4.350 0.029 0.000 0.284 142 T C 0.634 175.463 174.700 0.216 0.000 1.041 142 T CA -0.233 61.936 62.100 0.115 0.000 1.007 142 T CB 1.728 70.627 68.868 0.051 0.000 1.220 142 T HN 0.686 nan 8.240 nan 0.000 0.552 143 E N -0.100 120.180 120.200 0.133 0.000 2.265 143 E HA -0.163 4.205 4.350 0.029 0.000 0.196 143 E C 1.809 178.492 176.600 0.140 0.000 0.996 143 E CA 0.874 57.367 56.400 0.154 0.000 0.832 143 E CB 0.009 29.732 29.700 0.039 0.000 0.756 143 E HN 0.791 nan 8.360 nan 0.000 0.491 144 E N 0.844 121.082 120.200 0.065 0.000 2.118 144 E HA -0.220 4.148 4.350 0.029 0.000 0.195 144 E C 1.229 177.791 176.600 -0.062 0.000 0.992 144 E CA 1.148 57.545 56.400 -0.005 0.000 0.804 144 E CB 0.156 29.846 29.700 -0.017 0.000 0.741 144 E HN 0.218 nan 8.360 nan 0.000 0.458 145 D N -0.616 119.741 120.400 -0.071 0.000 2.269 145 D HA -0.119 4.538 4.640 0.029 0.000 0.208 145 D C 1.008 176.995 176.300 -0.522 0.000 0.963 145 D CA 0.807 54.630 54.000 -0.295 0.000 0.864 145 D CB -0.004 40.564 40.800 -0.388 0.000 0.936 145 D HN 0.290 nan 8.370 nan 0.000 0.505 146 F N -0.226 119.607 119.950 -0.196 0.000 2.695 146 F HA 0.238 4.782 4.527 0.028 0.000 0.303 146 F C 1.682 177.289 175.800 -0.321 0.000 1.091 146 F CA 0.037 57.883 58.000 -0.257 0.000 1.300 146 F CB 0.297 39.205 39.000 -0.152 0.000 1.071 146 F HN -0.194 nan 8.300 nan 0.000 0.578 147 L N 0.246 121.389 121.223 -0.133 0.000 2.872 147 L HA 0.228 4.585 4.340 0.029 0.000 0.245 147 L C 0.188 176.935 176.870 -0.205 0.000 1.211 147 L CA -0.036 54.715 54.840 -0.148 0.000 1.013 147 L CB -0.321 41.695 42.059 -0.071 0.000 1.326 147 L HN 0.049 nan 8.230 nan 0.000 0.525 148 Q N 1.860 121.444 119.800 -0.361 0.000 2.354 148 Q HA 0.252 4.610 4.340 0.029 0.000 0.244 148 Q C -2.084 173.798 176.000 -0.197 0.000 0.969 148 Q CA -1.929 53.697 55.803 -0.295 0.000 0.885 148 Q CB 0.530 29.036 28.738 -0.387 0.000 1.241 148 Q HN -0.013 nan 8.270 nan 0.000 0.461 149 P HA -0.068 nan 4.420 nan 0.000 0.269 149 P C 0.330 177.691 177.300 0.103 0.000 1.215 149 P CA 0.113 63.214 63.100 0.001 0.000 0.780 149 P CB 0.578 32.277 31.700 -0.003 0.000 0.898 150 G N 2.835 111.688 108.800 0.089 0.000 2.485 150 G HA2 -0.299 3.678 3.960 0.029 0.000 0.221 150 G HA3 -0.299 3.678 3.960 0.029 0.000 0.221 150 G C 1.078 175.939 174.900 -0.065 0.000 1.115 150 G CA 0.861 46.010 45.100 0.081 0.000 0.751 150 G HN 0.695 nan 8.290 nan 0.000 0.567 151 N N 0.107 118.772 118.700 -0.058 0.000 2.573 151 N HA -0.024 4.734 4.740 0.029 0.000 0.187 151 N C 1.556 176.980 175.510 -0.143 0.000 1.107 151 N CA 0.724 53.692 53.050 -0.137 0.000 0.918 151 N CB 0.051 38.498 38.487 -0.067 0.000 0.966 151 N HN 0.092 nan 8.380 nan 0.000 0.448 152 K N 0.098 120.484 120.400 -0.022 0.000 2.374 152 K HA 0.119 4.456 4.320 0.029 0.000 0.196 152 K C 0.025 176.574 176.600 -0.086 0.000 1.023 152 K CA 0.033 56.343 56.287 0.039 0.000 1.103 152 K CB 0.196 32.812 32.500 0.194 0.000 0.848 152 K HN 0.514 nan 8.250 nan 0.000 0.528 153 Q N 0.882 120.424 119.800 -0.431 0.000 2.315 153 Q HA -0.011 4.346 4.340 0.029 0.000 0.289 153 Q C 1.228 177.053 176.000 -0.292 0.000 1.044 153 Q CA -0.029 55.337 55.803 -0.729 0.000 0.920 153 Q CB 0.921 29.246 28.738 -0.688 0.000 1.214 153 Q HN -0.002 nan 8.270 nan 0.000 0.392 154 V N -1.353 118.526 119.914 -0.058 0.000 3.644 154 V HA 0.571 4.708 4.120 0.029 0.000 0.267 154 V C 0.293 176.660 176.094 0.454 0.000 1.277 154 V CA 0.626 63.033 62.300 0.179 0.000 1.096 154 V CB -0.008 31.886 31.823 0.119 0.000 0.828 154 V HN 0.670 nan 8.190 nan 0.000 0.446 155 A N -0.635 122.426 122.820 0.401 0.000 2.599 155 A HA 0.956 5.293 4.320 0.029 0.000 0.294 155 A C -0.820 176.890 177.584 0.210 0.000 1.055 155 A CA -0.011 52.236 52.037 0.351 0.000 0.683 155 A CB 1.158 20.316 19.000 0.263 0.000 1.278 155 A HN 1.760 nan 8.150 nan 0.000 0.412 156 A N -0.379 122.438 122.820 -0.004 0.000 2.612 156 A HA 1.037 5.374 4.320 0.029 0.000 0.293 156 A C -0.166 177.035 177.584 -0.638 0.000 1.075 156 A CA 0.131 51.998 52.037 -0.283 0.000 0.680 156 A CB 1.130 20.100 19.000 -0.050 0.000 1.279 156 A HN 2.763 nan 8.150 nan 0.000 0.411 157 G N -0.949 107.116 108.800 -1.225 0.000 0.000 157 G HA2 0.722 4.700 3.960 0.029 0.000 0.000 157 G HA3 0.722 4.700 3.960 0.029 0.000 0.000 157 G C -1.531 172.880 174.900 -0.814 0.000 0.000 157 G CA 0.293 44.772 45.100 -1.034 0.000 0.000 157 G HN 2.188 nan 8.290 nan 0.000 0.000 158 Y N -2.442 117.678 120.300 -0.299 0.000 2.625 158 Y HA 0.810 5.376 4.550 0.027 0.000 0.338 158 Y C -1.197 174.695 175.900 -0.013 0.000 1.123 158 Y CA -1.696 56.336 58.100 -0.113 0.000 1.046 158 Y CB 1.501 39.857 38.460 -0.174 0.000 1.299 158 Y HN 0.561 nan 8.280 nan 0.000 0.464 159 V N 2.656 122.677 119.914 0.178 0.000 2.487 159 V HA 0.564 4.701 4.120 0.029 0.000 0.298 159 V C -1.005 174.960 176.094 -0.215 0.000 1.028 159 V CA -0.886 61.356 62.300 -0.097 0.000 0.860 159 V CB 1.520 33.181 31.823 -0.269 0.000 0.991 159 V HN 0.797 nan 8.190 nan 0.000 0.427 160 V N 6.750 126.552 119.914 -0.187 0.000 2.370 160 V HA 0.534 4.671 4.120 0.029 0.000 0.283 160 V C -1.140 174.806 176.094 -0.246 0.000 1.023 160 V CA -0.286 61.907 62.300 -0.178 0.000 0.857 160 V CB 1.221 32.967 31.823 -0.129 0.000 0.985 160 V HN 0.766 nan 8.190 nan 0.000 0.443 161 Y N 6.665 127.026 120.300 0.101 0.000 2.751 161 Y HA 0.692 5.255 4.550 0.022 0.000 0.333 161 Y C 0.960 176.915 175.900 0.092 0.000 1.122 161 Y CA 0.194 58.370 58.100 0.127 0.000 1.367 161 Y CB 0.960 39.495 38.460 0.125 0.000 1.242 161 Y HN 0.765 nan 8.280 nan 0.000 0.505 162 G N 0.184 109.090 108.800 0.177 0.000 3.247 162 G HA2 0.166 4.144 3.960 0.029 0.000 0.163 162 G HA3 0.166 4.144 3.960 0.029 0.000 0.163 162 G C 0.900 175.878 174.900 0.130 0.000 1.206 162 G CA -0.131 45.047 45.100 0.130 0.000 0.918 162 G HN 0.387 nan 8.290 nan 0.000 0.625 163 S N -0.758 115.002 115.700 0.100 0.000 2.440 163 S HA 0.031 4.519 4.470 0.029 0.000 0.238 163 S C 1.118 175.783 174.600 0.108 0.000 1.010 163 S CA 1.338 59.593 58.200 0.091 0.000 0.972 163 S CB -0.584 62.659 63.200 0.072 0.000 0.774 163 S HN 1.454 nan 8.310 nan 0.000 0.501 164 S N -1.107 114.662 115.700 0.116 0.000 2.588 164 S HA 0.684 5.172 4.470 0.029 0.000 0.275 164 S C -0.596 174.082 174.600 0.131 0.000 1.130 164 S CA -0.820 57.452 58.200 0.119 0.000 0.855 164 S CB 1.688 64.931 63.200 0.072 0.000 1.116 164 S HN 0.122 nan 8.310 nan 0.000 0.472 168 V N 4.849 124.611 119.914 -0.253 0.000 2.588 168 V HA 0.688 4.825 4.120 0.029 0.000 0.304 168 V C -1.061 174.889 176.094 -0.240 0.000 1.042 168 V CA -0.445 61.648 62.300 -0.344 0.000 0.877 168 V CB 1.729 33.038 31.823 -0.856 0.000 0.996 168 V HN 0.730 nan 8.190 nan 0.000 0.425 169 Y N 1.624 121.809 120.300 -0.192 0.000 2.670 169 Y HA 0.872 5.438 4.550 0.028 0.000 0.334 169 Y C -0.787 174.989 175.900 -0.207 0.000 1.185 169 Y CA -0.826 57.159 58.100 -0.192 0.000 1.053 169 Y CB 2.092 40.553 38.460 0.003 0.000 1.298 169 Y HN 0.562 nan 8.280 nan 0.000 0.459 170 T N 0.254 114.688 114.554 -0.200 0.000 2.894 170 T HA 0.480 4.847 4.350 0.029 0.000 0.309 170 T C -0.396 174.233 174.700 -0.119 0.000 1.208 170 T CA 0.022 61.895 62.100 -0.377 0.000 1.016 170 T CB 1.322 69.806 68.868 -0.640 0.000 1.192 170 T HN 1.236 nan 8.240 nan 0.000 0.491 171 T N -0.525 114.036 114.554 0.013 0.000 3.170 171 T HA 0.514 4.882 4.350 0.029 0.000 0.288 171 T C 1.328 176.191 174.700 0.271 0.000 0.992 171 T CA 0.587 62.841 62.100 0.257 0.000 0.909 171 T CB 0.150 69.273 68.868 0.424 0.000 1.133 171 T HN 1.622 nan 8.240 nan 0.000 0.530 172 G N 0.362 109.221 108.800 0.098 0.000 2.184 172 G HA2 -0.203 3.775 3.960 0.029 0.000 0.206 172 G HA3 -0.203 3.775 3.960 0.029 0.000 0.206 172 G C 0.278 175.247 174.900 0.115 0.000 0.995 172 G CA -0.232 45.006 45.100 0.231 0.000 0.651 172 G HN 0.640 nan 8.290 nan 0.000 0.511 173 C N 1.455 120.790 119.300 0.058 0.000 2.814 173 C HA 0.743 5.220 4.460 0.029 0.000 0.242 173 C C 1.221 176.207 174.990 -0.006 0.000 1.704 173 C CA 0.096 59.156 59.018 0.069 0.000 1.608 173 C CB -0.771 27.054 27.740 0.142 0.000 2.939 173 C HN 2.074 nan 8.230 nan 0.000 0.512 174 G N 0.541 109.262 108.800 -0.131 0.000 2.663 174 G HA2 0.060 4.037 3.960 0.029 0.000 0.686 174 G HA3 0.060 4.037 3.960 0.029 0.000 0.686 174 G C -1.112 173.420 174.900 -0.613 0.000 1.288 174 G CA -0.630 44.313 45.100 -0.260 0.000 0.836 174 G HN 0.401 nan 8.290 nan 0.000 0.584 175 V N 2.918 122.495 119.914 -0.562 0.000 2.370 175 V HA 0.587 4.725 4.120 0.029 0.000 0.283 175 V C -0.184 175.514 176.094 -0.659 0.000 1.023 175 V CA -0.877 61.053 62.300 -0.617 0.000 0.857 175 V CB 1.460 33.083 31.823 -0.334 0.000 0.985 175 V HN 0.779 nan 8.190 nan 0.000 0.443 176 H N 3.207 122.015 119.070 -0.437 0.000 2.469 176 H HA 0.788 5.361 4.556 0.028 0.000 0.342 176 H C -0.030 175.010 175.328 -0.481 0.000 1.115 176 H CA -0.502 55.233 56.048 -0.521 0.000 1.204 176 H CB 2.096 31.501 29.762 -0.595 0.000 1.492 176 H HN 0.743 nan 8.280 nan 0.000 0.499 177 A N 3.361 125.867 122.820 -0.523 0.000 2.350 177 A HA 0.714 5.052 4.320 0.029 0.000 0.324 177 A C -1.258 175.884 177.584 -0.737 0.000 1.118 177 A CA -0.550 51.258 52.037 -0.381 0.000 0.783 177 A CB 0.685 19.573 19.000 -0.185 0.000 1.236 177 A HN 0.497 nan 8.150 nan 0.000 0.457 178 F N 0.207 120.151 119.950 -0.009 0.000 2.565 178 F HA 0.548 5.090 4.527 0.025 0.000 0.313 178 F C 0.411 176.324 175.800 0.188 0.000 1.091 178 F CA -0.353 57.694 58.000 0.078 0.000 0.915 178 F CB 2.894 41.968 39.000 0.123 0.000 1.208 178 F HN 0.431 nan 8.300 nan 0.000 0.453 179 T N 1.615 116.343 114.554 0.290 0.000 2.823 179 T HA 0.225 4.592 4.350 0.029 0.000 0.279 179 T C -1.341 173.406 174.700 0.078 0.000 0.998 179 T CA -0.452 61.756 62.100 0.180 0.000 0.994 179 T CB 0.733 69.638 68.868 0.061 0.000 0.960 179 T HN 0.390 nan 8.240 nan 0.000 0.448 180 Y N 3.211 123.339 120.300 -0.286 0.000 2.359 180 Y HA 0.263 4.824 4.550 0.019 0.000 0.334 180 Y C 0.216 175.879 175.900 -0.395 0.000 1.058 180 Y CA -0.973 56.685 58.100 -0.737 0.000 1.244 180 Y CB 0.520 38.314 38.460 -1.111 0.000 1.187 180 Y HN 0.487 nan 8.280 nan 0.000 0.510 181 D N 8.815 128.668 120.400 -0.911 0.000 2.454 181 D HA 0.245 4.902 4.640 0.029 0.000 0.225 181 D C -2.115 173.576 176.300 -1.015 0.000 1.081 181 D CA -2.128 51.463 54.000 -0.681 0.000 0.864 181 D CB 1.867 42.446 40.800 -0.368 0.000 1.040 181 D HN 0.369 nan 8.370 nan 0.000 0.517 182 P HA -0.105 nan 4.420 nan 0.000 0.217 182 P C 1.205 178.339 177.300 -0.276 0.000 1.148 182 P CA 0.886 63.670 63.100 -0.526 0.000 0.828 182 P CB 0.413 32.040 31.700 -0.122 0.000 0.783 183 S N -1.246 114.318 115.700 -0.227 0.000 2.428 183 S HA 0.021 4.509 4.470 0.029 0.000 0.230 183 S C 1.586 176.110 174.600 -0.126 0.000 1.014 183 S CA 0.890 59.012 58.200 -0.130 0.000 0.957 183 S CB -0.578 62.562 63.200 -0.099 0.000 0.784 183 S HN 0.156 nan 8.310 nan 0.000 0.499 184 L N -0.060 121.051 121.223 -0.187 0.000 2.638 184 L HA 0.301 4.659 4.340 0.029 0.000 0.232 184 L C 1.472 178.269 176.870 -0.121 0.000 1.099 184 L CA 0.258 55.019 54.840 -0.132 0.000 0.883 184 L CB -0.189 41.795 42.059 -0.125 0.000 1.136 184 L HN 0.421 nan 8.230 nan 0.000 0.492 185 G N 1.768 110.440 108.800 -0.213 0.000 2.221 185 G HA2 -0.227 3.751 3.960 0.029 0.000 0.265 185 G HA3 -0.227 3.751 3.960 0.029 0.000 0.265 185 G C 0.025 174.969 174.900 0.073 0.000 1.041 185 G CA 0.461 45.537 45.100 -0.039 0.000 0.807 185 G HN 0.337 nan 8.290 nan 0.000 0.502 186 V N -3.998 115.851 119.914 -0.107 0.000 3.114 186 V HA 0.883 5.021 4.120 0.029 0.000 0.308 186 V C -0.234 175.854 176.094 -0.009 0.000 1.168 186 V CA -2.227 60.106 62.300 0.055 0.000 1.015 186 V CB 1.778 33.627 31.823 0.043 0.000 1.050 186 V HN 0.313 nan 8.190 nan 0.000 0.433 187 F N 1.505 121.548 119.950 0.155 0.000 2.411 187 F HA 0.690 5.247 4.527 0.051 0.000 0.350 187 F C 0.547 176.437 175.800 0.150 0.000 1.114 187 F CA -0.045 58.053 58.000 0.164 0.000 1.135 187 F CB 1.099 40.153 39.000 0.089 0.000 1.120 187 F HN 0.646 nan 8.300 nan 0.000 0.495 188 C N 4.793 124.278 119.300 0.307 0.000 2.382 188 C HA 0.504 4.981 4.460 0.029 0.000 0.327 188 C C -0.066 175.090 174.990 0.278 0.000 1.250 188 C CA -1.169 57.997 59.018 0.247 0.000 1.707 188 C CB 1.095 28.888 27.740 0.088 0.000 2.272 188 C HN 0.686 nan 8.230 nan 0.000 0.506 189 L N 3.628 124.980 121.223 0.215 0.000 2.499 189 L HA 0.243 4.600 4.340 0.029 0.000 0.273 189 L C 0.924 177.662 176.870 -0.220 0.000 1.195 189 L CA 0.634 55.342 54.840 -0.220 0.000 0.882 189 L CB 0.417 42.354 42.059 -0.203 0.000 1.133 189 L HN 1.022 nan 8.230 nan 0.000 0.483 190 C N 1.979 121.071 119.300 -0.348 0.000 3.730 190 C HA 0.512 4.990 4.460 0.029 0.000 0.397 190 C C 0.312 175.173 174.990 -0.215 0.000 1.468 190 C CA -0.213 58.688 59.018 -0.195 0.000 1.931 190 C CB -0.483 27.192 27.740 -0.108 0.000 2.773 190 C HN 0.807 nan 8.230 nan 0.000 0.692 191 Q N 1.200 120.797 119.800 -0.337 0.000 2.406 191 Q HA 0.294 4.652 4.340 0.029 0.000 0.244 191 Q C 0.249 176.054 176.000 -0.326 0.000 0.884 191 Q CA 0.176 55.822 55.803 -0.260 0.000 0.813 191 Q CB 1.189 29.806 28.738 -0.201 0.000 1.368 191 Q HN 0.470 nan 8.270 nan 0.000 0.439 192 E N 3.203 123.276 120.200 -0.212 0.000 2.112 192 E HA 0.024 4.391 4.350 0.029 0.000 0.190 192 E C 0.170 176.828 176.600 0.096 0.000 0.979 192 E CA 0.525 56.868 56.400 -0.095 0.000 0.814 192 E CB 0.488 30.209 29.700 0.035 0.000 0.762 192 E HN 0.490 nan 8.360 nan 0.000 0.460 196 F N 3.611 123.526 119.950 -0.057 0.000 2.506 196 F HA 0.206 4.751 4.527 0.031 0.000 0.351 196 F C -0.841 174.940 175.800 -0.032 0.000 1.136 196 F CA -0.402 57.561 58.000 -0.061 0.000 1.298 196 F CB 0.205 39.170 39.000 -0.057 0.000 1.145 196 F HN 0.255 nan 8.300 nan 0.000 0.593 197 P HA -0.021 nan 4.420 nan 0.000 0.274 197 P C 0.347 177.718 177.300 0.119 0.000 1.260 197 P CA -0.195 62.965 63.100 0.101 0.000 0.793 197 P CB 0.609 32.354 31.700 0.074 0.000 1.048 198 E N -0.122 120.124 120.200 0.077 0.000 2.160 198 E HA -0.154 4.213 4.350 0.029 0.000 0.195 198 E C 0.061 176.705 176.600 0.073 0.000 0.991 198 E CA 1.277 57.715 56.400 0.063 0.000 0.810 198 E CB 0.148 29.866 29.700 0.030 0.000 0.742 198 E HN 0.359 nan 8.360 nan 0.000 0.466 199 K N -1.203 119.251 120.400 0.090 0.000 2.477 199 K HA 0.509 4.846 4.320 0.029 0.000 0.255 199 K C -0.706 176.029 176.600 0.226 0.000 0.952 199 K CA -0.572 55.804 56.287 0.148 0.000 0.826 199 K CB 2.178 34.680 32.500 0.003 0.000 1.331 199 K HN 0.027 nan 8.250 nan 0.000 0.437 200 G N 0.672 109.705 108.800 0.388 0.000 2.420 200 G HA2 0.447 4.425 3.960 0.029 0.000 0.331 200 G HA3 0.447 4.425 3.960 0.029 0.000 0.331 200 G C -0.421 174.481 174.900 0.005 0.000 1.168 200 G CA -0.497 44.665 45.100 0.104 0.000 0.936 200 G HN 0.541 nan 8.290 nan 0.000 0.479 201 K N 0.352 120.709 120.400 -0.070 0.000 2.589 201 K HA 0.221 4.559 4.320 0.029 0.000 0.198 201 K C -0.447 176.109 176.600 -0.073 0.000 1.114 201 K CA -0.151 56.093 56.287 -0.072 0.000 1.070 201 K CB 1.477 34.060 32.500 0.138 0.000 0.860 201 K HN 0.427 nan 8.250 nan 0.000 0.536 202 T N 0.935 115.410 114.554 -0.132 0.000 2.893 202 T HA 0.411 4.779 4.350 0.029 0.000 0.293 202 T C -1.406 173.327 174.700 0.055 0.000 1.027 202 T CA -0.723 61.385 62.100 0.014 0.000 0.988 202 T CB 1.008 69.889 68.868 0.022 0.000 1.043 202 T HN 0.172 nan 8.240 nan 0.000 0.461 203 Y N -0.542 119.756 120.300 -0.003 0.000 2.446 203 Y HA 0.830 5.398 4.550 0.030 0.000 0.345 203 Y C -0.703 175.246 175.900 0.083 0.000 0.984 203 Y CA -1.309 56.816 58.100 0.043 0.000 1.058 203 Y CB 1.433 39.949 38.460 0.092 0.000 1.220 203 Y HN 0.441 nan 8.280 nan 0.000 0.455 204 S N 5.699 121.458 115.700 0.098 0.000 2.733 204 S HA 0.707 5.194 4.470 0.029 0.000 0.307 204 S C -1.099 173.463 174.600 -0.062 0.000 1.127 204 S CA -0.553 57.706 58.200 0.098 0.000 1.097 204 S CB 0.427 63.827 63.200 0.333 0.000 1.003 204 S HN 0.805 nan 8.310 nan 0.000 0.477 205 I N 2.441 122.786 120.570 -0.375 0.000 2.908 205 I HA 0.375 4.563 4.170 0.029 0.000 0.300 205 I C -1.551 173.886 176.117 -1.134 0.000 1.385 205 I CA -0.719 60.147 61.300 -0.725 0.000 1.004 205 I CB 2.006 39.852 38.000 -0.257 0.000 1.309 205 I HN 0.508 nan 8.210 nan 0.000 0.449 206 N N 4.399 122.447 118.700 -1.086 0.000 2.605 206 N HA 0.041 4.799 4.740 0.029 0.000 0.258 206 N C 0.564 176.018 175.510 -0.094 0.000 1.156 206 N CA 0.411 53.104 53.050 -0.594 0.000 1.008 206 N CB 0.361 38.695 38.487 -0.256 0.000 1.354 206 N HN 0.653 nan 8.380 nan 0.000 0.509 207 E N 1.858 122.023 120.200 -0.059 0.000 2.338 207 E HA -0.075 4.293 4.350 0.029 0.000 0.197 207 E C 1.521 178.168 176.600 0.079 0.000 1.007 207 E CA 0.798 57.274 56.400 0.127 0.000 0.849 207 E CB -0.071 29.693 29.700 0.108 0.000 0.774 207 E HN 0.788 nan 8.360 nan 0.000 0.506 208 G N 0.789 109.592 108.800 0.005 0.000 2.448 208 G HA2 -0.231 3.746 3.960 0.029 0.000 0.219 208 G HA3 -0.231 3.746 3.960 0.029 0.000 0.219 208 G C 1.352 176.205 174.900 -0.079 0.000 1.127 208 G CA 0.402 45.492 45.100 -0.017 0.000 0.766 208 G HN 0.179 nan 8.290 nan 0.000 0.552 209 N N -0.407 118.174 118.700 -0.199 0.000 2.313 209 N HA 0.054 4.811 4.740 0.029 0.000 0.207 209 N C 1.099 176.060 175.510 -0.914 0.000 1.141 209 N CA -0.405 52.333 53.050 -0.521 0.000 0.830 209 N CB -0.062 38.046 38.487 -0.633 0.000 1.008 209 N HN 0.449 nan 8.380 nan 0.000 0.481 210 Y N 1.643 121.646 120.300 -0.494 0.000 2.062 210 Y HA -0.268 4.299 4.550 0.029 0.000 0.276 210 Y C 2.080 177.829 175.900 -0.253 0.000 1.189 210 Y CA 1.728 59.685 58.100 -0.238 0.000 1.130 210 Y CB -0.352 38.077 38.460 -0.052 0.000 0.959 210 Y HN 0.145 nan 8.280 nan 0.000 0.499 211 I N 0.187 120.649 120.570 -0.180 0.000 2.700 211 I HA -0.288 3.899 4.170 0.029 0.000 0.261 211 I C 1.599 177.567 176.117 -0.247 0.000 1.219 211 I CA 1.560 62.742 61.300 -0.196 0.000 1.463 211 I CB -0.252 37.724 38.000 -0.040 0.000 1.092 211 I HN 0.349 nan 8.210 nan 0.000 0.452 212 K N -0.162 120.019 120.400 -0.366 0.000 2.379 212 K HA 0.076 4.413 4.320 0.029 0.000 0.194 212 K C 0.167 176.684 176.600 -0.139 0.000 1.031 212 K CA 0.006 56.135 56.287 -0.263 0.000 1.037 212 K CB 0.146 32.473 32.500 -0.289 0.000 0.824 212 K HN 0.047 nan 8.250 nan 0.000 0.516 213 F N 1.966 121.853 119.950 -0.104 0.000 2.406 213 F HA 0.236 4.780 4.527 0.029 0.000 0.327 213 F C -1.872 173.880 175.800 -0.080 0.000 1.153 213 F CA -3.279 54.676 58.000 -0.076 0.000 1.218 213 F CB -0.442 38.499 39.000 -0.097 0.000 1.215 213 F HN -0.242 nan 8.300 nan 0.000 0.570 214 P HA 0.030 nan 4.420 nan 0.000 0.268 214 P C 0.499 177.828 177.300 0.047 0.000 1.208 214 P CA 0.138 63.303 63.100 0.109 0.000 0.777 214 P CB 0.548 32.321 31.700 0.122 0.000 0.875 215 N N 1.710 120.433 118.700 0.039 0.000 2.137 215 N HA -0.152 4.605 4.740 0.029 0.000 0.190 215 N C 1.938 177.432 175.510 -0.027 0.000 1.017 215 N CA 2.219 55.270 53.050 0.001 0.000 0.859 215 N CB -0.897 37.641 38.487 0.086 0.000 1.002 215 N HN 0.541 nan 8.380 nan 0.000 0.428 216 G N -0.497 108.351 108.800 0.080 0.000 2.422 216 G HA2 -0.162 3.815 3.960 0.029 0.000 0.218 216 G HA3 -0.162 3.815 3.960 0.029 0.000 0.218 216 G C 1.583 176.468 174.900 -0.024 0.000 1.146 216 G CA 0.972 46.140 45.100 0.113 0.000 0.769 216 G HN 0.256 nan 8.290 nan 0.000 0.547 217 V N 0.550 120.438 119.914 -0.044 0.000 2.379 217 V HA -0.109 4.029 4.120 0.029 0.000 0.245 217 V C 2.747 178.810 176.094 -0.051 0.000 1.044 217 V CA 2.011 64.275 62.300 -0.060 0.000 1.036 217 V CB -0.336 31.453 31.823 -0.057 0.000 0.664 217 V HN 0.340 nan 8.190 nan 0.000 0.453 218 K N -0.078 120.262 120.400 -0.100 0.000 2.057 218 K HA -0.160 4.177 4.320 0.029 0.000 0.207 218 K C 2.293 178.828 176.600 -0.108 0.000 1.049 218 K CA 1.133 57.327 56.287 -0.154 0.000 0.931 218 K CB -0.207 32.034 32.500 -0.432 0.000 0.714 218 K HN 0.256 nan 8.250 nan 0.000 0.440 219 K N 0.278 120.498 120.400 -0.301 0.000 2.097 219 K HA -0.166 4.172 4.320 0.029 0.000 0.206 219 K C 2.090 178.214 176.600 -0.794 0.000 1.049 219 K CA 1.250 57.231 56.287 -0.510 0.000 0.933 219 K CB -0.427 31.645 32.500 -0.714 0.000 0.717 219 K HN 0.239 nan 8.250 nan 0.000 0.442 220 Y N 1.725 121.464 120.300 -0.935 0.000 2.200 220 Y HA -0.119 4.448 4.550 0.029 0.000 0.290 220 Y C 2.032 177.679 175.900 -0.422 0.000 1.137 220 Y CA 1.035 58.567 58.100 -0.947 0.000 1.163 220 Y CB -0.323 37.800 38.460 -0.561 0.000 0.988 220 Y HN -0.085 nan 8.280 nan 0.000 0.518 221 I N 0.055 120.428 120.570 -0.329 0.000 2.208 221 I HA -0.340 3.847 4.170 0.029 0.000 0.245 221 I C 2.312 178.221 176.117 -0.348 0.000 1.097 221 I CA 1.391 62.497 61.300 -0.323 0.000 1.363 221 I CB -0.379 37.650 38.000 0.048 0.000 1.051 221 I HN 0.111 nan 8.210 nan 0.000 0.413 222 K N 0.356 120.618 120.400 -0.230 0.000 2.097 222 K HA -0.187 4.150 4.320 0.029 0.000 0.206 222 K C 2.074 178.531 176.600 -0.238 0.000 1.049 222 K CA 1.479 57.645 56.287 -0.201 0.000 0.933 222 K CB -0.699 31.725 32.500 -0.127 0.000 0.717 222 K HN 0.271 nan 8.250 nan 0.000 0.442 223 F N 1.560 121.221 119.950 -0.482 0.000 2.126 223 F HA -0.268 4.277 4.527 0.029 0.000 0.299 223 F C 2.151 177.649 175.800 -0.503 0.000 1.096 223 F CA 1.306 59.060 58.000 -0.411 0.000 1.255 223 F CB -0.309 38.420 39.000 -0.452 0.000 0.997 223 F HN -0.048 nan 8.300 nan 0.000 0.479 224 C N 0.341 119.308 119.300 -0.555 0.000 2.419 224 C HA -0.151 4.326 4.460 0.029 0.000 0.281 224 C C 2.380 177.018 174.990 -0.587 0.000 1.336 224 C CA 1.064 59.662 59.018 -0.700 0.000 1.770 224 C CB -1.405 25.800 27.740 -0.891 0.000 1.929 224 C HN 0.553 nan 8.230 nan 0.000 0.509 225 Q N 0.255 119.799 119.800 -0.428 0.000 2.360 225 Q HA 0.091 4.448 4.340 0.029 0.000 0.202 225 Q C 0.390 176.230 176.000 -0.267 0.000 0.915 225 Q CA 0.102 55.741 55.803 -0.274 0.000 0.943 225 Q CB 0.281 28.906 28.738 -0.188 0.000 1.064 225 Q HN 0.729 nan 8.270 nan 0.000 0.511 226 E N 1.439 121.426 120.200 -0.355 0.000 2.392 226 E HA 0.051 4.419 4.350 0.029 0.000 0.256 226 E C -0.548 175.886 176.600 -0.276 0.000 1.145 226 E CA 0.124 56.347 56.400 -0.293 0.000 0.929 226 E CB 0.577 30.072 29.700 -0.341 0.000 0.998 226 E HN 0.115 nan 8.360 nan 0.000 0.442 227 E N 1.625 121.709 120.200 -0.194 0.000 2.081 227 E HA 0.152 4.520 4.350 0.029 0.000 0.281 227 E C -1.073 175.433 176.600 -0.157 0.000 0.986 227 E CA -0.099 56.207 56.400 -0.156 0.000 0.796 227 E CB 0.734 30.372 29.700 -0.104 0.000 1.085 227 E HN 0.245 nan 8.360 nan 0.000 0.398 228 D N 3.177 123.475 120.400 -0.170 0.000 2.474 228 D HA 0.067 4.724 4.640 0.029 0.000 0.234 228 D C 0.252 176.486 176.300 -0.111 0.000 1.323 228 D CA -0.297 53.617 54.000 -0.142 0.000 0.915 228 D CB 0.377 41.064 40.800 -0.188 0.000 1.487 228 D HN 0.135 nan 8.370 nan 0.000 0.524 229 K N 0.079 120.436 120.400 -0.072 0.000 2.160 229 K HA -0.155 4.183 4.320 0.029 0.000 0.206 229 K C 1.893 178.476 176.600 -0.027 0.000 1.047 229 K CA 1.541 57.802 56.287 -0.043 0.000 0.930 229 K CB -0.005 32.477 32.500 -0.029 0.000 0.720 229 K HN 0.450 nan 8.250 nan 0.000 0.450 230 S N 0.456 116.137 115.700 -0.031 0.000 2.419 230 S HA -0.129 4.358 4.470 0.029 0.000 0.235 230 S C 1.685 176.281 174.600 -0.007 0.000 1.019 230 S CA 1.588 59.778 58.200 -0.017 0.000 0.982 230 S CB -0.485 62.704 63.200 -0.017 0.000 0.789 230 S HN 0.384 nan 8.310 nan 0.000 0.490 231 T N -1.580 112.964 114.554 -0.017 0.000 3.252 231 T HA 0.375 4.742 4.350 0.029 0.000 0.286 231 T C 0.100 174.838 174.700 0.065 0.000 1.013 231 T CA -0.452 61.662 62.100 0.023 0.000 0.914 231 T CB -0.491 68.388 68.868 0.018 0.000 1.131 231 T HN 0.331 nan 8.240 nan 0.000 0.529 232 N N 1.425 120.149 118.700 0.040 0.000 2.725 232 N HA -0.148 4.609 4.740 0.029 0.000 0.249 232 N C -0.438 175.094 175.510 0.036 0.000 1.103 232 N CA 0.611 53.712 53.050 0.084 0.000 0.707 232 N CB -0.894 37.704 38.487 0.184 0.000 1.043 232 N HN 0.654 nan 8.380 nan 0.000 0.553 233 R N 0.603 121.009 120.500 -0.155 0.000 2.664 233 R HA 0.432 4.789 4.340 0.029 0.000 0.286 233 R C -2.155 174.017 176.300 -0.214 0.000 0.967 233 R CA -1.541 54.346 56.100 -0.355 0.000 0.933 233 R CB 1.483 31.399 30.300 -0.639 0.000 1.146 233 R HN -0.046 nan 8.270 nan 0.000 0.468 234 P HA -0.034 nan 4.420 nan 0.000 0.271 234 P C -0.978 176.289 177.300 -0.055 0.000 1.218 234 P CA 0.136 63.105 63.100 -0.218 0.000 0.780 234 P CB 0.474 32.102 31.700 -0.121 0.000 0.901 235 Y N -0.065 120.242 120.300 0.012 0.000 2.299 235 Y HA 0.164 4.731 4.550 0.030 0.000 0.335 235 Y C 1.652 177.658 175.900 0.176 0.000 1.287 235 Y CA -0.089 58.081 58.100 0.116 0.000 1.424 235 Y CB -0.268 38.313 38.460 0.201 0.000 1.326 235 Y HN 0.235 nan 8.280 nan 0.000 0.567 236 T N 0.965 115.713 114.554 0.323 0.000 2.889 236 T HA 0.288 4.655 4.350 0.029 0.000 0.291 236 T C -0.136 174.597 174.700 0.054 0.000 0.995 236 T CA -0.609 61.585 62.100 0.156 0.000 1.092 236 T CB 0.803 69.726 68.868 0.093 0.000 0.954 236 T HN 0.542 nan 8.240 nan 0.000 0.506 237 S N 2.527 118.168 115.700 -0.098 0.000 2.489 237 S HA 0.655 5.142 4.470 0.029 0.000 0.291 237 S C -0.865 173.629 174.600 -0.178 0.000 1.151 237 S CA -0.877 57.084 58.200 -0.398 0.000 1.082 237 S CB 0.254 63.194 63.200 -0.435 0.000 1.019 237 S HN 0.506 nan 8.310 nan 0.000 0.492 238 R N 3.064 123.474 120.500 -0.150 0.000 2.508 238 R HA 0.272 4.629 4.340 0.029 0.000 0.283 238 R C -2.206 174.164 176.300 0.116 0.000 1.120 238 R CA -0.497 55.603 56.100 -0.001 0.000 0.958 238 R CB 1.374 31.687 30.300 0.021 0.000 1.215 238 R HN 0.797 nan 8.270 nan 0.000 0.427 239 Y N 3.662 123.948 120.300 -0.024 0.000 2.359 239 Y HA 0.327 4.896 4.550 0.031 0.000 0.336 239 Y C 0.571 176.506 175.900 0.058 0.000 1.098 239 Y CA -0.490 57.624 58.100 0.024 0.000 1.272 239 Y CB 0.730 39.183 38.460 -0.011 0.000 1.112 239 Y HN 0.659 nan 8.280 nan 0.000 0.481 240 I N 3.047 123.523 120.570 -0.158 0.000 2.439 240 I HA -0.023 4.164 4.170 0.029 0.000 0.251 240 I C 1.758 177.725 176.117 -0.250 0.000 1.139 240 I CA 1.692 62.914 61.300 -0.131 0.000 1.438 240 I CB -0.114 37.852 38.000 -0.058 0.000 1.085 240 I HN 0.978 nan 8.210 nan 0.000 0.427 241 G N 0.789 109.224 108.800 -0.610 0.000 2.144 241 G HA2 -0.234 3.744 3.960 0.029 0.000 0.218 241 G HA3 -0.234 3.744 3.960 0.029 0.000 0.218 241 G C 0.366 175.169 174.900 -0.162 0.000 0.988 241 G CA 0.182 44.994 45.100 -0.480 0.000 0.659 241 G HN 0.394 nan 8.290 nan 0.000 0.522 242 S N -0.136 115.489 115.700 -0.125 0.000 2.659 242 S HA 0.614 5.102 4.470 0.029 0.000 0.312 242 S C 1.385 175.972 174.600 -0.022 0.000 1.114 242 S CA -0.048 58.136 58.200 -0.026 0.000 1.063 242 S CB 1.170 64.361 63.200 -0.014 0.000 0.996 242 S HN 0.584 nan 8.310 nan 0.000 0.478 243 L N 5.077 126.293 121.223 -0.012 0.000 1.997 243 L HA -0.121 4.236 4.340 0.029 0.000 0.216 243 L C 1.907 178.643 176.870 -0.222 0.000 1.074 243 L CA 2.152 56.890 54.840 -0.169 0.000 0.763 243 L CB -0.504 41.471 42.059 -0.141 0.000 0.890 243 L HN 0.697 nan 8.230 nan 0.000 0.434 244 V N -0.023 119.769 119.914 -0.205 0.000 2.295 244 V HA -0.291 3.846 4.120 0.029 0.000 0.246 244 V C 2.776 178.753 176.094 -0.195 0.000 1.049 244 V CA 1.765 63.866 62.300 -0.332 0.000 1.024 244 V CB -1.043 30.605 31.823 -0.292 0.000 0.648 244 V HN 0.599 nan 8.190 nan 0.000 0.447 245 A N -0.323 122.454 122.820 -0.072 0.000 1.877 245 A HA -0.237 4.100 4.320 0.029 0.000 0.216 245 A C 2.063 179.688 177.584 0.067 0.000 1.186 245 A CA 1.932 53.980 52.037 0.017 0.000 0.620 245 A CB -0.588 18.424 19.000 0.021 0.000 0.822 245 A HN 0.546 nan 8.150 nan 0.000 0.443 246 D N -1.266 119.163 120.400 0.048 0.000 2.117 246 D HA -0.113 4.545 4.640 0.029 0.000 0.198 246 D C 1.679 178.048 176.300 0.114 0.000 0.982 246 D CA 1.177 55.246 54.000 0.115 0.000 0.828 246 D CB -0.330 40.617 40.800 0.245 0.000 0.967 246 D HN 0.484 nan 8.370 nan 0.000 0.464 247 F N 1.148 121.024 119.950 -0.122 0.000 2.102 247 F HA -0.237 4.306 4.527 0.028 0.000 0.298 247 F C 2.489 178.264 175.800 -0.042 0.000 1.105 247 F CA 1.698 59.630 58.000 -0.113 0.000 1.239 247 F CB -0.235 38.613 39.000 -0.254 0.000 0.991 247 F HN -0.016 nan 8.300 nan 0.000 0.474 248 H N 0.229 119.349 119.070 0.083 0.000 2.319 248 H HA -0.161 4.413 4.556 0.031 0.000 0.299 248 H C 2.583 177.904 175.328 -0.011 0.000 1.092 248 H CA 2.382 58.481 56.048 0.086 0.000 1.302 248 H CB -0.335 29.488 29.762 0.102 0.000 1.373 248 H HN 0.210 nan 8.280 nan 0.000 0.497 249 R N -0.022 120.481 120.500 0.006 0.000 2.073 249 R HA -0.144 4.213 4.340 0.029 0.000 0.234 249 R C 1.653 177.892 176.300 -0.102 0.000 1.134 249 R CA 1.740 57.807 56.100 -0.055 0.000 0.952 249 R CB -0.109 30.210 30.300 0.031 0.000 0.850 249 R HN 0.379 nan 8.270 nan 0.000 0.433 250 N N 1.001 119.656 118.700 -0.075 0.000 2.289 250 N HA -0.167 4.591 4.740 0.029 0.000 0.184 250 N C 1.579 177.027 175.510 -0.102 0.000 1.016 250 N CA 0.768 53.794 53.050 -0.039 0.000 0.872 250 N CB -0.297 38.202 38.487 0.021 0.000 0.973 250 N HN 0.200 nan 8.380 nan 0.000 0.433 251 L N 0.583 121.569 121.223 -0.394 0.000 2.056 251 L HA 0.041 4.398 4.340 0.029 0.000 0.207 251 L C 1.792 178.342 176.870 -0.534 0.000 1.078 251 L CA 1.349 55.700 54.840 -0.814 0.000 0.749 251 L CB -0.547 41.045 42.059 -0.779 0.000 0.901 251 L HN 0.088 nan 8.230 nan 0.000 0.433 252 L N -0.886 120.115 121.223 -0.370 0.000 2.131 252 L HA -0.054 4.303 4.340 0.029 0.000 0.206 252 L C 2.056 178.841 176.870 -0.141 0.000 1.087 252 L CA 0.792 55.475 54.840 -0.262 0.000 0.767 252 L CB -0.373 41.523 42.059 -0.273 0.000 0.917 252 L HN 0.150 nan 8.230 nan 0.000 0.441 253 K N -0.162 120.181 120.400 -0.095 0.000 2.355 253 K HA 0.321 4.659 4.320 0.029 0.000 0.198 253 K C 0.495 177.107 176.600 0.020 0.000 1.039 253 K CA 0.641 56.911 56.287 -0.029 0.000 1.075 253 K CB 0.906 33.395 32.500 -0.018 0.000 0.870 253 K HN 0.230 nan 8.250 nan 0.000 0.540 254 G N 0.281 109.116 108.800 0.058 0.000 2.719 254 G HA2 0.215 4.192 3.960 0.029 0.000 0.686 254 G HA3 0.215 4.192 3.960 0.029 0.000 0.686 254 G C -0.043 174.900 174.900 0.071 0.000 1.201 254 G CA -0.360 44.822 45.100 0.136 0.000 0.768 254 G HN 0.512 nan 8.290 nan 0.000 0.629 255 G N -0.438 108.386 108.800 0.039 0.000 2.356 255 G HA2 0.596 4.574 3.960 0.029 0.000 0.288 255 G HA3 0.596 4.574 3.960 0.029 0.000 0.288 255 G C -1.260 173.609 174.900 -0.051 0.000 1.302 255 G CA 0.040 45.126 45.100 -0.024 0.000 0.887 255 G HN 2.081 nan 8.290 nan 0.000 0.521 256 I N -0.460 120.115 120.570 0.008 0.000 2.722 256 I HA 0.739 4.926 4.170 0.029 0.000 0.295 256 I C -1.720 174.500 176.117 0.172 0.000 1.161 256 I CA -1.290 60.031 61.300 0.037 0.000 1.032 256 I CB 2.169 40.173 38.000 0.007 0.000 1.244 256 I HN 0.794 nan 8.210 nan 0.000 0.421 257 Y N 7.558 127.884 120.300 0.042 0.000 2.352 257 Y HA 0.737 5.305 4.550 0.030 0.000 0.339 257 Y C -1.827 174.114 175.900 0.067 0.000 0.992 257 Y CA -0.661 57.504 58.100 0.108 0.000 1.100 257 Y CB 1.416 39.965 38.460 0.149 0.000 1.192 257 Y HN 0.444 nan 8.280 nan 0.000 0.458 258 L N 7.220 128.198 121.223 -0.408 0.000 2.381 258 L HA 0.379 4.736 4.340 0.029 0.000 0.274 258 L C -1.578 174.938 176.870 -0.590 0.000 0.988 258 L CA -0.739 53.890 54.840 -0.352 0.000 0.824 258 L CB 1.692 43.730 42.059 -0.035 0.000 1.263 258 L HN 0.621 nan 8.230 nan 0.000 0.410 259 Y N 4.345 124.313 120.300 -0.554 0.000 2.609 259 Y HA 0.529 5.096 4.550 0.028 0.000 0.350 259 Y C -2.620 173.057 175.900 -0.371 0.000 1.050 259 Y CA -2.546 55.367 58.100 -0.311 0.000 1.290 259 Y CB 1.149 39.615 38.460 0.011 0.000 1.094 259 Y HN 0.431 nan 8.280 nan 0.000 0.583 260 P HA 0.252 nan 4.420 nan 0.000 0.277 260 P C -0.439 176.978 177.300 0.195 0.000 1.276 260 P CA -0.288 62.761 63.100 -0.085 0.000 0.788 260 P CB 0.741 32.304 31.700 -0.227 0.000 1.114 261 S N -1.274 114.564 115.700 0.230 0.000 2.632 261 S HA 0.691 5.178 4.470 0.029 0.000 0.267 261 S C -0.004 174.787 174.600 0.319 0.000 1.276 261 S CA -0.184 58.176 58.200 0.268 0.000 0.998 261 S CB 0.126 63.451 63.200 0.207 0.000 0.953 261 S HN 0.712 nan 8.310 nan 0.000 0.547 262 T N -3.594 111.127 114.554 0.278 0.000 2.787 262 T HA 0.719 5.087 4.350 0.029 0.000 0.297 262 T C 0.937 175.710 174.700 0.123 0.000 1.221 262 T CA -0.457 61.767 62.100 0.207 0.000 1.006 262 T CB 0.839 69.829 68.868 0.202 0.000 1.328 262 T HN 0.890 nan 8.240 nan 0.000 0.509 263 A N 0.808 123.664 122.820 0.059 0.000 1.940 263 A HA 0.036 4.373 4.320 0.029 0.000 0.219 263 A C 2.365 179.941 177.584 -0.013 0.000 1.176 263 A CA 2.197 54.249 52.037 0.025 0.000 0.631 263 A CB -1.424 17.578 19.000 0.004 0.000 0.814 263 A HN 0.809 nan 8.150 nan 0.000 0.446 264 S N -0.972 114.692 115.700 -0.059 0.000 2.428 264 S HA -0.030 4.458 4.470 0.029 0.000 0.230 264 S C 0.462 174.816 174.600 -0.410 0.000 1.014 264 S CA 0.603 58.664 58.200 -0.232 0.000 0.957 264 S CB -0.155 62.875 63.200 -0.283 0.000 0.784 264 S HN 0.704 nan 8.310 nan 0.000 0.499 265 H N -0.385 118.744 119.070 0.098 0.000 2.488 265 H HA 0.264 4.838 4.556 0.029 0.000 0.237 265 H C -2.381 173.012 175.328 0.107 0.000 1.395 265 H CA -1.851 54.257 56.048 0.101 0.000 1.491 265 H CB 0.851 30.691 29.762 0.129 0.000 1.567 265 H HN 0.123 nan 8.280 nan 0.000 0.508 266 P HA -0.123 nan 4.420 nan 0.000 0.218 266 P C 0.136 177.516 177.300 0.133 0.000 1.146 266 P CA 1.448 64.624 63.100 0.126 0.000 0.813 266 P CB 0.388 32.139 31.700 0.085 0.000 0.778 267 D N -1.465 119.018 120.400 0.139 0.000 2.696 267 D HA 0.433 5.090 4.640 0.029 0.000 0.269 267 D C 0.474 176.841 176.300 0.112 0.000 1.319 267 D CA 0.072 54.142 54.000 0.116 0.000 0.826 267 D CB 0.189 41.042 40.800 0.088 0.000 1.086 267 D HN 0.030 nan 8.370 nan 0.000 0.481 268 G N 0.952 109.842 108.800 0.151 0.000 2.712 268 G HA2 -0.267 3.710 3.960 0.029 0.000 0.683 268 G HA3 -0.267 3.710 3.960 0.029 0.000 0.683 268 G C 0.197 175.109 174.900 0.020 0.000 1.320 268 G CA -0.311 44.859 45.100 0.118 0.000 0.847 268 G HN 0.195 nan 8.290 nan 0.000 0.553 269 K N -0.892 119.408 120.400 -0.166 0.000 2.329 269 K HA 0.335 4.672 4.320 0.029 0.000 0.198 269 K C 1.348 177.701 176.600 -0.411 0.000 1.085 269 K CA -0.207 55.799 56.287 -0.470 0.000 0.961 269 K CB -0.017 32.064 32.500 -0.698 0.000 0.971 269 K HN 0.503 nan 8.250 nan 0.000 0.502 270 L N 3.371 124.339 121.223 -0.426 0.000 2.483 270 L HA 0.095 4.453 4.340 0.029 0.000 0.276 270 L C 0.262 177.013 176.870 -0.199 0.000 1.213 270 L CA -0.415 54.238 54.840 -0.311 0.000 0.843 270 L CB 0.331 42.213 42.059 -0.295 0.000 1.107 270 L HN 0.152 nan 8.230 nan 0.000 0.487 271 R N 2.300 122.715 120.500 -0.143 0.000 2.347 271 R HA 0.060 4.418 4.340 0.029 0.000 0.304 271 R C 0.796 177.006 176.300 -0.150 0.000 1.072 271 R CA -0.442 55.617 56.100 -0.068 0.000 0.980 271 R CB 0.657 31.013 30.300 0.094 0.000 0.986 271 R HN 0.508 nan 8.270 nan 0.000 0.448 272 L N 4.311 125.448 121.223 -0.143 0.000 2.046 272 L HA -0.151 4.206 4.340 0.029 0.000 0.208 272 L C 1.715 178.469 176.870 -0.194 0.000 1.077 272 L CA 1.916 56.657 54.840 -0.166 0.000 0.747 272 L CB -0.234 41.762 42.059 -0.105 0.000 0.896 272 L HN 0.626 nan 8.230 nan 0.000 0.432 273 L N -2.284 118.775 121.223 -0.273 0.000 2.162 273 L HA -0.108 4.249 4.340 0.029 0.000 0.205 273 L C 2.194 178.844 176.870 -0.365 0.000 1.086 273 L CA 0.931 55.550 54.840 -0.369 0.000 0.778 273 L CB -0.684 41.017 42.059 -0.596 0.000 0.928 273 L HN 0.240 nan 8.230 nan 0.000 0.446 274 Y N -0.296 119.958 120.300 -0.078 0.000 2.517 274 Y HA 0.029 4.597 4.550 0.029 0.000 0.281 274 Y C 2.045 177.882 175.900 -0.105 0.000 1.125 274 Y CA 0.207 58.267 58.100 -0.068 0.000 1.283 274 Y CB 0.298 38.708 38.460 -0.083 0.000 1.042 274 Y HN 0.186 nan 8.280 nan 0.000 0.547 275 E N -1.933 118.228 120.200 -0.064 0.000 2.905 275 E HA -0.007 4.361 4.350 0.029 0.000 0.197 275 E C 1.843 178.227 176.600 -0.360 0.000 1.016 275 E CA 0.554 56.842 56.400 -0.187 0.000 1.307 275 E CB -0.361 29.215 29.700 -0.207 0.000 1.255 275 E HN 0.198 nan 8.360 nan 0.000 0.527 276 C N 1.953 120.935 119.300 -0.530 0.000 2.413 276 C HA -0.076 4.401 4.460 0.029 0.000 0.277 276 C C 2.443 177.256 174.990 -0.295 0.000 1.228 276 C CA 0.798 59.316 59.018 -0.833 0.000 1.731 276 C CB -1.060 26.235 27.740 -0.741 0.000 2.042 276 C HN 0.431 nan 8.230 nan 0.000 0.468 277 N N 1.002 119.615 118.700 -0.145 0.000 2.043 277 N HA -0.036 4.722 4.740 0.029 0.000 0.193 277 N C -1.485 174.048 175.510 0.039 0.000 1.037 277 N CA 1.168 54.213 53.050 -0.009 0.000 0.851 277 N CB -1.843 36.654 38.487 0.018 0.000 1.027 277 N HN 0.444 nan 8.380 nan 0.000 0.422 281 F N 1.519 121.532 119.950 0.106 0.000 2.102 281 F HA -0.123 4.422 4.527 0.030 0.000 0.298 281 F C 1.930 177.787 175.800 0.094 0.000 1.105 281 F CA 1.831 59.870 58.000 0.065 0.000 1.239 281 F CB -0.018 38.978 39.000 -0.006 0.000 0.991 281 F HN 0.234 nan 8.300 nan 0.000 0.474 282 L N 0.293 121.595 121.223 0.132 0.000 2.017 282 L HA -0.243 4.114 4.340 0.029 0.000 0.208 282 L C 2.891 179.933 176.870 0.286 0.000 1.073 282 L CA 1.189 56.069 54.840 0.066 0.000 0.745 282 L CB -1.066 41.059 42.059 0.110 0.000 0.894 282 L HN 0.209 nan 8.230 nan 0.000 0.432 283 A N -0.179 122.947 122.820 0.511 0.000 1.883 283 A HA -0.242 4.095 4.320 0.029 0.000 0.217 283 A C 2.189 180.016 177.584 0.405 0.000 1.186 283 A CA 1.855 54.241 52.037 0.581 0.000 0.624 283 A CB -0.507 18.823 19.000 0.550 0.000 0.822 283 A HN 0.467 nan 8.150 nan 0.000 0.444 284 E N -0.678 119.701 120.200 0.299 0.000 2.110 284 E HA -0.183 4.185 4.350 0.029 0.000 0.193 284 E C 2.124 178.838 176.600 0.189 0.000 0.988 284 E CA 1.048 57.583 56.400 0.224 0.000 0.804 284 E CB -0.147 29.689 29.700 0.225 0.000 0.745 284 E HN 0.529 nan 8.360 nan 0.000 0.458 285 Q N -0.362 119.532 119.800 0.157 0.000 2.364 285 Q HA -0.047 4.310 4.340 0.029 0.000 0.207 285 Q C 1.587 177.606 176.000 0.031 0.000 0.970 285 Q CA 0.907 56.740 55.803 0.051 0.000 0.888 285 Q CB 0.124 28.794 28.738 -0.113 0.000 0.951 285 Q HN 0.193 nan 8.270 nan 0.000 0.469 286 A N -0.821 122.056 122.820 0.096 0.000 2.308 286 A HA 0.424 4.761 4.320 0.029 0.000 0.217 286 A C 1.326 179.053 177.584 0.238 0.000 1.216 286 A CA 0.750 52.830 52.037 0.071 0.000 0.864 286 A CB 0.114 19.055 19.000 -0.098 0.000 0.902 286 A HN 0.348 nan 8.150 nan 0.000 0.499 287 G N -1.943 106.993 108.800 0.228 0.000 2.157 287 G HA2 -0.023 3.955 3.960 0.029 0.000 0.239 287 G HA3 -0.023 3.955 3.960 0.029 0.000 0.239 287 G C 0.696 175.683 174.900 0.145 0.000 0.982 287 G CA 0.272 45.483 45.100 0.186 0.000 0.650 287 G HN 1.295 nan 8.290 nan 0.000 0.527 288 G N -0.778 108.120 108.800 0.162 0.000 2.583 288 G HA2 0.673 4.651 3.960 0.029 0.000 0.280 288 G HA3 0.673 4.651 3.960 0.029 0.000 0.280 288 G C -0.326 174.512 174.900 -0.103 0.000 1.376 288 G CA -0.006 44.941 45.100 -0.255 0.000 1.043 288 G HN 0.501 nan 8.290 nan 0.000 0.538 289 K N -1.418 118.873 120.400 -0.183 0.000 2.426 289 K HA 0.644 4.981 4.320 0.029 0.000 0.251 289 K C -1.421 175.150 176.600 -0.048 0.000 0.941 289 K CA -0.805 55.439 56.287 -0.072 0.000 0.808 289 K CB 2.149 34.591 32.500 -0.096 0.000 1.265 289 K HN 0.650 nan 8.250 nan 0.000 0.432 290 A N 1.913 124.752 122.820 0.031 0.000 2.411 290 A HA 0.512 4.849 4.320 0.029 0.000 0.285 290 A C -1.237 176.412 177.584 0.109 0.000 1.129 290 A CA -0.543 51.525 52.037 0.051 0.000 0.736 290 A CB 1.498 20.627 19.000 0.216 0.000 1.186 290 A HN 0.542 nan 8.150 nan 0.000 0.445 291 S N 0.872 116.630 115.700 0.098 0.000 2.632 291 S HA 0.597 5.084 4.470 0.029 0.000 0.289 291 S C -0.178 174.606 174.600 0.307 0.000 1.115 291 S CA 0.024 58.327 58.200 0.171 0.000 0.889 291 S CB 1.493 64.753 63.200 0.099 0.000 1.116 291 S HN 0.757 nan 8.310 nan 0.000 0.486 292 D N 0.329 120.906 120.400 0.294 0.000 2.340 292 D HA 0.303 4.960 4.640 0.029 0.000 0.217 292 D C 1.231 177.811 176.300 0.467 0.000 1.081 292 D CA 0.691 54.899 54.000 0.345 0.000 0.842 292 D CB -0.014 40.920 40.800 0.224 0.000 0.934 292 D HN 1.024 nan 8.370 nan 0.000 0.511 293 G N 0.442 109.461 108.800 0.364 0.000 2.278 293 G HA2 -0.279 3.699 3.960 0.029 0.000 0.210 293 G HA3 -0.279 3.699 3.960 0.029 0.000 0.210 293 G C 1.115 176.011 174.900 -0.007 0.000 1.000 293 G CA 0.214 45.347 45.100 0.055 0.000 0.635 293 G HN 0.407 nan 8.290 nan 0.000 0.495 294 K N 0.216 120.653 120.400 0.061 0.000 2.504 294 K HA 0.278 4.616 4.320 0.029 0.000 0.203 294 K C 0.646 177.266 176.600 0.033 0.000 1.350 294 K CA 0.812 57.117 56.287 0.029 0.000 0.953 294 K CB 1.007 33.532 32.500 0.041 0.000 1.243 294 K HN 0.644 nan 8.250 nan 0.000 0.534 295 E N 0.812 121.049 120.200 0.062 0.000 2.446 295 E HA 0.297 4.665 4.350 0.029 0.000 0.276 295 E C -1.152 175.494 176.600 0.076 0.000 0.969 295 E CA -1.082 55.351 56.400 0.055 0.000 0.800 295 E CB 1.578 31.307 29.700 0.048 0.000 1.341 295 E HN -0.111 nan 8.360 nan 0.000 0.460 296 R N 1.484 122.022 120.500 0.063 0.000 2.421 296 R HA 0.049 4.406 4.340 0.029 0.000 0.305 296 R C 1.012 177.369 176.300 0.095 0.000 1.039 296 R CA -0.260 55.886 56.100 0.077 0.000 1.003 296 R CB 0.272 30.605 30.300 0.055 0.000 0.959 296 R HN 0.610 nan 8.270 nan 0.000 0.427 297 I N 5.156 125.811 120.570 0.141 0.000 2.151 297 I HA -0.343 3.845 4.170 0.029 0.000 0.243 297 I C 1.911 178.086 176.117 0.097 0.000 1.080 297 I CA 1.551 62.943 61.300 0.154 0.000 1.339 297 I CB -0.679 37.481 38.000 0.266 0.000 1.039 297 I HN 0.775 nan 8.210 nan 0.000 0.409 298 L N 0.136 121.412 121.223 0.089 0.000 2.353 298 L HA -0.187 4.171 4.340 0.029 0.000 0.220 298 L C 1.340 178.224 176.870 0.024 0.000 1.133 298 L CA 0.896 55.762 54.840 0.043 0.000 0.798 298 L CB -0.505 41.566 42.059 0.020 0.000 0.922 298 L HN 0.224 nan 8.230 nan 0.000 0.445 299 D N -0.342 120.078 120.400 0.032 0.000 2.369 299 D HA 0.219 4.876 4.640 0.029 0.000 0.211 299 D C 0.778 177.090 176.300 0.020 0.000 1.077 299 D CA 0.137 54.150 54.000 0.020 0.000 0.842 299 D CB 0.440 41.252 40.800 0.021 0.000 0.947 299 D HN 0.205 nan 8.370 nan 0.000 0.509 300 I N 1.932 122.518 120.570 0.027 0.000 2.556 300 I HA -0.041 4.146 4.170 0.029 0.000 0.284 300 I C 0.492 176.611 176.117 0.004 0.000 1.114 300 I CA -0.174 61.138 61.300 0.021 0.000 1.418 300 I CB 0.934 38.951 38.000 0.028 0.000 1.394 300 I HN -0.248 nan 8.210 nan 0.000 0.552 301 I N 8.440 129.010 120.570 -0.001 0.000 2.379 301 I HA 0.227 4.414 4.170 0.029 0.000 0.290 301 I C -1.986 174.119 176.117 -0.020 0.000 1.063 301 I CA -2.247 59.044 61.300 -0.014 0.000 1.351 301 I CB -0.030 37.964 38.000 -0.010 0.000 1.410 301 I HN 0.203 nan 8.210 nan 0.000 0.505 302 P HA 0.123 nan 4.420 nan 0.000 0.268 302 P C 0.298 177.578 177.300 -0.033 0.000 1.205 302 P CA 0.107 63.179 63.100 -0.046 0.000 0.771 302 P CB 1.007 32.658 31.700 -0.080 0.000 0.858 303 E N 0.009 120.196 120.200 -0.022 0.000 2.244 303 E HA 0.056 4.424 4.350 0.029 0.000 0.196 303 E C 0.314 176.912 176.600 -0.003 0.000 0.939 303 E CA 0.603 56.998 56.400 -0.008 0.000 0.884 303 E CB 0.337 30.039 29.700 0.003 0.000 0.850 303 E HN 0.586 nan 8.360 nan 0.000 0.481 304 T N -3.014 111.539 114.554 -0.002 0.000 2.843 304 T HA 0.337 4.704 4.350 0.029 0.000 0.302 304 T C 0.713 175.413 174.700 -0.000 0.000 1.232 304 T CA -0.766 61.345 62.100 0.018 0.000 1.009 304 T CB 0.966 69.865 68.868 0.053 0.000 1.254 304 T HN -0.089 nan 8.240 nan 0.000 0.504 305 L N -0.144 121.095 121.223 0.025 0.000 2.079 305 L HA -0.057 4.300 4.340 0.029 0.000 0.210 305 L C 1.778 178.577 176.870 -0.118 0.000 1.081 305 L CA 1.539 56.341 54.840 -0.063 0.000 0.752 305 L CB -0.549 41.506 42.059 -0.006 0.000 0.896 305 L HN 0.783 nan 8.230 nan 0.000 0.433 306 H N -1.572 117.535 119.070 0.062 0.000 2.519 306 H HA 0.124 4.697 4.556 0.029 0.000 0.289 306 H C 0.497 175.848 175.328 0.038 0.000 1.040 306 H CA -0.368 55.742 56.048 0.102 0.000 1.165 306 H CB -0.085 29.730 29.762 0.088 0.000 1.462 306 H HN 0.268 nan 8.280 nan 0.000 0.555 307 Q N 1.753 121.595 119.800 0.070 0.000 2.304 307 Q HA 0.007 4.364 4.340 0.029 0.000 0.301 307 Q C -0.216 175.790 176.000 0.010 0.000 1.063 307 Q CA 0.253 56.076 55.803 0.034 0.000 0.947 307 Q CB 0.648 29.385 28.738 -0.003 0.000 1.201 307 Q HN 0.445 nan 8.270 nan 0.000 0.389 308 R N 2.095 122.605 120.500 0.017 0.000 2.691 308 R HA 0.691 5.049 4.340 0.029 0.000 0.259 308 R C -0.797 175.497 176.300 -0.009 0.000 1.048 308 R CA -0.901 55.191 56.100 -0.013 0.000 1.086 308 R CB 1.311 31.608 30.300 -0.004 0.000 1.166 308 R HN 0.506 nan 8.270 nan 0.000 0.526 309 R N -0.581 119.902 120.500 -0.028 0.000 2.634 309 R HA 0.226 4.584 4.340 0.029 0.000 0.263 309 R C -1.341 174.980 176.300 0.035 0.000 1.060 309 R CA -0.267 55.843 56.100 0.015 0.000 0.898 309 R CB 1.989 32.295 30.300 0.010 0.000 1.253 309 R HN 0.674 nan 8.270 nan 0.000 0.461 310 S N 2.634 118.386 115.700 0.086 0.000 2.579 310 S HA 0.415 4.902 4.470 0.029 0.000 0.275 310 S C -0.843 173.802 174.600 0.074 0.000 1.345 310 S CA 0.144 58.379 58.200 0.057 0.000 1.031 310 S CB 0.187 63.468 63.200 0.136 0.000 0.892 310 S HN 0.399 nan 8.310 nan 0.000 0.529 311 F N 2.274 121.974 119.950 -0.417 0.000 2.573 311 F HA 0.549 5.093 4.527 0.028 0.000 0.316 311 F C -1.829 173.592 175.800 -0.631 0.000 1.148 311 F CA -1.046 56.776 58.000 -0.297 0.000 0.940 311 F CB 0.996 39.983 39.000 -0.021 0.000 1.214 311 F HN 0.496 nan 8.300 nan 0.000 0.448 312 F N 6.334 126.144 119.950 -0.233 0.000 2.539 312 F HA 0.662 5.206 4.527 0.029 0.000 0.328 312 F C -0.910 174.617 175.800 -0.455 0.000 1.148 312 F CA -1.130 56.706 58.000 -0.273 0.000 0.940 312 F CB 1.926 40.811 39.000 -0.191 0.000 1.194 312 F HN 0.244 nan 8.300 nan 0.000 0.438 313 V N 2.882 122.628 119.914 -0.280 0.000 2.888 313 V HA 0.994 5.131 4.120 0.029 0.000 0.309 313 V C -0.396 175.611 176.094 -0.145 0.000 1.114 313 V CA 0.339 62.480 62.300 -0.266 0.000 0.940 313 V CB 1.606 33.187 31.823 -0.404 0.000 1.021 313 V HN 1.084 nan 8.190 nan 0.000 0.426 314 G N 4.628 113.256 108.800 -0.288 0.000 2.347 314 G HA2 0.009 3.986 3.960 0.029 0.000 0.224 314 G HA3 0.009 3.986 3.960 0.029 0.000 0.224 314 G C -0.931 173.397 174.900 -0.954 0.000 1.318 314 G CA -0.427 44.338 45.100 -0.559 0.000 1.016 314 G HN 0.933 nan 8.290 nan 0.000 0.469 315 N N 1.634 119.844 118.700 -0.816 0.000 2.356 315 N HA 0.242 4.999 4.740 0.029 0.000 0.252 315 N C 1.329 176.577 175.510 -0.437 0.000 1.241 315 N CA 0.768 53.446 53.050 -0.619 0.000 0.861 315 N CB 0.929 39.210 38.487 -0.342 0.000 1.075 315 N HN 0.649 nan 8.380 nan 0.000 0.461 316 D N 1.184 121.417 120.400 -0.278 0.000 2.123 316 D HA -0.216 4.442 4.640 0.029 0.000 0.196 316 D C 0.531 176.770 176.300 -0.101 0.000 0.992 316 D CA 1.488 55.394 54.000 -0.156 0.000 0.833 316 D CB -0.806 39.955 40.800 -0.065 0.000 0.954 316 D HN 0.827 nan 8.370 nan 0.000 0.455 320 E N 1.126 121.226 120.200 -0.167 0.000 2.110 320 E HA -0.221 4.147 4.350 0.029 0.000 0.193 320 E C 1.501 178.008 176.600 -0.154 0.000 0.988 320 E CA 1.715 58.041 56.400 -0.125 0.000 0.804 320 E CB -0.027 29.639 29.700 -0.056 0.000 0.745 320 E HN 0.602 nan 8.360 nan 0.000 0.458 321 D N 0.228 120.542 120.400 -0.144 0.000 2.117 321 D HA -0.131 4.526 4.640 0.029 0.000 0.197 321 D C 2.087 178.262 176.300 -0.209 0.000 0.987 321 D CA 0.825 54.746 54.000 -0.131 0.000 0.829 321 D CB -0.210 40.617 40.800 0.045 0.000 0.961 321 D HN 0.021 nan 8.370 nan 0.000 0.460 322 V N 1.322 120.905 119.914 -0.552 0.000 2.287 322 V HA -0.238 3.899 4.120 0.029 0.000 0.248 322 V C 2.296 178.149 176.094 -0.400 0.000 1.053 322 V CA 1.700 63.580 62.300 -0.700 0.000 1.027 322 V CB -0.454 30.765 31.823 -1.006 0.000 0.646 322 V HN 0.208 nan 8.190 nan 0.000 0.447 323 E N -0.314 119.684 120.200 -0.336 0.000 2.110 323 E HA -0.261 4.106 4.350 0.029 0.000 0.193 323 E C 2.430 178.936 176.600 -0.155 0.000 0.988 323 E CA 1.300 57.565 56.400 -0.224 0.000 0.804 323 E CB -0.205 29.395 29.700 -0.166 0.000 0.745 323 E HN 0.463 nan 8.360 nan 0.000 0.458 324 R N 0.227 120.625 120.500 -0.170 0.000 2.073 324 R HA -0.135 4.223 4.340 0.029 0.000 0.234 324 R C 2.049 178.239 176.300 -0.184 0.000 1.134 324 R CA 1.262 57.240 56.100 -0.203 0.000 0.952 324 R CB -0.233 29.890 30.300 -0.295 0.000 0.850 324 R HN 0.122 nan 8.270 nan 0.000 0.433 325 F N 0.679 120.572 119.950 -0.095 0.000 2.171 325 F HA -0.138 4.407 4.527 0.029 0.000 0.300 325 F C 2.150 178.009 175.800 0.098 0.000 1.090 325 F CA 1.119 59.155 58.000 0.060 0.000 1.293 325 F CB -0.052 38.948 39.000 -0.001 0.000 1.013 325 F HN 0.032 nan 8.300 nan 0.000 0.486 326 I N -0.519 120.118 120.570 0.111 0.000 2.394 326 I HA -0.247 3.941 4.170 0.029 0.000 0.251 326 I C 2.338 178.480 176.117 0.041 0.000 1.136 326 I CA 1.109 62.443 61.300 0.057 0.000 1.425 326 I CB -0.329 37.635 38.000 -0.061 0.000 1.079 326 I HN 0.058 nan 8.210 nan 0.000 0.425 327 R N 0.618 121.108 120.500 -0.016 0.000 2.090 327 R HA -0.114 4.244 4.340 0.029 0.000 0.228 327 R C 1.994 178.241 176.300 -0.089 0.000 1.110 327 R CA 1.151 57.220 56.100 -0.052 0.000 0.973 327 R CB -0.191 30.060 30.300 -0.082 0.000 0.869 327 R HN 0.458 nan 8.270 nan 0.000 0.440 328 E N -0.486 119.641 120.200 -0.122 0.000 2.208 328 E HA -0.069 4.299 4.350 0.029 0.000 0.193 328 E C -0.231 176.030 176.600 -0.564 0.000 0.988 328 E CA 0.725 56.915 56.400 -0.350 0.000 0.828 328 E CB 0.234 29.674 29.700 -0.434 0.000 0.763 328 E HN 0.172 nan 8.360 nan 0.000 0.478 329 F N 0.606 120.571 119.950 0.025 0.000 2.660 329 F HA 0.229 4.774 4.527 0.029 0.000 0.352 329 F C -1.838 173.980 175.800 0.029 0.000 1.257 329 F CA -2.065 55.961 58.000 0.043 0.000 1.200 329 F CB 1.510 40.562 39.000 0.086 0.000 1.473 329 F HN -0.110 nan 8.300 nan 0.000 0.561 330 P HA -0.087 nan 4.420 nan 0.000 0.226 330 P C -0.122 177.228 177.300 0.083 0.000 1.153 330 P CA 0.789 63.934 63.100 0.076 0.000 0.777 330 P CB 0.311 32.028 31.700 0.029 0.000 0.794 331 D N 0.289 120.747 120.400 0.097 0.000 2.382 331 D HA 0.319 4.976 4.640 0.029 0.000 0.240 331 D C 0.671 177.019 176.300 0.080 0.000 1.146 331 D CA 0.220 54.268 54.000 0.080 0.000 0.897 331 D CB 0.480 41.327 40.800 0.078 0.000 1.197 331 D HN 0.119 nan 8.370 nan 0.000 0.432 332 A N 0.000 122.860 122.820 0.067 0.000 2.254 332 A HA 0.000 4.337 4.320 0.029 0.000 0.244 332 A CA 0.000 52.079 52.037 0.070 0.000 0.836 332 A CB 0.000 19.044 19.000 0.073 0.000 0.831 332 A HN 0.000 nan 8.150 nan 0.000 0.486