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 2r7a_1_B DATA FIRST_RESID 22 DATA SEQUENCE AAERIVVAGG SLTELIYAMG AGERVVGVDE TTSYPPETAK LPHIGYWKQL DATA SEQUENCE SSEGILSLRP DSVITWQDAG PQIVLDQLRA QKVNVVTLPR VPATLEQMYA DATA SEQUENCE NIRQLAKTLQ VPEQGDALVT QINQRLERVQ QNVAAKKAPV KAMFILSAGG DATA SEQUENCE SAPQVAGKGS VADAILSLAG AENVATHQQY KSYSAESLIA ANPEVIVVTS DATA SEQUENCE QMVDGDINRL RSIAGITHTA AWKNQRIITV DQNLILGMGP RIADVVESLH DATA SEQUENCE QQLWPQ 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 22 A HA 0.000 nan 4.320 nan 0.000 0.244 22 A C 0.000 177.572 177.584 -0.021 0.000 1.274 22 A CA 0.000 52.027 52.037 -0.016 0.000 0.836 22 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 23 A N 0.285 123.090 122.820 -0.024 0.000 2.286 23 A HA 0.621 4.942 4.320 0.002 0.000 0.286 23 A C 0.346 177.911 177.584 -0.032 0.000 1.097 23 A CA 0.068 52.087 52.037 -0.032 0.000 0.821 23 A CB 0.265 19.242 19.000 -0.039 0.000 1.076 23 A HN 0.625 nan 8.150 nan 0.000 0.490 24 E N 0.574 120.752 120.200 -0.037 0.000 2.398 24 E HA 0.176 4.528 4.350 0.002 0.000 0.263 24 E C -0.505 176.071 176.600 -0.040 0.000 1.046 24 E CA -0.102 56.276 56.400 -0.037 0.000 0.908 24 E CB 0.402 30.078 29.700 -0.041 0.000 0.963 24 E HN 0.517 nan 8.360 nan 0.000 0.431 25 R N 4.186 124.666 120.500 -0.033 0.000 2.265 25 R HA 0.435 4.777 4.340 0.002 0.000 0.328 25 R C -0.597 175.682 176.300 -0.035 0.000 0.969 25 R CA -0.416 55.665 56.100 -0.032 0.000 0.832 25 R CB 0.882 31.169 30.300 -0.021 0.000 1.139 25 R HN 0.485 nan 8.270 nan 0.000 0.457 26 I N 2.721 123.265 120.570 -0.044 0.000 2.474 26 I HA 0.374 4.545 4.170 0.002 0.000 0.294 26 I C -0.422 175.672 176.117 -0.039 0.000 1.005 26 I CA -1.238 60.033 61.300 -0.047 0.000 1.113 26 I CB 2.288 40.248 38.000 -0.067 0.000 1.289 26 I HN 0.198 nan 8.210 nan 0.000 0.436 27 V N 6.618 126.511 119.914 -0.035 0.000 2.448 27 V HA 0.395 4.516 4.120 0.002 0.000 0.295 27 V C -0.133 175.936 176.094 -0.042 0.000 1.025 27 V CA -0.615 61.667 62.300 -0.030 0.000 0.859 27 V CB 2.062 33.876 31.823 -0.017 0.000 0.988 27 V HN 0.397 nan 8.190 nan 0.000 0.431 28 V N 3.797 123.681 119.914 -0.049 0.000 2.483 28 V HA 0.837 4.958 4.120 0.002 0.000 0.295 28 V C 0.276 176.335 176.094 -0.059 0.000 1.035 28 V CA -0.547 61.709 62.300 -0.072 0.000 0.896 28 V CB 1.754 33.536 31.823 -0.069 0.000 0.986 28 V HN 0.956 nan 8.190 nan 0.000 0.447 29 A N 3.151 125.931 122.820 -0.066 0.000 2.363 29 A HA 0.881 5.203 4.320 0.002 0.000 0.296 29 A C 0.181 177.751 177.584 -0.024 0.000 1.237 29 A CA -0.003 52.054 52.037 0.034 0.000 0.773 29 A CB 0.885 19.965 19.000 0.133 0.000 1.153 29 A HN 1.953 nan 8.150 nan 0.000 0.473 30 G N 1.066 109.902 108.800 0.061 0.000 3.084 30 G HA2 0.391 4.353 3.960 0.002 0.000 0.543 30 G HA3 0.391 4.353 3.960 0.002 0.000 0.543 30 G C 0.695 175.622 174.900 0.045 0.000 1.239 30 G CA -0.063 45.061 45.100 0.041 0.000 1.190 30 G HN 1.577 nan 8.290 nan 0.000 0.549 31 G N 1.168 110.064 108.800 0.159 0.000 2.505 31 G HA2 -0.169 3.792 3.960 0.002 0.000 0.220 31 G HA3 -0.169 3.792 3.960 0.002 0.000 0.220 31 G C 2.076 177.042 174.900 0.110 0.000 1.145 31 G CA 2.205 47.379 45.100 0.123 0.000 0.761 31 G HN 1.185 nan 8.290 nan 0.000 0.571 32 S N 0.246 116.043 115.700 0.161 0.000 2.382 32 S HA 0.028 4.499 4.470 0.002 0.000 0.228 32 S C 2.281 176.920 174.600 0.066 0.000 1.027 32 S CA 0.778 59.073 58.200 0.159 0.000 0.991 32 S CB -0.176 63.189 63.200 0.275 0.000 0.823 32 S HN 0.335 nan 8.310 nan 0.000 0.469 33 L N 0.861 122.033 121.223 -0.085 0.000 2.109 33 L HA -0.082 4.259 4.340 0.002 0.000 0.207 33 L C 2.608 179.427 176.870 -0.085 0.000 1.086 33 L CA 1.043 55.746 54.840 -0.228 0.000 0.760 33 L CB -1.049 40.678 42.059 -0.553 0.000 0.910 33 L HN 0.290 nan 8.230 nan 0.000 0.437 34 T N -0.654 113.882 114.554 -0.030 0.000 2.708 34 T HA -0.187 4.165 4.350 0.002 0.000 0.266 34 T C 1.727 176.517 174.700 0.150 0.000 1.037 34 T CA 1.315 63.452 62.100 0.063 0.000 1.146 34 T CB -0.148 68.739 68.868 0.031 0.000 0.865 34 T HN 0.376 nan 8.240 nan 0.000 0.435 35 E N 0.749 121.018 120.200 0.115 0.000 2.085 35 E HA -0.084 4.267 4.350 0.002 0.000 0.194 35 E C 2.268 178.957 176.600 0.149 0.000 0.994 35 E CA 0.850 57.344 56.400 0.156 0.000 0.801 35 E CB -0.315 29.491 29.700 0.175 0.000 0.743 35 E HN 0.432 nan 8.360 nan 0.000 0.453 36 L N 0.647 121.927 121.223 0.094 0.000 2.017 36 L HA -0.213 4.128 4.340 0.002 0.000 0.208 36 L C 2.521 179.421 176.870 0.050 0.000 1.073 36 L CA 1.063 55.941 54.840 0.062 0.000 0.745 36 L CB -0.456 41.615 42.059 0.021 0.000 0.894 36 L HN 0.172 nan 8.230 nan 0.000 0.432 37 I N -1.445 119.146 120.570 0.036 0.000 2.208 37 I HA -0.341 3.830 4.170 0.002 0.000 0.245 37 I C 2.421 178.511 176.117 -0.045 0.000 1.097 37 I CA 1.657 62.941 61.300 -0.027 0.000 1.363 37 I CB -0.380 37.578 38.000 -0.070 0.000 1.051 37 I HN 0.151 nan 8.210 nan 0.000 0.413 38 Y N 0.582 120.864 120.300 -0.030 0.000 2.263 38 Y HA -0.109 4.442 4.550 0.002 0.000 0.292 38 Y C 2.616 178.507 175.900 -0.015 0.000 1.130 38 Y CA 1.170 59.252 58.100 -0.030 0.000 1.179 38 Y CB -0.546 37.888 38.460 -0.045 0.000 0.998 38 Y HN 0.095 nan 8.280 nan 0.000 0.532 39 A N -0.336 122.579 122.820 0.158 0.000 2.019 39 A HA -0.161 4.160 4.320 0.002 0.000 0.219 39 A C 1.924 179.537 177.584 0.048 0.000 1.164 39 A CA 1.478 53.576 52.037 0.101 0.000 0.644 39 A CB -0.633 18.426 19.000 0.099 0.000 0.805 39 A HN 0.443 nan 8.150 nan 0.000 0.449 40 M N -1.007 118.606 119.600 0.022 0.000 2.453 40 M HA 0.218 4.699 4.480 0.002 0.000 0.239 40 M C 1.109 177.391 176.300 -0.030 0.000 1.151 40 M CA 0.589 55.885 55.300 -0.008 0.000 0.989 40 M CB 0.248 32.837 32.600 -0.017 0.000 1.548 40 M HN 0.570 nan 8.290 nan 0.000 0.479 41 G N 1.027 109.806 108.800 -0.036 0.000 2.147 41 G HA2 -0.241 3.720 3.960 0.002 0.000 0.244 41 G HA3 -0.241 3.720 3.960 0.002 0.000 0.244 41 G C 0.397 175.234 174.900 -0.105 0.000 1.005 41 G CA 0.267 45.331 45.100 -0.059 0.000 0.713 41 G HN 0.621 nan 8.290 nan 0.000 0.515 42 A N -0.355 122.369 122.820 -0.160 0.000 2.564 42 A HA 0.693 5.015 4.320 0.002 0.000 0.279 42 A C 2.066 179.449 177.584 -0.336 0.000 1.232 42 A CA 1.266 53.189 52.037 -0.190 0.000 0.950 42 A CB 0.022 18.934 19.000 -0.147 0.000 1.138 42 A HN 1.430 nan 8.150 nan 0.000 0.526 43 G N 0.955 109.439 108.800 -0.527 0.000 2.498 43 G HA2 -0.178 3.783 3.960 0.002 0.000 0.219 43 G HA3 -0.178 3.783 3.960 0.002 0.000 0.219 43 G C 1.254 175.801 174.900 -0.589 0.000 1.119 43 G CA 1.107 45.544 45.100 -1.106 0.000 0.766 43 G HN 0.640 nan 8.290 nan 0.000 0.552 44 E N 1.364 121.389 120.200 -0.291 0.000 2.347 44 E HA -0.100 4.251 4.350 0.002 0.000 0.196 44 E C 2.012 178.534 176.600 -0.129 0.000 1.008 44 E CA 0.382 56.692 56.400 -0.150 0.000 0.852 44 E CB -0.364 29.280 29.700 -0.095 0.000 0.783 44 E HN 0.463 nan 8.360 nan 0.000 0.505 45 R N 0.564 120.964 120.500 -0.166 0.000 2.246 45 R HA 0.180 4.521 4.340 0.002 0.000 0.199 45 R C 0.507 176.744 176.300 -0.105 0.000 0.984 45 R CA 0.179 56.208 56.100 -0.118 0.000 1.015 45 R CB 0.305 30.535 30.300 -0.116 0.000 0.930 45 R HN -0.055 nan 8.270 nan 0.000 0.475 46 V N 2.606 122.436 119.914 -0.139 0.000 2.470 46 V HA -0.015 4.106 4.120 0.002 0.000 0.276 46 V C 1.208 177.298 176.094 -0.007 0.000 1.040 46 V CA 0.171 62.431 62.300 -0.066 0.000 1.008 46 V CB 1.339 33.140 31.823 -0.037 0.000 0.990 46 V HN 0.148 nan 8.190 nan 0.000 0.477 47 V N 1.864 121.773 119.914 -0.007 0.000 3.477 47 V HA 0.737 4.858 4.120 0.002 0.000 0.297 47 V C 0.634 176.732 176.094 0.007 0.000 1.433 47 V CA 0.618 62.920 62.300 0.004 0.000 1.052 47 V CB 0.256 32.076 31.823 -0.004 0.000 0.895 47 V HN 0.906 nan 8.190 nan 0.000 0.438 48 G N -0.031 108.767 108.800 -0.004 0.000 2.702 48 G HA2 0.617 4.578 3.960 0.002 0.000 0.296 48 G HA3 0.617 4.578 3.960 0.002 0.000 0.296 48 G C -1.321 173.545 174.900 -0.057 0.000 1.463 48 G CA 0.147 45.235 45.100 -0.021 0.000 0.890 48 G HN 1.056 nan 8.290 nan 0.000 0.534 49 V N -1.578 118.257 119.914 -0.133 0.000 3.119 49 V HA 0.921 5.043 4.120 0.002 0.000 0.311 49 V C -0.665 175.313 176.094 -0.193 0.000 1.259 49 V CA -0.780 61.408 62.300 -0.187 0.000 1.067 49 V CB 1.902 33.538 31.823 -0.312 0.000 1.123 49 V HN 0.937 nan 8.190 nan 0.000 0.463 50 D N -1.042 119.264 120.400 -0.157 0.000 2.487 50 D HA 0.320 4.962 4.640 0.002 0.000 0.262 50 D C 0.463 176.681 176.300 -0.136 0.000 1.130 50 D CA -0.458 53.478 54.000 -0.107 0.000 1.038 50 D CB 1.718 42.520 40.800 0.004 0.000 1.142 50 D HN 0.678 nan 8.370 nan 0.000 0.575 51 E N -1.031 119.016 120.200 -0.256 0.000 2.418 51 E HA -0.081 4.270 4.350 0.002 0.000 0.197 51 E C 1.392 177.943 176.600 -0.081 0.000 1.026 51 E CA 1.079 57.329 56.400 -0.250 0.000 0.862 51 E CB -0.132 29.110 29.700 -0.763 0.000 0.799 51 E HN 0.661 nan 8.360 nan 0.000 0.518 52 T N -1.765 112.794 114.554 0.009 0.000 3.148 52 T HA 0.011 4.363 4.350 0.002 0.000 0.253 52 T C 0.951 175.741 174.700 0.150 0.000 1.134 52 T CA -0.005 62.201 62.100 0.176 0.000 1.051 52 T CB 0.083 69.172 68.868 0.369 0.000 0.959 52 T HN -0.201 nan 8.240 nan 0.000 0.525 53 T N 2.933 117.536 114.554 0.082 0.000 2.749 53 T HA 0.453 4.804 4.350 0.002 0.000 0.295 53 T C 0.797 175.573 174.700 0.127 0.000 0.936 53 T CA -0.216 61.910 62.100 0.044 0.000 1.060 53 T CB 1.135 69.931 68.868 -0.120 0.000 0.904 53 T HN 0.465 nan 8.240 nan 0.000 0.500 54 S N 2.284 118.068 115.700 0.140 0.000 2.993 54 S HA 0.283 4.754 4.470 0.002 0.000 0.257 54 S C -0.532 174.177 174.600 0.181 0.000 0.997 54 S CA -0.568 57.733 58.200 0.168 0.000 1.191 54 S CB 0.058 63.348 63.200 0.150 0.000 1.143 54 S HN 0.628 nan 8.310 nan 0.000 0.655 55 Y N 2.072 122.355 120.300 -0.028 0.000 2.552 55 Y HA 0.609 5.160 4.550 0.002 0.000 0.337 55 Y C -3.028 172.771 175.900 -0.168 0.000 1.094 55 Y CA -1.503 56.553 58.100 -0.072 0.000 1.028 55 Y CB 2.133 40.575 38.460 -0.030 0.000 1.321 55 Y HN -0.017 nan 8.280 nan 0.000 0.456 56 P HA 0.288 nan 4.420 nan 0.000 0.276 56 P C -2.544 174.328 177.300 -0.714 0.000 1.261 56 P CA -1.360 60.938 63.100 -1.337 0.000 0.800 56 P CB 1.235 32.342 31.700 -0.989 0.000 1.066 57 P HA -0.242 nan 4.420 nan 0.000 0.217 57 P C 1.456 178.638 177.300 -0.197 0.000 1.158 57 P CA 1.941 64.891 63.100 -0.250 0.000 0.887 57 P CB -0.346 31.251 31.700 -0.172 0.000 0.792 58 E N -0.515 119.547 120.200 -0.230 0.000 2.501 58 E HA -0.148 4.203 4.350 0.002 0.000 0.203 58 E C 1.072 177.589 176.600 -0.139 0.000 1.072 58 E CA 1.695 58.009 56.400 -0.144 0.000 0.885 58 E CB -1.319 28.330 29.700 -0.086 0.000 0.813 58 E HN 0.373 nan 8.360 nan 0.000 0.556 59 T N -2.646 111.773 114.554 -0.226 0.000 3.081 59 T HA 0.382 4.733 4.350 0.002 0.000 0.255 59 T C 1.996 176.731 174.700 0.058 0.000 1.113 59 T CA 0.430 62.447 62.100 -0.138 0.000 1.082 59 T CB 0.254 68.970 68.868 -0.253 0.000 0.939 59 T HN 0.228 nan 8.240 nan 0.000 0.506 60 A N 2.488 125.329 122.820 0.035 0.000 1.940 60 A HA -0.064 4.257 4.320 0.002 0.000 0.219 60 A C 2.372 179.992 177.584 0.059 0.000 1.176 60 A CA 1.352 53.428 52.037 0.065 0.000 0.631 60 A CB -0.573 18.423 19.000 -0.005 0.000 0.814 60 A HN 0.513 nan 8.150 nan 0.000 0.446 61 K N -0.758 119.665 120.400 0.038 0.000 2.362 61 K HA 0.093 4.414 4.320 0.002 0.000 0.200 61 K C 0.033 176.669 176.600 0.061 0.000 1.046 61 K CA 0.141 56.449 56.287 0.034 0.000 0.952 61 K CB -0.263 32.250 32.500 0.021 0.000 0.753 61 K HN 0.446 nan 8.250 nan 0.000 0.466 62 L N 2.523 123.804 121.223 0.097 0.000 2.418 62 L HA 0.197 4.538 4.340 0.002 0.000 0.265 62 L C -2.060 174.923 176.870 0.189 0.000 1.143 62 L CA -2.187 52.714 54.840 0.101 0.000 0.809 62 L CB 0.354 42.448 42.059 0.058 0.000 1.124 62 L HN -0.078 nan 8.230 nan 0.000 0.456 63 P HA 0.091 nan 4.420 nan 0.000 0.281 63 P C -1.230 176.183 177.300 0.188 0.000 1.252 63 P CA -0.048 63.143 63.100 0.152 0.000 0.778 63 P CB 0.448 32.190 31.700 0.071 0.000 0.895 64 H N 3.467 122.522 119.070 -0.025 0.000 2.556 64 H HA 0.455 5.012 4.556 0.002 0.000 0.310 64 H C -0.014 175.283 175.328 -0.052 0.000 1.057 64 H CA -0.658 55.363 56.048 -0.046 0.000 1.264 64 H CB 1.046 30.769 29.762 -0.065 0.000 1.404 64 H HN 0.301 nan 8.280 nan 0.000 0.462 65 I N 2.649 123.240 120.570 0.034 0.000 2.447 65 I HA 0.311 4.483 4.170 0.002 0.000 0.287 65 I C 0.719 176.833 176.117 -0.004 0.000 1.023 65 I CA -0.339 60.973 61.300 0.019 0.000 1.083 65 I CB 1.862 39.879 38.000 0.028 0.000 1.245 65 I HN 0.899 nan 8.210 nan 0.000 0.434 66 G N 4.529 113.330 108.800 0.002 0.000 2.697 66 G HA2 -0.259 3.703 3.960 0.002 0.000 0.240 66 G HA3 -0.259 3.703 3.960 0.002 0.000 0.240 66 G C -1.343 173.507 174.900 -0.083 0.000 1.346 66 G CA -0.289 44.850 45.100 0.064 0.000 0.887 66 G HN 0.502 nan 8.290 nan 0.000 0.569 67 Y N -0.939 119.387 120.300 0.042 0.000 2.602 67 Y HA 0.568 5.119 4.550 0.001 0.000 0.342 67 Y C 1.429 177.379 175.900 0.084 0.000 1.029 67 Y CA -0.411 57.710 58.100 0.036 0.000 1.080 67 Y CB 0.961 39.365 38.460 -0.093 0.000 1.284 67 Y HN 0.794 nan 8.280 nan 0.000 0.485 68 W N 0.061 121.512 121.300 0.251 0.000 2.467 68 W HA 0.041 4.702 4.660 0.002 0.000 0.275 68 W C 0.362 176.998 176.519 0.195 0.000 1.239 68 W CA 1.016 58.484 57.345 0.206 0.000 1.266 68 W CB -0.331 29.294 29.460 0.275 0.000 1.112 68 W HN 0.508 nan 8.180 nan 0.000 0.576 69 K N 0.521 120.667 120.400 -0.423 0.000 2.418 69 K HA 0.023 4.344 4.320 0.002 0.000 0.195 69 K C 0.690 177.198 176.600 -0.154 0.000 1.035 69 K CA 0.674 56.692 56.287 -0.447 0.000 1.003 69 K CB 0.077 32.105 32.500 -0.786 0.000 0.793 69 K HN 0.117 nan 8.250 nan 0.000 0.494 70 Q N 1.321 121.102 119.800 -0.031 0.000 3.484 70 Q HA 0.237 4.579 4.340 0.002 0.000 0.255 70 Q C -1.182 174.878 176.000 0.101 0.000 0.909 70 Q CA -0.197 55.619 55.803 0.022 0.000 0.774 70 Q CB 1.047 29.777 28.738 -0.012 0.000 1.431 70 Q HN 0.134 nan 8.270 nan 0.000 0.423 71 L N 0.688 121.970 121.223 0.098 0.000 2.461 71 L HA 0.193 4.534 4.340 0.002 0.000 0.272 71 L C 0.642 177.557 176.870 0.076 0.000 1.197 71 L CA 0.127 55.028 54.840 0.102 0.000 0.836 71 L CB 0.774 42.895 42.059 0.103 0.000 1.105 71 L HN 0.239 nan 8.230 nan 0.000 0.477 72 S N 0.760 116.502 115.700 0.069 0.000 2.520 72 S HA 0.147 4.619 4.470 0.002 0.000 0.324 72 S C 0.818 175.444 174.600 0.043 0.000 1.069 72 S CA -0.548 57.684 58.200 0.054 0.000 1.121 72 S CB 1.425 64.657 63.200 0.054 0.000 0.971 72 S HN 0.692 nan 8.310 nan 0.000 0.463 73 S N 4.060 119.783 115.700 0.038 0.000 2.353 73 S HA -0.145 4.326 4.470 0.002 0.000 0.222 73 S C 1.527 176.143 174.600 0.026 0.000 1.035 73 S CA 2.265 60.484 58.200 0.031 0.000 1.025 73 S CB -0.397 62.820 63.200 0.028 0.000 0.902 73 S HN 0.880 nan 8.310 nan 0.000 0.440 74 E N 0.959 121.173 120.200 0.025 0.000 2.077 74 E HA 0.024 4.376 4.350 0.002 0.000 0.193 74 E C 2.219 178.832 176.600 0.022 0.000 0.989 74 E CA 1.200 57.613 56.400 0.021 0.000 0.800 74 E CB -1.330 28.382 29.700 0.020 0.000 0.746 74 E HN 0.533 nan 8.360 nan 0.000 0.452 75 G N 1.272 110.088 108.800 0.026 0.000 2.459 75 G HA2 -0.243 3.718 3.960 0.002 0.000 0.217 75 G HA3 -0.243 3.718 3.960 0.002 0.000 0.217 75 G C 1.696 176.609 174.900 0.023 0.000 1.183 75 G CA 1.073 46.189 45.100 0.026 0.000 0.776 75 G HN 0.218 nan 8.290 nan 0.000 0.552 76 I N 0.383 120.968 120.570 0.024 0.000 2.179 76 I HA -0.127 4.045 4.170 0.002 0.000 0.242 76 I C 2.686 178.811 176.117 0.014 0.000 1.088 76 I CA 0.746 62.057 61.300 0.019 0.000 1.357 76 I CB -0.230 37.783 38.000 0.023 0.000 1.051 76 I HN 0.112 nan 8.210 nan 0.000 0.409 77 L N 0.525 121.757 121.223 0.015 0.000 2.191 77 L HA -0.169 4.172 4.340 0.002 0.000 0.212 77 L C 2.650 179.526 176.870 0.010 0.000 1.103 77 L CA 1.344 56.191 54.840 0.012 0.000 0.769 77 L CB -0.594 41.473 42.059 0.013 0.000 0.908 77 L HN 0.372 nan 8.230 nan 0.000 0.438 78 S N -0.412 115.295 115.700 0.012 0.000 2.507 78 S HA -0.057 4.414 4.470 0.002 0.000 0.235 78 S C 1.598 176.204 174.600 0.009 0.000 0.988 78 S CA 0.591 58.797 58.200 0.011 0.000 0.944 78 S CB -0.314 62.894 63.200 0.014 0.000 0.762 78 S HN 0.466 nan 8.310 nan 0.000 0.526 79 L N -0.034 121.194 121.223 0.008 0.000 2.607 79 L HA 0.370 4.711 4.340 0.002 0.000 0.228 79 L C 0.461 177.332 176.870 0.002 0.000 1.123 79 L CA -0.383 54.461 54.840 0.006 0.000 0.890 79 L CB -0.327 41.735 42.059 0.005 0.000 1.103 79 L HN 0.174 nan 8.230 nan 0.000 0.468 80 R N -0.411 120.090 120.500 0.002 0.000 3.251 80 R HA -0.149 4.192 4.340 0.002 0.000 0.249 80 R C -2.322 173.976 176.300 -0.004 0.000 0.949 80 R CA -0.093 56.007 56.100 -0.000 0.000 0.645 80 R CB -1.753 28.547 30.300 -0.000 0.000 1.065 80 R HN 0.295 nan 8.270 nan 0.000 0.452 81 P HA 0.069 nan 4.420 nan 0.000 0.276 81 P C -0.284 177.009 177.300 -0.011 0.000 1.244 81 P CA -0.225 62.870 63.100 -0.010 0.000 0.801 81 P CB 0.876 32.570 31.700 -0.010 0.000 1.006 82 D N -0.512 119.879 120.400 -0.016 0.000 2.324 82 D HA 0.064 4.705 4.640 0.002 0.000 0.212 82 D C 0.259 176.549 176.300 -0.017 0.000 0.984 82 D CA 0.983 54.974 54.000 -0.016 0.000 0.885 82 D CB 0.501 41.290 40.800 -0.019 0.000 0.996 82 D HN 0.300 nan 8.370 nan 0.000 0.505 83 S N -0.267 115.419 115.700 -0.023 0.000 2.569 83 S HA 0.559 5.031 4.470 0.002 0.000 0.280 83 S C -0.643 173.940 174.600 -0.029 0.000 1.111 83 S CA -0.678 57.507 58.200 -0.027 0.000 0.887 83 S CB 3.159 66.338 63.200 -0.036 0.000 1.095 83 S HN -0.189 nan 8.310 nan 0.000 0.476 84 V N 2.590 122.486 119.914 -0.029 0.000 2.638 84 V HA 0.563 4.684 4.120 0.002 0.000 0.306 84 V C -1.031 175.033 176.094 -0.050 0.000 1.052 84 V CA -0.480 61.801 62.300 -0.031 0.000 0.885 84 V CB 1.616 33.432 31.823 -0.011 0.000 0.999 84 V HN 0.782 nan 8.190 nan 0.000 0.424 85 I N 3.856 124.379 120.570 -0.079 0.000 2.418 85 I HA 0.683 4.854 4.170 0.002 0.000 0.287 85 I C -0.027 175.978 176.117 -0.187 0.000 1.008 85 I CA 0.085 61.309 61.300 -0.128 0.000 1.104 85 I CB 2.143 40.056 38.000 -0.145 0.000 1.264 85 I HN 0.723 nan 8.210 nan 0.000 0.438 86 T N 3.826 118.250 114.554 -0.216 0.000 2.648 86 T HA 0.419 4.770 4.350 0.002 0.000 0.304 86 T C -1.847 172.660 174.700 -0.322 0.000 1.312 86 T CA -0.497 61.422 62.100 -0.301 0.000 1.023 86 T CB 0.719 69.553 68.868 -0.056 0.000 1.612 86 T HN 0.406 nan 8.240 nan 0.000 0.487 87 W N 1.660 122.895 121.300 -0.107 0.000 2.237 87 W HA 0.402 5.064 4.660 0.002 0.000 0.335 87 W C 1.934 178.438 176.519 -0.024 0.000 1.230 87 W CA -0.350 56.899 57.345 -0.161 0.000 1.253 87 W CB 0.573 29.762 29.460 -0.453 0.000 1.129 87 W HN 0.780 nan 8.180 nan 0.000 0.590 88 Q N 1.021 120.991 119.800 0.284 0.000 2.181 88 Q HA -0.240 4.101 4.340 0.002 0.000 0.205 88 Q C 1.249 177.369 176.000 0.200 0.000 0.980 88 Q CA 1.773 57.686 55.803 0.184 0.000 0.862 88 Q CB -0.032 28.790 28.738 0.140 0.000 0.905 88 Q HN 0.553 nan 8.270 nan 0.000 0.429 89 D N -0.810 119.741 120.400 0.253 0.000 2.358 89 D HA 0.138 4.779 4.640 0.002 0.000 0.224 89 D C -0.165 176.404 176.300 0.448 0.000 1.123 89 D CA 0.052 54.224 54.000 0.288 0.000 0.833 89 D CB -0.093 40.859 40.800 0.255 0.000 0.946 89 D HN 0.205 nan 8.370 nan 0.000 0.505 90 A N -0.067 123.049 122.820 0.493 0.000 2.425 90 A HA 0.611 4.932 4.320 0.002 0.000 0.242 90 A C 0.744 178.507 177.584 0.298 0.000 1.077 90 A CA 0.337 52.722 52.037 0.580 0.000 0.781 90 A CB 0.519 19.816 19.000 0.495 0.000 1.020 90 A HN 0.399 nan 8.150 nan 0.000 0.494 91 G N 0.030 108.958 108.800 0.213 0.000 2.663 91 G HA2 0.672 4.633 3.960 0.002 0.000 0.299 91 G HA3 0.672 4.633 3.960 0.002 0.000 0.299 91 G C -3.325 171.622 174.900 0.079 0.000 1.372 91 G CA -0.875 44.297 45.100 0.119 0.000 0.781 91 G HN 0.578 nan 8.290 nan 0.000 0.491 92 P HA 0.106 nan 4.420 nan 0.000 0.271 92 P C 0.086 177.422 177.300 0.060 0.000 1.218 92 P CA 0.013 63.141 63.100 0.047 0.000 0.780 92 P CB 1.814 33.532 31.700 0.030 0.000 0.901 93 Q N 3.159 122.994 119.800 0.059 0.000 2.181 93 Q HA -0.171 4.170 4.340 0.002 0.000 0.205 93 Q C 1.796 177.824 176.000 0.047 0.000 0.980 93 Q CA 1.602 57.440 55.803 0.059 0.000 0.862 93 Q CB -1.074 27.696 28.738 0.054 0.000 0.905 93 Q HN 0.578 nan 8.270 nan 0.000 0.429 94 I N -0.892 119.701 120.570 0.039 0.000 2.454 94 I HA -0.215 3.957 4.170 0.002 0.000 0.254 94 I C 1.354 177.491 176.117 0.034 0.000 1.156 94 I CA 0.725 62.044 61.300 0.032 0.000 1.433 94 I CB 0.080 38.095 38.000 0.026 0.000 1.082 94 I HN 0.101 nan 8.210 nan 0.000 0.432 95 V N 1.359 121.297 119.914 0.040 0.000 2.358 95 V HA -0.277 3.844 4.120 0.002 0.000 0.246 95 V C 2.408 178.527 176.094 0.042 0.000 1.047 95 V CA 1.710 64.035 62.300 0.041 0.000 1.035 95 V CB -0.507 31.346 31.823 0.050 0.000 0.658 95 V HN 0.419 nan 8.190 nan 0.000 0.452 96 L N -0.154 121.099 121.223 0.050 0.000 2.046 96 L HA -0.195 4.146 4.340 0.002 0.000 0.208 96 L C 2.370 179.261 176.870 0.035 0.000 1.077 96 L CA 1.577 56.445 54.840 0.046 0.000 0.747 96 L CB -0.797 41.296 42.059 0.057 0.000 0.896 96 L HN 0.349 nan 8.230 nan 0.000 0.432 97 D N -0.427 119.994 120.400 0.034 0.000 2.117 97 D HA -0.225 4.417 4.640 0.002 0.000 0.198 97 D C 2.122 178.436 176.300 0.023 0.000 0.982 97 D CA 1.026 55.042 54.000 0.027 0.000 0.828 97 D CB -0.126 40.689 40.800 0.026 0.000 0.967 97 D HN 0.350 nan 8.370 nan 0.000 0.464 98 Q N 0.227 120.041 119.800 0.024 0.000 2.061 98 Q HA -0.131 4.210 4.340 0.002 0.000 0.204 98 Q C 2.328 178.339 176.000 0.019 0.000 0.984 98 Q CA 0.977 56.792 55.803 0.020 0.000 0.846 98 Q CB -0.112 28.639 28.738 0.022 0.000 0.902 98 Q HN 0.271 nan 8.270 nan 0.000 0.421 99 L N -0.034 121.202 121.223 0.021 0.000 2.046 99 L HA -0.209 4.132 4.340 0.002 0.000 0.208 99 L C 2.673 179.551 176.870 0.014 0.000 1.077 99 L CA 1.463 56.313 54.840 0.017 0.000 0.747 99 L CB -0.430 41.641 42.059 0.020 0.000 0.896 99 L HN 0.206 nan 8.230 nan 0.000 0.432 100 R N 0.054 120.563 120.500 0.015 0.000 2.096 100 R HA -0.124 4.217 4.340 0.002 0.000 0.235 100 R C 2.401 178.707 176.300 0.010 0.000 1.127 100 R CA 1.281 57.388 56.100 0.012 0.000 0.968 100 R CB -0.535 29.774 30.300 0.014 0.000 0.861 100 R HN 0.350 nan 8.270 nan 0.000 0.440 101 A N 0.862 123.689 122.820 0.012 0.000 2.070 101 A HA -0.127 4.194 4.320 0.002 0.000 0.220 101 A C 1.620 179.209 177.584 0.009 0.000 1.159 101 A CA 1.093 53.136 52.037 0.010 0.000 0.656 101 A CB -0.022 18.985 19.000 0.011 0.000 0.800 101 A HN 0.161 nan 8.150 nan 0.000 0.453 102 Q N -0.576 119.229 119.800 0.009 0.000 2.280 102 Q HA 0.074 4.415 4.340 0.002 0.000 0.202 102 Q C -0.294 175.709 176.000 0.005 0.000 0.903 102 Q CA 0.229 56.036 55.803 0.007 0.000 0.948 102 Q CB 0.333 29.076 28.738 0.008 0.000 1.058 102 Q HN 0.608 nan 8.270 nan 0.000 0.493 103 K N -1.468 118.935 120.400 0.004 0.000 3.379 103 K HA -0.102 4.219 4.320 0.002 0.000 0.300 103 K C -0.402 176.198 176.600 0.000 0.000 1.302 103 K CA 0.243 56.531 56.287 0.002 0.000 0.877 103 K CB -2.782 29.719 32.500 0.001 0.000 1.343 103 K HN 0.064 nan 8.250 nan 0.000 0.488 104 V N 1.954 121.869 119.914 0.002 0.000 2.432 104 V HA 0.147 4.268 4.120 0.002 0.000 0.275 104 V C 1.069 177.162 176.094 -0.002 0.000 1.043 104 V CA -0.662 61.638 62.300 -0.001 0.000 0.925 104 V CB 1.460 33.284 31.823 0.002 0.000 0.985 104 V HN 0.295 nan 8.190 nan 0.000 0.466 105 N N 3.927 122.623 118.700 -0.007 0.000 2.420 105 N HA 0.225 4.966 4.740 0.002 0.000 0.262 105 N C -0.894 174.610 175.510 -0.010 0.000 1.144 105 N CA -0.417 52.628 53.050 -0.008 0.000 0.952 105 N CB 0.878 39.357 38.487 -0.013 0.000 1.081 105 N HN 0.452 nan 8.380 nan 0.000 0.480 106 V N 4.578 124.489 119.914 -0.005 0.000 2.347 106 V HA 0.265 4.386 4.120 0.002 0.000 0.280 106 V C 0.007 176.095 176.094 -0.009 0.000 1.021 106 V CA -0.687 61.611 62.300 -0.004 0.000 0.847 106 V CB 1.387 33.216 31.823 0.010 0.000 0.990 106 V HN 0.361 nan 8.190 nan 0.000 0.444 107 V N 4.813 124.712 119.914 -0.024 0.000 2.417 107 V HA 0.649 4.771 4.120 0.002 0.000 0.291 107 V C 0.296 176.364 176.094 -0.044 0.000 1.024 107 V CA -0.345 61.936 62.300 -0.033 0.000 0.861 107 V CB 1.959 33.752 31.823 -0.050 0.000 0.985 107 V HN 1.007 nan 8.190 nan 0.000 0.436 108 T N 3.146 117.688 114.554 -0.020 0.000 2.887 108 T HA 0.880 5.231 4.350 0.002 0.000 0.288 108 T C -1.027 173.679 174.700 0.009 0.000 1.021 108 T CA -0.748 61.347 62.100 -0.008 0.000 1.000 108 T CB 1.879 70.775 68.868 0.046 0.000 1.034 108 T HN 0.196 nan 8.240 nan 0.000 0.467 109 L N 1.876 123.119 121.223 0.032 0.000 2.354 109 L HA 0.638 4.980 4.340 0.002 0.000 0.264 109 L C -2.697 174.334 176.870 0.268 0.000 1.008 109 L CA -2.410 52.493 54.840 0.105 0.000 0.819 109 L CB 1.826 43.910 42.059 0.040 0.000 1.339 109 L HN 0.459 nan 8.230 nan 0.000 0.420 110 P HA 0.240 nan 4.420 nan 0.000 0.276 110 P C 0.038 177.418 177.300 0.133 0.000 1.253 110 P CA -0.265 62.923 63.100 0.146 0.000 0.766 110 P CB 0.727 32.474 31.700 0.078 0.000 0.845 111 R N 3.300 123.760 120.500 -0.067 0.000 2.200 111 R HA 0.063 4.404 4.340 0.002 0.000 0.208 111 R C 0.329 176.409 176.300 -0.367 0.000 1.033 111 R CA 0.644 56.378 56.100 -0.610 0.000 1.000 111 R CB 0.177 29.784 30.300 -1.154 0.000 0.906 111 R HN 0.422 nan 8.270 nan 0.000 0.462 112 V N -0.854 118.956 119.914 -0.174 0.000 2.864 112 V HA 0.636 4.757 4.120 0.002 0.000 0.314 112 V C -2.479 173.581 176.094 -0.055 0.000 1.073 112 V CA -2.346 59.888 62.300 -0.111 0.000 0.956 112 V CB 1.722 33.499 31.823 -0.077 0.000 1.023 112 V HN -0.004 nan 8.190 nan 0.000 0.435 113 P HA 0.441 nan 4.420 nan 0.000 0.279 113 P C -0.379 176.875 177.300 -0.075 0.000 1.276 113 P CA -0.466 62.599 63.100 -0.058 0.000 0.801 113 P CB 1.476 33.150 31.700 -0.043 0.000 1.127 114 A N 0.769 123.544 122.820 -0.076 0.000 3.056 114 A HA 0.454 4.775 4.320 0.002 0.000 0.274 114 A C 0.631 178.167 177.584 -0.081 0.000 1.661 114 A CA -0.177 51.811 52.037 -0.082 0.000 1.363 114 A CB -1.460 17.496 19.000 -0.073 0.000 1.139 114 A HN 0.601 nan 8.150 nan 0.000 0.598 115 T N -2.135 112.365 114.554 -0.090 0.000 2.908 115 T HA 0.557 4.908 4.350 0.002 0.000 0.290 115 T C 1.012 175.604 174.700 -0.180 0.000 1.034 115 T CA -0.763 61.269 62.100 -0.115 0.000 1.010 115 T CB 1.016 69.826 68.868 -0.097 0.000 1.068 115 T HN 0.132 nan 8.240 nan 0.000 0.481 116 L N 0.531 121.595 121.223 -0.264 0.000 2.046 116 L HA -0.065 4.277 4.340 0.002 0.000 0.208 116 L C 2.979 179.460 176.870 -0.649 0.000 1.077 116 L CA 1.764 56.276 54.840 -0.545 0.000 0.747 116 L CB -0.445 41.247 42.059 -0.611 0.000 0.896 116 L HN 0.924 nan 8.230 nan 0.000 0.432 117 E N -0.129 119.860 120.200 -0.351 0.000 2.097 117 E HA -0.330 4.022 4.350 0.002 0.000 0.196 117 E C 2.153 178.701 176.600 -0.087 0.000 1.000 117 E CA 1.687 57.979 56.400 -0.180 0.000 0.804 117 E CB 0.088 29.739 29.700 -0.082 0.000 0.740 117 E HN 0.310 nan 8.360 nan 0.000 0.454 118 Q N 0.236 119.986 119.800 -0.082 0.000 2.187 118 Q HA -0.071 4.270 4.340 0.002 0.000 0.199 118 Q C 2.013 178.024 176.000 0.018 0.000 0.957 118 Q CA 1.354 57.146 55.803 -0.018 0.000 0.857 118 Q CB -0.190 28.535 28.738 -0.021 0.000 0.929 118 Q HN 0.361 nan 8.270 nan 0.000 0.453 119 M N -1.188 118.398 119.600 -0.024 0.000 2.086 119 M HA -0.210 4.271 4.480 0.002 0.000 0.261 119 M C 1.443 177.857 176.300 0.189 0.000 1.067 119 M CA 1.648 56.983 55.300 0.059 0.000 1.116 119 M CB -0.249 32.355 32.600 0.007 0.000 1.348 119 M HN 0.377 nan 8.290 nan 0.000 0.407 120 Y N -0.130 120.185 120.300 0.024 0.000 2.181 120 Y HA -0.236 4.315 4.550 0.002 0.000 0.288 120 Y C 2.634 178.544 175.900 0.018 0.000 1.146 120 Y CA 0.473 58.583 58.100 0.018 0.000 1.164 120 Y CB -0.476 37.991 38.460 0.011 0.000 0.982 120 Y HN 0.447 nan 8.280 nan 0.000 0.515 121 A N 0.758 123.688 122.820 0.183 0.000 1.933 121 A HA -0.219 4.102 4.320 0.002 0.000 0.218 121 A C 1.866 179.502 177.584 0.087 0.000 1.175 121 A CA 1.915 54.016 52.037 0.107 0.000 0.628 121 A CB -0.632 18.412 19.000 0.073 0.000 0.814 121 A HN 0.414 nan 8.150 nan 0.000 0.444 122 N N 0.118 118.878 118.700 0.099 0.000 2.142 122 N HA -0.062 4.680 4.740 0.002 0.000 0.186 122 N C 1.608 177.156 175.510 0.064 0.000 1.023 122 N CA 1.364 54.465 53.050 0.086 0.000 0.852 122 N CB -0.470 38.093 38.487 0.127 0.000 0.998 122 N HN 0.549 nan 8.380 nan 0.000 0.424 123 I N 1.065 121.688 120.570 0.088 0.000 2.194 123 I HA -0.287 3.885 4.170 0.002 0.000 0.246 123 I C 2.256 178.390 176.117 0.028 0.000 1.093 123 I CA 1.194 62.529 61.300 0.059 0.000 1.355 123 I CB -0.095 37.951 38.000 0.077 0.000 1.046 123 I HN 0.135 nan 8.210 nan 0.000 0.413 124 R N -0.005 120.517 120.500 0.037 0.000 2.075 124 R HA -0.192 4.149 4.340 0.002 0.000 0.232 124 R C 2.291 178.597 176.300 0.010 0.000 1.126 124 R CA 1.226 57.336 56.100 0.017 0.000 0.963 124 R CB -0.430 29.885 30.300 0.024 0.000 0.858 124 R HN 0.467 nan 8.270 nan 0.000 0.435 125 Q N 0.872 120.682 119.800 0.017 0.000 2.061 125 Q HA -0.203 4.138 4.340 0.002 0.000 0.204 125 Q C 2.114 178.108 176.000 -0.010 0.000 0.984 125 Q CA 1.436 57.243 55.803 0.007 0.000 0.846 125 Q CB -0.033 28.714 28.738 0.014 0.000 0.902 125 Q HN 0.185 nan 8.270 nan 0.000 0.421 126 L N 0.637 121.851 121.223 -0.015 0.000 2.017 126 L HA -0.117 4.225 4.340 0.002 0.000 0.208 126 L C 2.296 179.146 176.870 -0.033 0.000 1.073 126 L CA 2.261 57.080 54.840 -0.035 0.000 0.745 126 L CB -0.943 41.090 42.059 -0.044 0.000 0.894 126 L HN 0.270 nan 8.230 nan 0.000 0.432 127 A N -0.723 122.083 122.820 -0.023 0.000 1.908 127 A HA -0.290 4.031 4.320 0.002 0.000 0.218 127 A C 2.454 180.023 177.584 -0.025 0.000 1.181 127 A CA 2.108 54.129 52.037 -0.026 0.000 0.627 127 A CB -0.649 18.338 19.000 -0.021 0.000 0.818 127 A HN 0.502 nan 8.150 nan 0.000 0.445 128 K N -1.052 119.337 120.400 -0.019 0.000 2.002 128 K HA -0.150 4.171 4.320 0.002 0.000 0.209 128 K C 2.094 178.681 176.600 -0.021 0.000 1.048 128 K CA 1.949 58.226 56.287 -0.017 0.000 0.930 128 K CB -0.432 32.062 32.500 -0.010 0.000 0.714 128 K HN 0.420 nan 8.250 nan 0.000 0.438 129 T N 1.807 116.347 114.554 -0.024 0.000 2.684 129 T HA -0.115 4.236 4.350 0.002 0.000 0.267 129 T C 1.663 176.342 174.700 -0.035 0.000 1.036 129 T CA 1.425 63.508 62.100 -0.028 0.000 1.148 129 T CB -0.095 68.754 68.868 -0.033 0.000 0.863 129 T HN 0.194 nan 8.240 nan 0.000 0.436 130 L N 0.267 121.465 121.223 -0.041 0.000 2.478 130 L HA 0.092 4.433 4.340 0.002 0.000 0.223 130 L C 0.816 177.661 176.870 -0.042 0.000 1.140 130 L CA 0.489 55.300 54.840 -0.048 0.000 0.842 130 L CB -0.481 41.543 42.059 -0.058 0.000 0.953 130 L HN 0.367 nan 8.230 nan 0.000 0.452 131 Q N -0.230 119.549 119.800 -0.034 0.000 2.470 131 Q HA -0.143 4.198 4.340 0.002 0.000 0.290 131 Q C -0.232 175.750 176.000 -0.030 0.000 1.353 131 Q CA 0.503 56.288 55.803 -0.029 0.000 0.787 131 Q CB -1.368 27.353 28.738 -0.028 0.000 1.158 131 Q HN 0.455 nan 8.270 nan 0.000 0.426 132 V N -4.623 115.272 119.914 -0.031 0.000 2.724 132 V HA 0.208 4.329 4.120 0.002 0.000 0.341 132 V C -1.313 174.765 176.094 -0.027 0.000 1.254 132 V CA -0.496 61.785 62.300 -0.031 0.000 1.261 132 V CB 0.447 32.248 31.823 -0.037 0.000 1.445 132 V HN 0.013 nan 8.190 nan 0.000 0.652 133 P HA -0.230 nan 4.420 nan 0.000 0.216 133 P C 1.346 178.631 177.300 -0.024 0.000 1.154 133 P CA 1.911 64.998 63.100 -0.022 0.000 0.865 133 P CB 0.523 32.212 31.700 -0.019 0.000 0.789 134 E N -0.474 119.711 120.200 -0.024 0.000 2.110 134 E HA -0.186 4.165 4.350 0.002 0.000 0.193 134 E C 2.384 178.967 176.600 -0.027 0.000 0.988 134 E CA 0.864 57.249 56.400 -0.025 0.000 0.804 134 E CB -0.232 29.455 29.700 -0.022 0.000 0.745 134 E HN 0.326 nan 8.360 nan 0.000 0.458 135 Q N -0.293 119.492 119.800 -0.026 0.000 2.119 135 Q HA -0.084 4.257 4.340 0.002 0.000 0.201 135 Q C 2.324 178.307 176.000 -0.028 0.000 0.972 135 Q CA 1.369 57.157 55.803 -0.025 0.000 0.847 135 Q CB -0.510 28.214 28.738 -0.023 0.000 0.903 135 Q HN 0.360 nan 8.270 nan 0.000 0.433 136 G N 1.550 110.332 108.800 -0.029 0.000 2.421 136 G HA2 -0.251 3.711 3.960 0.002 0.000 0.216 136 G HA3 -0.251 3.711 3.960 0.002 0.000 0.216 136 G C 1.087 175.956 174.900 -0.052 0.000 1.171 136 G CA 0.933 46.014 45.100 -0.032 0.000 0.775 136 G HN 0.275 nan 8.290 nan 0.000 0.543 137 D N 1.094 121.463 120.400 -0.052 0.000 2.117 137 D HA -0.070 4.571 4.640 0.002 0.000 0.197 137 D C 2.851 179.102 176.300 -0.080 0.000 0.987 137 D CA 1.269 55.228 54.000 -0.070 0.000 0.829 137 D CB -0.418 40.351 40.800 -0.051 0.000 0.961 137 D HN 0.307 nan 8.370 nan 0.000 0.460 138 A N 0.948 123.733 122.820 -0.058 0.000 1.902 138 A HA -0.153 4.168 4.320 0.002 0.000 0.217 138 A C 2.176 179.723 177.584 -0.061 0.000 1.181 138 A CA 0.994 53.000 52.037 -0.052 0.000 0.623 138 A CB -0.666 18.314 19.000 -0.034 0.000 0.818 138 A HN 0.228 nan 8.150 nan 0.000 0.443 139 L N -0.081 121.108 121.223 -0.058 0.000 2.017 139 L HA -0.097 4.245 4.340 0.002 0.000 0.208 139 L C 2.394 179.200 176.870 -0.108 0.000 1.073 139 L CA 1.899 56.708 54.840 -0.052 0.000 0.745 139 L CB -0.620 41.424 42.059 -0.025 0.000 0.894 139 L HN 0.149 nan 8.230 nan 0.000 0.432 140 V N -0.509 119.292 119.914 -0.188 0.000 2.287 140 V HA -0.327 3.795 4.120 0.002 0.000 0.248 140 V C 2.486 178.352 176.094 -0.380 0.000 1.053 140 V CA 2.311 64.353 62.300 -0.431 0.000 1.027 140 V CB -1.121 30.388 31.823 -0.524 0.000 0.646 140 V HN 0.564 nan 8.190 nan 0.000 0.447 141 T N -0.725 113.694 114.554 -0.225 0.000 2.746 141 T HA -0.273 4.078 4.350 0.002 0.000 0.267 141 T C 1.928 176.571 174.700 -0.094 0.000 1.039 141 T CA 1.740 63.753 62.100 -0.145 0.000 1.142 141 T CB -0.264 68.548 68.868 -0.094 0.000 0.866 141 T HN 0.535 nan 8.240 nan 0.000 0.444 142 Q N 0.127 119.882 119.800 -0.075 0.000 2.050 142 Q HA -0.017 4.324 4.340 0.002 0.000 0.202 142 Q C 2.398 178.385 176.000 -0.022 0.000 0.980 142 Q CA 1.280 57.061 55.803 -0.038 0.000 0.840 142 Q CB -0.336 28.388 28.738 -0.024 0.000 0.898 142 Q HN 0.510 nan 8.270 nan 0.000 0.424 143 I N 0.689 121.244 120.570 -0.024 0.000 2.142 143 I HA -0.295 3.877 4.170 0.002 0.000 0.240 143 I C 2.115 178.267 176.117 0.059 0.000 1.078 143 I CA 1.112 62.432 61.300 0.033 0.000 1.343 143 I CB -0.290 37.764 38.000 0.090 0.000 1.046 143 I HN 0.243 nan 8.210 nan 0.000 0.405 144 N N 0.615 119.334 118.700 0.032 0.000 2.104 144 N HA -0.228 4.513 4.740 0.002 0.000 0.190 144 N C 1.877 177.411 175.510 0.040 0.000 1.024 144 N CA 1.491 54.595 53.050 0.089 0.000 0.853 144 N CB -0.023 38.481 38.487 0.030 0.000 1.008 144 N HN 0.335 nan 8.380 nan 0.000 0.424 145 Q N -0.440 119.361 119.800 0.003 0.000 2.084 145 Q HA -0.083 4.258 4.340 0.002 0.000 0.202 145 Q C 1.985 177.984 176.000 -0.003 0.000 0.978 145 Q CA 0.937 56.738 55.803 -0.003 0.000 0.844 145 Q CB -0.033 28.696 28.738 -0.014 0.000 0.898 145 Q HN 0.372 nan 8.270 nan 0.000 0.426 146 R N 0.623 121.124 120.500 0.002 0.000 2.073 146 R HA -0.094 4.247 4.340 0.002 0.000 0.234 146 R C 2.343 178.638 176.300 -0.009 0.000 1.134 146 R CA 1.076 57.174 56.100 -0.003 0.000 0.952 146 R CB -0.661 29.642 30.300 0.006 0.000 0.850 146 R HN 0.311 nan 8.270 nan 0.000 0.433 147 L N 0.507 121.737 121.223 0.013 0.000 2.093 147 L HA -0.117 4.224 4.340 0.002 0.000 0.208 147 L C 2.435 179.299 176.870 -0.009 0.000 1.085 147 L CA 1.144 55.989 54.840 0.008 0.000 0.755 147 L CB -0.405 41.680 42.059 0.043 0.000 0.904 147 L HN 0.223 nan 8.230 nan 0.000 0.435 148 E N 0.117 120.318 120.200 0.002 0.000 2.110 148 E HA -0.268 4.083 4.350 0.002 0.000 0.193 148 E C 2.243 178.822 176.600 -0.034 0.000 0.988 148 E CA 0.956 57.352 56.400 -0.007 0.000 0.804 148 E CB 0.119 29.820 29.700 0.002 0.000 0.745 148 E HN 0.169 nan 8.360 nan 0.000 0.458 149 R N -0.045 120.429 120.500 -0.043 0.000 2.081 149 R HA -0.107 4.234 4.340 0.002 0.000 0.235 149 R C 2.007 178.238 176.300 -0.115 0.000 1.131 149 R CA 1.240 57.301 56.100 -0.064 0.000 0.960 149 R CB -0.465 29.802 30.300 -0.054 0.000 0.856 149 R HN 0.049 nan 8.270 nan 0.000 0.436 150 V N 0.681 120.508 119.914 -0.144 0.000 2.358 150 V HA -0.206 3.915 4.120 0.002 0.000 0.246 150 V C 2.425 178.393 176.094 -0.209 0.000 1.047 150 V CA 2.077 64.210 62.300 -0.279 0.000 1.035 150 V CB -0.601 31.071 31.823 -0.252 0.000 0.658 150 V HN 0.490 nan 8.190 nan 0.000 0.452 151 Q N -0.266 119.473 119.800 -0.101 0.000 2.124 151 Q HA -0.269 4.072 4.340 0.002 0.000 0.202 151 Q C 2.273 178.234 176.000 -0.064 0.000 0.977 151 Q CA 1.839 57.609 55.803 -0.054 0.000 0.850 151 Q CB -0.054 28.669 28.738 -0.024 0.000 0.901 151 Q HN 0.711 nan 8.270 nan 0.000 0.429 152 Q N -0.123 119.633 119.800 -0.074 0.000 2.123 152 Q HA -0.138 4.203 4.340 0.002 0.000 0.199 152 Q C 1.995 177.940 176.000 -0.092 0.000 0.966 152 Q CA 1.089 56.851 55.803 -0.069 0.000 0.845 152 Q CB -0.189 28.515 28.738 -0.058 0.000 0.907 152 Q HN 0.414 nan 8.270 nan 0.000 0.439 153 N N 0.802 119.427 118.700 -0.126 0.000 2.084 153 N HA -0.141 4.600 4.740 0.002 0.000 0.190 153 N C 1.761 177.174 175.510 -0.163 0.000 1.030 153 N CA 1.262 54.230 53.050 -0.136 0.000 0.849 153 N CB -0.005 38.377 38.487 -0.175 0.000 1.012 153 N HN 0.055 nan 8.380 nan 0.000 0.423 154 V N 1.721 121.550 119.914 -0.141 0.000 2.407 154 V HA -0.152 3.970 4.120 0.002 0.000 0.248 154 V C 2.631 178.637 176.094 -0.148 0.000 1.055 154 V CA 1.696 63.891 62.300 -0.174 0.000 1.049 154 V CB -1.123 30.703 31.823 0.004 0.000 0.662 154 V HN 0.420 nan 8.190 nan 0.000 0.455 155 A N -0.086 122.681 122.820 -0.089 0.000 2.024 155 A HA -0.125 4.196 4.320 0.002 0.000 0.220 155 A C 2.370 179.908 177.584 -0.077 0.000 1.164 155 A CA 2.082 54.082 52.037 -0.061 0.000 0.643 155 A CB -0.570 18.403 19.000 -0.045 0.000 0.806 155 A HN 0.572 nan 8.150 nan 0.000 0.451 156 A N 0.055 122.809 122.820 -0.110 0.000 1.832 156 A HA 0.035 4.357 4.320 0.002 0.000 0.214 156 A C 1.308 178.817 177.584 -0.124 0.000 1.204 156 A CA 1.053 53.026 52.037 -0.106 0.000 0.606 156 A CB -0.400 18.531 19.000 -0.115 0.000 0.849 156 A HN 0.510 nan 8.150 nan 0.000 0.445 157 K N 0.256 120.527 120.400 -0.215 0.000 2.508 157 K HA 0.028 4.349 4.320 0.002 0.000 0.273 157 K C 0.182 176.730 176.600 -0.087 0.000 0.964 157 K CA 0.313 56.465 56.287 -0.225 0.000 0.948 157 K CB 0.288 32.464 32.500 -0.540 0.000 0.917 157 K HN 0.231 nan 8.250 nan 0.000 0.512 158 K N 1.668 122.061 120.400 -0.012 0.000 2.240 158 K HA 0.283 4.604 4.320 0.002 0.000 0.271 158 K C -1.140 175.519 176.600 0.098 0.000 1.018 158 K CA 0.016 56.324 56.287 0.035 0.000 0.874 158 K CB 1.107 33.626 32.500 0.031 0.000 1.098 158 K HN 0.779 nan 8.250 nan 0.000 0.458 159 A N 4.314 127.191 122.820 0.095 0.000 1.745 159 A HA -0.094 4.227 4.320 0.002 0.000 0.374 159 A C -2.564 175.146 177.584 0.210 0.000 0.861 159 A CA -0.597 51.512 52.037 0.120 0.000 0.509 159 A CB -1.498 17.559 19.000 0.095 0.000 2.176 159 A HN 0.604 nan 8.150 nan 0.000 0.304 160 P HA 0.296 nan 4.420 nan 0.000 0.268 160 P C 0.186 177.583 177.300 0.163 0.000 1.208 160 P CA -0.288 62.994 63.100 0.303 0.000 0.777 160 P CB 0.500 32.320 31.700 0.200 0.000 0.875 161 V N 3.084 123.008 119.914 0.017 0.000 2.572 161 V HA 0.039 4.160 4.120 0.002 0.000 0.291 161 V C 0.838 176.874 176.094 -0.097 0.000 1.039 161 V CA 0.062 62.266 62.300 -0.160 0.000 1.055 161 V CB -0.015 31.508 31.823 -0.499 0.000 0.969 161 V HN 0.425 nan 8.190 nan 0.000 0.482 162 K N 3.579 123.942 120.400 -0.061 0.000 2.339 162 K HA 0.647 4.968 4.320 0.002 0.000 0.286 162 K C -0.027 176.541 176.600 -0.053 0.000 1.050 162 K CA 0.103 56.368 56.287 -0.036 0.000 0.956 162 K CB 1.088 33.581 32.500 -0.012 0.000 0.990 162 K HN 0.892 nan 8.250 nan 0.000 0.475 163 A N 3.136 125.931 122.820 -0.041 0.000 2.583 163 A HA 0.808 5.130 4.320 0.002 0.000 0.289 163 A C -1.385 176.190 177.584 -0.014 0.000 1.151 163 A CA -1.022 50.993 52.037 -0.036 0.000 0.695 163 A CB 1.429 20.394 19.000 -0.059 0.000 1.290 163 A HN 0.773 nan 8.150 nan 0.000 0.419 164 M N -0.814 118.787 119.600 0.002 0.000 2.465 164 M HA 0.807 5.288 4.480 0.002 0.000 0.284 164 M C -1.844 174.498 176.300 0.070 0.000 1.212 164 M CA -0.368 54.935 55.300 0.005 0.000 0.910 164 M CB 1.923 34.492 32.600 -0.051 0.000 1.725 164 M HN 0.821 nan 8.290 nan 0.000 0.477 165 F N 3.343 123.249 119.950 -0.073 0.000 2.482 165 F HA 0.825 5.353 4.527 0.002 0.000 0.331 165 F C -1.777 174.018 175.800 -0.009 0.000 1.115 165 F CA -1.064 56.919 58.000 -0.029 0.000 0.955 165 F CB 1.222 40.215 39.000 -0.013 0.000 1.136 165 F HN 0.616 nan 8.300 nan 0.000 0.452 166 I N 7.345 127.425 120.570 -0.817 0.000 2.404 166 I HA 0.465 4.636 4.170 0.002 0.000 0.293 166 I C -1.285 174.308 176.117 -0.873 0.000 0.992 166 I CA -1.020 59.916 61.300 -0.608 0.000 1.149 166 I CB 1.891 39.707 38.000 -0.307 0.000 1.315 166 I HN 0.568 nan 8.210 nan 0.000 0.446 167 L N 4.948 125.895 121.223 -0.460 0.000 2.371 167 L HA 0.653 4.994 4.340 0.002 0.000 0.262 167 L C -1.027 175.766 176.870 -0.129 0.000 1.006 167 L CA 0.089 54.765 54.840 -0.274 0.000 0.818 167 L CB 2.488 44.530 42.059 -0.028 0.000 1.354 167 L HN 0.484 nan 8.230 nan 0.000 0.415 168 S N 2.752 118.398 115.700 -0.090 0.000 2.659 168 S HA 0.938 5.409 4.470 0.002 0.000 0.312 168 S C -0.915 173.651 174.600 -0.057 0.000 1.114 168 S CA -0.249 57.910 58.200 -0.069 0.000 1.063 168 S CB 1.380 64.553 63.200 -0.046 0.000 0.996 168 S HN 0.954 nan 8.310 nan 0.000 0.478 169 A N 1.390 124.161 122.820 -0.082 0.000 2.515 169 A HA 0.844 5.165 4.320 0.002 0.000 0.298 169 A C 0.728 178.272 177.584 -0.066 0.000 1.059 169 A CA -0.223 51.775 52.037 -0.065 0.000 0.698 169 A CB 0.851 19.797 19.000 -0.091 0.000 1.289 169 A HN 1.718 nan 8.150 nan 0.000 0.404 170 G N 0.217 108.990 108.800 -0.045 0.000 2.203 170 G HA2 0.174 4.135 3.960 0.002 0.000 0.263 170 G HA3 0.174 4.135 3.960 0.002 0.000 0.263 170 G C 1.695 176.561 174.900 -0.057 0.000 1.012 170 G CA 1.389 46.453 45.100 -0.061 0.000 0.749 170 G HN 2.919 nan 8.290 nan 0.000 0.512 171 G N -1.670 107.104 108.800 -0.042 0.000 2.147 171 G HA2 0.092 4.053 3.960 0.002 0.000 0.244 171 G HA3 0.092 4.053 3.960 0.002 0.000 0.244 171 G C 0.714 175.590 174.900 -0.040 0.000 1.005 171 G CA 1.325 46.403 45.100 -0.037 0.000 0.713 171 G HN 2.426 nan 8.290 nan 0.000 0.515 172 S N -0.364 115.308 115.700 -0.047 0.000 2.617 172 S HA 0.836 5.308 4.470 0.002 0.000 0.269 172 S C 0.855 175.433 174.600 -0.036 0.000 1.292 172 S CA 0.408 58.581 58.200 -0.045 0.000 1.010 172 S CB 1.995 65.159 63.200 -0.059 0.000 0.944 172 S HN 1.904 nan 8.310 nan 0.000 0.536 173 A N 2.188 124.992 122.820 -0.026 0.000 2.386 173 A HA 0.532 4.853 4.320 0.002 0.000 0.246 173 A C -2.165 175.405 177.584 -0.023 0.000 1.089 173 A CA -1.537 50.488 52.037 -0.021 0.000 0.790 173 A CB -0.861 18.132 19.000 -0.012 0.000 1.042 173 A HN 0.792 nan 8.150 nan 0.000 0.497 174 P HA 0.118 nan 4.420 nan 0.000 0.267 174 P C -1.004 176.290 177.300 -0.011 0.000 1.205 174 P CA 0.540 63.618 63.100 -0.036 0.000 0.765 174 P CB 0.481 32.153 31.700 -0.046 0.000 0.828 175 Q N 1.165 120.971 119.800 0.009 0.000 2.397 175 Q HA 0.470 4.811 4.340 0.002 0.000 0.275 175 Q C -0.793 175.280 176.000 0.122 0.000 1.090 175 Q CA -1.278 54.586 55.803 0.101 0.000 0.809 175 Q CB 2.544 31.404 28.738 0.205 0.000 1.362 175 Q HN 0.190 nan 8.270 nan 0.000 0.431 176 V N 1.465 121.378 119.914 -0.003 0.000 2.498 176 V HA 0.362 4.483 4.120 0.002 0.000 0.279 176 V C -0.012 176.021 176.094 -0.102 0.000 1.048 176 V CA -0.436 61.773 62.300 -0.152 0.000 0.967 176 V CB 1.186 32.663 31.823 -0.577 0.000 0.988 176 V HN 0.855 nan 8.190 nan 0.000 0.473 177 A N 4.422 127.083 122.820 -0.265 0.000 2.404 177 A HA 0.660 4.981 4.320 0.002 0.000 0.273 177 A C 0.693 178.022 177.584 -0.424 0.000 1.144 177 A CA 0.408 52.026 52.037 -0.698 0.000 0.806 177 A CB 0.099 18.953 19.000 -0.244 0.000 1.080 177 A HN 1.034 nan 8.150 nan 0.000 0.509 178 G N 1.491 109.994 108.800 -0.495 0.000 2.642 178 G HA2 0.501 4.463 3.960 0.002 0.000 0.291 178 G HA3 0.501 4.463 3.960 0.002 0.000 0.291 178 G C -0.376 174.321 174.900 -0.338 0.000 1.345 178 G CA -0.992 43.737 45.100 -0.619 0.000 1.043 178 G HN 0.772 nan 8.290 nan 0.000 0.528 179 K N -0.360 119.874 120.400 -0.277 0.000 2.485 179 K HA 0.355 4.676 4.320 0.002 0.000 0.277 179 K C 1.105 177.640 176.600 -0.107 0.000 0.990 179 K CA 1.061 57.256 56.287 -0.153 0.000 0.994 179 K CB 0.703 33.135 32.500 -0.114 0.000 0.906 179 K HN 1.067 nan 8.250 nan 0.000 0.488 180 G N 1.108 109.860 108.800 -0.081 0.000 2.217 180 G HA2 -0.310 3.652 3.960 0.002 0.000 0.246 180 G HA3 -0.310 3.652 3.960 0.002 0.000 0.246 180 G C 0.206 175.080 174.900 -0.042 0.000 0.990 180 G CA 0.319 45.387 45.100 -0.052 0.000 0.627 180 G HN 0.732 nan 8.290 nan 0.000 0.522 181 S N -0.395 115.266 115.700 -0.064 0.000 2.652 181 S HA 0.660 5.131 4.470 0.002 0.000 0.270 181 S C 1.491 176.078 174.600 -0.022 0.000 1.243 181 S CA 0.069 58.260 58.200 -0.014 0.000 0.999 181 S CB 2.095 65.238 63.200 -0.095 0.000 0.973 181 S HN 0.715 nan 8.310 nan 0.000 0.544 182 V N 1.707 121.633 119.914 0.020 0.000 2.358 182 V HA -0.131 3.990 4.120 0.002 0.000 0.246 182 V C 2.976 179.028 176.094 -0.070 0.000 1.047 182 V CA 2.282 64.567 62.300 -0.025 0.000 1.035 182 V CB -1.736 30.081 31.823 -0.010 0.000 0.658 182 V HN 1.024 nan 8.190 nan 0.000 0.452 183 A N -0.119 122.654 122.820 -0.078 0.000 1.908 183 A HA -0.343 3.979 4.320 0.002 0.000 0.218 183 A C 2.223 179.711 177.584 -0.160 0.000 1.181 183 A CA 2.155 54.052 52.037 -0.233 0.000 0.627 183 A CB -0.785 18.042 19.000 -0.287 0.000 0.818 183 A HN 0.643 nan 8.150 nan 0.000 0.445 184 D N 0.025 120.359 120.400 -0.110 0.000 2.123 184 D HA -0.129 4.513 4.640 0.002 0.000 0.196 184 D C 2.061 178.314 176.300 -0.078 0.000 0.992 184 D CA 1.499 55.441 54.000 -0.096 0.000 0.833 184 D CB -0.105 40.628 40.800 -0.113 0.000 0.954 184 D HN 0.355 nan 8.370 nan 0.000 0.455 185 A N 0.773 123.547 122.820 -0.076 0.000 1.930 185 A HA -0.089 4.232 4.320 0.002 0.000 0.217 185 A C 2.487 180.036 177.584 -0.058 0.000 1.175 185 A CA 0.846 52.844 52.037 -0.064 0.000 0.627 185 A CB -0.595 18.365 19.000 -0.067 0.000 0.815 185 A HN 0.342 nan 8.150 nan 0.000 0.443 186 I N -0.513 120.011 120.570 -0.076 0.000 2.252 186 I HA -0.223 3.948 4.170 0.002 0.000 0.245 186 I C 2.395 178.484 176.117 -0.048 0.000 1.102 186 I CA 0.895 62.154 61.300 -0.069 0.000 1.385 186 I CB -0.322 37.611 38.000 -0.112 0.000 1.064 186 I HN 0.288 nan 8.210 nan 0.000 0.414 187 L N 0.048 121.232 121.223 -0.065 0.000 2.012 187 L HA -0.238 4.104 4.340 0.002 0.000 0.210 187 L C 2.750 179.622 176.870 0.003 0.000 1.073 187 L CA 1.485 56.304 54.840 -0.035 0.000 0.748 187 L CB -0.519 41.515 42.059 -0.041 0.000 0.891 187 L HN 0.220 nan 8.230 nan 0.000 0.431 188 S N 0.097 115.793 115.700 -0.005 0.000 2.348 188 S HA -0.170 4.302 4.470 0.002 0.000 0.221 188 S C 1.938 176.564 174.600 0.043 0.000 1.033 188 S CA 1.262 59.472 58.200 0.017 0.000 1.010 188 S CB -0.432 62.765 63.200 -0.006 0.000 0.891 188 S HN 0.291 nan 8.310 nan 0.000 0.442 189 L N 1.104 122.341 121.223 0.023 0.000 2.187 189 L HA -0.138 4.204 4.340 0.002 0.000 0.213 189 L C 2.574 179.492 176.870 0.080 0.000 1.100 189 L CA 1.082 55.941 54.840 0.032 0.000 0.765 189 L CB -0.606 41.457 42.059 0.008 0.000 0.904 189 L HN 0.340 nan 8.230 nan 0.000 0.437 190 A N -0.601 122.284 122.820 0.109 0.000 2.167 190 A HA 0.225 4.546 4.320 0.002 0.000 0.214 190 A C 1.729 179.551 177.584 0.396 0.000 1.151 190 A CA 0.947 53.112 52.037 0.214 0.000 0.735 190 A CB -0.294 18.792 19.000 0.143 0.000 0.802 190 A HN 0.534 nan 8.150 nan 0.000 0.467 191 G N -2.661 106.318 108.800 0.298 0.000 2.138 191 G HA2 0.232 4.194 3.960 0.002 0.000 0.193 191 G HA3 0.232 4.194 3.960 0.002 0.000 0.193 191 G C 0.158 175.261 174.900 0.338 0.000 0.998 191 G CA 0.130 45.489 45.100 0.433 0.000 0.668 191 G HN 1.500 nan 8.290 nan 0.000 0.516 192 A N -0.278 122.617 122.820 0.125 0.000 2.320 192 A HA 0.821 5.143 4.320 0.002 0.000 0.334 192 A C -0.008 177.592 177.584 0.026 0.000 1.147 192 A CA -0.484 51.559 52.037 0.010 0.000 0.820 192 A CB 0.994 19.951 19.000 -0.072 0.000 1.218 192 A HN 0.309 nan 8.150 nan 0.000 0.482 193 E N 1.164 121.369 120.200 0.009 0.000 2.115 193 E HA 0.113 4.465 4.350 0.002 0.000 0.282 193 E C -0.610 175.984 176.600 -0.011 0.000 0.987 193 E CA -0.257 56.149 56.400 0.009 0.000 0.797 193 E CB 0.966 30.677 29.700 0.018 0.000 1.086 193 E HN 0.684 nan 8.360 nan 0.000 0.397 194 N N 2.957 121.646 118.700 -0.019 0.000 2.420 194 N HA -0.003 4.739 4.740 0.002 0.000 0.262 194 N C 0.888 176.382 175.510 -0.027 0.000 1.144 194 N CA -0.355 52.676 53.050 -0.033 0.000 0.952 194 N CB 0.804 39.256 38.487 -0.058 0.000 1.081 194 N HN 0.215 nan 8.380 nan 0.000 0.480 195 V N 3.269 123.175 119.914 -0.013 0.000 2.515 195 V HA -0.124 3.997 4.120 0.002 0.000 0.250 195 V C 1.199 177.310 176.094 0.028 0.000 1.058 195 V CA 1.245 63.553 62.300 0.013 0.000 1.064 195 V CB -0.764 31.077 31.823 0.030 0.000 0.675 195 V HN 0.810 nan 8.190 nan 0.000 0.461 196 A N 0.620 123.437 122.820 -0.005 0.000 2.520 196 A HA 0.307 4.628 4.320 0.002 0.000 0.245 196 A C 1.325 178.851 177.584 -0.098 0.000 1.072 196 A CA 0.691 52.724 52.037 -0.007 0.000 0.761 196 A CB 0.119 19.016 19.000 -0.171 0.000 1.004 196 A HN 0.547 nan 8.150 nan 0.000 0.499 197 T N -0.418 114.131 114.554 -0.009 0.000 3.010 197 T HA 0.197 4.548 4.350 0.002 0.000 0.257 197 T C 0.567 175.244 174.700 -0.038 0.000 1.020 197 T CA 0.551 62.633 62.100 -0.031 0.000 0.938 197 T CB -0.651 68.235 68.868 0.031 0.000 1.049 197 T HN 0.910 nan 8.240 nan 0.000 0.522 198 H N 0.811 119.912 119.070 0.052 0.000 2.597 198 H HA 0.617 5.175 4.556 0.002 0.000 0.370 198 H C -0.021 175.317 175.328 0.015 0.000 1.281 198 H CA -0.813 55.259 56.048 0.041 0.000 1.422 198 H CB 0.376 30.184 29.762 0.076 0.000 1.524 198 H HN -0.090 nan 8.280 nan 0.000 0.607 199 Q N 2.020 121.886 119.800 0.111 0.000 2.243 199 Q HA 0.171 4.513 4.340 0.002 0.000 0.252 199 Q C 0.084 176.156 176.000 0.120 0.000 0.909 199 Q CA -0.434 55.394 55.803 0.041 0.000 0.922 199 Q CB 1.545 30.313 28.738 0.049 0.000 1.215 199 Q HN 0.741 nan 8.270 nan 0.000 0.427 200 Q N -0.028 119.784 119.800 0.019 0.000 1.173 200 Q HA -0.295 4.046 4.340 0.002 0.000 0.334 200 Q C -0.736 175.301 176.000 0.063 0.000 1.010 200 Q CA 1.335 57.172 55.803 0.056 0.000 0.651 200 Q CB -1.312 27.521 28.738 0.160 0.000 4.566 200 Q HN 0.676 nan 8.270 nan 0.000 0.499 201 Y N 0.973 121.387 120.300 0.190 0.000 2.342 201 Y HA 0.554 5.106 4.550 0.003 0.000 0.334 201 Y C 0.625 176.586 175.900 0.101 0.000 1.067 201 Y CA -0.129 58.080 58.100 0.182 0.000 1.128 201 Y CB 1.330 39.853 38.460 0.105 0.000 1.200 201 Y HN 0.083 nan 8.280 nan 0.000 0.464 202 K N 1.314 121.803 120.400 0.149 0.000 2.527 202 K HA 0.398 4.720 4.320 0.002 0.000 0.260 202 K C -1.225 175.430 176.600 0.091 0.000 0.937 202 K CA -0.833 55.457 56.287 0.005 0.000 0.826 202 K CB 2.282 34.608 32.500 -0.289 0.000 1.359 202 K HN 0.503 nan 8.250 nan 0.000 0.434 203 S N 1.622 117.374 115.700 0.086 0.000 2.499 203 S HA 0.342 4.813 4.470 0.002 0.000 0.275 203 S C -0.663 174.054 174.600 0.195 0.000 1.257 203 S CA -0.420 57.848 58.200 0.113 0.000 1.050 203 S CB -0.007 63.223 63.200 0.050 0.000 0.937 203 S HN 0.237 nan 8.310 nan 0.000 0.490 204 Y N 2.326 122.590 120.300 -0.060 0.000 2.323 204 Y HA 0.330 4.882 4.550 0.002 0.000 0.331 204 Y C 1.170 177.045 175.900 -0.042 0.000 1.092 204 Y CA -1.347 56.720 58.100 -0.055 0.000 1.150 204 Y CB 0.911 39.349 38.460 -0.036 0.000 1.200 204 Y HN 0.706 nan 8.280 nan 0.000 0.472 205 S N 1.222 116.936 115.700 0.023 0.000 2.624 205 S HA 0.434 4.906 4.470 0.002 0.000 0.263 205 S C 1.320 175.939 174.600 0.031 0.000 1.287 205 S CA -0.301 57.900 58.200 0.003 0.000 0.990 205 S CB 1.153 64.326 63.200 -0.044 0.000 0.950 205 S HN 0.818 nan 8.310 nan 0.000 0.561 206 A N 0.633 123.460 122.820 0.011 0.000 1.917 206 A HA -0.176 4.145 4.320 0.002 0.000 0.219 206 A C 2.158 179.749 177.584 0.013 0.000 1.182 206 A CA 1.828 53.874 52.037 0.016 0.000 0.633 206 A CB -1.221 17.772 19.000 -0.010 0.000 0.819 206 A HN 0.995 nan 8.150 nan 0.000 0.448 207 E N 0.261 120.451 120.200 -0.018 0.000 2.038 207 E HA -0.187 4.165 4.350 0.002 0.000 0.195 207 E C 2.110 178.702 176.600 -0.013 0.000 1.000 207 E CA 1.769 58.153 56.400 -0.027 0.000 0.803 207 E CB -0.214 29.457 29.700 -0.048 0.000 0.750 207 E HN 0.548 nan 8.360 nan 0.000 0.448 208 S N 0.791 116.468 115.700 -0.038 0.000 2.402 208 S HA -0.140 4.331 4.470 0.002 0.000 0.229 208 S C 1.866 176.560 174.600 0.157 0.000 1.021 208 S CA 0.865 59.022 58.200 -0.072 0.000 0.974 208 S CB -0.225 62.735 63.200 -0.400 0.000 0.800 208 S HN 0.226 nan 8.310 nan 0.000 0.484 209 L N 1.668 123.035 121.223 0.241 0.000 2.044 209 L HA 0.126 4.467 4.340 0.002 0.000 0.205 209 L C 1.911 178.865 176.870 0.140 0.000 1.075 209 L CA 1.450 56.445 54.840 0.259 0.000 0.747 209 L CB -0.454 41.702 42.059 0.162 0.000 0.903 209 L HN 0.244 nan 8.230 nan 0.000 0.435 210 I N -0.515 120.112 120.570 0.094 0.000 2.226 210 I HA -0.285 3.886 4.170 0.002 0.000 0.245 210 I C 2.544 178.699 176.117 0.063 0.000 1.100 210 I CA 1.208 62.551 61.300 0.071 0.000 1.374 210 I CB -0.592 37.435 38.000 0.046 0.000 1.057 210 I HN 0.326 nan 8.210 nan 0.000 0.413 211 A N 0.661 123.513 122.820 0.054 0.000 1.930 211 A HA -0.125 4.196 4.320 0.002 0.000 0.217 211 A C 2.541 180.163 177.584 0.064 0.000 1.175 211 A CA 1.627 53.690 52.037 0.043 0.000 0.627 211 A CB -0.785 18.227 19.000 0.019 0.000 0.815 211 A HN 0.425 nan 8.150 nan 0.000 0.443 212 A N -0.251 122.633 122.820 0.106 0.000 1.978 212 A HA -0.143 4.178 4.320 0.002 0.000 0.220 212 A C 1.200 178.831 177.584 0.077 0.000 1.170 212 A CA 1.583 53.693 52.037 0.122 0.000 0.636 212 A CB -0.703 18.416 19.000 0.199 0.000 0.810 212 A HN 0.926 nan 8.150 nan 0.000 0.448 213 N N -1.002 117.739 118.700 0.069 0.000 2.688 213 N HA -0.110 4.631 4.740 0.002 0.000 0.258 213 N C -2.364 173.169 175.510 0.038 0.000 1.016 213 N CA 0.814 53.895 53.050 0.051 0.000 0.747 213 N CB -0.857 37.655 38.487 0.042 0.000 0.895 213 N HN 0.467 nan 8.380 nan 0.000 0.543 214 P HA 0.140 nan 4.420 nan 0.000 0.279 214 P C 0.090 177.393 177.300 0.004 0.000 1.252 214 P CA -0.218 62.890 63.100 0.013 0.000 0.811 214 P CB 0.807 32.512 31.700 0.008 0.000 1.035 215 E N -0.131 120.057 120.200 -0.019 0.000 2.112 215 E HA 0.042 4.393 4.350 0.002 0.000 0.190 215 E C 0.238 176.811 176.600 -0.045 0.000 0.979 215 E CA 0.757 57.136 56.400 -0.034 0.000 0.814 215 E CB 0.061 29.724 29.700 -0.061 0.000 0.762 215 E HN 0.191 nan 8.360 nan 0.000 0.460 216 V N 1.311 121.192 119.914 -0.056 0.000 2.876 216 V HA 0.384 4.505 4.120 0.002 0.000 0.312 216 V C -0.597 175.484 176.094 -0.023 0.000 1.085 216 V CA -0.736 61.529 62.300 -0.057 0.000 0.945 216 V CB 2.353 34.110 31.823 -0.110 0.000 1.017 216 V HN 0.057 nan 8.190 nan 0.000 0.428 217 I N 3.071 123.640 120.570 -0.002 0.000 2.466 217 I HA 0.521 4.692 4.170 0.002 0.000 0.289 217 I C -0.879 175.260 176.117 0.038 0.000 1.026 217 I CA -0.832 60.480 61.300 0.020 0.000 1.078 217 I CB 2.223 40.245 38.000 0.036 0.000 1.249 217 I HN 0.276 nan 8.210 nan 0.000 0.429 218 V N 6.841 126.806 119.914 0.085 0.000 2.435 218 V HA 0.589 4.710 4.120 0.002 0.000 0.290 218 V C 0.050 176.246 176.094 0.169 0.000 1.030 218 V CA -0.559 61.844 62.300 0.172 0.000 0.881 218 V CB 1.696 33.691 31.823 0.288 0.000 0.983 218 V HN 0.557 nan 8.190 nan 0.000 0.445 219 V N 1.151 121.148 119.914 0.139 0.000 3.158 219 V HA 0.860 4.981 4.120 0.002 0.000 0.311 219 V C 0.043 176.248 176.094 0.186 0.000 1.181 219 V CA -0.566 61.759 62.300 0.042 0.000 1.054 219 V CB 1.958 33.776 31.823 -0.007 0.000 1.085 219 V HN 0.875 nan 8.190 nan 0.000 0.446 220 T N -1.483 113.159 114.554 0.146 0.000 2.899 220 T HA 0.389 4.741 4.350 0.002 0.000 0.284 220 T C 1.011 175.765 174.700 0.091 0.000 1.004 220 T CA 0.324 62.524 62.100 0.166 0.000 1.043 220 T CB 1.221 70.188 68.868 0.165 0.000 1.013 220 T HN 0.823 nan 8.240 nan 0.000 0.518 221 S N 1.102 116.848 115.700 0.078 0.000 2.383 221 S HA -0.132 4.340 4.470 0.002 0.000 0.227 221 S C 2.116 176.743 174.600 0.044 0.000 1.026 221 S CA 1.070 59.300 58.200 0.051 0.000 0.981 221 S CB -0.459 62.766 63.200 0.041 0.000 0.818 221 S HN 0.752 nan 8.310 nan 0.000 0.472 222 Q N 0.975 120.805 119.800 0.049 0.000 2.170 222 Q HA 0.055 4.396 4.340 0.002 0.000 0.203 222 Q C 2.047 178.068 176.000 0.034 0.000 0.976 222 Q CA 1.160 56.987 55.803 0.041 0.000 0.858 222 Q CB -0.418 28.348 28.738 0.046 0.000 0.907 222 Q HN 0.563 nan 8.270 nan 0.000 0.433 223 M N -0.865 118.755 119.600 0.035 0.000 2.288 223 M HA -0.081 4.400 4.480 0.002 0.000 0.266 223 M C 1.334 177.651 176.300 0.029 0.000 1.072 223 M CA 0.940 56.255 55.300 0.024 0.000 1.132 223 M CB 0.303 32.910 32.600 0.011 0.000 1.386 223 M HN 0.098 nan 8.290 nan 0.000 0.432 224 V N -0.280 119.655 119.914 0.035 0.000 2.446 224 V HA -0.158 3.964 4.120 0.002 0.000 0.244 224 V C 0.975 177.086 176.094 0.030 0.000 1.039 224 V CA 1.291 63.613 62.300 0.037 0.000 1.045 224 V CB -0.441 31.401 31.823 0.033 0.000 0.681 224 V HN 0.585 nan 8.190 nan 0.000 0.459 225 D N 0.167 120.583 120.400 0.026 0.000 2.701 225 D HA -0.227 4.414 4.640 0.002 0.000 0.235 225 D C 1.203 177.514 176.300 0.018 0.000 1.155 225 D CA 1.179 55.192 54.000 0.022 0.000 0.649 225 D CB -1.253 39.560 40.800 0.021 0.000 1.050 225 D HN 0.872 nan 8.370 nan 0.000 0.425 226 G N 0.354 109.163 108.800 0.015 0.000 2.184 226 G HA2 -0.300 3.661 3.960 0.002 0.000 0.264 226 G HA3 -0.300 3.661 3.960 0.002 0.000 0.264 226 G C -0.020 174.886 174.900 0.009 0.000 0.975 226 G CA 0.493 45.598 45.100 0.009 0.000 0.642 226 G HN 0.617 nan 8.290 nan 0.000 0.536 227 D N -0.446 119.965 120.400 0.017 0.000 2.358 227 D HA 0.350 4.992 4.640 0.002 0.000 0.253 227 D C 1.256 177.581 176.300 0.042 0.000 1.288 227 D CA -0.618 53.396 54.000 0.024 0.000 0.950 227 D CB 0.375 41.191 40.800 0.027 0.000 1.197 227 D HN 0.072 nan 8.370 nan 0.000 0.550 228 I N 3.003 123.592 120.570 0.032 0.000 2.530 228 I HA -0.246 3.925 4.170 0.002 0.000 0.257 228 I C 1.356 177.591 176.117 0.197 0.000 1.179 228 I CA 0.796 62.134 61.300 0.064 0.000 1.440 228 I CB 0.225 38.187 38.000 -0.063 0.000 1.087 228 I HN 0.278 nan 8.210 nan 0.000 0.440 229 N N 1.090 119.885 118.700 0.158 0.000 2.364 229 N HA -0.154 4.588 4.740 0.002 0.000 0.183 229 N C 1.614 177.196 175.510 0.120 0.000 1.022 229 N CA 0.847 54.006 53.050 0.181 0.000 0.883 229 N CB -0.231 38.321 38.487 0.109 0.000 0.965 229 N HN 0.479 nan 8.380 nan 0.000 0.438 230 R N 0.532 121.086 120.500 0.089 0.000 2.193 230 R HA 0.026 4.367 4.340 0.002 0.000 0.229 230 R C 1.765 178.093 176.300 0.047 0.000 1.110 230 R CA 0.469 56.600 56.100 0.052 0.000 0.988 230 R CB -0.192 30.133 30.300 0.041 0.000 0.871 230 R HN 0.264 nan 8.270 nan 0.000 0.458 231 L N 0.129 121.409 121.223 0.095 0.000 2.551 231 L HA -0.029 4.312 4.340 0.002 0.000 0.228 231 L C 1.968 178.799 176.870 -0.065 0.000 1.153 231 L CA 0.619 55.498 54.840 0.064 0.000 0.851 231 L CB -0.255 41.930 42.059 0.210 0.000 0.959 231 L HN 0.094 nan 8.230 nan 0.000 0.451 232 R N 0.068 120.514 120.500 -0.091 0.000 2.293 232 R HA -0.095 4.246 4.340 0.002 0.000 0.219 232 R C 2.217 178.432 176.300 -0.141 0.000 1.091 232 R CA 1.315 57.295 56.100 -0.201 0.000 1.004 232 R CB -0.179 30.036 30.300 -0.142 0.000 0.865 232 R HN 0.418 nan 8.270 nan 0.000 0.469 233 S N -0.007 115.644 115.700 -0.082 0.000 2.603 233 S HA 0.106 4.578 4.470 0.002 0.000 0.220 233 S C 0.778 175.341 174.600 -0.061 0.000 0.967 233 S CA -0.015 58.149 58.200 -0.061 0.000 0.920 233 S CB -0.022 63.156 63.200 -0.037 0.000 0.773 233 S HN 0.110 nan 8.310 nan 0.000 0.529 234 I N 2.956 123.479 120.570 -0.079 0.000 2.322 234 I HA 0.298 4.469 4.170 0.002 0.000 0.292 234 I C 0.736 176.811 176.117 -0.070 0.000 1.060 234 I CA -0.601 60.660 61.300 -0.065 0.000 1.309 234 I CB 0.545 38.505 38.000 -0.066 0.000 1.415 234 I HN 0.193 nan 8.210 nan 0.000 0.492 235 A N 5.282 128.079 122.820 -0.038 0.000 2.583 235 A HA 0.296 4.617 4.320 0.002 0.000 0.249 235 A C 1.493 179.071 177.584 -0.009 0.000 1.035 235 A CA 0.847 52.871 52.037 -0.022 0.000 0.777 235 A CB -0.561 18.436 19.000 -0.003 0.000 0.942 235 A HN 1.244 nan 8.150 nan 0.000 0.516 236 G N 2.070 110.871 108.800 0.001 0.000 2.234 236 G HA2 -0.345 3.617 3.960 0.002 0.000 0.260 236 G HA3 -0.345 3.617 3.960 0.002 0.000 0.260 236 G C 1.051 175.944 174.900 -0.010 0.000 0.987 236 G CA 0.630 45.757 45.100 0.045 0.000 0.625 236 G HN 1.167 nan 8.290 nan 0.000 0.532 237 I N 1.806 122.310 120.570 -0.110 0.000 2.335 237 I HA -0.156 4.015 4.170 0.002 0.000 0.251 237 I C 2.865 178.751 176.117 -0.384 0.000 1.129 237 I CA 2.557 63.761 61.300 -0.161 0.000 1.402 237 I CB -0.072 37.839 38.000 -0.148 0.000 1.069 237 I HN 0.470 nan 8.210 nan 0.000 0.424 238 T N -3.375 110.729 114.554 -0.750 0.000 3.160 238 T HA -0.082 4.270 4.350 0.002 0.000 0.257 238 T C 1.349 175.598 174.700 -0.752 0.000 1.147 238 T CA 0.671 61.993 62.100 -1.297 0.000 1.064 238 T CB -0.417 67.690 68.868 -1.269 0.000 0.949 238 T HN 0.444 nan 8.240 nan 0.000 0.526 239 H N 1.482 120.440 119.070 -0.188 0.000 2.594 239 H HA 0.240 4.797 4.556 0.002 0.000 0.279 239 H C 0.960 176.296 175.328 0.014 0.000 1.042 239 H CA 0.344 56.360 56.048 -0.054 0.000 1.177 239 H CB 0.266 29.993 29.762 -0.058 0.000 1.524 239 H HN 0.571 nan 8.280 nan 0.000 0.537 240 T N -2.270 112.349 114.554 0.108 0.000 2.882 240 T HA 0.445 4.796 4.350 0.002 0.000 0.287 240 T C 1.649 176.433 174.700 0.141 0.000 1.014 240 T CA -0.094 62.079 62.100 0.123 0.000 1.049 240 T CB 2.019 70.958 68.868 0.118 0.000 1.001 240 T HN 0.123 nan 8.240 nan 0.000 0.525 241 A N 1.589 124.469 122.820 0.101 0.000 1.930 241 A HA 0.217 4.538 4.320 0.002 0.000 0.217 241 A C 2.620 180.252 177.584 0.079 0.000 1.175 241 A CA 1.578 53.663 52.037 0.080 0.000 0.627 241 A CB -1.472 17.558 19.000 0.051 0.000 0.815 241 A HN 1.245 nan 8.150 nan 0.000 0.443 242 A N -1.189 121.680 122.820 0.082 0.000 1.933 242 A HA -0.191 4.130 4.320 0.002 0.000 0.218 242 A C 2.081 179.714 177.584 0.083 0.000 1.175 242 A CA 1.398 53.471 52.037 0.060 0.000 0.628 242 A CB -0.804 18.229 19.000 0.055 0.000 0.814 242 A HN 0.868 nan 8.150 nan 0.000 0.444 243 W N 1.003 122.285 121.300 -0.029 0.000 2.378 243 W HA -0.135 4.526 4.660 0.002 0.000 0.313 243 W C 1.825 178.322 176.519 -0.037 0.000 1.197 243 W CA 1.913 59.235 57.345 -0.038 0.000 1.304 243 W CB -0.356 29.073 29.460 -0.052 0.000 1.148 243 W HN 0.334 nan 8.180 nan 0.000 0.494 244 K N 0.117 120.630 120.400 0.188 0.000 2.032 244 K HA -0.187 4.134 4.320 0.002 0.000 0.209 244 K C 1.321 177.909 176.600 -0.021 0.000 1.048 244 K CA 1.711 58.050 56.287 0.087 0.000 0.927 244 K CB -0.486 32.082 32.500 0.114 0.000 0.712 244 K HN 0.063 nan 8.250 nan 0.000 0.441 245 N N 1.422 120.111 118.700 -0.018 0.000 2.449 245 N HA -0.046 4.695 4.740 0.002 0.000 0.191 245 N C -0.568 174.889 175.510 -0.087 0.000 1.161 245 N CA 0.347 53.372 53.050 -0.042 0.000 0.863 245 N CB 0.417 38.889 38.487 -0.023 0.000 0.980 245 N HN 0.199 nan 8.380 nan 0.000 0.458 246 Q N 0.013 119.723 119.800 -0.149 0.000 2.451 246 Q HA -0.182 4.159 4.340 0.002 0.000 0.305 246 Q C -0.550 175.363 176.000 -0.145 0.000 1.345 246 Q CA 0.417 56.095 55.803 -0.208 0.000 0.854 246 Q CB -0.726 27.897 28.738 -0.191 0.000 1.162 246 Q HN 0.196 nan 8.270 nan 0.000 0.440 247 R N 0.668 121.103 120.500 -0.110 0.000 3.335 247 R HA 0.370 4.711 4.340 0.002 0.000 0.337 247 R C -0.344 175.916 176.300 -0.068 0.000 1.283 247 R CA -0.092 55.957 56.100 -0.085 0.000 1.246 247 R CB 0.211 30.469 30.300 -0.070 0.000 1.464 247 R HN 0.317 nan 8.270 nan 0.000 0.607 248 I N 2.159 122.679 120.570 -0.083 0.000 2.354 248 I HA 0.358 4.529 4.170 0.002 0.000 0.286 248 I C 0.364 176.457 176.117 -0.041 0.000 1.007 248 I CA -0.534 60.739 61.300 -0.046 0.000 1.167 248 I CB 1.254 39.222 38.000 -0.053 0.000 1.320 248 I HN -0.026 nan 8.210 nan 0.000 0.458 249 I N 4.902 125.463 120.570 -0.015 0.000 2.677 249 I HA 0.382 4.554 4.170 0.002 0.000 0.305 249 I C 0.288 176.424 176.117 0.033 0.000 0.988 249 I CA -0.317 60.980 61.300 -0.004 0.000 1.260 249 I CB 1.700 39.694 38.000 -0.010 0.000 1.410 249 I HN 0.415 nan 8.210 nan 0.000 0.523 250 T N 3.671 118.244 114.554 0.032 0.000 2.863 250 T HA 0.563 4.914 4.350 0.002 0.000 0.285 250 T C -1.091 173.643 174.700 0.058 0.000 1.009 250 T CA -0.442 61.691 62.100 0.055 0.000 0.989 250 T CB 2.083 70.972 68.868 0.034 0.000 1.004 250 T HN 0.355 nan 8.240 nan 0.000 0.455 251 V N 2.440 122.407 119.914 0.088 0.000 2.971 251 V HA 0.494 4.616 4.120 0.002 0.000 0.309 251 V C -1.322 174.813 176.094 0.069 0.000 1.130 251 V CA -0.965 61.370 62.300 0.059 0.000 0.964 251 V CB 2.273 34.116 31.823 0.033 0.000 1.029 251 V HN 0.897 nan 8.190 nan 0.000 0.427 252 D N 3.502 123.922 120.400 0.034 0.000 2.401 252 D HA 0.085 4.726 4.640 0.002 0.000 0.254 252 D C 0.901 177.229 176.300 0.046 0.000 1.192 252 D CA 0.614 54.635 54.000 0.034 0.000 0.885 252 D CB 1.742 42.544 40.800 0.004 0.000 1.147 252 D HN 0.730 nan 8.370 nan 0.000 0.478 253 Q N 3.394 123.242 119.800 0.079 0.000 2.181 253 Q HA -0.226 4.115 4.340 0.002 0.000 0.205 253 Q C 0.943 176.983 176.000 0.067 0.000 0.980 253 Q CA 1.668 57.533 55.803 0.103 0.000 0.862 253 Q CB 0.010 28.816 28.738 0.114 0.000 0.905 253 Q HN 0.584 nan 8.270 nan 0.000 0.429 254 N N -0.627 118.101 118.700 0.046 0.000 2.573 254 N HA -0.068 4.673 4.740 0.002 0.000 0.187 254 N C 0.686 176.200 175.510 0.006 0.000 1.107 254 N CA 0.551 53.623 53.050 0.037 0.000 0.918 254 N CB 0.165 38.667 38.487 0.025 0.000 0.966 254 N HN 0.282 nan 8.380 nan 0.000 0.448 255 L N 0.346 121.561 121.223 -0.014 0.000 2.693 255 L HA 0.279 4.621 4.340 0.002 0.000 0.235 255 L C 0.965 177.806 176.870 -0.048 0.000 1.127 255 L CA 0.128 54.944 54.840 -0.040 0.000 0.914 255 L CB 0.128 42.152 42.059 -0.059 0.000 1.193 255 L HN 0.257 nan 8.230 nan 0.000 0.502 256 I N -4.164 116.377 120.570 -0.048 0.000 3.966 256 I HA 0.174 4.346 4.170 0.002 0.000 0.324 256 I C 0.889 176.983 176.117 -0.038 0.000 1.517 256 I CA 0.041 61.276 61.300 -0.108 0.000 1.117 256 I CB 0.336 38.165 38.000 -0.285 0.000 1.190 256 I HN 0.072 nan 8.210 nan 0.000 0.466 257 L N 1.427 122.663 121.223 0.021 0.000 2.638 257 L HA 0.559 4.900 4.340 0.002 0.000 0.232 257 L C 0.905 177.801 176.870 0.043 0.000 1.099 257 L CA 0.236 55.112 54.840 0.060 0.000 0.883 257 L CB 0.716 42.831 42.059 0.093 0.000 1.136 257 L HN 0.421 nan 8.230 nan 0.000 0.492 258 G N -0.133 108.687 108.800 0.033 0.000 2.696 258 G HA2 0.500 4.461 3.960 0.002 0.000 0.295 258 G HA3 0.500 4.461 3.960 0.002 0.000 0.295 258 G C -0.877 174.041 174.900 0.031 0.000 1.398 258 G CA -0.590 44.529 45.100 0.032 0.000 0.920 258 G HN -0.156 nan 8.290 nan 0.000 0.492 259 M N 2.591 122.211 119.600 0.032 0.000 2.497 259 M HA 0.331 4.812 4.480 0.002 0.000 0.336 259 M C 0.841 177.191 176.300 0.084 0.000 1.378 259 M CA -0.186 55.136 55.300 0.037 0.000 1.375 259 M CB 0.494 33.103 32.600 0.015 0.000 1.337 259 M HN 0.564 nan 8.290 nan 0.000 0.461 260 G N 2.134 110.978 108.800 0.073 0.000 2.753 260 G HA2 0.479 4.441 3.960 0.002 0.000 0.285 260 G HA3 0.479 4.441 3.960 0.002 0.000 0.285 260 G C -2.321 172.626 174.900 0.077 0.000 1.344 260 G CA -1.173 43.980 45.100 0.087 0.000 1.050 260 G HN 0.320 nan 8.290 nan 0.000 0.532 261 P HA 0.014 nan 4.420 nan 0.000 0.225 261 P C 1.343 178.676 177.300 0.055 0.000 1.148 261 P CA 0.766 63.913 63.100 0.077 0.000 0.779 261 P CB 0.223 31.978 31.700 0.093 0.000 0.780 262 R N -1.116 119.401 120.500 0.029 0.000 2.388 262 R HA 0.237 4.578 4.340 0.002 0.000 0.247 262 R C 1.887 178.182 176.300 -0.007 0.000 0.931 262 R CA -0.196 55.899 56.100 -0.008 0.000 1.082 262 R CB -0.583 29.667 30.300 -0.082 0.000 1.135 262 R HN 0.256 nan 8.270 nan 0.000 0.525 263 I N 0.909 121.488 120.570 0.016 0.000 2.208 263 I HA -0.303 3.868 4.170 0.002 0.000 0.245 263 I C 2.147 178.271 176.117 0.011 0.000 1.097 263 I CA 1.450 62.757 61.300 0.011 0.000 1.363 263 I CB 0.004 38.020 38.000 0.026 0.000 1.051 263 I HN 0.216 nan 8.210 nan 0.000 0.413 264 A N 0.305 123.139 122.820 0.023 0.000 1.933 264 A HA -0.241 4.080 4.320 0.002 0.000 0.218 264 A C 1.931 179.522 177.584 0.012 0.000 1.175 264 A CA 1.989 54.038 52.037 0.021 0.000 0.628 264 A CB -0.683 18.332 19.000 0.025 0.000 0.814 264 A HN 0.495 nan 8.150 nan 0.000 0.444 265 D N -0.452 119.951 120.400 0.005 0.000 2.092 265 D HA -0.138 4.503 4.640 0.002 0.000 0.193 265 D C 2.030 178.330 176.300 0.000 0.000 0.994 265 D CA 1.644 55.643 54.000 -0.000 0.000 0.828 265 D CB -0.684 40.107 40.800 -0.016 0.000 0.963 265 D HN 0.231 nan 8.370 nan 0.000 0.450 266 V N 0.776 120.683 119.914 -0.012 0.000 2.427 266 V HA -0.177 3.944 4.120 0.002 0.000 0.248 266 V C 2.419 178.516 176.094 0.005 0.000 1.051 266 V CA 1.140 63.431 62.300 -0.014 0.000 1.048 266 V CB -0.098 31.703 31.823 -0.037 0.000 0.666 266 V HN -0.011 nan 8.190 nan 0.000 0.456 267 V N 0.209 120.130 119.914 0.012 0.000 2.358 267 V HA -0.230 3.891 4.120 0.002 0.000 0.246 267 V C 2.433 178.575 176.094 0.079 0.000 1.047 267 V CA 2.415 64.737 62.300 0.037 0.000 1.035 267 V CB -0.651 31.187 31.823 0.025 0.000 0.658 267 V HN 0.652 nan 8.190 nan 0.000 0.452 268 E N -0.195 120.039 120.200 0.058 0.000 2.072 268 E HA -0.189 4.163 4.350 0.002 0.000 0.191 268 E C 2.405 179.077 176.600 0.120 0.000 0.985 268 E CA 1.446 57.894 56.400 0.080 0.000 0.801 268 E CB -0.273 29.450 29.700 0.039 0.000 0.750 268 E HN 0.517 nan 8.360 nan 0.000 0.452 269 S N 0.854 116.599 115.700 0.074 0.000 2.356 269 S HA -0.148 4.324 4.470 0.002 0.000 0.223 269 S C 2.015 176.656 174.600 0.069 0.000 1.032 269 S CA 0.829 59.066 58.200 0.062 0.000 1.005 269 S CB -0.137 63.081 63.200 0.030 0.000 0.867 269 S HN 0.183 nan 8.310 nan 0.000 0.449 270 L N 2.008 123.270 121.223 0.066 0.000 2.083 270 L HA -0.047 4.294 4.340 0.002 0.000 0.209 270 L C 2.342 179.262 176.870 0.083 0.000 1.083 270 L CA 2.338 57.207 54.840 0.048 0.000 0.752 270 L CB -1.159 40.916 42.059 0.027 0.000 0.899 270 L HN 0.552 nan 8.230 nan 0.000 0.433 271 H N -0.468 118.648 119.070 0.077 0.000 2.387 271 H HA -0.170 4.387 4.556 0.002 0.000 0.299 271 H C 1.930 177.379 175.328 0.201 0.000 1.099 271 H CA 2.058 58.210 56.048 0.174 0.000 1.315 271 H CB 0.263 30.130 29.762 0.174 0.000 1.380 271 H HN 0.576 nan 8.280 nan 0.000 0.513 272 Q N 0.164 120.058 119.800 0.156 0.000 2.084 272 Q HA -0.166 4.175 4.340 0.002 0.000 0.202 272 Q C 2.430 178.446 176.000 0.026 0.000 0.978 272 Q CA 1.505 57.370 55.803 0.103 0.000 0.844 272 Q CB -0.011 28.788 28.738 0.102 0.000 0.898 272 Q HN 0.604 nan 8.270 nan 0.000 0.426 273 Q N 0.333 120.131 119.800 -0.004 0.000 2.172 273 Q HA -0.050 4.291 4.340 0.002 0.000 0.200 273 Q C 1.997 177.917 176.000 -0.133 0.000 0.964 273 Q CA 0.790 56.564 55.803 -0.049 0.000 0.855 273 Q CB 0.069 28.783 28.738 -0.039 0.000 0.918 273 Q HN 0.350 nan 8.270 nan 0.000 0.444 274 L N -1.090 120.004 121.223 -0.216 0.000 2.275 274 L HA -0.069 4.272 4.340 0.002 0.000 0.215 274 L C 0.475 176.924 176.870 -0.701 0.000 1.119 274 L CA 0.475 55.006 54.840 -0.516 0.000 0.790 274 L CB 0.104 41.740 42.059 -0.704 0.000 0.919 274 L HN 0.343 nan 8.230 nan 0.000 0.443 275 W N -0.640 120.545 121.300 -0.191 0.000 2.162 275 W HA 0.269 4.930 4.660 0.002 0.000 0.292 275 W C -2.081 174.372 176.519 -0.109 0.000 0.998 275 W CA -1.572 55.680 57.345 -0.156 0.000 1.570 275 W CB 0.342 29.672 29.460 -0.217 0.000 1.644 275 W HN -0.103 nan 8.180 nan 0.000 0.360 276 P HA -0.226 nan 4.420 nan 0.000 0.212 276 P C 0.566 177.906 177.300 0.067 0.000 1.174 276 P CA 2.421 65.549 63.100 0.046 0.000 0.934 276 P CB 0.509 32.218 31.700 0.015 0.000 0.791 277 Q N 0.000 119.843 119.800 0.071 0.000 2.315 277 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 277 Q CA 0.000 55.839 55.803 0.060 0.000 1.022 277 Q CB 0.000 28.760 28.738 0.037 0.000 1.108 277 Q HN 0.000 nan 8.270 nan 0.000 0.481