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_C DATA FIRST_RESID 23 DATA SEQUENCE AERIVVAGGS LTELIYAMGA GERVVGVDET TSYPPETAKL PHIGYWKQLS DATA SEQUENCE SEGILSLRPD SVITWQDAGP QIVLDQLRAQ KVNVVTLPRV PATLEQMYAN DATA SEQUENCE IRQLAKTLQV PEQGDALVTQ INQRLERVQQ NVAAKKAPVK AMFILSAGGS DATA SEQUENCE APQVAGKGSV ADAILSLAGA ENVATHQQYK SYSAESLIAA NPEVIVVTSQ DATA SEQUENCE MVDGDINRLR SIAGITHTAA WKNQRIITVD QNLILGMGPR IADVVESLHQ DATA SEQUENCE QLWPQ 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 23 A HA 0.000 nan 4.320 nan 0.000 0.244 23 A C 0.000 177.568 177.584 -0.026 0.000 1.274 23 A CA 0.000 52.022 52.037 -0.025 0.000 0.836 23 A CB 0.000 18.984 19.000 -0.026 0.000 0.831 24 E N 1.583 121.763 120.200 -0.032 0.000 2.316 24 E HA 0.405 4.752 4.350 -0.005 0.000 0.275 24 E C -0.313 176.265 176.600 -0.036 0.000 1.029 24 E CA -0.328 56.052 56.400 -0.033 0.000 0.871 24 E CB 0.516 30.194 29.700 -0.037 0.000 1.022 24 E HN 0.503 nan 8.360 nan 0.000 0.418 25 R N 4.836 125.319 120.500 -0.030 0.000 2.265 25 R HA 0.439 4.776 4.340 -0.005 0.000 0.328 25 R C -0.511 175.771 176.300 -0.030 0.000 0.969 25 R CA -0.412 55.671 56.100 -0.028 0.000 0.832 25 R CB 0.933 31.221 30.300 -0.019 0.000 1.139 25 R HN 0.497 nan 8.270 nan 0.000 0.457 26 I N 2.660 123.208 120.570 -0.037 0.000 2.474 26 I HA 0.385 4.552 4.170 -0.005 0.000 0.294 26 I C -0.430 175.668 176.117 -0.032 0.000 1.005 26 I CA -1.253 60.024 61.300 -0.039 0.000 1.113 26 I CB 2.284 40.252 38.000 -0.054 0.000 1.289 26 I HN 0.199 nan 8.210 nan 0.000 0.436 27 V N 6.515 126.411 119.914 -0.030 0.000 2.448 27 V HA 0.402 4.519 4.120 -0.005 0.000 0.295 27 V C -0.216 175.854 176.094 -0.039 0.000 1.025 27 V CA -0.618 61.665 62.300 -0.028 0.000 0.859 27 V CB 2.133 33.945 31.823 -0.018 0.000 0.988 27 V HN 0.402 nan 8.190 nan 0.000 0.431 28 V N 3.851 123.737 119.914 -0.046 0.000 2.459 28 V HA 0.815 4.931 4.120 -0.005 0.000 0.295 28 V C 0.272 176.330 176.094 -0.061 0.000 1.029 28 V CA -0.598 61.660 62.300 -0.071 0.000 0.874 28 V CB 1.683 33.466 31.823 -0.067 0.000 0.985 28 V HN 0.946 nan 8.190 nan 0.000 0.438 29 A N 3.394 126.174 122.820 -0.066 0.000 2.323 29 A HA 0.889 5.206 4.320 -0.005 0.000 0.305 29 A C 0.290 177.852 177.584 -0.037 0.000 1.275 29 A CA 0.000 52.057 52.037 0.034 0.000 0.804 29 A CB 0.744 19.825 19.000 0.134 0.000 1.152 29 A HN 1.930 nan 8.150 nan 0.000 0.487 30 G N 1.157 109.982 108.800 0.042 0.000 2.897 30 G HA2 0.394 4.350 3.960 -0.005 0.000 0.392 30 G HA3 0.394 4.350 3.960 -0.005 0.000 0.392 30 G C 0.656 175.566 174.900 0.017 0.000 1.263 30 G CA -0.067 45.022 45.100 -0.019 0.000 1.185 30 G HN 1.499 nan 8.290 nan 0.000 0.573 31 G N 1.231 110.123 108.800 0.153 0.000 2.513 31 G HA2 -0.191 3.765 3.960 -0.005 0.000 0.219 31 G HA3 -0.191 3.765 3.960 -0.005 0.000 0.219 31 G C 2.132 177.090 174.900 0.096 0.000 1.160 31 G CA 2.164 47.335 45.100 0.118 0.000 0.767 31 G HN 1.462 nan 8.290 nan 0.000 0.571 32 S N -0.061 115.729 115.700 0.149 0.000 2.370 32 S HA -0.054 4.413 4.470 -0.005 0.000 0.226 32 S C 2.458 177.088 174.600 0.051 0.000 1.033 32 S CA 1.319 59.612 58.200 0.155 0.000 1.011 32 S CB -0.274 63.112 63.200 0.311 0.000 0.852 32 S HN 0.366 nan 8.310 nan 0.000 0.457 33 L N 0.451 121.604 121.223 -0.116 0.000 2.046 33 L HA -0.098 4.239 4.340 -0.005 0.000 0.208 33 L C 2.731 179.550 176.870 -0.086 0.000 1.077 33 L CA 1.531 56.228 54.840 -0.238 0.000 0.747 33 L CB -1.234 40.499 42.059 -0.544 0.000 0.896 33 L HN 0.308 nan 8.230 nan 0.000 0.432 34 T N -0.563 113.964 114.554 -0.044 0.000 2.684 34 T HA -0.215 4.132 4.350 -0.005 0.000 0.267 34 T C 1.737 176.512 174.700 0.125 0.000 1.036 34 T CA 1.545 63.672 62.100 0.045 0.000 1.148 34 T CB -0.218 68.647 68.868 -0.005 0.000 0.863 34 T HN 0.405 nan 8.240 nan 0.000 0.436 35 E N 0.741 120.995 120.200 0.089 0.000 2.085 35 E HA -0.086 4.261 4.350 -0.005 0.000 0.194 35 E C 2.305 178.992 176.600 0.145 0.000 0.994 35 E CA 0.924 57.405 56.400 0.134 0.000 0.801 35 E CB -0.356 29.444 29.700 0.167 0.000 0.743 35 E HN 0.433 nan 8.360 nan 0.000 0.453 36 L N 0.683 121.963 121.223 0.096 0.000 2.042 36 L HA -0.209 4.128 4.340 -0.005 0.000 0.210 36 L C 2.508 179.414 176.870 0.060 0.000 1.076 36 L CA 1.016 55.897 54.840 0.070 0.000 0.749 36 L CB -0.404 41.675 42.059 0.034 0.000 0.893 36 L HN 0.161 nan 8.230 nan 0.000 0.432 37 I N -1.676 118.929 120.570 0.059 0.000 2.286 37 I HA -0.313 3.854 4.170 -0.005 0.000 0.248 37 I C 2.344 178.458 176.117 -0.005 0.000 1.115 37 I CA 1.439 62.746 61.300 0.011 0.000 1.392 37 I CB -0.262 37.732 38.000 -0.010 0.000 1.065 37 I HN 0.150 nan 8.210 nan 0.000 0.418 38 Y N 0.514 120.794 120.300 -0.032 0.000 2.263 38 Y HA -0.065 4.482 4.550 -0.005 0.000 0.292 38 Y C 2.585 178.473 175.900 -0.020 0.000 1.130 38 Y CA 1.115 59.194 58.100 -0.034 0.000 1.179 38 Y CB -0.554 37.877 38.460 -0.049 0.000 0.998 38 Y HN 0.074 nan 8.280 nan 0.000 0.532 39 A N -0.793 122.117 122.820 0.150 0.000 2.121 39 A HA -0.149 4.168 4.320 -0.005 0.000 0.218 39 A C 2.104 179.711 177.584 0.038 0.000 1.154 39 A CA 1.197 53.288 52.037 0.090 0.000 0.679 39 A CB -0.683 18.372 19.000 0.093 0.000 0.795 39 A HN 0.517 nan 8.150 nan 0.000 0.458 40 M N -1.598 118.011 119.600 0.016 0.000 2.556 40 M HA 0.196 4.672 4.480 -0.005 0.000 0.245 40 M C 1.231 177.507 176.300 -0.040 0.000 1.128 40 M CA 0.950 56.240 55.300 -0.016 0.000 1.069 40 M CB 0.315 32.900 32.600 -0.025 0.000 1.469 40 M HN 0.595 nan 8.290 nan 0.000 0.494 41 G N -0.047 108.721 108.800 -0.054 0.000 2.143 41 G HA2 -0.259 3.698 3.960 -0.005 0.000 0.249 41 G HA3 -0.259 3.698 3.960 -0.005 0.000 0.249 41 G C 0.475 175.299 174.900 -0.126 0.000 0.981 41 G CA 0.299 45.352 45.100 -0.077 0.000 0.665 41 G HN 0.616 nan 8.290 nan 0.000 0.528 42 A N 0.213 122.932 122.820 -0.168 0.000 2.423 42 A HA 0.656 4.973 4.320 -0.005 0.000 0.246 42 A C 2.255 179.631 177.584 -0.345 0.000 1.278 42 A CA 1.297 53.217 52.037 -0.195 0.000 0.903 42 A CB -0.280 18.633 19.000 -0.144 0.000 0.997 42 A HN 1.446 nan 8.150 nan 0.000 0.510 43 G N 0.573 109.037 108.800 -0.560 0.000 2.469 43 G HA2 -0.256 3.700 3.960 -0.005 0.000 0.220 43 G HA3 -0.256 3.700 3.960 -0.005 0.000 0.220 43 G C 1.192 175.694 174.900 -0.663 0.000 1.136 43 G CA 1.119 45.503 45.100 -1.193 0.000 0.759 43 G HN 0.677 nan 8.290 nan 0.000 0.562 44 E N 0.061 120.058 120.200 -0.338 0.000 2.209 44 E HA -0.108 4.238 4.350 -0.005 0.000 0.196 44 E C 2.496 179.013 176.600 -0.139 0.000 0.993 44 E CA 0.513 56.807 56.400 -0.176 0.000 0.819 44 E CB -0.100 29.531 29.700 -0.115 0.000 0.745 44 E HN 0.382 nan 8.360 nan 0.000 0.477 45 R N 0.565 120.968 120.500 -0.161 0.000 2.299 45 R HA 0.068 4.405 4.340 -0.005 0.000 0.197 45 R C 0.048 176.292 176.300 -0.092 0.000 0.971 45 R CA -0.067 55.967 56.100 -0.109 0.000 1.030 45 R CB 0.458 30.697 30.300 -0.101 0.000 0.932 45 R HN -0.060 nan 8.270 nan 0.000 0.477 46 V N 2.097 121.943 119.914 -0.113 0.000 2.455 46 V HA -0.002 4.115 4.120 -0.005 0.000 0.273 46 V C 1.193 177.285 176.094 -0.003 0.000 1.045 46 V CA 0.064 62.338 62.300 -0.044 0.000 0.976 46 V CB 1.444 33.276 31.823 0.015 0.000 0.993 46 V HN 0.101 nan 8.190 nan 0.000 0.475 47 V N 1.857 121.766 119.914 -0.007 0.000 3.605 47 V HA 0.723 4.840 4.120 -0.005 0.000 0.284 47 V C 0.642 176.735 176.094 -0.001 0.000 1.386 47 V CA 0.685 62.985 62.300 -0.001 0.000 1.053 47 V CB 0.177 31.996 31.823 -0.007 0.000 0.857 47 V HN 0.901 nan 8.190 nan 0.000 0.436 48 G N -0.175 108.618 108.800 -0.012 0.000 2.667 48 G HA2 0.628 4.585 3.960 -0.005 0.000 0.294 48 G HA3 0.628 4.585 3.960 -0.005 0.000 0.294 48 G C -1.352 173.506 174.900 -0.070 0.000 1.467 48 G CA 0.118 45.197 45.100 -0.034 0.000 0.852 48 G HN 1.104 nan 8.290 nan 0.000 0.521 49 V N -1.787 118.039 119.914 -0.147 0.000 3.156 49 V HA 0.921 5.038 4.120 -0.005 0.000 0.310 49 V C -0.856 175.127 176.094 -0.185 0.000 1.234 49 V CA -0.779 61.406 62.300 -0.191 0.000 1.065 49 V CB 1.918 33.552 31.823 -0.314 0.000 1.088 49 V HN 0.961 nan 8.190 nan 0.000 0.451 50 D N -0.926 119.394 120.400 -0.134 0.000 2.487 50 D HA 0.330 4.966 4.640 -0.005 0.000 0.262 50 D C 0.467 176.708 176.300 -0.098 0.000 1.130 50 D CA -0.440 53.509 54.000 -0.086 0.000 1.038 50 D CB 1.707 42.519 40.800 0.019 0.000 1.142 50 D HN 0.691 nan 8.370 nan 0.000 0.575 51 E N -1.113 118.946 120.200 -0.234 0.000 2.409 51 E HA -0.085 4.262 4.350 -0.005 0.000 0.198 51 E C 1.400 177.967 176.600 -0.055 0.000 1.024 51 E CA 1.095 57.351 56.400 -0.241 0.000 0.861 51 E CB -0.131 29.107 29.700 -0.770 0.000 0.788 51 E HN 0.661 nan 8.360 nan 0.000 0.521 52 T N -2.081 112.505 114.554 0.055 0.000 3.100 52 T HA 0.005 4.352 4.350 -0.005 0.000 0.253 52 T C 1.031 175.837 174.700 0.177 0.000 1.118 52 T CA 0.001 62.230 62.100 0.215 0.000 1.058 52 T CB 0.085 69.199 68.868 0.409 0.000 0.953 52 T HN -0.196 nan 8.240 nan 0.000 0.515 53 T N 3.106 117.730 114.554 0.118 0.000 2.761 53 T HA 0.415 4.762 4.350 -0.005 0.000 0.296 53 T C 0.877 175.673 174.700 0.161 0.000 0.934 53 T CA -0.012 62.132 62.100 0.073 0.000 1.091 53 T CB 1.008 69.820 68.868 -0.094 0.000 0.896 53 T HN 0.497 nan 8.240 nan 0.000 0.515 54 S N 2.520 118.314 115.700 0.156 0.000 2.960 54 S HA 0.291 4.758 4.470 -0.005 0.000 0.256 54 S C -0.491 174.229 174.600 0.201 0.000 1.017 54 S CA -0.589 57.719 58.200 0.179 0.000 1.144 54 S CB 0.097 63.386 63.200 0.150 0.000 1.109 54 S HN 0.646 nan 8.310 nan 0.000 0.638 55 Y N 1.798 122.079 120.300 -0.031 0.000 2.558 55 Y HA 0.578 5.125 4.550 -0.006 0.000 0.333 55 Y C -3.033 172.752 175.900 -0.193 0.000 1.125 55 Y CA -1.436 56.615 58.100 -0.080 0.000 1.039 55 Y CB 1.977 40.416 38.460 -0.035 0.000 1.331 55 Y HN -0.017 nan 8.280 nan 0.000 0.456 56 P HA 0.270 nan 4.420 nan 0.000 0.276 56 P C -2.542 174.356 177.300 -0.669 0.000 1.261 56 P CA -1.347 60.967 63.100 -1.311 0.000 0.800 56 P CB 1.158 32.275 31.700 -0.971 0.000 1.066 57 P HA -0.226 nan 4.420 nan 0.000 0.218 57 P C 1.392 178.598 177.300 -0.156 0.000 1.152 57 P CA 1.798 64.771 63.100 -0.211 0.000 0.857 57 P CB -0.264 31.353 31.700 -0.139 0.000 0.787 58 E N -0.685 119.404 120.200 -0.186 0.000 2.472 58 E HA -0.111 4.236 4.350 -0.005 0.000 0.200 58 E C 1.127 177.676 176.600 -0.085 0.000 1.046 58 E CA 1.549 57.893 56.400 -0.092 0.000 0.871 58 E CB -1.272 28.416 29.700 -0.021 0.000 0.806 58 E HN 0.352 nan 8.360 nan 0.000 0.533 59 T N -2.304 112.139 114.554 -0.184 0.000 3.088 59 T HA 0.333 4.680 4.350 -0.005 0.000 0.259 59 T C 2.023 176.758 174.700 0.058 0.000 1.122 59 T CA 0.488 62.514 62.100 -0.123 0.000 1.095 59 T CB 0.161 68.872 68.868 -0.262 0.000 0.930 59 T HN 0.213 nan 8.240 nan 0.000 0.508 60 A N 3.248 126.096 122.820 0.046 0.000 1.986 60 A HA -0.167 4.150 4.320 -0.005 0.000 0.220 60 A C 2.308 179.939 177.584 0.077 0.000 1.171 60 A CA 1.842 53.925 52.037 0.077 0.000 0.640 60 A CB -0.670 18.335 19.000 0.008 0.000 0.811 60 A HN 0.820 nan 8.150 nan 0.000 0.451 61 K N -0.615 119.818 120.400 0.056 0.000 2.432 61 K HA 0.217 4.534 4.320 -0.005 0.000 0.196 61 K C 0.228 176.871 176.600 0.071 0.000 1.038 61 K CA 0.049 56.365 56.287 0.048 0.000 0.986 61 K CB -0.347 32.172 32.500 0.031 0.000 0.782 61 K HN 0.410 nan 8.250 nan 0.000 0.485 62 L N 3.214 124.498 121.223 0.101 0.000 2.395 62 L HA 0.288 4.624 4.340 -0.005 0.000 0.269 62 L C -2.070 174.899 176.870 0.165 0.000 1.133 62 L CA -2.532 52.359 54.840 0.085 0.000 0.812 62 L CB 0.514 42.584 42.059 0.020 0.000 1.125 62 L HN 0.025 nan 8.230 nan 0.000 0.452 63 P HA 0.075 nan 4.420 nan 0.000 0.276 63 P C -1.141 176.239 177.300 0.133 0.000 1.235 63 P CA -0.011 63.167 63.100 0.129 0.000 0.772 63 P CB 0.382 32.117 31.700 0.058 0.000 0.871 64 H N 3.857 122.909 119.070 -0.029 0.000 2.640 64 H HA 0.419 4.972 4.556 -0.006 0.000 0.297 64 H C 0.091 175.381 175.328 -0.064 0.000 1.073 64 H CA -0.574 55.443 56.048 -0.051 0.000 1.305 64 H CB 0.838 30.560 29.762 -0.067 0.000 1.404 64 H HN 0.304 nan 8.280 nan 0.000 0.459 65 I N 2.483 123.064 120.570 0.019 0.000 2.436 65 I HA 0.314 4.481 4.170 -0.005 0.000 0.289 65 I C 0.802 176.900 176.117 -0.031 0.000 1.010 65 I CA -0.365 60.934 61.300 -0.001 0.000 1.098 65 I CB 1.916 39.925 38.000 0.014 0.000 1.266 65 I HN 0.864 nan 8.210 nan 0.000 0.434 66 G N 4.581 113.358 108.800 -0.039 0.000 2.692 66 G HA2 -0.265 3.692 3.960 -0.005 0.000 0.248 66 G HA3 -0.265 3.692 3.960 -0.005 0.000 0.248 66 G C -1.336 173.467 174.900 -0.163 0.000 1.340 66 G CA -0.264 44.836 45.100 0.001 0.000 0.896 66 G HN 0.525 nan 8.290 nan 0.000 0.570 67 Y N -0.811 119.507 120.300 0.029 0.000 2.576 67 Y HA 0.525 5.073 4.550 -0.003 0.000 0.346 67 Y C 1.358 177.284 175.900 0.044 0.000 1.018 67 Y CA -0.416 57.689 58.100 0.008 0.000 1.050 67 Y CB 1.116 39.500 38.460 -0.127 0.000 1.280 67 Y HN 0.799 nan 8.280 nan 0.000 0.474 68 W N 0.442 121.890 121.300 0.247 0.000 2.465 68 W HA -0.008 4.650 4.660 -0.004 0.000 0.268 68 W C 0.251 176.888 176.519 0.196 0.000 1.242 68 W CA 1.079 58.547 57.345 0.204 0.000 1.248 68 W CB -0.332 29.291 29.460 0.271 0.000 1.118 68 W HN 0.519 nan 8.180 nan 0.000 0.587 69 K N 0.224 120.350 120.400 -0.457 0.000 2.400 69 K HA 0.015 4.332 4.320 -0.005 0.000 0.194 69 K C 0.780 177.293 176.600 -0.146 0.000 1.033 69 K CA 0.620 56.642 56.287 -0.440 0.000 1.021 69 K CB 0.109 32.161 32.500 -0.746 0.000 0.808 69 K HN -0.048 nan 8.250 nan 0.000 0.505 70 Q N 1.173 120.956 119.800 -0.028 0.000 3.662 70 Q HA 0.234 4.571 4.340 -0.005 0.000 0.237 70 Q C -1.147 174.915 176.000 0.103 0.000 0.895 70 Q CA -0.089 55.734 55.803 0.034 0.000 0.767 70 Q CB 1.093 29.836 28.738 0.009 0.000 1.469 70 Q HN 0.185 nan 8.270 nan 0.000 0.424 71 L N 0.734 122.015 121.223 0.098 0.000 2.439 71 L HA 0.255 4.591 4.340 -0.005 0.000 0.269 71 L C 0.805 177.718 176.870 0.071 0.000 1.179 71 L CA 0.057 54.956 54.840 0.097 0.000 0.828 71 L CB 0.778 42.898 42.059 0.101 0.000 1.106 71 L HN 0.217 nan 8.230 nan 0.000 0.467 72 S N 0.909 116.646 115.700 0.062 0.000 2.461 72 S HA 0.136 4.603 4.470 -0.005 0.000 0.322 72 S C 0.892 175.515 174.600 0.038 0.000 1.063 72 S CA -0.540 57.688 58.200 0.047 0.000 1.120 72 S CB 1.356 64.582 63.200 0.043 0.000 0.968 72 S HN 0.698 nan 8.310 nan 0.000 0.467 73 S N 4.137 119.858 115.700 0.035 0.000 2.353 73 S HA -0.155 4.312 4.470 -0.005 0.000 0.222 73 S C 1.492 176.106 174.600 0.023 0.000 1.035 73 S CA 2.212 60.429 58.200 0.029 0.000 1.025 73 S CB -0.402 62.814 63.200 0.026 0.000 0.902 73 S HN 0.877 nan 8.310 nan 0.000 0.440 74 E N 0.468 120.681 120.200 0.022 0.000 2.077 74 E HA 0.000 4.347 4.350 -0.005 0.000 0.193 74 E C 2.258 178.869 176.600 0.018 0.000 0.989 74 E CA 1.128 57.539 56.400 0.019 0.000 0.800 74 E CB -0.883 28.828 29.700 0.018 0.000 0.746 74 E HN 0.579 nan 8.360 nan 0.000 0.452 75 G N 0.935 109.748 108.800 0.021 0.000 2.421 75 G HA2 -0.240 3.717 3.960 -0.005 0.000 0.216 75 G HA3 -0.240 3.717 3.960 -0.005 0.000 0.216 75 G C 1.652 176.562 174.900 0.017 0.000 1.171 75 G CA 0.882 45.994 45.100 0.020 0.000 0.775 75 G HN 0.159 nan 8.290 nan 0.000 0.543 76 I N 0.367 120.948 120.570 0.018 0.000 2.202 76 I HA -0.102 4.065 4.170 -0.005 0.000 0.242 76 I C 2.660 178.783 176.117 0.011 0.000 1.091 76 I CA 0.665 61.974 61.300 0.014 0.000 1.368 76 I CB -0.189 37.822 38.000 0.019 0.000 1.058 76 I HN 0.109 nan 8.210 nan 0.000 0.410 77 L N 0.455 121.686 121.223 0.013 0.000 2.201 77 L HA -0.166 4.171 4.340 -0.005 0.000 0.212 77 L C 2.673 179.548 176.870 0.008 0.000 1.105 77 L CA 1.393 56.239 54.840 0.010 0.000 0.775 77 L CB -0.639 41.426 42.059 0.011 0.000 0.913 77 L HN 0.376 nan 8.230 nan 0.000 0.440 78 S N -0.236 115.470 115.700 0.010 0.000 2.500 78 S HA -0.078 4.388 4.470 -0.005 0.000 0.239 78 S C 1.577 176.181 174.600 0.007 0.000 0.989 78 S CA 0.671 58.877 58.200 0.009 0.000 0.951 78 S CB -0.369 62.837 63.200 0.011 0.000 0.759 78 S HN 0.470 nan 8.310 nan 0.000 0.523 79 L N 0.132 121.359 121.223 0.006 0.000 2.607 79 L HA 0.371 4.708 4.340 -0.005 0.000 0.228 79 L C 0.439 177.309 176.870 0.000 0.000 1.123 79 L CA -0.413 54.429 54.840 0.003 0.000 0.890 79 L CB -0.344 41.716 42.059 0.002 0.000 1.103 79 L HN 0.181 nan 8.230 nan 0.000 0.468 80 R N -0.376 120.125 120.500 0.001 0.000 3.251 80 R HA -0.147 4.190 4.340 -0.005 0.000 0.249 80 R C -2.312 173.985 176.300 -0.004 0.000 0.949 80 R CA -0.152 55.947 56.100 -0.001 0.000 0.645 80 R CB -1.795 28.504 30.300 -0.001 0.000 1.065 80 R HN 0.288 nan 8.270 nan 0.000 0.452 81 P HA 0.056 nan 4.420 nan 0.000 0.277 81 P C -0.249 177.045 177.300 -0.010 0.000 1.240 81 P CA -0.170 62.925 63.100 -0.009 0.000 0.798 81 P CB 0.831 32.526 31.700 -0.009 0.000 0.979 82 D N -0.490 119.902 120.400 -0.014 0.000 2.338 82 D HA 0.026 4.662 4.640 -0.005 0.000 0.208 82 D C 0.671 176.961 176.300 -0.015 0.000 0.997 82 D CA 0.989 54.981 54.000 -0.014 0.000 0.880 82 D CB 0.503 41.292 40.800 -0.018 0.000 0.980 82 D HN 0.500 nan 8.370 nan 0.000 0.509 83 S N -0.493 115.195 115.700 -0.019 0.000 2.579 83 S HA 0.613 5.079 4.470 -0.005 0.000 0.272 83 S C -0.962 173.624 174.600 -0.024 0.000 1.141 83 S CA -0.789 57.398 58.200 -0.021 0.000 0.843 83 S CB 2.638 65.821 63.200 -0.028 0.000 1.122 83 S HN -0.174 nan 8.310 nan 0.000 0.468 84 V N 2.019 121.919 119.914 -0.023 0.000 2.638 84 V HA 0.557 4.674 4.120 -0.005 0.000 0.306 84 V C -0.895 175.173 176.094 -0.043 0.000 1.052 84 V CA -0.587 61.697 62.300 -0.026 0.000 0.885 84 V CB 1.532 33.350 31.823 -0.007 0.000 0.999 84 V HN 0.921 nan 8.190 nan 0.000 0.424 85 I N 3.753 124.281 120.570 -0.071 0.000 2.406 85 I HA 0.723 4.890 4.170 -0.005 0.000 0.290 85 I C 0.015 176.028 176.117 -0.172 0.000 0.999 85 I CA -0.002 61.228 61.300 -0.116 0.000 1.124 85 I CB 2.159 40.077 38.000 -0.136 0.000 1.289 85 I HN 0.726 nan 8.210 nan 0.000 0.441 86 T N 3.724 118.159 114.554 -0.198 0.000 2.661 86 T HA 0.397 4.744 4.350 -0.005 0.000 0.305 86 T C -1.916 172.624 174.700 -0.267 0.000 1.441 86 T CA -0.531 61.403 62.100 -0.277 0.000 0.999 86 T CB 0.694 69.540 68.868 -0.037 0.000 1.650 86 T HN 0.425 nan 8.240 nan 0.000 0.489 87 W N 1.820 123.059 121.300 -0.101 0.000 2.202 87 W HA 0.384 5.041 4.660 -0.005 0.000 0.332 87 W C 1.962 178.470 176.519 -0.017 0.000 1.263 87 W CA -0.349 56.909 57.345 -0.145 0.000 1.223 87 W CB 0.546 29.765 29.460 -0.402 0.000 1.128 87 W HN 0.792 nan 8.180 nan 0.000 0.573 88 Q N 1.170 121.140 119.800 0.284 0.000 2.197 88 Q HA -0.262 4.075 4.340 -0.005 0.000 0.207 88 Q C 1.292 177.405 176.000 0.190 0.000 0.984 88 Q CA 1.890 57.801 55.803 0.181 0.000 0.869 88 Q CB -0.030 28.791 28.738 0.138 0.000 0.906 88 Q HN 0.574 nan 8.270 nan 0.000 0.426 89 D N -1.045 119.497 120.400 0.237 0.000 2.358 89 D HA 0.144 4.781 4.640 -0.005 0.000 0.224 89 D C -0.001 176.539 176.300 0.400 0.000 1.123 89 D CA 0.143 54.299 54.000 0.261 0.000 0.833 89 D CB -0.093 40.842 40.800 0.225 0.000 0.946 89 D HN 0.218 nan 8.370 nan 0.000 0.505 90 A N -0.045 123.056 122.820 0.468 0.000 2.429 90 A HA 0.595 4.912 4.320 -0.005 0.000 0.242 90 A C 0.786 178.546 177.584 0.292 0.000 1.088 90 A CA 0.421 52.794 52.037 0.559 0.000 0.784 90 A CB 0.337 19.637 19.000 0.499 0.000 1.038 90 A HN 0.423 nan 8.150 nan 0.000 0.501 91 G N -0.577 108.352 108.800 0.215 0.000 2.548 91 G HA2 0.629 4.586 3.960 -0.005 0.000 0.301 91 G HA3 0.629 4.586 3.960 -0.005 0.000 0.301 91 G C -3.359 171.591 174.900 0.084 0.000 1.349 91 G CA -0.684 44.490 45.100 0.123 0.000 0.792 91 G HN 0.595 nan 8.290 nan 0.000 0.481 92 P HA 0.133 nan 4.420 nan 0.000 0.269 92 P C 0.079 177.416 177.300 0.061 0.000 1.209 92 P CA 0.011 63.141 63.100 0.051 0.000 0.776 92 P CB 1.637 33.357 31.700 0.034 0.000 0.876 93 Q N 2.170 122.004 119.800 0.058 0.000 2.135 93 Q HA -0.153 4.184 4.340 -0.005 0.000 0.204 93 Q C 1.826 177.854 176.000 0.047 0.000 0.981 93 Q CA 1.541 57.379 55.803 0.058 0.000 0.856 93 Q CB -1.031 27.738 28.738 0.051 0.000 0.902 93 Q HN 0.547 nan 8.270 nan 0.000 0.425 94 I N -0.820 119.773 120.570 0.039 0.000 2.567 94 I HA -0.208 3.959 4.170 -0.005 0.000 0.257 94 I C 1.329 177.466 176.117 0.034 0.000 1.184 94 I CA 0.607 61.926 61.300 0.032 0.000 1.451 94 I CB 0.116 38.131 38.000 0.026 0.000 1.089 94 I HN 0.041 nan 8.210 nan 0.000 0.441 95 V N 1.297 121.235 119.914 0.040 0.000 2.358 95 V HA -0.264 3.853 4.120 -0.005 0.000 0.246 95 V C 2.372 178.491 176.094 0.042 0.000 1.047 95 V CA 1.611 63.935 62.300 0.041 0.000 1.035 95 V CB -0.401 31.451 31.823 0.049 0.000 0.658 95 V HN 0.417 nan 8.190 nan 0.000 0.452 96 L N -0.302 120.951 121.223 0.049 0.000 2.046 96 L HA -0.180 4.156 4.340 -0.005 0.000 0.208 96 L C 2.369 179.260 176.870 0.035 0.000 1.077 96 L CA 1.516 56.383 54.840 0.046 0.000 0.747 96 L CB -0.793 41.300 42.059 0.056 0.000 0.896 96 L HN 0.331 nan 8.230 nan 0.000 0.432 97 D N -0.094 120.326 120.400 0.033 0.000 2.104 97 D HA -0.200 4.437 4.640 -0.005 0.000 0.194 97 D C 2.312 178.626 176.300 0.023 0.000 0.994 97 D CA 1.141 55.157 54.000 0.026 0.000 0.830 97 D CB -0.213 40.602 40.800 0.025 0.000 0.959 97 D HN 0.368 nan 8.370 nan 0.000 0.452 98 Q N 0.033 119.847 119.800 0.023 0.000 2.061 98 Q HA -0.130 4.207 4.340 -0.005 0.000 0.204 98 Q C 2.557 178.568 176.000 0.018 0.000 0.984 98 Q CA 0.881 56.696 55.803 0.020 0.000 0.846 98 Q CB -0.211 28.540 28.738 0.021 0.000 0.902 98 Q HN 0.326 nan 8.270 nan 0.000 0.421 99 L N 0.146 121.381 121.223 0.021 0.000 2.012 99 L HA -0.229 4.108 4.340 -0.005 0.000 0.210 99 L C 2.571 179.449 176.870 0.014 0.000 1.073 99 L CA 1.380 56.231 54.840 0.018 0.000 0.748 99 L CB -0.445 41.627 42.059 0.021 0.000 0.891 99 L HN 0.191 nan 8.230 nan 0.000 0.431 100 R N -0.129 120.380 120.500 0.016 0.000 2.096 100 R HA -0.129 4.208 4.340 -0.005 0.000 0.235 100 R C 2.409 178.716 176.300 0.011 0.000 1.127 100 R CA 1.260 57.367 56.100 0.013 0.000 0.968 100 R CB -0.495 29.814 30.300 0.015 0.000 0.861 100 R HN 0.367 nan 8.270 nan 0.000 0.440 101 A N 0.927 123.754 122.820 0.012 0.000 1.972 101 A HA -0.146 4.171 4.320 -0.005 0.000 0.219 101 A C 1.696 179.286 177.584 0.009 0.000 1.169 101 A CA 1.151 53.194 52.037 0.011 0.000 0.635 101 A CB -0.084 18.923 19.000 0.012 0.000 0.810 101 A HN 0.171 nan 8.150 nan 0.000 0.446 102 Q N -0.602 119.204 119.800 0.009 0.000 2.322 102 Q HA 0.059 4.395 4.340 -0.005 0.000 0.203 102 Q C -0.284 175.719 176.000 0.005 0.000 0.923 102 Q CA 0.262 56.069 55.803 0.007 0.000 0.949 102 Q CB 0.249 28.992 28.738 0.008 0.000 1.039 102 Q HN 0.571 nan 8.270 nan 0.000 0.496 103 K N -1.370 119.033 120.400 0.005 0.000 3.339 103 K HA -0.111 4.205 4.320 -0.005 0.000 0.299 103 K C -0.472 176.129 176.600 0.002 0.000 1.270 103 K CA 0.254 56.542 56.287 0.003 0.000 0.875 103 K CB -2.753 29.748 32.500 0.002 0.000 1.298 103 K HN 0.077 nan 8.250 nan 0.000 0.485 104 V N 1.716 121.632 119.914 0.003 0.000 2.465 104 V HA 0.150 4.267 4.120 -0.005 0.000 0.279 104 V C 1.111 177.205 176.094 0.000 0.000 1.045 104 V CA -0.699 61.601 62.300 0.001 0.000 0.938 104 V CB 1.505 33.330 31.823 0.003 0.000 0.986 104 V HN 0.294 nan 8.190 nan 0.000 0.467 105 N N 3.783 122.481 118.700 -0.004 0.000 2.431 105 N HA 0.200 4.937 4.740 -0.005 0.000 0.265 105 N C -0.854 174.652 175.510 -0.006 0.000 1.184 105 N CA -0.404 52.643 53.050 -0.005 0.000 0.943 105 N CB 0.835 39.316 38.487 -0.010 0.000 1.080 105 N HN 0.457 nan 8.380 nan 0.000 0.477 106 V N 4.632 124.545 119.914 -0.001 0.000 2.350 106 V HA 0.250 4.367 4.120 -0.005 0.000 0.276 106 V C 0.039 176.131 176.094 -0.003 0.000 1.028 106 V CA -0.665 61.635 62.300 0.001 0.000 0.860 106 V CB 1.363 33.194 31.823 0.013 0.000 0.990 106 V HN 0.354 nan 8.190 nan 0.000 0.453 107 V N 4.748 124.652 119.914 -0.016 0.000 2.417 107 V HA 0.654 4.771 4.120 -0.005 0.000 0.291 107 V C 0.265 176.341 176.094 -0.030 0.000 1.024 107 V CA -0.370 61.916 62.300 -0.023 0.000 0.861 107 V CB 1.935 33.734 31.823 -0.040 0.000 0.985 107 V HN 0.999 nan 8.190 nan 0.000 0.436 108 T N 3.213 117.763 114.554 -0.007 0.000 2.876 108 T HA 0.865 5.212 4.350 -0.005 0.000 0.289 108 T C -0.990 173.728 174.700 0.029 0.000 1.014 108 T CA -0.692 61.414 62.100 0.010 0.000 0.986 108 T CB 1.694 70.596 68.868 0.057 0.000 1.021 108 T HN 0.230 nan 8.240 nan 0.000 0.458 109 L N 2.969 124.223 121.223 0.053 0.000 2.341 109 L HA 0.674 5.011 4.340 -0.005 0.000 0.267 109 L C -2.402 174.636 176.870 0.281 0.000 1.009 109 L CA -2.382 52.531 54.840 0.122 0.000 0.819 109 L CB 2.179 44.273 42.059 0.060 0.000 1.323 109 L HN 0.493 nan 8.230 nan 0.000 0.425 110 P HA 0.175 nan 4.420 nan 0.000 0.282 110 P C -0.543 176.825 177.300 0.114 0.000 1.262 110 P CA -0.474 62.713 63.100 0.145 0.000 0.773 110 P CB 0.780 32.525 31.700 0.074 0.000 0.879 111 R N 1.778 122.191 120.500 -0.145 0.000 2.334 111 R HA 0.261 4.598 4.340 -0.005 0.000 0.216 111 R C -0.264 175.808 176.300 -0.379 0.000 0.905 111 R CA -0.035 55.670 56.100 -0.659 0.000 1.064 111 R CB 0.150 29.412 30.300 -1.730 0.000 1.046 111 R HN 0.176 nan 8.270 nan 0.000 0.508 112 V N 3.413 123.214 119.914 -0.189 0.000 2.604 112 V HA 0.423 4.540 4.120 -0.005 0.000 0.305 112 V C -2.039 174.019 176.094 -0.060 0.000 1.043 112 V CA -2.049 60.182 62.300 -0.115 0.000 0.888 112 V CB 2.160 33.937 31.823 -0.076 0.000 0.995 112 V HN 0.208 nan 8.190 nan 0.000 0.429 113 P HA 0.428 nan 4.420 nan 0.000 0.281 113 P C -0.777 176.477 177.300 -0.076 0.000 1.264 113 P CA -0.700 62.364 63.100 -0.061 0.000 0.824 113 P CB 1.633 33.306 31.700 -0.044 0.000 1.092 114 A N 1.131 123.904 122.820 -0.078 0.000 3.037 114 A HA 0.444 4.760 4.320 -0.005 0.000 0.272 114 A C 0.704 178.243 177.584 -0.076 0.000 1.723 114 A CA -0.066 51.923 52.037 -0.080 0.000 1.413 114 A CB -1.538 17.420 19.000 -0.071 0.000 1.112 114 A HN 0.618 nan 8.150 nan 0.000 0.606 115 T N -2.172 112.330 114.554 -0.086 0.000 2.930 115 T HA 0.574 4.921 4.350 -0.005 0.000 0.290 115 T C 0.978 175.576 174.700 -0.171 0.000 1.052 115 T CA -0.774 61.261 62.100 -0.109 0.000 1.017 115 T CB 0.969 69.779 68.868 -0.096 0.000 1.137 115 T HN 0.122 nan 8.240 nan 0.000 0.511 116 L N 0.344 121.413 121.223 -0.257 0.000 2.093 116 L HA -0.029 4.308 4.340 -0.005 0.000 0.208 116 L C 2.892 179.364 176.870 -0.663 0.000 1.085 116 L CA 1.418 55.937 54.840 -0.536 0.000 0.755 116 L CB -0.498 41.199 42.059 -0.603 0.000 0.904 116 L HN 0.825 nan 8.230 nan 0.000 0.435 117 E N -0.403 119.582 120.200 -0.359 0.000 2.118 117 E HA -0.303 4.044 4.350 -0.005 0.000 0.195 117 E C 2.109 178.654 176.600 -0.093 0.000 0.992 117 E CA 1.222 57.506 56.400 -0.194 0.000 0.804 117 E CB -0.025 29.620 29.700 -0.091 0.000 0.741 117 E HN 0.316 nan 8.360 nan 0.000 0.458 118 Q N 0.530 120.279 119.800 -0.085 0.000 2.187 118 Q HA -0.044 4.292 4.340 -0.005 0.000 0.199 118 Q C 1.928 177.944 176.000 0.026 0.000 0.957 118 Q CA 1.047 56.841 55.803 -0.015 0.000 0.857 118 Q CB -0.036 28.691 28.738 -0.019 0.000 0.929 118 Q HN 0.279 nan 8.270 nan 0.000 0.453 119 M N -1.230 118.362 119.600 -0.013 0.000 2.086 119 M HA -0.198 4.279 4.480 -0.005 0.000 0.261 119 M C 1.391 177.818 176.300 0.213 0.000 1.067 119 M CA 1.615 56.963 55.300 0.081 0.000 1.116 119 M CB -0.238 32.388 32.600 0.042 0.000 1.348 119 M HN 0.363 nan 8.290 nan 0.000 0.407 120 Y N -0.075 120.242 120.300 0.028 0.000 2.224 120 Y HA -0.209 4.338 4.550 -0.005 0.000 0.289 120 Y C 2.627 178.538 175.900 0.019 0.000 1.146 120 Y CA 0.406 58.518 58.100 0.020 0.000 1.182 120 Y CB -0.427 38.042 38.460 0.014 0.000 0.983 120 Y HN 0.460 nan 8.280 nan 0.000 0.524 121 A N 0.743 123.673 122.820 0.184 0.000 1.930 121 A HA -0.191 4.125 4.320 -0.005 0.000 0.217 121 A C 1.855 179.492 177.584 0.088 0.000 1.175 121 A CA 1.703 53.805 52.037 0.108 0.000 0.627 121 A CB -0.569 18.476 19.000 0.076 0.000 0.815 121 A HN 0.396 nan 8.150 nan 0.000 0.443 122 N N 0.225 118.985 118.700 0.100 0.000 2.142 122 N HA -0.066 4.671 4.740 -0.005 0.000 0.186 122 N C 1.606 177.151 175.510 0.059 0.000 1.023 122 N CA 1.356 54.455 53.050 0.083 0.000 0.852 122 N CB -0.466 38.093 38.487 0.121 0.000 0.998 122 N HN 0.548 nan 8.380 nan 0.000 0.424 123 I N 0.964 121.584 120.570 0.083 0.000 2.163 123 I HA -0.267 3.900 4.170 -0.005 0.000 0.243 123 I C 2.191 178.322 176.117 0.024 0.000 1.085 123 I CA 1.200 62.530 61.300 0.051 0.000 1.347 123 I CB -0.089 37.949 38.000 0.064 0.000 1.044 123 I HN 0.087 nan 8.210 nan 0.000 0.408 124 R N 0.092 120.612 120.500 0.033 0.000 2.115 124 R HA -0.203 4.134 4.340 -0.005 0.000 0.230 124 R C 2.273 178.579 176.300 0.009 0.000 1.111 124 R CA 1.234 57.342 56.100 0.015 0.000 0.976 124 R CB -0.295 30.018 30.300 0.023 0.000 0.870 124 R HN 0.475 nan 8.270 nan 0.000 0.445 125 Q N 0.956 120.766 119.800 0.016 0.000 2.079 125 Q HA -0.130 4.206 4.340 -0.005 0.000 0.200 125 Q C 1.961 177.955 176.000 -0.009 0.000 0.974 125 Q CA 1.207 57.014 55.803 0.006 0.000 0.840 125 Q CB -0.004 28.742 28.738 0.013 0.000 0.898 125 Q HN 0.338 nan 8.270 nan 0.000 0.430 126 L N 0.506 121.720 121.223 -0.015 0.000 1.994 126 L HA -0.173 4.164 4.340 -0.005 0.000 0.208 126 L C 2.686 179.537 176.870 -0.031 0.000 1.071 126 L CA 1.210 56.029 54.840 -0.034 0.000 0.745 126 L CB -0.705 41.330 42.059 -0.041 0.000 0.892 126 L HN 0.377 nan 8.230 nan 0.000 0.431 127 A N -0.290 122.515 122.820 -0.024 0.000 1.940 127 A HA -0.282 4.035 4.320 -0.005 0.000 0.219 127 A C 2.365 179.934 177.584 -0.025 0.000 1.176 127 A CA 2.143 54.164 52.037 -0.026 0.000 0.631 127 A CB -0.473 18.513 19.000 -0.022 0.000 0.814 127 A HN 0.368 nan 8.150 nan 0.000 0.446 128 K N -1.103 119.286 120.400 -0.019 0.000 1.984 128 K HA -0.110 4.207 4.320 -0.005 0.000 0.209 128 K C 2.047 178.635 176.600 -0.021 0.000 1.046 128 K CA 1.758 58.035 56.287 -0.017 0.000 0.934 128 K CB -0.395 32.099 32.500 -0.010 0.000 0.717 128 K HN 0.394 nan 8.250 nan 0.000 0.438 129 T N 1.799 116.340 114.554 -0.023 0.000 2.778 129 T HA -0.120 4.227 4.350 -0.005 0.000 0.269 129 T C 1.502 176.182 174.700 -0.033 0.000 1.050 129 T CA 1.238 63.322 62.100 -0.026 0.000 1.137 129 T CB -0.042 68.807 68.868 -0.030 0.000 0.860 129 T HN 0.203 nan 8.240 nan 0.000 0.468 130 L N 0.067 121.267 121.223 -0.038 0.000 2.592 130 L HA 0.223 4.559 4.340 -0.005 0.000 0.227 130 L C 0.603 177.448 176.870 -0.041 0.000 1.127 130 L CA 0.133 54.946 54.840 -0.045 0.000 0.884 130 L CB -0.346 41.679 42.059 -0.056 0.000 1.065 130 L HN 0.249 nan 8.230 nan 0.000 0.457 131 Q N 0.105 119.885 119.800 -0.033 0.000 2.470 131 Q HA -0.146 4.191 4.340 -0.005 0.000 0.294 131 Q C -0.179 175.802 176.000 -0.032 0.000 1.356 131 Q CA 0.592 56.377 55.803 -0.030 0.000 0.805 131 Q CB -1.265 27.456 28.738 -0.029 0.000 1.157 131 Q HN 0.445 nan 8.270 nan 0.000 0.431 132 V N -4.909 114.985 119.914 -0.032 0.000 2.793 132 V HA 0.222 4.339 4.120 -0.005 0.000 0.361 132 V C -1.475 174.601 176.094 -0.029 0.000 1.298 132 V CA -0.489 61.792 62.300 -0.033 0.000 1.343 132 V CB 0.517 32.316 31.823 -0.040 0.000 1.410 132 V HN 0.011 nan 8.190 nan 0.000 0.656 133 P HA -0.201 nan 4.420 nan 0.000 0.216 133 P C 1.336 178.621 177.300 -0.026 0.000 1.153 133 P CA 1.909 64.995 63.100 -0.023 0.000 0.858 133 P CB 0.557 32.246 31.700 -0.019 0.000 0.789 134 E N 0.069 120.254 120.200 -0.025 0.000 2.051 134 E HA -0.217 4.130 4.350 -0.005 0.000 0.192 134 E C 2.330 178.912 176.600 -0.029 0.000 0.991 134 E CA 1.228 57.612 56.400 -0.026 0.000 0.799 134 E CB -0.468 29.218 29.700 -0.023 0.000 0.748 134 E HN 0.310 nan 8.360 nan 0.000 0.449 135 Q N 0.138 119.921 119.800 -0.029 0.000 2.124 135 Q HA -0.095 4.242 4.340 -0.005 0.000 0.202 135 Q C 2.216 178.197 176.000 -0.032 0.000 0.977 135 Q CA 1.493 57.279 55.803 -0.029 0.000 0.850 135 Q CB -0.515 28.206 28.738 -0.028 0.000 0.901 135 Q HN 0.385 nan 8.270 nan 0.000 0.429 136 G N 0.836 109.617 108.800 -0.032 0.000 2.421 136 G HA2 -0.277 3.680 3.960 -0.005 0.000 0.216 136 G HA3 -0.277 3.680 3.960 -0.005 0.000 0.216 136 G C 0.942 175.810 174.900 -0.054 0.000 1.171 136 G CA 1.094 46.173 45.100 -0.035 0.000 0.775 136 G HN 0.254 nan 8.290 nan 0.000 0.543 137 D N 0.982 121.350 120.400 -0.053 0.000 2.144 137 D HA -0.020 4.617 4.640 -0.005 0.000 0.199 137 D C 2.784 179.036 176.300 -0.081 0.000 0.984 137 D CA 1.126 55.083 54.000 -0.071 0.000 0.834 137 D CB -0.346 40.422 40.800 -0.053 0.000 0.955 137 D HN 0.321 nan 8.370 nan 0.000 0.465 138 A N 0.802 123.586 122.820 -0.059 0.000 1.930 138 A HA -0.116 4.201 4.320 -0.005 0.000 0.217 138 A C 2.135 179.681 177.584 -0.063 0.000 1.175 138 A CA 0.804 52.809 52.037 -0.054 0.000 0.627 138 A CB -0.569 18.410 19.000 -0.036 0.000 0.815 138 A HN 0.231 nan 8.150 nan 0.000 0.443 139 L N -0.072 121.115 121.223 -0.060 0.000 2.056 139 L HA -0.080 4.256 4.340 -0.005 0.000 0.207 139 L C 2.331 179.135 176.870 -0.109 0.000 1.078 139 L CA 1.836 56.643 54.840 -0.055 0.000 0.749 139 L CB -0.564 41.478 42.059 -0.029 0.000 0.901 139 L HN 0.137 nan 8.230 nan 0.000 0.433 140 V N -0.525 119.276 119.914 -0.189 0.000 2.295 140 V HA -0.290 3.827 4.120 -0.005 0.000 0.246 140 V C 2.476 178.356 176.094 -0.357 0.000 1.049 140 V CA 2.204 64.251 62.300 -0.421 0.000 1.024 140 V CB -1.100 30.405 31.823 -0.530 0.000 0.648 140 V HN 0.555 nan 8.190 nan 0.000 0.447 141 T N -0.576 113.851 114.554 -0.211 0.000 2.684 141 T HA -0.286 4.060 4.350 -0.005 0.000 0.267 141 T C 1.920 176.565 174.700 -0.091 0.000 1.036 141 T CA 1.826 63.844 62.100 -0.136 0.000 1.148 141 T CB -0.297 68.519 68.868 -0.087 0.000 0.863 141 T HN 0.522 nan 8.240 nan 0.000 0.436 142 Q N 0.242 119.999 119.800 -0.072 0.000 2.014 142 Q HA -0.095 4.242 4.340 -0.005 0.000 0.207 142 Q C 2.434 178.420 176.000 -0.023 0.000 0.993 142 Q CA 1.587 57.368 55.803 -0.037 0.000 0.850 142 Q CB -0.449 28.275 28.738 -0.023 0.000 0.916 142 Q HN 0.512 nan 8.270 nan 0.000 0.417 143 I N 0.651 121.206 120.570 -0.024 0.000 2.127 143 I HA -0.324 3.842 4.170 -0.005 0.000 0.241 143 I C 2.176 178.324 176.117 0.053 0.000 1.075 143 I CA 1.285 62.601 61.300 0.028 0.000 1.334 143 I CB -0.383 37.663 38.000 0.076 0.000 1.040 143 I HN 0.271 nan 8.210 nan 0.000 0.405 144 N N 0.724 119.443 118.700 0.031 0.000 2.036 144 N HA -0.272 4.464 4.740 -0.005 0.000 0.195 144 N C 1.919 177.455 175.510 0.043 0.000 1.037 144 N CA 1.927 55.030 53.050 0.089 0.000 0.855 144 N CB -0.177 38.333 38.487 0.038 0.000 1.033 144 N HN 0.452 nan 8.380 nan 0.000 0.423 145 Q N -0.314 119.489 119.800 0.005 0.000 2.096 145 Q HA -0.159 4.178 4.340 -0.005 0.000 0.204 145 Q C 1.792 177.791 176.000 -0.001 0.000 0.982 145 Q CA 0.919 56.722 55.803 -0.001 0.000 0.850 145 Q CB -0.312 28.419 28.738 -0.012 0.000 0.901 145 Q HN 0.275 nan 8.270 nan 0.000 0.422 146 R N 0.950 121.451 120.500 0.002 0.000 2.083 146 R HA -0.044 4.293 4.340 -0.005 0.000 0.237 146 R C 2.441 178.736 176.300 -0.007 0.000 1.137 146 R CA 1.268 57.366 56.100 -0.003 0.000 0.951 146 R CB -0.695 29.609 30.300 0.007 0.000 0.851 146 R HN 0.384 nan 8.270 nan 0.000 0.434 147 L N 0.739 121.971 121.223 0.015 0.000 2.093 147 L HA -0.141 4.196 4.340 -0.005 0.000 0.208 147 L C 2.297 179.164 176.870 -0.005 0.000 1.085 147 L CA 1.283 56.130 54.840 0.012 0.000 0.755 147 L CB -0.449 41.639 42.059 0.048 0.000 0.904 147 L HN 0.240 nan 8.230 nan 0.000 0.435 148 E N -0.263 119.939 120.200 0.003 0.000 2.110 148 E HA -0.176 4.171 4.350 -0.005 0.000 0.193 148 E C 2.336 178.916 176.600 -0.034 0.000 0.988 148 E CA 0.591 56.986 56.400 -0.007 0.000 0.804 148 E CB 0.020 29.721 29.700 0.003 0.000 0.745 148 E HN 0.346 nan 8.360 nan 0.000 0.458 149 R N 0.573 121.047 120.500 -0.044 0.000 2.083 149 R HA -0.113 4.224 4.340 -0.005 0.000 0.237 149 R C 2.443 178.674 176.300 -0.115 0.000 1.137 149 R CA 0.878 56.938 56.100 -0.066 0.000 0.951 149 R CB -1.053 29.211 30.300 -0.060 0.000 0.851 149 R HN 0.140 nan 8.270 nan 0.000 0.434 150 V N 1.797 121.624 119.914 -0.145 0.000 2.295 150 V HA -0.225 3.892 4.120 -0.005 0.000 0.246 150 V C 2.498 178.479 176.094 -0.187 0.000 1.049 150 V CA 1.657 63.794 62.300 -0.272 0.000 1.024 150 V CB -0.474 31.209 31.823 -0.234 0.000 0.648 150 V HN 0.267 nan 8.190 nan 0.000 0.447 151 Q N -0.345 119.406 119.800 -0.083 0.000 2.226 151 Q HA -0.214 4.123 4.340 -0.005 0.000 0.204 151 Q C 2.251 178.220 176.000 -0.052 0.000 0.975 151 Q CA 1.438 57.218 55.803 -0.038 0.000 0.866 151 Q CB -0.272 28.458 28.738 -0.012 0.000 0.915 151 Q HN 0.721 nan 8.270 nan 0.000 0.440 152 Q N 0.184 119.943 119.800 -0.068 0.000 2.046 152 Q HA -0.122 4.214 4.340 -0.005 0.000 0.200 152 Q C 1.915 177.864 176.000 -0.085 0.000 0.975 152 Q CA 1.195 56.959 55.803 -0.064 0.000 0.836 152 Q CB -0.167 28.536 28.738 -0.059 0.000 0.896 152 Q HN 0.483 nan 8.270 nan 0.000 0.428 153 N N -0.215 118.416 118.700 -0.115 0.000 2.120 153 N HA -0.165 4.572 4.740 -0.005 0.000 0.188 153 N C 1.762 177.183 175.510 -0.149 0.000 1.024 153 N CA 0.985 53.962 53.050 -0.122 0.000 0.852 153 N CB 0.206 38.609 38.487 -0.140 0.000 1.003 153 N HN -0.005 nan 8.380 nan 0.000 0.424 154 V N 1.488 121.337 119.914 -0.108 0.000 2.261 154 V HA -0.229 3.888 4.120 -0.005 0.000 0.246 154 V C 2.549 178.556 176.094 -0.145 0.000 1.047 154 V CA 1.966 64.170 62.300 -0.160 0.000 1.015 154 V CB -1.145 30.687 31.823 0.016 0.000 0.642 154 V HN 0.463 nan 8.190 nan 0.000 0.446 155 A N 0.034 122.808 122.820 -0.077 0.000 1.997 155 A HA -0.251 4.066 4.320 -0.005 0.000 0.221 155 A C 2.421 179.960 177.584 -0.075 0.000 1.172 155 A CA 2.457 54.461 52.037 -0.055 0.000 0.645 155 A CB -0.869 18.108 19.000 -0.039 0.000 0.813 155 A HN 0.646 nan 8.150 nan 0.000 0.454 156 A N 0.181 122.937 122.820 -0.106 0.000 1.859 156 A HA -0.124 4.193 4.320 -0.005 0.000 0.217 156 A C 1.363 178.878 177.584 -0.114 0.000 1.198 156 A CA 1.516 53.489 52.037 -0.107 0.000 0.629 156 A CB -0.492 18.431 19.000 -0.130 0.000 0.830 156 A HN 0.463 nan 8.150 nan 0.000 0.446 157 K N -0.119 120.170 120.400 -0.185 0.000 2.344 157 K HA 0.086 4.403 4.320 -0.005 0.000 0.260 157 K C 0.278 176.846 176.600 -0.054 0.000 0.988 157 K CA 0.246 56.446 56.287 -0.146 0.000 0.909 157 K CB 0.202 32.552 32.500 -0.250 0.000 0.968 157 K HN 0.398 nan 8.250 nan 0.000 0.505 158 K N -0.346 120.052 120.400 -0.004 0.000 2.358 158 K HA 0.218 4.535 4.320 -0.005 0.000 0.200 158 K C -0.249 176.378 176.600 0.045 0.000 1.030 158 K CA -0.042 56.255 56.287 0.016 0.000 1.097 158 K CB 0.904 33.412 32.500 0.014 0.000 0.862 158 K HN 0.607 nan 8.250 nan 0.000 0.534 159 A N 2.639 125.509 122.820 0.084 0.000 2.513 159 A HA 0.401 4.718 4.320 -0.005 0.000 0.296 159 A C -2.823 174.884 177.584 0.204 0.000 1.052 159 A CA -1.217 50.888 52.037 0.113 0.000 0.714 159 A CB 0.972 20.028 19.000 0.093 0.000 1.279 159 A HN -0.098 nan 8.150 nan 0.000 0.397 160 P HA 0.370 nan 4.420 nan 0.000 0.275 160 P C -0.231 177.156 177.300 0.145 0.000 1.228 160 P CA -0.119 63.137 63.100 0.261 0.000 0.786 160 P CB 1.075 32.878 31.700 0.170 0.000 0.927 161 V N 3.727 123.661 119.914 0.033 0.000 2.521 161 V HA 0.029 4.146 4.120 -0.005 0.000 0.286 161 V C 1.146 177.184 176.094 -0.094 0.000 1.034 161 V CA -0.025 62.187 62.300 -0.146 0.000 1.045 161 V CB -0.316 31.220 31.823 -0.479 0.000 0.974 161 V HN 0.475 nan 8.190 nan 0.000 0.480 162 K N 3.948 124.314 120.400 -0.056 0.000 2.383 162 K HA 0.581 4.898 4.320 -0.005 0.000 0.286 162 K C 0.051 176.621 176.600 -0.050 0.000 1.051 162 K CA 0.148 56.415 56.287 -0.033 0.000 0.974 162 K CB 0.850 33.343 32.500 -0.011 0.000 0.968 162 K HN 0.872 nan 8.250 nan 0.000 0.475 163 A N 3.485 126.281 122.820 -0.040 0.000 2.564 163 A HA 0.815 5.131 4.320 -0.005 0.000 0.288 163 A C -1.393 176.185 177.584 -0.010 0.000 1.164 163 A CA -0.889 51.128 52.037 -0.034 0.000 0.712 163 A CB 1.849 20.817 19.000 -0.054 0.000 1.303 163 A HN 0.736 nan 8.150 nan 0.000 0.418 164 M N 0.398 120.002 119.600 0.008 0.000 2.413 164 M HA 0.680 5.157 4.480 -0.005 0.000 0.287 164 M C -2.398 173.948 176.300 0.075 0.000 1.186 164 M CA -0.508 54.797 55.300 0.009 0.000 0.927 164 M CB 1.871 34.450 32.600 -0.035 0.000 1.715 164 M HN 0.856 nan 8.290 nan 0.000 0.478 165 F N 5.283 125.192 119.950 -0.069 0.000 2.467 165 F HA 0.731 5.255 4.527 -0.006 0.000 0.336 165 F C -1.757 174.039 175.800 -0.007 0.000 1.123 165 F CA -0.761 57.223 58.000 -0.026 0.000 0.964 165 F CB 1.123 40.118 39.000 -0.009 0.000 1.136 165 F HN 0.487 nan 8.300 nan 0.000 0.447 166 I N 7.461 127.519 120.570 -0.854 0.000 2.406 166 I HA 0.446 4.613 4.170 -0.005 0.000 0.290 166 I C -1.248 174.337 176.117 -0.887 0.000 0.999 166 I CA -0.970 59.950 61.300 -0.634 0.000 1.124 166 I CB 1.853 39.665 38.000 -0.313 0.000 1.289 166 I HN 0.561 nan 8.210 nan 0.000 0.441 167 L N 5.279 126.210 121.223 -0.485 0.000 2.350 167 L HA 0.704 5.041 4.340 -0.005 0.000 0.260 167 L C -0.730 176.059 176.870 -0.135 0.000 1.015 167 L CA -0.074 54.599 54.840 -0.279 0.000 0.821 167 L CB 2.349 44.396 42.059 -0.020 0.000 1.370 167 L HN 0.537 nan 8.230 nan 0.000 0.416 168 S N 2.784 118.428 115.700 -0.092 0.000 2.779 168 S HA 0.923 5.390 4.470 -0.005 0.000 0.293 168 S C -1.178 173.387 174.600 -0.058 0.000 1.150 168 S CA 0.167 58.323 58.200 -0.073 0.000 1.057 168 S CB 0.743 63.913 63.200 -0.051 0.000 1.021 168 S HN 1.136 nan 8.310 nan 0.000 0.485 169 A N 2.744 125.513 122.820 -0.085 0.000 2.475 169 A HA 0.822 5.138 4.320 -0.005 0.000 0.301 169 A C 0.855 178.397 177.584 -0.070 0.000 1.059 169 A CA -0.211 51.787 52.037 -0.066 0.000 0.710 169 A CB 0.840 19.789 19.000 -0.085 0.000 1.288 169 A HN 2.132 nan 8.150 nan 0.000 0.408 170 G N 0.124 108.894 108.800 -0.051 0.000 2.258 170 G HA2 0.164 4.121 3.960 -0.005 0.000 0.274 170 G HA3 0.164 4.121 3.960 -0.005 0.000 0.274 170 G C 1.671 176.532 174.900 -0.066 0.000 1.021 170 G CA 1.432 46.490 45.100 -0.069 0.000 0.798 170 G HN 2.900 nan 8.290 nan 0.000 0.507 171 G N -1.785 106.985 108.800 -0.049 0.000 2.136 171 G HA2 0.089 4.046 3.960 -0.005 0.000 0.242 171 G HA3 0.089 4.046 3.960 -0.005 0.000 0.242 171 G C 0.737 175.609 174.900 -0.046 0.000 0.989 171 G CA 1.330 46.404 45.100 -0.043 0.000 0.682 171 G HN 2.421 nan 8.290 nan 0.000 0.522 172 S N -0.360 115.308 115.700 -0.054 0.000 2.652 172 S HA 0.852 5.319 4.470 -0.005 0.000 0.270 172 S C 0.836 175.410 174.600 -0.043 0.000 1.243 172 S CA 0.443 58.612 58.200 -0.052 0.000 0.999 172 S CB 1.983 65.143 63.200 -0.067 0.000 0.973 172 S HN 1.895 nan 8.310 nan 0.000 0.544 173 A N 1.411 124.210 122.820 -0.034 0.000 2.327 173 A HA 0.602 4.919 4.320 -0.005 0.000 0.255 173 A C -2.509 175.055 177.584 -0.032 0.000 1.099 173 A CA -1.670 50.349 52.037 -0.029 0.000 0.801 173 A CB -1.126 17.862 19.000 -0.020 0.000 1.062 173 A HN 0.716 nan 8.150 nan 0.000 0.496 174 P HA 0.157 nan 4.420 nan 0.000 0.264 174 P C -0.853 176.433 177.300 -0.024 0.000 1.193 174 P CA 0.533 63.605 63.100 -0.046 0.000 0.763 174 P CB 0.361 32.029 31.700 -0.053 0.000 0.810 175 Q N 1.047 120.843 119.800 -0.008 0.000 2.397 175 Q HA 0.476 4.813 4.340 -0.005 0.000 0.275 175 Q C -1.014 175.037 176.000 0.085 0.000 1.090 175 Q CA -1.196 54.652 55.803 0.074 0.000 0.809 175 Q CB 2.402 31.249 28.738 0.181 0.000 1.362 175 Q HN 0.125 nan 8.270 nan 0.000 0.431 176 V N 1.423 121.304 119.914 -0.056 0.000 2.498 176 V HA 0.374 4.490 4.120 -0.005 0.000 0.279 176 V C 0.010 176.033 176.094 -0.118 0.000 1.048 176 V CA -0.437 61.746 62.300 -0.196 0.000 0.967 176 V CB 1.250 32.678 31.823 -0.657 0.000 0.988 176 V HN 0.859 nan 8.190 nan 0.000 0.473 177 A N 4.297 126.983 122.820 -0.223 0.000 2.404 177 A HA 0.672 4.988 4.320 -0.005 0.000 0.273 177 A C 0.663 178.028 177.584 -0.364 0.000 1.144 177 A CA 0.399 52.083 52.037 -0.589 0.000 0.806 177 A CB 0.133 19.018 19.000 -0.191 0.000 1.080 177 A HN 1.040 nan 8.150 nan 0.000 0.509 178 G N 1.669 110.227 108.800 -0.403 0.000 2.753 178 G HA2 0.528 4.485 3.960 -0.005 0.000 0.285 178 G HA3 0.528 4.485 3.960 -0.005 0.000 0.285 178 G C -0.482 174.245 174.900 -0.288 0.000 1.344 178 G CA -0.885 43.903 45.100 -0.520 0.000 1.050 178 G HN 0.637 nan 8.290 nan 0.000 0.532 179 K N -0.247 120.012 120.400 -0.236 0.000 2.485 179 K HA 0.323 4.639 4.320 -0.005 0.000 0.277 179 K C 1.171 177.719 176.600 -0.086 0.000 0.990 179 K CA 0.800 57.008 56.287 -0.132 0.000 0.994 179 K CB 0.563 33.004 32.500 -0.098 0.000 0.906 179 K HN 1.349 nan 8.250 nan 0.000 0.488 180 G N 0.839 109.598 108.800 -0.067 0.000 2.268 180 G HA2 -0.327 3.630 3.960 -0.005 0.000 0.240 180 G HA3 -0.327 3.630 3.960 -0.005 0.000 0.240 180 G C 0.285 175.163 174.900 -0.036 0.000 1.010 180 G CA 0.464 45.538 45.100 -0.043 0.000 0.618 180 G HN 0.814 nan 8.290 nan 0.000 0.516 181 S N 0.038 115.709 115.700 -0.049 0.000 2.603 181 S HA 0.593 5.059 4.470 -0.005 0.000 0.268 181 S C 1.559 176.149 174.600 -0.016 0.000 1.317 181 S CA 0.136 58.334 58.200 -0.003 0.000 1.012 181 S CB 1.999 65.160 63.200 -0.066 0.000 0.926 181 S HN 0.827 nan 8.310 nan 0.000 0.539 182 V N 2.078 122.003 119.914 0.019 0.000 2.343 182 V HA -0.151 3.966 4.120 -0.005 0.000 0.247 182 V C 2.980 179.035 176.094 -0.064 0.000 1.051 182 V CA 2.260 64.546 62.300 -0.024 0.000 1.036 182 V CB -1.798 30.018 31.823 -0.012 0.000 0.654 182 V HN 1.030 nan 8.190 nan 0.000 0.451 183 A N -0.098 122.680 122.820 -0.070 0.000 1.908 183 A HA -0.333 3.984 4.320 -0.005 0.000 0.218 183 A C 2.227 179.722 177.584 -0.149 0.000 1.181 183 A CA 2.113 54.021 52.037 -0.215 0.000 0.627 183 A CB -0.709 18.129 19.000 -0.270 0.000 0.818 183 A HN 0.639 nan 8.150 nan 0.000 0.445 184 D N 0.051 120.391 120.400 -0.100 0.000 2.117 184 D HA -0.098 4.539 4.640 -0.005 0.000 0.197 184 D C 2.066 178.324 176.300 -0.071 0.000 0.987 184 D CA 1.415 55.362 54.000 -0.088 0.000 0.829 184 D CB -0.120 40.618 40.800 -0.104 0.000 0.961 184 D HN 0.342 nan 8.370 nan 0.000 0.460 185 A N 0.699 123.478 122.820 -0.068 0.000 1.972 185 A HA -0.089 4.228 4.320 -0.005 0.000 0.219 185 A C 2.453 180.008 177.584 -0.049 0.000 1.169 185 A CA 0.829 52.832 52.037 -0.057 0.000 0.635 185 A CB -0.558 18.407 19.000 -0.059 0.000 0.810 185 A HN 0.357 nan 8.150 nan 0.000 0.446 186 I N -0.715 119.815 120.570 -0.067 0.000 2.500 186 I HA -0.153 4.014 4.170 -0.005 0.000 0.252 186 I C 2.261 178.354 176.117 -0.039 0.000 1.142 186 I CA 0.594 61.858 61.300 -0.059 0.000 1.451 186 I CB -0.179 37.762 38.000 -0.098 0.000 1.093 186 I HN 0.274 nan 8.210 nan 0.000 0.430 187 L N -0.247 120.944 121.223 -0.054 0.000 2.056 187 L HA -0.201 4.136 4.340 -0.005 0.000 0.207 187 L C 2.761 179.637 176.870 0.011 0.000 1.078 187 L CA 1.380 56.204 54.840 -0.027 0.000 0.749 187 L CB -0.501 41.537 42.059 -0.034 0.000 0.901 187 L HN 0.242 nan 8.230 nan 0.000 0.433 188 S N 0.230 115.931 115.700 0.002 0.000 2.356 188 S HA -0.170 4.297 4.470 -0.005 0.000 0.223 188 S C 2.006 176.636 174.600 0.051 0.000 1.032 188 S CA 1.244 59.458 58.200 0.023 0.000 1.005 188 S CB -0.246 62.953 63.200 -0.001 0.000 0.867 188 S HN 0.312 nan 8.310 nan 0.000 0.449 189 L N 0.927 122.171 121.223 0.035 0.000 2.191 189 L HA -0.032 4.305 4.340 -0.005 0.000 0.212 189 L C 2.742 179.673 176.870 0.102 0.000 1.103 189 L CA 1.112 55.980 54.840 0.047 0.000 0.769 189 L CB -0.523 41.548 42.059 0.021 0.000 0.908 189 L HN 0.441 nan 8.230 nan 0.000 0.438 190 A N -0.676 122.223 122.820 0.132 0.000 2.169 190 A HA 0.258 4.575 4.320 -0.005 0.000 0.212 190 A C 1.685 179.527 177.584 0.431 0.000 1.153 190 A CA 0.874 53.061 52.037 0.251 0.000 0.756 190 A CB -0.245 18.859 19.000 0.174 0.000 0.813 190 A HN 0.513 nan 8.150 nan 0.000 0.471 191 G N -2.516 106.473 108.800 0.315 0.000 2.138 191 G HA2 0.222 4.179 3.960 -0.005 0.000 0.193 191 G HA3 0.222 4.179 3.960 -0.005 0.000 0.193 191 G C 0.186 175.288 174.900 0.336 0.000 0.998 191 G CA 0.124 45.485 45.100 0.435 0.000 0.668 191 G HN 1.465 nan 8.290 nan 0.000 0.516 192 A N -0.287 122.606 122.820 0.123 0.000 2.306 192 A HA 0.818 5.135 4.320 -0.005 0.000 0.330 192 A C 0.100 177.700 177.584 0.026 0.000 1.146 192 A CA -0.079 51.963 52.037 0.008 0.000 0.827 192 A CB 1.118 20.080 19.000 -0.063 0.000 1.178 192 A HN 0.516 nan 8.150 nan 0.000 0.490 193 E N 1.442 121.646 120.200 0.007 0.000 2.113 193 E HA 0.138 4.485 4.350 -0.005 0.000 0.273 193 E C -0.559 176.034 176.600 -0.011 0.000 0.924 193 E CA -0.311 56.094 56.400 0.008 0.000 0.764 193 E CB 0.422 30.132 29.700 0.018 0.000 1.104 193 E HN 0.736 nan 8.360 nan 0.000 0.406 194 N N 4.068 122.755 118.700 -0.021 0.000 2.431 194 N HA -0.026 4.710 4.740 -0.005 0.000 0.265 194 N C 1.347 176.837 175.510 -0.033 0.000 1.184 194 N CA -0.265 52.763 53.050 -0.036 0.000 0.943 194 N CB 0.935 39.385 38.487 -0.062 0.000 1.080 194 N HN 0.424 nan 8.380 nan 0.000 0.477 195 V N 2.131 122.034 119.914 -0.018 0.000 2.809 195 V HA 0.087 4.204 4.120 -0.005 0.000 0.256 195 V C 1.023 177.125 176.094 0.013 0.000 1.080 195 V CA 0.658 62.962 62.300 0.006 0.000 1.102 195 V CB -0.993 30.849 31.823 0.031 0.000 0.705 195 V HN 0.621 nan 8.190 nan 0.000 0.475 196 A N 1.494 124.296 122.820 -0.031 0.000 2.477 196 A HA 0.467 4.784 4.320 -0.005 0.000 0.246 196 A C 1.221 178.709 177.584 -0.159 0.000 1.078 196 A CA 0.604 52.599 52.037 -0.071 0.000 0.770 196 A CB 0.160 18.997 19.000 -0.272 0.000 1.011 196 A HN 0.841 nan 8.150 nan 0.000 0.494 197 T N -0.872 113.620 114.554 -0.104 0.000 3.003 197 T HA 0.223 4.570 4.350 -0.005 0.000 0.261 197 T C 0.479 175.132 174.700 -0.079 0.000 1.003 197 T CA 0.484 62.536 62.100 -0.081 0.000 0.917 197 T CB -0.674 68.195 68.868 0.001 0.000 1.084 197 T HN 0.914 nan 8.240 nan 0.000 0.522 198 H N 0.844 119.944 119.070 0.049 0.000 2.597 198 H HA 0.664 5.217 4.556 -0.004 0.000 0.370 198 H C -0.043 175.291 175.328 0.010 0.000 1.281 198 H CA -0.815 55.256 56.048 0.038 0.000 1.422 198 H CB 0.378 30.186 29.762 0.076 0.000 1.524 198 H HN -0.087 nan 8.280 nan 0.000 0.607 199 Q N 1.951 121.843 119.800 0.154 0.000 2.261 199 Q HA 0.171 4.508 4.340 -0.005 0.000 0.252 199 Q C 0.198 176.296 176.000 0.163 0.000 0.915 199 Q CA -0.448 55.403 55.803 0.080 0.000 0.915 199 Q CB 1.463 30.238 28.738 0.062 0.000 1.204 199 Q HN 0.728 nan 8.270 nan 0.000 0.421 200 Q N -0.043 119.792 119.800 0.058 0.000 1.261 200 Q HA -0.296 4.040 4.340 -0.005 0.000 0.355 200 Q C -0.707 175.324 176.000 0.052 0.000 0.992 200 Q CA 1.449 57.290 55.803 0.063 0.000 0.652 200 Q CB -1.294 27.539 28.738 0.158 0.000 4.564 200 Q HN 0.676 nan 8.270 nan 0.000 0.538 201 Y N 0.881 121.279 120.300 0.164 0.000 2.342 201 Y HA 0.562 5.108 4.550 -0.007 0.000 0.334 201 Y C 0.541 176.447 175.900 0.011 0.000 1.067 201 Y CA -0.020 58.156 58.100 0.127 0.000 1.128 201 Y CB 1.444 39.949 38.460 0.075 0.000 1.200 201 Y HN 0.151 nan 8.280 nan 0.000 0.464 202 K N 1.067 121.482 120.400 0.025 0.000 2.527 202 K HA 0.446 4.763 4.320 -0.005 0.000 0.260 202 K C -1.185 175.435 176.600 0.034 0.000 0.937 202 K CA -0.893 55.350 56.287 -0.074 0.000 0.826 202 K CB 2.248 34.543 32.500 -0.342 0.000 1.359 202 K HN 0.471 nan 8.250 nan 0.000 0.434 203 S N 1.614 117.350 115.700 0.060 0.000 2.499 203 S HA 0.270 4.737 4.470 -0.005 0.000 0.275 203 S C -0.928 173.793 174.600 0.203 0.000 1.257 203 S CA -0.336 57.920 58.200 0.094 0.000 1.050 203 S CB 0.034 63.257 63.200 0.039 0.000 0.937 203 S HN 0.250 nan 8.310 nan 0.000 0.490 204 Y N 2.150 122.415 120.300 -0.058 0.000 2.342 204 Y HA 0.351 4.897 4.550 -0.006 0.000 0.334 204 Y C 1.071 176.944 175.900 -0.046 0.000 1.067 204 Y CA -1.462 56.608 58.100 -0.050 0.000 1.128 204 Y CB 1.059 39.502 38.460 -0.029 0.000 1.200 204 Y HN 0.706 nan 8.280 nan 0.000 0.464 205 S N 1.155 116.868 115.700 0.022 0.000 2.624 205 S HA 0.459 4.926 4.470 -0.005 0.000 0.263 205 S C 1.294 175.897 174.600 0.004 0.000 1.287 205 S CA -0.286 57.908 58.200 -0.011 0.000 0.990 205 S CB 1.228 64.394 63.200 -0.058 0.000 0.950 205 S HN 0.823 nan 8.310 nan 0.000 0.561 206 A N 1.136 123.941 122.820 -0.024 0.000 1.892 206 A HA -0.161 4.156 4.320 -0.005 0.000 0.218 206 A C 1.986 179.549 177.584 -0.035 0.000 1.188 206 A CA 2.106 54.120 52.037 -0.038 0.000 0.631 206 A CB -1.377 17.570 19.000 -0.089 0.000 0.822 206 A HN 0.935 nan 8.150 nan 0.000 0.447 207 E N 0.142 120.309 120.200 -0.055 0.000 2.058 207 E HA -0.122 4.225 4.350 -0.005 0.000 0.194 207 E C 2.255 178.828 176.600 -0.045 0.000 0.997 207 E CA 1.598 57.964 56.400 -0.056 0.000 0.801 207 E CB -0.418 29.242 29.700 -0.068 0.000 0.746 207 E HN 0.530 nan 8.360 nan 0.000 0.450 208 S N 0.329 115.982 115.700 -0.077 0.000 2.383 208 S HA -0.086 4.381 4.470 -0.005 0.000 0.227 208 S C 1.807 176.447 174.600 0.067 0.000 1.026 208 S CA 0.679 58.793 58.200 -0.143 0.000 0.981 208 S CB -0.220 62.694 63.200 -0.477 0.000 0.818 208 S HN 0.121 nan 8.310 nan 0.000 0.472 209 L N 1.746 123.086 121.223 0.196 0.000 2.027 209 L HA 0.062 4.399 4.340 -0.005 0.000 0.206 209 L C 1.901 178.852 176.870 0.135 0.000 1.074 209 L CA 1.535 56.533 54.840 0.264 0.000 0.745 209 L CB -0.458 41.701 42.059 0.167 0.000 0.898 209 L HN 0.277 nan 8.230 nan 0.000 0.433 210 I N -0.662 119.953 120.570 0.075 0.000 2.252 210 I HA -0.272 3.895 4.170 -0.005 0.000 0.245 210 I C 2.549 178.698 176.117 0.053 0.000 1.102 210 I CA 1.135 62.469 61.300 0.057 0.000 1.385 210 I CB -0.644 37.372 38.000 0.026 0.000 1.064 210 I HN 0.319 nan 8.210 nan 0.000 0.414 211 A N 0.797 123.641 122.820 0.039 0.000 1.972 211 A HA -0.136 4.181 4.320 -0.005 0.000 0.219 211 A C 2.521 180.136 177.584 0.052 0.000 1.169 211 A CA 1.680 53.735 52.037 0.029 0.000 0.635 211 A CB -0.750 18.249 19.000 -0.001 0.000 0.810 211 A HN 0.433 nan 8.150 nan 0.000 0.446 212 A N -0.259 122.617 122.820 0.095 0.000 2.019 212 A HA -0.101 4.215 4.320 -0.005 0.000 0.219 212 A C 1.167 178.798 177.584 0.078 0.000 1.164 212 A CA 1.340 53.449 52.037 0.119 0.000 0.644 212 A CB -0.751 18.382 19.000 0.221 0.000 0.805 212 A HN 0.851 nan 8.150 nan 0.000 0.449 213 N N -0.633 118.108 118.700 0.069 0.000 2.678 213 N HA -0.118 4.619 4.740 -0.005 0.000 0.268 213 N C -2.224 173.310 175.510 0.041 0.000 1.010 213 N CA 0.834 53.916 53.050 0.052 0.000 0.784 213 N CB -0.727 37.785 38.487 0.041 0.000 0.905 213 N HN 0.463 nan 8.380 nan 0.000 0.552 214 P HA 0.145 nan 4.420 nan 0.000 0.278 214 P C 0.064 177.370 177.300 0.009 0.000 1.258 214 P CA -0.241 62.870 63.100 0.019 0.000 0.811 214 P CB 0.839 32.548 31.700 0.015 0.000 1.063 215 E N -0.620 119.571 120.200 -0.015 0.000 2.170 215 E HA 0.066 4.413 4.350 -0.005 0.000 0.191 215 E C 0.165 176.742 176.600 -0.039 0.000 0.981 215 E CA 0.707 57.090 56.400 -0.029 0.000 0.830 215 E CB 0.182 29.849 29.700 -0.056 0.000 0.775 215 E HN 0.172 nan 8.360 nan 0.000 0.470 216 V N 1.114 120.999 119.914 -0.048 0.000 2.962 216 V HA 0.401 4.518 4.120 -0.005 0.000 0.313 216 V C -0.639 175.447 176.094 -0.013 0.000 1.099 216 V CA -0.759 61.512 62.300 -0.048 0.000 0.971 216 V CB 2.370 34.132 31.823 -0.101 0.000 1.028 216 V HN 0.040 nan 8.190 nan 0.000 0.430 217 I N 2.671 123.246 120.570 0.009 0.000 2.478 217 I HA 0.490 4.657 4.170 -0.005 0.000 0.287 217 I C -0.905 175.241 176.117 0.049 0.000 1.042 217 I CA -0.772 60.547 61.300 0.031 0.000 1.067 217 I CB 2.174 40.205 38.000 0.052 0.000 1.233 217 I HN 0.265 nan 8.210 nan 0.000 0.431 218 V N 6.795 126.765 119.914 0.094 0.000 2.472 218 V HA 0.620 4.737 4.120 -0.005 0.000 0.290 218 V C 0.079 176.276 176.094 0.172 0.000 1.037 218 V CA -0.550 61.857 62.300 0.178 0.000 0.908 218 V CB 1.750 33.746 31.823 0.288 0.000 0.985 218 V HN 0.567 nan 8.190 nan 0.000 0.454 219 V N 1.017 121.021 119.914 0.149 0.000 3.167 219 V HA 0.862 4.979 4.120 -0.005 0.000 0.310 219 V C -0.039 176.170 176.094 0.192 0.000 1.207 219 V CA -0.489 61.840 62.300 0.048 0.000 1.059 219 V CB 2.004 33.828 31.823 0.001 0.000 1.079 219 V HN 0.897 nan 8.190 nan 0.000 0.446 220 T N -0.978 113.667 114.554 0.152 0.000 2.899 220 T HA 0.412 4.758 4.350 -0.005 0.000 0.284 220 T C 1.242 175.997 174.700 0.092 0.000 1.004 220 T CA 0.243 62.443 62.100 0.166 0.000 1.043 220 T CB 1.212 70.180 68.868 0.167 0.000 1.013 220 T HN 1.602 nan 8.240 nan 0.000 0.518 221 S N 1.073 116.820 115.700 0.077 0.000 2.406 221 S HA -0.153 4.313 4.470 -0.005 0.000 0.228 221 S C 1.862 176.489 174.600 0.045 0.000 1.020 221 S CA 0.499 58.729 58.200 0.051 0.000 0.965 221 S CB -0.630 62.594 63.200 0.040 0.000 0.798 221 S HN 0.708 nan 8.310 nan 0.000 0.488 222 Q N 1.262 121.092 119.800 0.050 0.000 2.096 222 Q HA 0.083 4.420 4.340 -0.005 0.000 0.204 222 Q C 2.193 178.214 176.000 0.035 0.000 0.982 222 Q CA 1.746 57.574 55.803 0.041 0.000 0.850 222 Q CB -0.580 28.185 28.738 0.046 0.000 0.901 222 Q HN 0.715 nan 8.270 nan 0.000 0.422 223 M N -0.628 118.994 119.600 0.037 0.000 2.254 223 M HA -0.098 4.379 4.480 -0.005 0.000 0.265 223 M C 1.283 177.603 176.300 0.033 0.000 1.066 223 M CA 1.024 56.340 55.300 0.026 0.000 1.123 223 M CB 0.259 32.867 32.600 0.013 0.000 1.388 223 M HN 0.105 nan 8.290 nan 0.000 0.425 224 V N 0.061 119.998 119.914 0.039 0.000 2.535 224 V HA -0.157 3.959 4.120 -0.005 0.000 0.246 224 V C 0.655 176.769 176.094 0.034 0.000 1.045 224 V CA 1.331 63.657 62.300 0.043 0.000 1.058 224 V CB -0.728 31.119 31.823 0.040 0.000 0.689 224 V HN 0.652 nan 8.190 nan 0.000 0.461 225 D N 0.326 120.744 120.400 0.029 0.000 2.720 225 D HA -0.170 4.466 4.640 -0.005 0.000 0.229 225 D C 1.159 177.472 176.300 0.021 0.000 1.198 225 D CA 1.369 55.384 54.000 0.024 0.000 0.639 225 D CB -1.212 39.601 40.800 0.023 0.000 1.003 225 D HN 0.758 nan 8.370 nan 0.000 0.411 226 G N 0.531 109.342 108.800 0.018 0.000 2.205 226 G HA2 -0.312 3.645 3.960 -0.005 0.000 0.261 226 G HA3 -0.312 3.645 3.960 -0.005 0.000 0.261 226 G C 0.045 174.953 174.900 0.014 0.000 0.980 226 G CA 0.325 45.433 45.100 0.013 0.000 0.632 226 G HN 0.768 nan 8.290 nan 0.000 0.533 227 D N -0.649 119.764 120.400 0.023 0.000 2.386 227 D HA 0.392 5.029 4.640 -0.005 0.000 0.247 227 D C 1.153 177.484 176.300 0.052 0.000 1.336 227 D CA -0.454 53.564 54.000 0.030 0.000 0.976 227 D CB 0.379 41.198 40.800 0.032 0.000 1.257 227 D HN 0.102 nan 8.370 nan 0.000 0.570 228 I N 3.156 123.753 120.570 0.045 0.000 2.399 228 I HA -0.280 3.887 4.170 -0.005 0.000 0.254 228 I C 0.927 177.180 176.117 0.227 0.000 1.146 228 I CA 1.080 62.432 61.300 0.087 0.000 1.412 228 I CB 0.177 38.150 38.000 -0.045 0.000 1.076 228 I HN 0.285 nan 8.210 nan 0.000 0.432 229 N N 0.943 119.750 118.700 0.179 0.000 2.443 229 N HA -0.133 4.604 4.740 -0.005 0.000 0.184 229 N C 1.644 177.233 175.510 0.132 0.000 1.037 229 N CA 0.713 53.885 53.050 0.202 0.000 0.896 229 N CB -0.163 38.400 38.487 0.126 0.000 0.959 229 N HN 0.316 nan 8.380 nan 0.000 0.442 230 R N -0.060 120.502 120.500 0.103 0.000 2.193 230 R HA 0.022 4.358 4.340 -0.005 0.000 0.229 230 R C 1.250 177.582 176.300 0.054 0.000 1.110 230 R CA 0.660 56.797 56.100 0.062 0.000 0.988 230 R CB -0.166 30.163 30.300 0.050 0.000 0.871 230 R HN 0.313 nan 8.270 nan 0.000 0.458 231 L N -0.351 120.932 121.223 0.100 0.000 2.552 231 L HA 0.000 4.337 4.340 -0.005 0.000 0.227 231 L C 1.953 178.782 176.870 -0.069 0.000 1.146 231 L CA 0.323 55.199 54.840 0.060 0.000 0.858 231 L CB -0.197 41.980 42.059 0.197 0.000 0.969 231 L HN -0.032 nan 8.230 nan 0.000 0.451 232 R N 0.618 121.072 120.500 -0.076 0.000 2.200 232 R HA -0.129 4.208 4.340 -0.005 0.000 0.234 232 R C 2.369 178.593 176.300 -0.128 0.000 1.127 232 R CA 1.369 57.368 56.100 -0.169 0.000 0.989 232 R CB -0.334 29.917 30.300 -0.082 0.000 0.869 232 R HN 0.438 nan 8.270 nan 0.000 0.459 233 S N -0.853 114.801 115.700 -0.076 0.000 2.603 233 S HA 0.119 4.586 4.470 -0.005 0.000 0.220 233 S C 0.649 175.210 174.600 -0.064 0.000 0.967 233 S CA -0.092 58.072 58.200 -0.059 0.000 0.920 233 S CB -0.074 63.105 63.200 -0.035 0.000 0.773 233 S HN 0.114 nan 8.310 nan 0.000 0.529 234 I N 2.841 123.361 120.570 -0.084 0.000 2.322 234 I HA 0.318 4.485 4.170 -0.005 0.000 0.292 234 I C 0.730 176.798 176.117 -0.082 0.000 1.060 234 I CA -0.654 60.601 61.300 -0.075 0.000 1.309 234 I CB 0.732 38.686 38.000 -0.077 0.000 1.415 234 I HN 0.202 nan 8.210 nan 0.000 0.492 235 A N 5.221 128.009 122.820 -0.053 0.000 2.573 235 A HA 0.309 4.626 4.320 -0.005 0.000 0.250 235 A C 1.469 179.026 177.584 -0.045 0.000 1.049 235 A CA 0.848 52.856 52.037 -0.049 0.000 0.767 235 A CB -0.550 18.433 19.000 -0.030 0.000 0.965 235 A HN 1.240 nan 8.150 nan 0.000 0.514 236 G N 2.129 110.893 108.800 -0.059 0.000 2.284 236 G HA2 -0.355 3.602 3.960 -0.005 0.000 0.261 236 G HA3 -0.355 3.602 3.960 -0.005 0.000 0.261 236 G C 1.085 175.965 174.900 -0.033 0.000 0.997 236 G CA 0.667 45.745 45.100 -0.037 0.000 0.621 236 G HN 1.209 nan 8.290 nan 0.000 0.534 237 I N 0.775 121.279 120.570 -0.109 0.000 2.335 237 I HA -0.124 4.042 4.170 -0.005 0.000 0.251 237 I C 2.557 178.454 176.117 -0.367 0.000 1.129 237 I CA 2.306 63.511 61.300 -0.157 0.000 1.402 237 I CB -0.071 37.824 38.000 -0.175 0.000 1.069 237 I HN 0.259 nan 8.210 nan 0.000 0.424 238 T N -0.684 113.519 114.554 -0.584 0.000 3.007 238 T HA -0.147 4.200 4.350 -0.005 0.000 0.270 238 T C 0.950 175.362 174.700 -0.480 0.000 1.107 238 T CA 1.203 62.724 62.100 -0.965 0.000 1.118 238 T CB -0.313 68.121 68.868 -0.723 0.000 0.889 238 T HN 0.496 nan 8.240 nan 0.000 0.506 239 H N 0.431 119.386 119.070 -0.190 0.000 2.542 239 H HA 0.267 4.821 4.556 -0.005 0.000 0.283 239 H C 0.974 176.308 175.328 0.009 0.000 1.059 239 H CA -0.154 55.862 56.048 -0.054 0.000 1.162 239 H CB 0.156 29.887 29.762 -0.052 0.000 1.539 239 H HN 0.279 nan 8.280 nan 0.000 0.543 240 T N -2.804 111.823 114.554 0.122 0.000 2.882 240 T HA 0.455 4.802 4.350 -0.005 0.000 0.287 240 T C 1.741 176.526 174.700 0.141 0.000 1.014 240 T CA -0.222 61.954 62.100 0.127 0.000 1.049 240 T CB 1.783 70.725 68.868 0.124 0.000 1.001 240 T HN 0.185 nan 8.240 nan 0.000 0.525 241 A N 1.356 124.237 122.820 0.101 0.000 1.930 241 A HA 0.235 4.552 4.320 -0.005 0.000 0.217 241 A C 2.608 180.241 177.584 0.082 0.000 1.175 241 A CA 1.531 53.615 52.037 0.079 0.000 0.627 241 A CB -1.463 17.568 19.000 0.051 0.000 0.815 241 A HN 1.220 nan 8.150 nan 0.000 0.443 242 A N -1.167 121.707 122.820 0.090 0.000 1.902 242 A HA -0.195 4.122 4.320 -0.005 0.000 0.217 242 A C 2.103 179.750 177.584 0.105 0.000 1.181 242 A CA 1.422 53.504 52.037 0.074 0.000 0.623 242 A CB -0.828 18.216 19.000 0.073 0.000 0.818 242 A HN 0.865 nan 8.150 nan 0.000 0.443 243 W N 0.947 122.236 121.300 -0.017 0.000 2.409 243 W HA -0.112 4.546 4.660 -0.004 0.000 0.299 243 W C 1.767 178.269 176.519 -0.029 0.000 1.203 243 W CA 1.845 59.176 57.345 -0.023 0.000 1.298 243 W CB -0.242 29.204 29.460 -0.022 0.000 1.127 243 W HN 0.339 nan 8.180 nan 0.000 0.528 244 K N 0.311 120.826 120.400 0.190 0.000 2.025 244 K HA -0.153 4.164 4.320 -0.005 0.000 0.207 244 K C 1.477 178.065 176.600 -0.020 0.000 1.049 244 K CA 1.837 58.172 56.287 0.081 0.000 0.933 244 K CB -0.567 31.990 32.500 0.096 0.000 0.714 244 K HN 0.241 nan 8.250 nan 0.000 0.438 245 N N 1.255 119.947 118.700 -0.013 0.000 2.521 245 N HA -0.052 4.685 4.740 -0.005 0.000 0.188 245 N C -0.661 174.801 175.510 -0.079 0.000 1.146 245 N CA -0.042 52.985 53.050 -0.038 0.000 0.893 245 N CB 0.209 38.684 38.487 -0.021 0.000 0.975 245 N HN 0.143 nan 8.380 nan 0.000 0.451 246 Q N 0.054 119.773 119.800 -0.134 0.000 2.468 246 Q HA -0.174 4.163 4.340 -0.005 0.000 0.289 246 Q C -0.654 175.266 176.000 -0.134 0.000 1.299 246 Q CA 0.362 56.049 55.803 -0.193 0.000 0.838 246 Q CB -0.713 27.916 28.738 -0.180 0.000 1.195 246 Q HN 0.347 nan 8.270 nan 0.000 0.456 247 R N 0.656 121.098 120.500 -0.095 0.000 3.760 247 R HA 0.386 4.722 4.340 -0.005 0.000 0.310 247 R C -0.209 176.058 176.300 -0.056 0.000 1.414 247 R CA -0.077 55.979 56.100 -0.074 0.000 1.410 247 R CB 0.044 30.307 30.300 -0.062 0.000 1.459 247 R HN 0.304 nan 8.270 nan 0.000 0.663 248 I N 2.123 122.650 120.570 -0.071 0.000 2.390 248 I HA 0.358 4.525 4.170 -0.005 0.000 0.283 248 I C 0.263 176.362 176.117 -0.031 0.000 1.016 248 I CA -0.527 60.753 61.300 -0.034 0.000 1.151 248 I CB 1.342 39.319 38.000 -0.038 0.000 1.293 248 I HN 0.001 nan 8.210 nan 0.000 0.458 249 I N 5.028 125.594 120.570 -0.007 0.000 2.577 249 I HA 0.359 4.526 4.170 -0.005 0.000 0.300 249 I C 0.247 176.388 176.117 0.040 0.000 0.990 249 I CA -0.243 61.058 61.300 0.003 0.000 1.283 249 I CB 1.691 39.688 38.000 -0.006 0.000 1.411 249 I HN 0.423 nan 8.210 nan 0.000 0.515 250 T N 4.357 118.933 114.554 0.037 0.000 2.856 250 T HA 0.558 4.905 4.350 -0.005 0.000 0.283 250 T C -0.961 173.776 174.700 0.062 0.000 1.008 250 T CA -0.453 61.682 62.100 0.059 0.000 0.997 250 T CB 2.116 71.007 68.868 0.038 0.000 0.992 250 T HN 0.340 nan 8.240 nan 0.000 0.454 251 V N 2.162 122.131 119.914 0.091 0.000 3.007 251 V HA 0.449 4.566 4.120 -0.005 0.000 0.311 251 V C -1.216 174.919 176.094 0.069 0.000 1.120 251 V CA -0.960 61.378 62.300 0.063 0.000 0.980 251 V CB 2.247 34.095 31.823 0.041 0.000 1.033 251 V HN 0.903 nan 8.190 nan 0.000 0.429 252 D N 3.486 123.906 120.400 0.033 0.000 2.371 252 D HA 0.100 4.737 4.640 -0.005 0.000 0.256 252 D C 0.877 177.201 176.300 0.040 0.000 1.193 252 D CA 0.491 54.509 54.000 0.030 0.000 0.881 252 D CB 1.821 42.620 40.800 -0.001 0.000 1.143 252 D HN 0.747 nan 8.370 nan 0.000 0.473 253 Q N 3.381 123.226 119.800 0.075 0.000 2.173 253 Q HA -0.236 4.101 4.340 -0.005 0.000 0.208 253 Q C 1.132 177.168 176.000 0.060 0.000 0.989 253 Q CA 1.714 57.576 55.803 0.099 0.000 0.872 253 Q CB 0.050 28.852 28.738 0.108 0.000 0.909 253 Q HN 0.585 nan 8.270 nan 0.000 0.420 254 N N -0.662 118.061 118.700 0.037 0.000 2.585 254 N HA -0.105 4.632 4.740 -0.005 0.000 0.188 254 N C 0.709 176.214 175.510 -0.008 0.000 1.102 254 N CA 0.454 53.517 53.050 0.022 0.000 0.920 254 N CB 0.117 38.606 38.487 0.003 0.000 0.963 254 N HN 0.276 nan 8.380 nan 0.000 0.447 255 L N 0.390 121.599 121.223 -0.024 0.000 2.766 255 L HA 0.268 4.605 4.340 -0.005 0.000 0.242 255 L C 1.062 177.901 176.870 -0.051 0.000 1.136 255 L CA 0.078 54.890 54.840 -0.046 0.000 0.933 255 L CB 0.238 42.259 42.059 -0.063 0.000 1.241 255 L HN 0.242 nan 8.230 nan 0.000 0.522 256 I N -4.105 116.433 120.570 -0.052 0.000 4.050 256 I HA 0.178 4.345 4.170 -0.005 0.000 0.327 256 I C 0.865 176.959 176.117 -0.039 0.000 1.473 256 I CA 0.103 61.335 61.300 -0.114 0.000 1.124 256 I CB 0.373 38.199 38.000 -0.291 0.000 1.129 256 I HN 0.076 nan 8.210 nan 0.000 0.428 257 L N 1.507 122.743 121.223 0.022 0.000 2.766 257 L HA 0.592 4.929 4.340 -0.005 0.000 0.242 257 L C 0.771 177.674 176.870 0.055 0.000 1.136 257 L CA 0.068 54.945 54.840 0.063 0.000 0.933 257 L CB 0.850 42.966 42.059 0.095 0.000 1.241 257 L HN 0.414 nan 8.230 nan 0.000 0.522 258 G N -0.118 108.706 108.800 0.041 0.000 2.698 258 G HA2 0.526 4.483 3.960 -0.005 0.000 0.293 258 G HA3 0.526 4.483 3.960 -0.005 0.000 0.293 258 G C -1.131 173.795 174.900 0.044 0.000 1.437 258 G CA -0.588 44.542 45.100 0.051 0.000 0.852 258 G HN -0.153 nan 8.290 nan 0.000 0.499 259 M N 2.229 121.864 119.600 0.058 0.000 2.152 259 M HA 0.425 4.902 4.480 -0.005 0.000 0.354 259 M C 0.652 177.012 176.300 0.100 0.000 1.173 259 M CA -0.279 55.055 55.300 0.057 0.000 1.110 259 M CB 0.981 33.602 32.600 0.035 0.000 1.366 259 M HN 0.630 nan 8.290 nan 0.000 0.415 260 G N 2.064 110.914 108.800 0.084 0.000 3.107 260 G HA2 0.540 4.496 3.960 -0.005 0.000 0.232 260 G HA3 0.540 4.496 3.960 -0.005 0.000 0.232 260 G C -2.485 172.466 174.900 0.085 0.000 1.339 260 G CA -1.012 44.145 45.100 0.095 0.000 1.033 260 G HN 0.291 nan 8.290 nan 0.000 0.567 261 P HA 0.012 nan 4.420 nan 0.000 0.222 261 P C 1.370 178.708 177.300 0.063 0.000 1.147 261 P CA 0.802 63.952 63.100 0.084 0.000 0.790 261 P CB 0.206 31.968 31.700 0.105 0.000 0.780 262 R N -1.068 119.456 120.500 0.039 0.000 2.356 262 R HA 0.224 4.561 4.340 -0.005 0.000 0.234 262 R C 1.945 178.245 176.300 0.000 0.000 0.929 262 R CA -0.156 55.945 56.100 0.002 0.000 1.084 262 R CB -0.618 29.639 30.300 -0.070 0.000 1.105 262 R HN 0.266 nan 8.270 nan 0.000 0.515 263 I N 0.833 121.416 120.570 0.021 0.000 2.226 263 I HA -0.276 3.891 4.170 -0.005 0.000 0.245 263 I C 2.138 178.266 176.117 0.018 0.000 1.100 263 I CA 1.382 62.692 61.300 0.017 0.000 1.374 263 I CB -0.027 37.993 38.000 0.034 0.000 1.057 263 I HN 0.208 nan 8.210 nan 0.000 0.413 264 A N 0.401 123.239 122.820 0.029 0.000 1.933 264 A HA -0.246 4.071 4.320 -0.005 0.000 0.218 264 A C 1.922 179.516 177.584 0.017 0.000 1.175 264 A CA 2.041 54.093 52.037 0.025 0.000 0.628 264 A CB -0.689 18.328 19.000 0.028 0.000 0.814 264 A HN 0.503 nan 8.150 nan 0.000 0.444 265 D N -0.509 119.898 120.400 0.011 0.000 2.084 265 D HA -0.130 4.506 4.640 -0.005 0.000 0.194 265 D C 2.051 178.354 176.300 0.006 0.000 0.990 265 D CA 1.642 55.646 54.000 0.006 0.000 0.826 265 D CB -0.707 40.090 40.800 -0.006 0.000 0.971 265 D HN 0.240 nan 8.370 nan 0.000 0.453 266 V N 0.813 120.724 119.914 -0.005 0.000 2.427 266 V HA -0.176 3.940 4.120 -0.005 0.000 0.248 266 V C 2.401 178.503 176.094 0.012 0.000 1.051 266 V CA 1.138 63.434 62.300 -0.008 0.000 1.048 266 V CB -0.134 31.670 31.823 -0.032 0.000 0.666 266 V HN -0.021 nan 8.190 nan 0.000 0.456 267 V N 0.414 120.339 119.914 0.019 0.000 2.295 267 V HA -0.261 3.856 4.120 -0.005 0.000 0.246 267 V C 2.478 178.622 176.094 0.085 0.000 1.049 267 V CA 2.596 64.923 62.300 0.044 0.000 1.024 267 V CB -0.727 31.116 31.823 0.034 0.000 0.648 267 V HN 0.657 nan 8.190 nan 0.000 0.447 268 E N -0.141 120.094 120.200 0.058 0.000 2.077 268 E HA -0.204 4.143 4.350 -0.005 0.000 0.193 268 E C 2.398 179.067 176.600 0.114 0.000 0.989 268 E CA 1.471 57.915 56.400 0.072 0.000 0.800 268 E CB -0.303 29.416 29.700 0.030 0.000 0.746 268 E HN 0.527 nan 8.360 nan 0.000 0.452 269 S N 0.825 116.569 115.700 0.073 0.000 2.359 269 S HA -0.170 4.297 4.470 -0.005 0.000 0.224 269 S C 2.006 176.651 174.600 0.076 0.000 1.035 269 S CA 0.981 59.219 58.200 0.064 0.000 1.018 269 S CB -0.150 63.070 63.200 0.033 0.000 0.876 269 S HN 0.183 nan 8.310 nan 0.000 0.448 270 L N 1.961 123.228 121.223 0.073 0.000 2.056 270 L HA -0.028 4.309 4.340 -0.005 0.000 0.207 270 L C 2.407 179.335 176.870 0.096 0.000 1.078 270 L CA 2.316 57.191 54.840 0.057 0.000 0.749 270 L CB -1.078 41.000 42.059 0.032 0.000 0.901 270 L HN 0.549 nan 8.230 nan 0.000 0.433 271 H N -0.387 118.738 119.070 0.091 0.000 2.387 271 H HA -0.204 4.349 4.556 -0.006 0.000 0.299 271 H C 1.964 177.429 175.328 0.229 0.000 1.099 271 H CA 2.228 58.399 56.048 0.205 0.000 1.315 271 H CB 0.200 30.081 29.762 0.198 0.000 1.380 271 H HN 0.555 nan 8.280 nan 0.000 0.513 272 Q N 0.070 120.008 119.800 0.231 0.000 2.084 272 Q HA -0.162 4.174 4.340 -0.005 0.000 0.202 272 Q C 2.451 178.491 176.000 0.066 0.000 0.978 272 Q CA 1.594 57.495 55.803 0.162 0.000 0.844 272 Q CB 0.020 28.836 28.738 0.130 0.000 0.898 272 Q HN 0.664 nan 8.270 nan 0.000 0.426 273 Q N 0.049 119.860 119.800 0.018 0.000 2.245 273 Q HA -0.019 4.318 4.340 -0.005 0.000 0.201 273 Q C 1.970 177.893 176.000 -0.128 0.000 0.955 273 Q CA 0.604 56.386 55.803 -0.036 0.000 0.870 273 Q CB 0.145 28.866 28.738 -0.030 0.000 0.945 273 Q HN 0.383 nan 8.270 nan 0.000 0.461 274 L N -0.977 120.112 121.223 -0.223 0.000 2.313 274 L HA -0.027 4.310 4.340 -0.005 0.000 0.214 274 L C 0.641 177.075 176.870 -0.726 0.000 1.119 274 L CA 0.451 54.960 54.840 -0.551 0.000 0.809 274 L CB 0.129 41.695 42.059 -0.822 0.000 0.933 274 L HN 0.326 nan 8.230 nan 0.000 0.449 275 W N 0.473 121.675 121.300 -0.165 0.000 2.036 275 W HA 0.320 4.977 4.660 -0.005 0.000 0.294 275 W C -2.509 173.960 176.519 -0.084 0.000 0.948 275 W CA -2.225 55.038 57.345 -0.136 0.000 1.774 275 W CB 0.004 29.341 29.460 -0.204 0.000 1.950 275 W HN -0.167 nan 8.180 nan 0.000 0.384 276 P HA -0.037 nan 4.420 nan 0.000 0.264 276 P C 0.096 177.441 177.300 0.075 0.000 1.193 276 P CA 1.347 64.483 63.100 0.059 0.000 0.763 276 P CB 0.555 32.265 31.700 0.017 0.000 0.810 277 Q N 0.000 119.840 119.800 0.067 0.000 2.315 277 Q HA 0.000 4.337 4.340 -0.005 0.000 0.214 277 Q CA 0.000 55.837 55.803 0.057 0.000 1.022 277 Q CB 0.000 28.763 28.738 0.042 0.000 1.108 277 Q HN 0.000 nan 8.270 nan 0.000 0.481