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 1o58_1_D DATA FIRST_RESID -1 DATA SEQUENCE HHMMERLIGS TPIVRLDSID SRIFLKLEKN NPGGSVKDRP ALFMILDAEK DATA SEQUENCE RGLLKNGIVE PTSGNMGIAI AMIGAKRGHR VILTMPETMS VERRKVLKML DATA SEQUENCE GAELVXXXXX XXXXXXXXXA LEISRETGAH MLNQFENPYN VYSHQFTTGP DATA SEQUENCE EILKQMDYQI DAFVAGVGTG GTISGVGRVL KGFFGNGVKI VAVEPAKSPV DATA SEQUENCE LSGGQPGKHA IQGIGAGFVP KILDRSVIDE VITVEDEEAY EMARYLAKKE DATA SEQUENCE GLLVGISSGA NVAAALKVAQ KLGPDARVVT VAPDHAERYL SIL 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 -1 H HA 0.000 nan 4.556 nan 0.000 0.296 -1 H C 0.000 175.326 175.328 -0.003 0.000 0.993 -1 H CA 0.000 55.992 56.048 -0.093 0.000 1.023 -1 H CB 0.000 29.743 29.762 -0.032 0.000 1.292 0 H N -0.181 118.921 119.070 0.053 0.000 2.677 0 H HA -0.233 4.323 4.556 0.000 0.000 0.321 0 H C 1.654 177.012 175.328 0.050 0.000 1.171 0 H CA 0.778 56.847 56.048 0.035 0.000 1.139 0 H CB -0.691 29.084 29.762 0.021 0.000 1.515 0 H HN 0.520 nan 8.280 nan 0.000 0.423 1 M N -0.145 119.528 119.600 0.122 0.000 2.065 1 M HA -0.229 4.251 4.480 0.000 0.000 0.259 1 M C 1.883 178.236 176.300 0.088 0.000 1.071 1 M CA 2.001 57.355 55.300 0.091 0.000 1.109 1 M CB 0.034 32.668 32.600 0.058 0.000 1.313 1 M HN 0.471 nan 8.290 nan 0.000 0.408 2 M N -0.027 119.625 119.600 0.086 0.000 2.200 2 M HA -0.129 4.351 4.480 0.000 0.000 0.265 2 M C 1.753 178.109 176.300 0.094 0.000 1.066 2 M CA 1.595 56.945 55.300 0.083 0.000 1.127 2 M CB -1.341 31.307 32.600 0.080 0.000 1.379 2 M HN 0.264 nan 8.290 nan 0.000 0.420 3 E N 0.257 120.522 120.200 0.107 0.000 2.085 3 E HA -0.168 4.182 4.350 0.000 0.000 0.194 3 E C 2.140 178.787 176.600 0.077 0.000 0.994 3 E CA 1.378 57.831 56.400 0.088 0.000 0.801 3 E CB -0.190 29.548 29.700 0.063 0.000 0.743 3 E HN 0.445 nan 8.360 nan 0.000 0.453 4 R N -0.169 120.381 120.500 0.084 0.000 2.093 4 R HA 0.063 4.403 4.340 0.000 0.000 0.224 4 R C 2.298 178.633 176.300 0.059 0.000 1.101 4 R CA 0.729 56.868 56.100 0.066 0.000 0.979 4 R CB -0.157 30.187 30.300 0.072 0.000 0.877 4 R HN 0.173 nan 8.270 nan 0.000 0.441 5 L N 0.648 121.908 121.223 0.061 0.000 2.179 5 L HA 0.037 4.377 4.340 0.000 0.000 0.208 5 L C 0.874 177.777 176.870 0.055 0.000 1.096 5 L CA 0.462 55.332 54.840 0.051 0.000 0.779 5 L CB -0.039 42.049 42.059 0.047 0.000 0.922 5 L HN 0.087 nan 8.230 nan 0.000 0.443 6 I N 0.154 120.765 120.570 0.069 0.000 2.441 6 I HA 0.350 4.520 4.170 0.000 0.000 0.287 6 I C 0.897 177.058 176.117 0.073 0.000 1.049 6 I CA 0.234 61.578 61.300 0.074 0.000 1.381 6 I CB 0.601 38.657 38.000 0.094 0.000 1.409 6 I HN 0.217 nan 8.210 nan 0.000 0.523 7 G N 3.508 112.344 108.800 0.060 0.000 2.660 7 G HA2 -0.169 3.791 3.960 0.000 0.000 0.247 7 G HA3 -0.169 3.791 3.960 0.000 0.000 0.247 7 G C 0.022 174.949 174.900 0.046 0.000 1.328 7 G CA -0.527 44.604 45.100 0.053 0.000 0.884 7 G HN 0.801 nan 8.290 nan 0.000 0.531 8 S N -0.881 114.842 115.700 0.040 0.000 3.631 8 S HA -0.127 4.343 4.470 0.000 0.000 0.366 8 S C 0.748 175.367 174.600 0.030 0.000 0.993 8 S CA 2.442 60.661 58.200 0.031 0.000 1.167 8 S CB -2.131 61.086 63.200 0.029 0.000 0.909 8 S HN 2.346 nan 8.310 nan 0.000 0.478 9 T N -0.035 114.540 114.554 0.035 0.000 2.913 9 T HA 0.651 5.001 4.350 0.000 0.000 0.287 9 T C -2.096 172.626 174.700 0.036 0.000 1.008 9 T CA -1.918 60.205 62.100 0.038 0.000 1.067 9 T CB 1.461 70.359 68.868 0.049 0.000 0.996 9 T HN 0.121 nan 8.240 nan 0.000 0.513 10 P HA 0.513 nan 4.420 nan 0.000 0.278 10 P C -0.782 176.549 177.300 0.052 0.000 1.258 10 P CA -0.766 62.357 63.100 0.038 0.000 0.811 10 P CB 0.856 32.575 31.700 0.031 0.000 1.063 11 I N 0.709 121.318 120.570 0.064 0.000 2.474 11 I HA 0.366 4.536 4.170 0.000 0.000 0.294 11 I C 0.133 176.308 176.117 0.096 0.000 1.005 11 I CA -1.118 60.241 61.300 0.097 0.000 1.113 11 I CB 2.146 40.226 38.000 0.133 0.000 1.289 11 I HN 0.134 nan 8.210 nan 0.000 0.436 12 V N 3.187 123.147 119.914 0.076 0.000 2.680 12 V HA 0.615 4.735 4.120 0.000 0.000 0.309 12 V C -0.423 175.636 176.094 -0.059 0.000 1.052 12 V CA -0.966 61.346 62.300 0.020 0.000 0.908 12 V CB 1.838 33.657 31.823 -0.006 0.000 1.001 12 V HN 0.830 nan 8.190 nan 0.000 0.431 13 R N 3.083 123.478 120.500 -0.175 0.000 2.297 13 R HA 0.572 4.912 4.340 0.000 0.000 0.308 13 R C -0.410 175.716 176.300 -0.290 0.000 1.029 13 R CA -0.691 55.128 56.100 -0.468 0.000 0.929 13 R CB 1.100 31.076 30.300 -0.540 0.000 1.046 13 R HN 0.917 nan 8.270 nan 0.000 0.461 14 L N 5.433 126.485 121.223 -0.286 0.000 2.583 14 L HA 0.130 4.470 4.340 0.000 0.000 0.239 14 L C 0.270 177.059 176.870 -0.136 0.000 1.347 14 L CA -0.245 54.501 54.840 -0.156 0.000 1.246 14 L CB 0.001 41.997 42.059 -0.104 0.000 1.496 14 L HN 0.757 nan 8.230 nan 0.000 0.413 15 D N -2.563 117.755 120.400 -0.136 0.000 2.378 15 D HA -0.106 4.534 4.640 0.000 0.000 0.227 15 D C 1.505 177.765 176.300 -0.066 0.000 1.012 15 D CA 0.320 54.258 54.000 -0.102 0.000 0.905 15 D CB 0.189 40.932 40.800 -0.095 0.000 0.895 15 D HN 0.145 nan 8.370 nan 0.000 0.532 16 S N -0.773 114.887 115.700 -0.067 0.000 2.524 16 S HA 0.257 4.727 4.470 0.000 0.000 0.216 16 S C 1.553 176.139 174.600 -0.023 0.000 0.987 16 S CA -0.108 58.057 58.200 -0.057 0.000 0.909 16 S CB 0.192 63.337 63.200 -0.091 0.000 0.781 16 S HN 0.301 nan 8.310 nan 0.000 0.521 17 I N 0.069 120.637 120.570 -0.003 0.000 3.196 17 I HA 0.232 4.402 4.170 0.000 0.000 0.248 17 I C -0.082 176.059 176.117 0.041 0.000 1.105 17 I CA 0.303 61.651 61.300 0.082 0.000 1.482 17 I CB 0.564 38.630 38.000 0.110 0.000 1.400 17 I HN 0.084 nan 8.210 nan 0.000 0.464 18 D N -0.014 120.381 120.400 -0.009 0.000 2.688 18 D HA 0.071 4.711 4.640 0.000 0.000 0.210 18 D C 0.415 176.672 176.300 -0.073 0.000 1.333 18 D CA 0.072 54.057 54.000 -0.024 0.000 0.920 18 D CB 1.514 42.307 40.800 -0.010 0.000 1.554 18 D HN 0.107 nan 8.370 nan 0.000 0.579 19 S N 3.107 118.760 115.700 -0.078 0.000 2.537 19 S HA -0.109 4.361 4.470 0.000 0.000 0.240 19 S C 1.391 175.898 174.600 -0.155 0.000 0.981 19 S CA 0.494 58.609 58.200 -0.142 0.000 0.948 19 S CB -0.084 63.065 63.200 -0.085 0.000 0.759 19 S HN 0.498 nan 8.310 nan 0.000 0.531 20 R N 0.264 120.740 120.500 -0.041 0.000 2.275 20 R HA 0.339 4.679 4.340 0.000 0.000 0.199 20 R C 0.031 176.411 176.300 0.133 0.000 0.989 20 R CA 0.362 56.516 56.100 0.090 0.000 1.016 20 R CB -0.168 30.181 30.300 0.083 0.000 0.918 20 R HN 0.477 nan 8.270 nan 0.000 0.473 21 I N 0.996 121.537 120.570 -0.048 0.000 2.353 21 I HA 0.222 4.392 4.170 0.000 0.000 0.293 21 I C -0.685 175.322 176.117 -0.184 0.000 0.992 21 I CA -0.579 60.723 61.300 0.003 0.000 1.268 21 I CB 1.026 39.012 38.000 -0.023 0.000 1.387 21 I HN -0.207 nan 8.210 nan 0.000 0.478 22 F N 6.604 126.556 119.950 0.002 0.000 2.493 22 F HA 0.498 5.025 4.527 0.000 0.000 0.329 22 F C -0.449 175.361 175.800 0.016 0.000 1.126 22 F CA -0.720 57.288 58.000 0.012 0.000 0.937 22 F CB 1.716 40.728 39.000 0.020 0.000 1.146 22 F HN 0.206 nan 8.300 nan 0.000 0.442 23 L N 4.450 125.750 121.223 0.129 0.000 2.325 23 L HA 0.500 4.840 4.340 0.000 0.000 0.281 23 L C -0.599 176.327 176.870 0.094 0.000 1.004 23 L CA -0.669 54.222 54.840 0.085 0.000 0.823 23 L CB 1.377 43.453 42.059 0.028 0.000 1.236 23 L HN 0.536 nan 8.230 nan 0.000 0.415 24 K N 5.355 125.817 120.400 0.103 0.000 2.248 24 K HA 0.445 4.765 4.320 0.000 0.000 0.281 24 K C -1.061 175.584 176.600 0.075 0.000 1.054 24 K CA -0.391 55.953 56.287 0.096 0.000 0.903 24 K CB 0.556 33.128 32.500 0.119 0.000 1.077 24 K HN 0.700 nan 8.250 nan 0.000 0.474 25 L N 5.608 126.869 121.223 0.063 0.000 2.358 25 L HA 0.149 4.489 4.340 0.000 0.000 0.274 25 L C 0.884 177.791 176.870 0.061 0.000 1.136 25 L CA -0.406 54.467 54.840 0.056 0.000 0.970 25 L CB 0.629 42.714 42.059 0.043 0.000 1.314 25 L HN 0.683 nan 8.230 nan 0.000 0.427 26 E N 2.179 122.422 120.200 0.071 0.000 2.478 26 E HA -0.149 4.202 4.350 0.000 0.000 0.198 26 E C 1.734 178.384 176.600 0.082 0.000 1.046 26 E CA 0.411 56.858 56.400 0.078 0.000 0.870 26 E CB 0.193 29.945 29.700 0.087 0.000 0.818 26 E HN 0.624 nan 8.360 nan 0.000 0.527 27 K N 0.417 120.870 120.400 0.088 0.000 2.442 27 K HA -0.067 4.253 4.320 0.000 0.000 0.198 27 K C 1.162 177.787 176.600 0.042 0.000 1.044 27 K CA 0.899 57.244 56.287 0.097 0.000 0.948 27 K CB -0.050 32.522 32.500 0.120 0.000 0.762 27 K HN -0.113 nan 8.250 nan 0.000 0.472 28 N N 1.123 119.845 118.700 0.037 0.000 2.459 28 N HA -0.033 4.707 4.740 0.000 0.000 0.181 28 N C -0.150 175.375 175.510 0.026 0.000 1.046 28 N CA 0.304 53.367 53.050 0.021 0.000 0.904 28 N CB -0.177 38.325 38.487 0.025 0.000 0.964 28 N HN 0.237 nan 8.380 nan 0.000 0.444 29 N N 1.152 119.877 118.700 0.042 0.000 2.374 29 N HA -0.020 4.720 4.740 0.000 0.000 0.241 29 N C -1.527 174.006 175.510 0.038 0.000 1.262 29 N CA -0.703 52.375 53.050 0.046 0.000 0.880 29 N CB 0.445 38.968 38.487 0.060 0.000 1.105 29 N HN 0.136 nan 8.380 nan 0.000 0.438 30 P HA -0.073 nan 4.420 nan 0.000 0.220 30 P C 0.865 178.185 177.300 0.033 0.000 1.148 30 P CA 1.161 64.278 63.100 0.029 0.000 0.803 30 P CB 0.132 31.852 31.700 0.034 0.000 0.782 31 G N -0.982 107.847 108.800 0.048 0.000 2.985 31 G HA2 0.252 4.212 3.960 0.000 0.000 0.209 31 G HA3 0.252 4.212 3.960 0.000 0.000 0.209 31 G C 1.144 176.094 174.900 0.084 0.000 1.165 31 G CA 0.378 45.513 45.100 0.058 0.000 0.776 31 G HN 0.427 nan 8.290 nan 0.000 0.541 32 G N -0.600 108.251 108.800 0.085 0.000 2.148 32 G HA2 -0.081 3.879 3.960 0.000 0.000 0.254 32 G HA3 -0.081 3.879 3.960 0.000 0.000 0.254 32 G C 0.368 175.382 174.900 0.190 0.000 0.981 32 G CA 1.017 46.209 45.100 0.153 0.000 0.670 32 G HN 1.785 nan 8.290 nan 0.000 0.528 33 S N -2.855 112.917 115.700 0.121 0.000 2.625 33 S HA 0.615 5.085 4.470 0.000 0.000 0.271 33 S C 0.733 175.388 174.600 0.092 0.000 1.161 33 S CA 0.464 58.729 58.200 0.108 0.000 0.820 33 S CB 1.463 64.719 63.200 0.093 0.000 1.137 33 S HN 1.365 nan 8.310 nan 0.000 0.470 34 V N 1.692 121.662 119.914 0.094 0.000 2.688 34 V HA -0.080 4.040 4.120 0.000 0.000 0.256 34 V C 1.879 178.038 176.094 0.109 0.000 1.084 34 V CA 1.865 64.232 62.300 0.112 0.000 1.103 34 V CB -0.856 31.039 31.823 0.120 0.000 0.688 34 V HN 0.816 nan 8.190 nan 0.000 0.480 35 K N -0.034 120.416 120.400 0.083 0.000 2.365 35 K HA -0.091 4.229 4.320 0.000 0.000 0.199 35 K C 1.615 178.246 176.600 0.053 0.000 1.045 35 K CA 1.068 57.394 56.287 0.064 0.000 0.962 35 K CB -0.575 31.952 32.500 0.045 0.000 0.759 35 K HN 0.522 nan 8.250 nan 0.000 0.469 36 D N 0.888 121.324 120.400 0.060 0.000 2.158 36 D HA -0.148 4.492 4.640 0.000 0.000 0.197 36 D C 1.967 178.303 176.300 0.060 0.000 0.995 36 D CA 1.076 55.114 54.000 0.063 0.000 0.846 36 D CB 0.044 40.884 40.800 0.067 0.000 0.941 36 D HN 0.222 nan 8.370 nan 0.000 0.456 37 R N 0.335 120.842 120.500 0.013 0.000 2.061 37 R HA -0.050 4.290 4.340 0.000 0.000 0.230 37 R C -0.498 175.744 176.300 -0.098 0.000 1.140 37 R CA 1.415 57.469 56.100 -0.076 0.000 0.940 37 R CB -1.473 28.669 30.300 -0.263 0.000 0.839 37 R HN 0.311 nan 8.270 nan 0.000 0.429 38 P HA -0.123 nan 4.420 nan 0.000 0.217 38 P C 1.000 178.355 177.300 0.092 0.000 1.150 38 P CA 1.777 64.850 63.100 -0.045 0.000 0.832 38 P CB 0.033 31.716 31.700 -0.028 0.000 0.787 39 A N 0.280 123.146 122.820 0.076 0.000 1.883 39 A HA -0.190 4.130 4.320 0.000 0.000 0.217 39 A C 2.292 179.958 177.584 0.136 0.000 1.186 39 A CA 1.747 53.839 52.037 0.091 0.000 0.624 39 A CB -1.722 17.320 19.000 0.071 0.000 0.822 39 A HN 0.178 nan 8.150 nan 0.000 0.444 40 L N -1.569 119.758 121.223 0.173 0.000 1.989 40 L HA -0.125 4.215 4.340 0.000 0.000 0.211 40 L C 2.239 179.259 176.870 0.249 0.000 1.071 40 L CA 2.088 57.051 54.840 0.205 0.000 0.749 40 L CB -0.800 41.405 42.059 0.245 0.000 0.890 40 L HN 0.335 nan 8.230 nan 0.000 0.431 41 F N -0.566 119.440 119.950 0.093 0.000 2.095 41 F HA -0.238 4.289 4.527 -0.000 0.000 0.298 41 F C 2.480 178.352 175.800 0.120 0.000 1.104 41 F CA 1.858 59.965 58.000 0.179 0.000 1.232 41 F CB -0.663 38.498 39.000 0.267 0.000 0.987 41 F HN 0.080 nan 8.300 nan 0.000 0.475 42 M N -0.800 118.967 119.600 0.279 0.000 2.117 42 M HA -0.221 4.259 4.480 0.000 0.000 0.262 42 M C 2.270 178.581 176.300 0.018 0.000 1.065 42 M CA 1.693 57.070 55.300 0.129 0.000 1.114 42 M CB -0.617 32.059 32.600 0.128 0.000 1.361 42 M HN 0.117 nan 8.290 nan 0.000 0.408 43 I N 0.171 120.766 120.570 0.041 0.000 2.252 43 I HA -0.274 3.896 4.170 0.000 0.000 0.245 43 I C 2.253 178.345 176.117 -0.042 0.000 1.102 43 I CA 1.087 62.387 61.300 -0.001 0.000 1.385 43 I CB -0.298 37.732 38.000 0.051 0.000 1.064 43 I HN 0.271 nan 8.210 nan 0.000 0.414 44 L N 0.327 121.526 121.223 -0.039 0.000 2.046 44 L HA -0.259 4.081 4.340 0.000 0.000 0.208 44 L C 2.253 179.023 176.870 -0.167 0.000 1.077 44 L CA 1.744 56.534 54.840 -0.084 0.000 0.747 44 L CB -0.755 41.236 42.059 -0.114 0.000 0.896 44 L HN 0.313 nan 8.230 nan 0.000 0.432 45 D N 0.187 120.410 120.400 -0.296 0.000 2.104 45 D HA -0.211 4.429 4.640 0.000 0.000 0.194 45 D C 2.142 178.286 176.300 -0.260 0.000 0.994 45 D CA 1.539 55.270 54.000 -0.448 0.000 0.830 45 D CB 0.127 40.316 40.800 -1.020 0.000 0.959 45 D HN 0.252 nan 8.370 nan 0.000 0.452 46 A N 0.110 122.811 122.820 -0.198 0.000 1.933 46 A HA -0.168 4.152 4.320 0.000 0.000 0.218 46 A C 2.118 179.588 177.584 -0.189 0.000 1.175 46 A CA 1.599 53.519 52.037 -0.195 0.000 0.628 46 A CB -0.633 18.275 19.000 -0.153 0.000 0.814 46 A HN 0.351 nan 8.150 nan 0.000 0.444 47 E N -0.336 119.779 120.200 -0.141 0.000 2.031 47 E HA -0.228 4.122 4.350 0.000 0.000 0.193 47 E C 2.102 178.657 176.600 -0.075 0.000 0.994 47 E CA 1.409 57.758 56.400 -0.084 0.000 0.800 47 E CB -0.189 29.505 29.700 -0.010 0.000 0.752 47 E HN 0.670 nan 8.360 nan 0.000 0.447 48 K N 1.144 121.493 120.400 -0.086 0.000 2.074 48 K HA -0.192 4.128 4.320 0.000 0.000 0.209 48 K C 1.774 178.331 176.600 -0.072 0.000 1.048 48 K CA 1.420 57.663 56.287 -0.074 0.000 0.926 48 K CB 0.015 32.462 32.500 -0.088 0.000 0.713 48 K HN -0.027 nan 8.250 nan 0.000 0.444 49 R N -0.559 119.882 120.500 -0.099 0.000 2.320 49 R HA 0.054 4.394 4.340 0.000 0.000 0.211 49 R C 0.571 176.809 176.300 -0.104 0.000 0.931 49 R CA 0.522 56.567 56.100 -0.092 0.000 1.071 49 R CB 0.298 30.536 30.300 -0.102 0.000 1.025 49 R HN 0.518 nan 8.270 nan 0.000 0.495 50 G N 1.670 110.409 108.800 -0.103 0.000 2.273 50 G HA2 -0.252 3.708 3.960 0.000 0.000 0.280 50 G HA3 -0.252 3.708 3.960 0.000 0.000 0.280 50 G C 0.452 175.272 174.900 -0.134 0.000 1.047 50 G CA 0.035 45.079 45.100 -0.092 0.000 0.869 50 G HN 0.342 nan 8.290 nan 0.000 0.502 51 L N -1.283 119.804 121.223 -0.227 0.000 2.607 51 L HA 0.342 4.682 4.340 0.000 0.000 0.228 51 L C 1.964 178.656 176.870 -0.296 0.000 1.123 51 L CA 0.140 54.761 54.840 -0.364 0.000 0.890 51 L CB 0.122 41.725 42.059 -0.759 0.000 1.103 51 L HN 0.313 nan 8.230 nan 0.000 0.468 52 L N -0.366 120.743 121.223 -0.190 0.000 2.910 52 L HA 0.129 4.469 4.340 0.000 0.000 0.252 52 L C 1.860 178.711 176.870 -0.032 0.000 1.195 52 L CA -0.173 54.583 54.840 -0.141 0.000 1.003 52 L CB 0.151 42.029 42.059 -0.302 0.000 1.328 52 L HN 0.029 nan 8.230 nan 0.000 0.540 53 K N 1.654 122.042 120.400 -0.021 0.000 2.113 53 K HA -0.173 4.147 4.320 0.000 0.000 0.208 53 K C 0.962 177.579 176.600 0.029 0.000 1.047 53 K CA 1.806 58.100 56.287 0.012 0.000 0.928 53 K CB -0.087 32.413 32.500 0.001 0.000 0.716 53 K HN 0.267 nan 8.250 nan 0.000 0.446 54 N N -0.095 118.621 118.700 0.026 0.000 2.279 54 N HA 0.244 4.984 4.740 0.000 0.000 0.226 54 N C -0.318 175.220 175.510 0.048 0.000 1.126 54 N CA 0.313 53.385 53.050 0.037 0.000 0.846 54 N CB 1.178 39.685 38.487 0.033 0.000 1.050 54 N HN 0.436 nan 8.380 nan 0.000 0.502 55 G N 0.703 109.535 108.800 0.054 0.000 2.642 55 G HA2 -0.262 3.698 3.960 0.000 0.000 0.231 55 G HA3 -0.262 3.698 3.960 0.000 0.000 0.231 55 G C -0.611 174.317 174.900 0.048 0.000 1.338 55 G CA -0.609 44.527 45.100 0.060 0.000 0.883 55 G HN 0.136 nan 8.290 nan 0.000 0.570 56 I N -0.528 120.070 120.570 0.048 0.000 2.569 56 I HA 0.641 4.811 4.170 0.000 0.000 0.296 56 I C -0.100 176.034 176.117 0.029 0.000 1.028 56 I CA -1.088 60.236 61.300 0.040 0.000 1.082 56 I CB 2.031 40.048 38.000 0.030 0.000 1.264 56 I HN 0.578 nan 8.210 nan 0.000 0.429 57 V N 5.026 124.944 119.914 0.007 0.000 2.638 57 V HA 0.634 4.754 4.120 0.000 0.000 0.306 57 V C -1.382 174.702 176.094 -0.016 0.000 1.052 57 V CA -0.081 62.220 62.300 0.001 0.000 0.885 57 V CB 2.030 33.855 31.823 0.003 0.000 0.999 57 V HN 0.844 nan 8.190 nan 0.000 0.424 58 E N 7.704 127.906 120.200 0.002 0.000 2.321 58 E HA 0.671 5.021 4.350 0.000 0.000 0.278 58 E C -3.052 173.565 176.600 0.029 0.000 0.902 58 E CA -1.896 54.509 56.400 0.007 0.000 0.758 58 E CB 3.220 32.923 29.700 0.005 0.000 1.213 58 E HN 0.495 nan 8.360 nan 0.000 0.426 59 P HA 0.261 nan 4.420 nan 0.000 0.293 59 P C -0.943 176.417 177.300 0.101 0.000 1.300 59 P CA -0.370 62.773 63.100 0.072 0.000 0.792 59 P CB 1.435 33.185 31.700 0.083 0.000 0.925 60 T N -0.611 113.995 114.554 0.087 0.000 2.843 60 T HA 0.364 4.714 4.350 0.000 0.000 0.302 60 T C 1.145 175.899 174.700 0.091 0.000 1.232 60 T CA -0.074 62.082 62.100 0.093 0.000 1.009 60 T CB 0.917 69.814 68.868 0.049 0.000 1.254 60 T HN 0.205 nan 8.240 nan 0.000 0.504 61 S N 0.975 116.735 115.700 0.100 0.000 2.414 61 S HA 0.398 4.868 4.470 0.000 0.000 0.227 61 S C 1.538 176.170 174.600 0.054 0.000 1.022 61 S CA 1.490 59.741 58.200 0.084 0.000 0.958 61 S CB -0.354 62.907 63.200 0.101 0.000 0.797 61 S HN 1.710 nan 8.310 nan 0.000 0.493 62 G N 1.245 110.072 108.800 0.043 0.000 4.366 62 G HA2 -0.099 3.861 3.960 0.000 0.000 0.194 62 G HA3 -0.099 3.861 3.960 0.000 0.000 0.194 62 G C 0.792 175.702 174.900 0.017 0.000 1.275 62 G CA 0.195 45.308 45.100 0.022 0.000 0.847 62 G HN 0.287 nan 8.290 nan 0.000 0.299 63 N N 0.388 119.103 118.700 0.025 0.000 2.166 63 N HA -0.041 4.699 4.740 0.000 0.000 0.186 63 N C 2.098 177.624 175.510 0.026 0.000 1.019 63 N CA 1.618 54.684 53.050 0.027 0.000 0.856 63 N CB -0.276 38.237 38.487 0.042 0.000 0.993 63 N HN 0.382 nan 8.380 nan 0.000 0.426 64 M N 0.881 120.490 119.600 0.016 0.000 2.159 64 M HA 0.005 4.485 4.480 0.000 0.000 0.263 64 M C 1.859 178.169 176.300 0.018 0.000 1.063 64 M CA 1.293 56.597 55.300 0.008 0.000 1.110 64 M CB -0.871 31.713 32.600 -0.027 0.000 1.374 64 M HN 0.126 nan 8.290 nan 0.000 0.411 65 G N -0.103 108.710 108.800 0.020 0.000 2.418 65 G HA2 -0.180 3.780 3.960 0.000 0.000 0.217 65 G HA3 -0.180 3.780 3.960 0.000 0.000 0.217 65 G C 1.554 176.470 174.900 0.027 0.000 1.158 65 G CA 1.210 46.325 45.100 0.024 0.000 0.771 65 G HN 0.537 nan 8.290 nan 0.000 0.545 66 I N 1.364 121.949 120.570 0.025 0.000 2.179 66 I HA -0.171 3.999 4.170 0.000 0.000 0.242 66 I C 3.316 179.456 176.117 0.039 0.000 1.088 66 I CA 1.008 62.325 61.300 0.029 0.000 1.357 66 I CB -0.265 37.751 38.000 0.026 0.000 1.051 66 I HN 0.242 nan 8.210 nan 0.000 0.409 67 A N 1.091 123.936 122.820 0.042 0.000 1.883 67 A HA -0.194 4.126 4.320 0.000 0.000 0.217 67 A C 2.311 179.928 177.584 0.055 0.000 1.186 67 A CA 1.677 53.744 52.037 0.051 0.000 0.624 67 A CB -0.888 18.142 19.000 0.051 0.000 0.822 67 A HN 0.388 nan 8.150 nan 0.000 0.444 68 I N -0.375 120.224 120.570 0.050 0.000 2.202 68 I HA -0.262 3.908 4.170 0.000 0.000 0.242 68 I C 2.994 179.147 176.117 0.061 0.000 1.091 68 I CA 0.994 62.328 61.300 0.056 0.000 1.368 68 I CB -0.393 37.634 38.000 0.044 0.000 1.058 68 I HN 0.364 nan 8.210 nan 0.000 0.410 69 A N 0.669 123.519 122.820 0.049 0.000 1.908 69 A HA -0.288 4.032 4.320 0.000 0.000 0.218 69 A C 2.424 180.037 177.584 0.048 0.000 1.181 69 A CA 2.102 54.167 52.037 0.047 0.000 0.627 69 A CB -0.694 18.327 19.000 0.035 0.000 0.818 69 A HN 0.489 nan 8.150 nan 0.000 0.445 70 M N -0.523 119.105 119.600 0.047 0.000 2.067 70 M HA -0.117 4.363 4.480 0.000 0.000 0.260 70 M C 1.972 178.302 176.300 0.050 0.000 1.069 70 M CA 2.046 57.372 55.300 0.044 0.000 1.117 70 M CB -0.314 32.312 32.600 0.044 0.000 1.334 70 M HN 0.398 nan 8.290 nan 0.000 0.407 71 I N 0.147 120.757 120.570 0.066 0.000 2.315 71 I HA -0.165 4.005 4.170 0.000 0.000 0.248 71 I C 2.573 178.745 176.117 0.092 0.000 1.117 71 I CA 1.272 62.620 61.300 0.080 0.000 1.404 71 I CB -0.995 37.064 38.000 0.098 0.000 1.071 71 I HN 0.501 nan 8.210 nan 0.000 0.419 72 G N 0.574 109.441 108.800 0.111 0.000 2.418 72 G HA2 -0.242 3.718 3.960 0.000 0.000 0.217 72 G HA3 -0.242 3.718 3.960 0.000 0.000 0.217 72 G C 1.874 176.800 174.900 0.043 0.000 1.158 72 G CA 0.847 46.026 45.100 0.132 0.000 0.771 72 G HN 0.484 nan 8.290 nan 0.000 0.545 73 A N 0.869 123.710 122.820 0.034 0.000 1.858 73 A HA -0.051 4.269 4.320 0.000 0.000 0.216 73 A C 2.239 179.816 177.584 -0.011 0.000 1.190 73 A CA 2.464 54.508 52.037 0.011 0.000 0.617 73 A CB -0.430 18.581 19.000 0.017 0.000 0.827 73 A HN 0.346 nan 8.150 nan 0.000 0.443 74 K N 0.080 120.479 120.400 -0.003 0.000 2.025 74 K HA -0.045 4.275 4.320 0.000 0.000 0.207 74 K C 1.898 178.466 176.600 -0.054 0.000 1.049 74 K CA 1.654 57.932 56.287 -0.015 0.000 0.933 74 K CB -0.264 32.240 32.500 0.007 0.000 0.714 74 K HN 0.464 nan 8.250 nan 0.000 0.438 75 R N -1.180 119.271 120.500 -0.082 0.000 2.310 75 R HA 0.186 4.526 4.340 0.000 0.000 0.202 75 R C 0.344 176.407 176.300 -0.395 0.000 0.933 75 R CA 0.577 56.562 56.100 -0.191 0.000 1.054 75 R CB 0.324 30.541 30.300 -0.138 0.000 0.985 75 R HN 0.406 nan 8.270 nan 0.000 0.489 76 G N 1.855 110.479 108.800 -0.294 0.000 2.204 76 G HA2 -0.204 3.756 3.960 0.000 0.000 0.244 76 G HA3 -0.204 3.756 3.960 0.000 0.000 0.244 76 G C -0.641 174.083 174.900 -0.295 0.000 1.062 76 G CA -0.414 44.538 45.100 -0.248 0.000 0.798 76 G HN 0.349 nan 8.290 nan 0.000 0.496 77 H N -0.463 118.614 119.070 0.011 0.000 2.466 77 H HA 0.430 4.986 4.556 0.000 0.000 0.338 77 H C 0.752 176.091 175.328 0.018 0.000 1.091 77 H CA -0.795 55.262 56.048 0.015 0.000 1.207 77 H CB 1.354 31.129 29.762 0.021 0.000 1.466 77 H HN 0.440 nan 8.280 nan 0.000 0.493 78 R N 2.237 122.821 120.500 0.141 0.000 2.522 78 R HA 0.199 4.540 4.340 0.000 0.000 0.284 78 R C -1.056 175.297 176.300 0.089 0.000 1.032 78 R CA -0.069 56.083 56.100 0.087 0.000 1.049 78 R CB 0.214 30.553 30.300 0.065 0.000 0.956 78 R HN 0.291 nan 8.270 nan 0.000 0.422 79 V N 7.360 127.314 119.914 0.067 0.000 2.443 79 V HA 0.367 4.487 4.120 0.000 0.000 0.293 79 V C -0.164 175.954 176.094 0.040 0.000 1.021 79 V CA -0.625 61.709 62.300 0.057 0.000 0.848 79 V CB 1.594 33.452 31.823 0.059 0.000 0.998 79 V HN 0.663 nan 8.190 nan 0.000 0.424 80 I N 6.045 126.636 120.570 0.034 0.000 2.404 80 I HA 0.562 4.732 4.170 0.000 0.000 0.293 80 I C -0.611 175.520 176.117 0.024 0.000 0.992 80 I CA -0.422 60.894 61.300 0.027 0.000 1.149 80 I CB 1.710 39.724 38.000 0.024 0.000 1.315 80 I HN 0.338 nan 8.210 nan 0.000 0.446 81 L N 4.901 126.138 121.223 0.023 0.000 2.370 81 L HA 0.672 5.012 4.340 0.000 0.000 0.266 81 L C -0.241 176.643 176.870 0.023 0.000 1.002 81 L CA -0.654 54.201 54.840 0.024 0.000 0.818 81 L CB 2.475 44.549 42.059 0.025 0.000 1.325 81 L HN 0.595 nan 8.230 nan 0.000 0.418 82 T N -0.008 114.563 114.554 0.028 0.000 2.841 82 T HA 0.771 5.121 4.350 0.000 0.000 0.283 82 T C -0.645 174.077 174.700 0.037 0.000 1.000 82 T CA -0.661 61.456 62.100 0.029 0.000 0.977 82 T CB 2.120 71.004 68.868 0.027 0.000 0.979 82 T HN 0.629 nan 8.240 nan 0.000 0.446 83 M N 2.565 122.185 119.600 0.033 0.000 2.470 83 M HA 0.528 5.008 4.480 0.000 0.000 0.285 83 M C -2.850 173.470 176.300 0.034 0.000 1.213 83 M CA -1.769 53.554 55.300 0.038 0.000 0.901 83 M CB 2.218 34.836 32.600 0.031 0.000 1.718 83 M HN 0.487 nan 8.290 nan 0.000 0.469 84 P HA 0.241 nan 4.420 nan 0.000 0.275 84 P C -0.597 176.715 177.300 0.021 0.000 1.227 84 P CA -0.082 63.036 63.100 0.029 0.000 0.781 84 P CB 0.665 32.385 31.700 0.034 0.000 0.906 85 E N 0.179 120.389 120.200 0.016 0.000 2.268 85 E HA -0.118 4.233 4.350 0.000 0.000 0.195 85 E C 1.163 177.770 176.600 0.012 0.000 0.995 85 E CA 1.189 57.597 56.400 0.012 0.000 0.836 85 E CB -0.155 29.551 29.700 0.010 0.000 0.763 85 E HN 0.612 nan 8.360 nan 0.000 0.491 86 T N -1.193 113.367 114.554 0.011 0.000 3.160 86 T HA 0.044 4.394 4.350 0.000 0.000 0.257 86 T C 0.763 175.474 174.700 0.019 0.000 1.147 86 T CA 0.125 62.230 62.100 0.009 0.000 1.064 86 T CB 0.054 68.919 68.868 -0.005 0.000 0.949 86 T HN -0.121 nan 8.240 nan 0.000 0.526 87 M N 1.878 121.491 119.600 0.022 0.000 2.342 87 M HA 0.417 4.897 4.480 0.000 0.000 0.332 87 M C 0.459 176.771 176.300 0.019 0.000 1.166 87 M CA -0.811 54.508 55.300 0.031 0.000 1.086 87 M CB 1.036 33.654 32.600 0.029 0.000 1.541 87 M HN -0.004 nan 8.290 nan 0.000 0.462 88 S N 1.346 117.055 115.700 0.016 0.000 2.593 88 S HA 0.042 4.512 4.470 0.000 0.000 0.300 88 S C 1.681 176.255 174.600 -0.044 0.000 1.267 88 S CA -0.331 57.854 58.200 -0.024 0.000 1.065 88 S CB 0.222 63.344 63.200 -0.129 0.000 0.807 88 S HN 0.614 nan 8.310 nan 0.000 0.499 89 V N 2.281 122.178 119.914 -0.027 0.000 2.490 89 V HA -0.189 3.931 4.120 0.000 0.000 0.250 89 V C 1.708 177.777 176.094 -0.042 0.000 1.061 89 V CA 1.795 64.080 62.300 -0.025 0.000 1.064 89 V CB -0.952 30.864 31.823 -0.011 0.000 0.670 89 V HN 0.853 nan 8.190 nan 0.000 0.461 90 E N 0.642 120.801 120.200 -0.069 0.000 2.233 90 E HA -0.250 4.100 4.350 0.000 0.000 0.199 90 E C 2.346 178.898 176.600 -0.080 0.000 1.004 90 E CA 1.825 58.176 56.400 -0.082 0.000 0.819 90 E CB -0.300 29.322 29.700 -0.130 0.000 0.738 90 E HN 0.664 nan 8.360 nan 0.000 0.478 91 R N 0.402 120.848 120.500 -0.090 0.000 2.081 91 R HA -0.091 4.249 4.340 0.000 0.000 0.235 91 R C 2.335 178.617 176.300 -0.030 0.000 1.131 91 R CA 1.388 57.449 56.100 -0.064 0.000 0.960 91 R CB -0.216 30.048 30.300 -0.060 0.000 0.856 91 R HN 0.134 nan 8.270 nan 0.000 0.436 92 R N 0.596 121.082 120.500 -0.022 0.000 2.096 92 R HA -0.124 4.216 4.340 0.000 0.000 0.235 92 R C 2.207 178.503 176.300 -0.006 0.000 1.127 92 R CA 1.338 57.433 56.100 -0.009 0.000 0.968 92 R CB -0.230 30.067 30.300 -0.006 0.000 0.861 92 R HN 0.004 nan 8.270 nan 0.000 0.440 93 K N 1.180 121.574 120.400 -0.010 0.000 2.025 93 K HA -0.072 4.248 4.320 0.000 0.000 0.207 93 K C 1.914 178.512 176.600 -0.002 0.000 1.049 93 K CA 1.215 57.499 56.287 -0.006 0.000 0.933 93 K CB -0.276 32.220 32.500 -0.008 0.000 0.714 93 K HN -0.047 nan 8.250 nan 0.000 0.438 94 V N 1.463 121.374 119.914 -0.006 0.000 2.287 94 V HA -0.262 3.858 4.120 0.000 0.000 0.248 94 V C 2.335 178.433 176.094 0.006 0.000 1.053 94 V CA 1.966 64.267 62.300 0.001 0.000 1.027 94 V CB -0.517 31.305 31.823 -0.001 0.000 0.646 94 V HN 0.293 nan 8.190 nan 0.000 0.447 95 L N -0.312 120.913 121.223 0.004 0.000 2.042 95 L HA -0.210 4.130 4.340 0.000 0.000 0.210 95 L C 2.774 179.651 176.870 0.012 0.000 1.076 95 L CA 1.726 56.572 54.840 0.010 0.000 0.749 95 L CB -0.751 41.314 42.059 0.010 0.000 0.893 95 L HN 0.202 nan 8.230 nan 0.000 0.432 96 K N -0.647 119.758 120.400 0.009 0.000 2.103 96 K HA -0.016 4.304 4.320 0.000 0.000 0.204 96 K C 2.026 178.632 176.600 0.009 0.000 1.052 96 K CA 1.101 57.394 56.287 0.009 0.000 0.945 96 K CB -0.372 32.132 32.500 0.007 0.000 0.722 96 K HN 0.337 nan 8.250 nan 0.000 0.443 97 M N 0.098 119.703 119.600 0.009 0.000 2.149 97 M HA -0.080 4.400 4.480 0.000 0.000 0.261 97 M C 1.840 178.146 176.300 0.011 0.000 1.064 97 M CA 1.673 56.978 55.300 0.009 0.000 1.102 97 M CB -0.377 32.228 32.600 0.009 0.000 1.369 97 M HN 0.148 nan 8.290 nan 0.000 0.408 98 L N -0.889 120.342 121.223 0.014 0.000 2.591 98 L HA 0.154 4.494 4.340 0.000 0.000 0.228 98 L C 1.236 178.117 176.870 0.018 0.000 1.133 98 L CA 0.173 55.023 54.840 0.017 0.000 0.880 98 L CB -0.302 41.770 42.059 0.022 0.000 1.033 98 L HN 0.603 nan 8.230 nan 0.000 0.450 99 G N 0.254 109.063 108.800 0.016 0.000 2.136 99 G HA2 -0.255 3.705 3.960 0.000 0.000 0.242 99 G HA3 -0.255 3.705 3.960 0.000 0.000 0.242 99 G C 0.350 175.262 174.900 0.020 0.000 0.989 99 G CA 0.023 45.132 45.100 0.016 0.000 0.682 99 G HN 0.480 nan 8.290 nan 0.000 0.522 100 A N -0.195 122.639 122.820 0.022 0.000 2.388 100 A HA 0.622 4.942 4.320 0.000 0.000 0.257 100 A C 0.425 178.021 177.584 0.021 0.000 1.095 100 A CA 0.059 52.111 52.037 0.025 0.000 0.791 100 A CB 0.376 19.391 19.000 0.025 0.000 1.029 100 A HN 0.488 nan 8.150 nan 0.000 0.489 101 E N 1.454 121.667 120.200 0.022 0.000 2.167 101 E HA 0.403 4.753 4.350 0.000 0.000 0.284 101 E C -1.015 175.596 176.600 0.018 0.000 1.016 101 E CA -0.116 56.295 56.400 0.019 0.000 0.817 101 E CB 1.011 30.723 29.700 0.020 0.000 1.080 101 E HN 0.536 nan 8.360 nan 0.000 0.397 102 L N 3.513 124.745 121.223 0.016 0.000 2.309 102 L HA 0.565 4.905 4.340 0.000 0.000 0.282 102 L C -0.167 176.711 176.870 0.014 0.000 1.036 102 L CA -0.754 54.095 54.840 0.015 0.000 0.806 102 L CB 1.026 43.093 42.059 0.013 0.000 1.220 102 L HN 0.295 nan 8.230 nan 0.000 0.429 119 L N 0.839 122.059 121.223 -0.005 0.000 2.013 119 L HA -0.197 4.143 4.340 0.000 0.000 0.212 119 L C 2.522 179.391 176.870 -0.002 0.000 1.073 119 L CA 2.289 57.125 54.840 -0.007 0.000 0.753 119 L CB -0.290 41.763 42.059 -0.009 0.000 0.890 119 L HN 0.724 nan 8.230 nan 0.000 0.432 120 E N 0.577 120.777 120.200 -0.000 0.000 2.051 120 E HA -0.236 4.114 4.350 0.000 0.000 0.192 120 E C 2.323 178.926 176.600 0.005 0.000 0.991 120 E CA 1.395 57.797 56.400 0.002 0.000 0.799 120 E CB -0.069 29.633 29.700 0.002 0.000 0.748 120 E HN 0.455 nan 8.360 nan 0.000 0.449 121 I N 0.582 121.155 120.570 0.006 0.000 2.127 121 I HA -0.308 3.862 4.170 0.000 0.000 0.241 121 I C 2.790 178.914 176.117 0.011 0.000 1.075 121 I CA 1.333 62.638 61.300 0.009 0.000 1.334 121 I CB -0.445 37.561 38.000 0.010 0.000 1.040 121 I HN 0.127 nan 8.210 nan 0.000 0.405 122 S N 0.472 116.176 115.700 0.007 0.000 2.370 122 S HA -0.217 4.253 4.470 0.000 0.000 0.226 122 S C 2.213 176.823 174.600 0.016 0.000 1.033 122 S CA 1.507 59.713 58.200 0.010 0.000 1.011 122 S CB -0.200 62.998 63.200 -0.003 0.000 0.852 122 S HN 0.294 nan 8.310 nan 0.000 0.457 123 R N 0.387 120.893 120.500 0.011 0.000 2.073 123 R HA -0.056 4.284 4.340 0.000 0.000 0.234 123 R C 2.815 179.123 176.300 0.013 0.000 1.134 123 R CA 1.760 57.867 56.100 0.012 0.000 0.952 123 R CB -0.858 29.446 30.300 0.008 0.000 0.850 123 R HN 0.670 nan 8.270 nan 0.000 0.433 124 E N 0.550 120.757 120.200 0.011 0.000 2.047 124 E HA -0.162 4.188 4.350 0.000 0.000 0.191 124 E C 1.862 178.470 176.600 0.014 0.000 0.987 124 E CA 1.793 58.200 56.400 0.011 0.000 0.799 124 E CB -0.971 28.735 29.700 0.010 0.000 0.752 124 E HN 0.625 nan 8.360 nan 0.000 0.449 125 T N -4.974 109.590 114.554 0.017 0.000 3.051 125 T HA 0.402 4.752 4.350 0.000 0.000 0.255 125 T C 2.011 176.725 174.700 0.024 0.000 1.085 125 T CA 1.244 63.356 62.100 0.020 0.000 1.109 125 T CB 0.505 69.386 68.868 0.021 0.000 0.921 125 T HN 1.513 nan 8.240 nan 0.000 0.488 126 G N 1.647 110.464 108.800 0.027 0.000 2.179 126 G HA2 -0.072 3.888 3.960 0.000 0.000 0.260 126 G HA3 -0.072 3.888 3.960 0.000 0.000 0.260 126 G C 0.371 175.302 174.900 0.051 0.000 0.977 126 G CA 0.024 45.145 45.100 0.036 0.000 0.641 126 G HN 1.221 nan 8.290 nan 0.000 0.533 127 A N -0.061 122.787 122.820 0.046 0.000 2.531 127 A HA 0.506 4.826 4.320 0.000 0.000 0.236 127 A C 0.270 177.904 177.584 0.082 0.000 1.062 127 A CA 0.862 52.934 52.037 0.058 0.000 0.760 127 A CB 0.157 19.180 19.000 0.038 0.000 0.995 127 A HN 1.313 nan 8.150 nan 0.000 0.501 128 H N 1.627 120.688 119.070 -0.015 0.000 2.489 128 H HA 0.524 5.080 4.556 0.000 0.000 0.322 128 H C -0.222 175.099 175.328 -0.012 0.000 1.091 128 H CA -0.480 55.557 56.048 -0.018 0.000 1.291 128 H CB 0.789 30.527 29.762 -0.039 0.000 1.436 128 H HN 0.661 nan 8.280 nan 0.000 0.480 129 M N 6.660 125.909 119.600 -0.584 0.000 2.108 129 M HA 0.167 4.647 4.480 0.000 0.000 0.354 129 M C -0.115 175.835 176.300 -0.583 0.000 1.229 129 M CA -0.318 54.737 55.300 -0.409 0.000 1.081 129 M CB 0.563 33.037 32.600 -0.210 0.000 1.606 129 M HN 0.803 nan 8.290 nan 0.000 0.467 130 L N 3.032 124.094 121.223 -0.268 0.000 2.240 130 L HA -0.016 4.324 4.340 0.000 0.000 0.211 130 L C 0.859 177.699 176.870 -0.050 0.000 1.106 130 L CA 0.169 54.940 54.840 -0.115 0.000 0.793 130 L CB -0.357 41.695 42.059 -0.012 0.000 0.927 130 L HN 0.896 nan 8.230 nan 0.000 0.446 131 N N 1.242 119.917 118.700 -0.042 0.000 2.621 131 N HA -0.213 4.527 4.740 0.000 0.000 0.269 131 N C 1.082 176.618 175.510 0.042 0.000 1.154 131 N CA 0.830 53.896 53.050 0.027 0.000 0.696 131 N CB -0.269 38.235 38.487 0.028 0.000 0.878 131 N HN 0.608 nan 8.380 nan 0.000 0.550 132 Q N -0.584 119.202 119.800 -0.022 0.000 2.234 132 Q HA -0.130 4.210 4.340 0.000 0.000 0.206 132 Q C 1.072 176.947 176.000 -0.207 0.000 0.980 132 Q CA 1.599 57.307 55.803 -0.158 0.000 0.869 132 Q CB -0.302 28.250 28.738 -0.310 0.000 0.912 132 Q HN 0.562 nan 8.270 nan 0.000 0.436 133 F N 0.777 120.782 119.950 0.092 0.000 2.789 133 F HA 0.193 4.720 4.527 0.000 0.000 0.300 133 F C 1.361 177.215 175.800 0.089 0.000 1.132 133 F CA 0.507 58.582 58.000 0.125 0.000 1.404 133 F CB 0.425 39.572 39.000 0.245 0.000 1.114 133 F HN 0.110 nan 8.300 nan 0.000 0.584 134 E N -1.509 118.806 120.200 0.192 0.000 2.571 134 E HA 0.041 4.391 4.350 0.000 0.000 0.222 134 E C 0.223 176.866 176.600 0.072 0.000 0.904 134 E CA -0.157 56.317 56.400 0.123 0.000 1.157 134 E CB 0.271 30.036 29.700 0.107 0.000 1.158 134 E HN -0.016 nan 8.360 nan 0.000 0.540 135 N N 2.349 121.087 118.700 0.064 0.000 2.411 135 N HA 0.057 4.797 4.740 0.000 0.000 0.259 135 N C -1.953 173.568 175.510 0.019 0.000 1.103 135 N CA -1.743 51.352 53.050 0.074 0.000 0.954 135 N CB 1.300 39.844 38.487 0.096 0.000 1.085 135 N HN -0.163 nan 8.380 nan 0.000 0.485 136 P HA -0.092 nan 4.420 nan 0.000 0.221 136 P C 0.650 177.595 177.300 -0.590 0.000 1.145 136 P CA 1.159 64.050 63.100 -0.347 0.000 0.795 136 P CB -0.003 31.468 31.700 -0.382 0.000 0.775 137 Y N -0.441 119.763 120.300 -0.160 0.000 2.497 137 Y HA -0.151 4.399 4.550 0.000 0.000 0.292 137 Y C 2.445 178.359 175.900 0.022 0.000 1.137 137 Y CA 0.876 59.030 58.100 0.090 0.000 1.285 137 Y CB -0.741 37.879 38.460 0.267 0.000 0.991 137 Y HN 0.011 nan 8.280 nan 0.000 0.556 138 N N 0.461 119.182 118.700 0.034 0.000 2.039 138 N HA -0.162 4.578 4.740 0.000 0.000 0.193 138 N C 1.844 177.297 175.510 -0.095 0.000 1.044 138 N CA 1.799 54.835 53.050 -0.024 0.000 0.847 138 N CB -0.586 37.894 38.487 -0.012 0.000 1.030 138 N HN 0.154 nan 8.380 nan 0.000 0.422 139 V N 0.810 120.627 119.914 -0.163 0.000 2.287 139 V HA -0.243 3.877 4.120 0.000 0.000 0.248 139 V C 2.077 178.013 176.094 -0.263 0.000 1.053 139 V CA 1.609 63.799 62.300 -0.183 0.000 1.027 139 V CB -1.003 30.662 31.823 -0.263 0.000 0.646 139 V HN 0.271 nan 8.190 nan 0.000 0.447 140 Y N 1.517 121.597 120.300 -0.367 0.000 2.207 140 Y HA -0.243 4.307 4.550 0.000 0.000 0.287 140 Y C 2.944 178.406 175.900 -0.731 0.000 1.156 140 Y CA 1.175 58.905 58.100 -0.616 0.000 1.182 140 Y CB -1.462 36.751 38.460 -0.411 0.000 0.979 140 Y HN 0.486 nan 8.280 nan 0.000 0.521 141 S N -0.682 114.546 115.700 -0.786 0.000 2.383 141 S HA -0.227 4.243 4.470 0.000 0.000 0.229 141 S C 1.718 175.747 174.600 -0.952 0.000 1.030 141 S CA 1.708 58.927 58.200 -1.635 0.000 1.002 141 S CB -0.689 61.714 63.200 -1.329 0.000 0.829 141 S HN 0.546 nan 8.310 nan 0.000 0.467 142 H N 0.633 119.461 119.070 -0.403 0.000 2.482 142 H HA 0.180 4.736 4.556 0.000 0.000 0.286 142 H C 2.286 177.474 175.328 -0.232 0.000 1.017 142 H CA 1.226 57.121 56.048 -0.256 0.000 1.322 142 H CB -0.311 29.338 29.762 -0.188 0.000 1.426 142 H HN 0.608 nan 8.280 nan 0.000 0.546 143 Q N 0.064 119.725 119.800 -0.232 0.000 2.172 143 Q HA -0.086 4.254 4.340 0.000 0.000 0.200 143 Q C 0.789 176.722 176.000 -0.112 0.000 0.964 143 Q CA 1.074 56.718 55.803 -0.266 0.000 0.855 143 Q CB 0.231 28.677 28.738 -0.487 0.000 0.918 143 Q HN 0.222 nan 8.270 nan 0.000 0.444 144 F N -1.425 118.515 119.950 -0.015 0.000 2.717 144 F HA 0.150 4.677 4.527 0.000 0.000 0.297 144 F C 1.992 177.807 175.800 0.024 0.000 1.113 144 F CA 0.890 58.913 58.000 0.037 0.000 1.319 144 F CB -0.048 39.053 39.000 0.168 0.000 1.097 144 F HN 0.163 nan 8.300 nan 0.000 0.595 145 T N -4.472 110.132 114.554 0.085 0.000 3.330 145 T HA 0.030 4.380 4.350 0.000 0.000 0.240 145 T C 1.885 176.590 174.700 0.008 0.000 0.988 145 T CA 1.023 63.152 62.100 0.047 0.000 1.253 145 T CB -0.713 68.168 68.868 0.023 0.000 1.163 145 T HN -0.064 nan 8.240 nan 0.000 0.382 146 T N 1.837 116.383 114.554 -0.013 0.000 2.684 146 T HA 0.044 4.394 4.350 0.000 0.000 0.267 146 T C 2.173 176.850 174.700 -0.038 0.000 1.036 146 T CA 1.726 63.841 62.100 0.024 0.000 1.148 146 T CB -1.227 67.739 68.868 0.164 0.000 0.863 146 T HN 0.608 nan 8.240 nan 0.000 0.436 147 G N 2.404 111.167 108.800 -0.061 0.000 2.433 147 G HA2 -0.123 3.837 3.960 0.000 0.000 0.216 147 G HA3 -0.123 3.837 3.960 0.000 0.000 0.216 147 G C -0.659 174.191 174.900 -0.084 0.000 1.186 147 G CA 0.616 45.648 45.100 -0.114 0.000 0.779 147 G HN 0.399 nan 8.290 nan 0.000 0.543 148 P HA -0.080 nan 4.420 nan 0.000 0.216 148 P C 1.638 178.896 177.300 -0.070 0.000 1.153 148 P CA 1.491 64.573 63.100 -0.030 0.000 0.858 148 P CB -0.020 31.698 31.700 0.030 0.000 0.789 149 E N -0.753 119.418 120.200 -0.049 0.000 2.058 149 E HA -0.173 4.177 4.350 0.000 0.000 0.194 149 E C 2.042 178.584 176.600 -0.097 0.000 0.997 149 E CA 1.043 57.409 56.400 -0.057 0.000 0.801 149 E CB -0.616 29.073 29.700 -0.019 0.000 0.746 149 E HN 0.239 nan 8.360 nan 0.000 0.450 150 I N 0.626 121.136 120.570 -0.100 0.000 2.179 150 I HA -0.262 3.908 4.170 0.000 0.000 0.242 150 I C 2.461 178.475 176.117 -0.173 0.000 1.088 150 I CA 0.531 61.765 61.300 -0.110 0.000 1.357 150 I CB -0.141 37.784 38.000 -0.125 0.000 1.051 150 I HN 0.140 nan 8.210 nan 0.000 0.409 151 L N 1.265 122.363 121.223 -0.208 0.000 2.012 151 L HA -0.255 4.085 4.340 0.000 0.000 0.210 151 L C 2.435 178.921 176.870 -0.640 0.000 1.073 151 L CA 2.058 56.703 54.840 -0.326 0.000 0.748 151 L CB -0.595 41.280 42.059 -0.306 0.000 0.891 151 L HN 0.083 nan 8.230 nan 0.000 0.431 152 K N -0.906 119.145 120.400 -0.580 0.000 2.062 152 K HA -0.138 4.182 4.320 0.000 0.000 0.205 152 K C 2.084 178.432 176.600 -0.420 0.000 1.051 152 K CA 1.477 57.355 56.287 -0.683 0.000 0.941 152 K CB -0.209 32.086 32.500 -0.342 0.000 0.719 152 K HN 0.484 nan 8.250 nan 0.000 0.440 153 Q N -0.613 119.038 119.800 -0.248 0.000 2.181 153 Q HA -0.097 4.244 4.340 0.000 0.000 0.205 153 Q C 1.198 177.103 176.000 -0.158 0.000 0.980 153 Q CA 1.151 56.866 55.803 -0.146 0.000 0.862 153 Q CB -0.027 28.666 28.738 -0.074 0.000 0.905 153 Q HN 0.312 nan 8.270 nan 0.000 0.429 154 M N 0.625 120.090 119.600 -0.225 0.000 2.568 154 M HA -0.003 4.477 4.480 0.000 0.000 0.226 154 M C -0.529 175.645 176.300 -0.210 0.000 1.148 154 M CA 0.514 55.670 55.300 -0.240 0.000 1.007 154 M CB -0.202 32.253 32.600 -0.242 0.000 1.651 154 M HN 0.133 nan 8.290 nan 0.000 0.488 155 D N 0.303 120.556 120.400 -0.245 0.000 2.811 155 D HA -0.264 4.376 4.640 0.000 0.000 0.231 155 D C -0.490 175.822 176.300 0.020 0.000 1.157 155 D CA 0.675 54.600 54.000 -0.125 0.000 0.716 155 D CB -1.944 38.855 40.800 -0.001 0.000 1.077 155 D HN 0.544 nan 8.370 nan 0.000 0.428 156 Y N -2.390 117.859 120.300 -0.084 0.000 4.177 156 Y HA -0.309 4.241 4.550 0.000 0.000 0.227 156 Y C 0.707 176.768 175.900 0.268 0.000 1.154 156 Y CA 1.088 59.122 58.100 -0.110 0.000 1.887 156 Y CB -2.302 35.988 38.460 -0.284 0.000 1.594 156 Y HN 0.331 nan 8.280 nan 0.000 0.668 157 Q N 0.617 120.584 119.800 0.278 0.000 2.397 157 Q HA 0.720 5.061 4.340 0.000 0.000 0.260 157 Q C -0.713 175.267 176.000 -0.034 0.000 1.002 157 Q CA -0.348 55.577 55.803 0.204 0.000 0.716 157 Q CB 1.856 30.648 28.738 0.089 0.000 1.258 157 Q HN 0.369 nan 8.270 nan 0.000 0.477 158 I N 1.312 121.734 120.570 -0.247 0.000 2.571 158 I HA 0.213 4.383 4.170 0.000 0.000 0.289 158 I C 0.050 175.870 176.117 -0.494 0.000 1.115 158 I CA -0.488 60.582 61.300 -0.383 0.000 1.045 158 I CB 2.177 39.975 38.000 -0.336 0.000 1.238 158 I HN 0.507 nan 8.210 nan 0.000 0.424 159 D N 4.302 124.549 120.400 -0.255 0.000 2.240 159 D HA 0.212 4.852 4.640 0.000 0.000 0.206 159 D C 0.521 176.737 176.300 -0.139 0.000 0.963 159 D CA 0.746 54.632 54.000 -0.190 0.000 0.863 159 D CB 0.927 41.671 40.800 -0.094 0.000 0.973 159 D HN 0.558 nan 8.370 nan 0.000 0.501 160 A N 0.125 122.893 122.820 -0.086 0.000 2.574 160 A HA 0.521 4.841 4.320 0.000 0.000 0.297 160 A C -1.966 175.654 177.584 0.059 0.000 1.062 160 A CA -0.636 51.389 52.037 -0.020 0.000 0.686 160 A CB 1.551 20.538 19.000 -0.023 0.000 1.285 160 A HN 0.014 nan 8.150 nan 0.000 0.403 161 F N 2.167 122.084 119.950 -0.054 0.000 2.493 161 F HA 0.688 5.215 4.527 0.000 0.000 0.329 161 F C -1.143 174.640 175.800 -0.028 0.000 1.126 161 F CA -0.700 57.279 58.000 -0.034 0.000 0.937 161 F CB 1.938 40.923 39.000 -0.025 0.000 1.146 161 F HN 0.402 nan 8.300 nan 0.000 0.442 162 V N 5.208 124.629 119.914 -0.822 0.000 2.540 162 V HA 0.926 5.046 4.120 0.000 0.000 0.302 162 V C -0.705 174.918 176.094 -0.786 0.000 1.035 162 V CA -0.529 61.429 62.300 -0.570 0.000 0.873 162 V CB 1.228 32.872 31.823 -0.299 0.000 0.992 162 V HN 1.065 nan 8.190 nan 0.000 0.428 163 A N 3.158 125.677 122.820 -0.501 0.000 2.532 163 A HA 0.791 5.111 4.320 0.000 0.000 0.296 163 A C -0.060 177.417 177.584 -0.178 0.000 1.058 163 A CA -0.033 51.789 52.037 -0.358 0.000 0.729 163 A CB 1.339 20.133 19.000 -0.344 0.000 1.285 163 A HN 1.213 nan 8.150 nan 0.000 0.396 164 G N 0.102 108.820 108.800 -0.137 0.000 2.554 164 G HA2 0.489 4.449 3.960 0.000 0.000 0.238 164 G HA3 0.489 4.449 3.960 0.000 0.000 0.238 164 G C -0.348 174.507 174.900 -0.075 0.000 1.259 164 G CA -0.110 44.931 45.100 -0.098 0.000 0.843 164 G HN 1.129 nan 8.290 nan 0.000 0.582 165 V N 2.291 122.166 119.914 -0.065 0.000 2.347 165 V HA 0.531 4.651 4.120 0.000 0.000 0.280 165 V C 1.088 177.161 176.094 -0.034 0.000 1.021 165 V CA 0.432 62.703 62.300 -0.048 0.000 0.847 165 V CB 0.887 32.682 31.823 -0.047 0.000 0.990 165 V HN 0.965 nan 8.190 nan 0.000 0.444 166 G N 3.195 111.988 108.800 -0.011 0.000 2.651 166 G HA2 0.001 3.961 3.960 0.000 0.000 0.226 166 G HA3 0.001 3.961 3.960 0.000 0.000 0.226 166 G C 1.419 176.379 174.900 0.100 0.000 1.542 166 G CA 0.991 46.111 45.100 0.034 0.000 0.868 166 G HN 0.653 nan 8.290 nan 0.000 0.588 167 T N -2.246 112.311 114.554 0.006 0.000 3.043 167 T HA 0.334 4.684 4.350 0.000 0.000 0.263 167 T C 1.952 176.686 174.700 0.056 0.000 1.094 167 T CA 1.236 63.334 62.100 -0.003 0.000 1.127 167 T CB 0.051 68.769 68.868 -0.250 0.000 0.905 167 T HN 1.691 nan 8.240 nan 0.000 0.490 168 G N 0.255 109.057 108.800 0.003 0.000 2.176 168 G HA2 -0.190 3.770 3.960 0.000 0.000 0.253 168 G HA3 -0.190 3.770 3.960 0.000 0.000 0.253 168 G C 1.090 175.971 174.900 -0.032 0.000 0.979 168 G CA 0.121 45.216 45.100 -0.007 0.000 0.641 168 G HN 0.901 nan 8.290 nan 0.000 0.530 169 G N -0.069 108.706 108.800 -0.041 0.000 2.421 169 G HA2 -0.006 3.954 3.960 0.000 0.000 0.216 169 G HA3 -0.006 3.954 3.960 0.000 0.000 0.216 169 G C 1.677 176.476 174.900 -0.167 0.000 1.171 169 G CA 2.400 47.493 45.100 -0.012 0.000 0.775 169 G HN 0.631 nan 8.290 nan 0.000 0.543 170 T N 1.049 115.307 114.554 -0.493 0.000 2.622 170 T HA -0.142 4.208 4.350 0.000 0.000 0.266 170 T C 2.280 176.847 174.700 -0.222 0.000 1.047 170 T CA 1.198 62.839 62.100 -0.766 0.000 1.159 170 T CB -0.235 68.350 68.868 -0.472 0.000 0.863 170 T HN 0.207 nan 8.240 nan 0.000 0.422 171 I N 0.638 121.187 120.570 -0.036 0.000 2.361 171 I HA -0.190 3.980 4.170 0.000 0.000 0.251 171 I C 2.332 178.470 176.117 0.035 0.000 1.133 171 I CA 1.023 62.394 61.300 0.119 0.000 1.413 171 I CB -0.032 38.028 38.000 0.099 0.000 1.073 171 I HN 0.170 nan 8.210 nan 0.000 0.424 172 S N 0.387 116.076 115.700 -0.018 0.000 2.355 172 S HA -0.087 4.383 4.470 0.000 0.000 0.222 172 S C 1.905 176.479 174.600 -0.043 0.000 1.031 172 S CA 1.268 59.454 58.200 -0.023 0.000 0.993 172 S CB -0.693 62.489 63.200 -0.031 0.000 0.859 172 S HN 0.683 nan 8.310 nan 0.000 0.453 173 G N 1.250 110.016 108.800 -0.055 0.000 2.394 173 G HA2 -0.108 3.852 3.960 0.000 0.000 0.214 173 G HA3 -0.108 3.852 3.960 0.000 0.000 0.214 173 G C 1.467 176.314 174.900 -0.089 0.000 1.176 173 G CA 0.834 45.897 45.100 -0.062 0.000 0.786 173 G HN 0.397 nan 8.290 nan 0.000 0.533 174 V N 1.656 121.482 119.914 -0.147 0.000 2.295 174 V HA -0.070 4.050 4.120 0.000 0.000 0.246 174 V C 3.160 179.120 176.094 -0.224 0.000 1.049 174 V CA 2.046 64.167 62.300 -0.298 0.000 1.024 174 V CB -1.116 30.286 31.823 -0.703 0.000 0.648 174 V HN 0.425 nan 8.190 nan 0.000 0.447 175 G N -0.373 108.354 108.800 -0.122 0.000 2.442 175 G HA2 -0.250 3.711 3.960 0.000 0.000 0.219 175 G HA3 -0.250 3.711 3.960 0.000 0.000 0.219 175 G C 1.744 176.650 174.900 0.010 0.000 1.141 175 G CA 0.756 45.848 45.100 -0.013 0.000 0.763 175 G HN 0.434 nan 8.290 nan 0.000 0.554 176 R N -0.352 120.144 120.500 -0.006 0.000 2.083 176 R HA -0.048 4.292 4.340 0.000 0.000 0.237 176 R C 2.679 178.998 176.300 0.032 0.000 1.137 176 R CA 1.335 57.443 56.100 0.014 0.000 0.951 176 R CB -0.563 29.737 30.300 -0.000 0.000 0.851 176 R HN 0.309 nan 8.270 nan 0.000 0.434 177 V N 1.408 121.329 119.914 0.011 0.000 2.307 177 V HA -0.208 3.912 4.120 0.000 0.000 0.245 177 V C 2.282 178.425 176.094 0.081 0.000 1.045 177 V CA 1.631 63.952 62.300 0.034 0.000 1.024 177 V CB -0.392 31.428 31.823 -0.003 0.000 0.651 177 V HN 0.288 nan 8.190 nan 0.000 0.449 178 L N -0.715 120.559 121.223 0.085 0.000 2.109 178 L HA -0.092 4.248 4.340 0.000 0.000 0.207 178 L C 2.672 179.731 176.870 0.315 0.000 1.086 178 L CA 1.149 56.141 54.840 0.254 0.000 0.760 178 L CB -0.664 41.530 42.059 0.225 0.000 0.910 178 L HN 0.238 nan 8.230 nan 0.000 0.437 179 K N 0.570 121.080 120.400 0.183 0.000 2.097 179 K HA -0.071 4.249 4.320 0.000 0.000 0.205 179 K C 2.113 178.786 176.600 0.122 0.000 1.050 179 K CA 1.301 57.681 56.287 0.155 0.000 0.938 179 K CB -0.762 31.797 32.500 0.097 0.000 0.718 179 K HN 0.353 nan 8.250 nan 0.000 0.442 180 G N 0.543 109.404 108.800 0.102 0.000 2.476 180 G HA2 -0.280 3.681 3.960 0.000 0.000 0.218 180 G HA3 -0.280 3.681 3.960 0.000 0.000 0.218 180 G C 1.521 176.452 174.900 0.051 0.000 1.164 180 G CA 0.658 45.801 45.100 0.072 0.000 0.768 180 G HN 0.290 nan 8.290 nan 0.000 0.560 181 F N -0.070 119.827 119.950 -0.088 0.000 2.149 181 F HA 0.254 4.781 4.527 0.000 0.000 0.294 181 F C 2.010 177.642 175.800 -0.281 0.000 1.095 181 F CA 0.939 58.784 58.000 -0.258 0.000 1.276 181 F CB 0.135 38.860 39.000 -0.458 0.000 1.023 181 F HN 0.092 nan 8.300 nan 0.000 0.480 182 F N 0.167 120.179 119.950 0.103 0.000 2.656 182 F HA 0.347 4.874 4.527 0.000 0.000 0.291 182 F C 1.813 177.602 175.800 -0.018 0.000 1.122 182 F CA 0.526 58.545 58.000 0.032 0.000 1.427 182 F CB -0.694 38.393 39.000 0.145 0.000 1.125 182 F HN 0.184 nan 8.300 nan 0.000 0.583 183 G N 1.402 110.296 108.800 0.156 0.000 2.596 183 G HA2 -0.443 3.517 3.960 0.000 0.000 0.295 183 G HA3 -0.443 3.517 3.960 0.000 0.000 0.295 183 G C 0.763 175.729 174.900 0.110 0.000 1.240 183 G CA 0.760 45.917 45.100 0.095 0.000 0.985 183 G HN 0.340 nan 8.290 nan 0.000 0.555 184 N N 1.688 120.429 118.700 0.069 0.000 2.609 184 N HA 0.214 4.954 4.740 0.000 0.000 0.190 184 N C 2.002 177.544 175.510 0.052 0.000 1.157 184 N CA 1.324 54.406 53.050 0.053 0.000 0.918 184 N CB -0.139 38.367 38.487 0.033 0.000 0.978 184 N HN 0.824 nan 8.380 nan 0.000 0.448 185 G N -0.578 108.272 108.800 0.084 0.000 2.848 185 G HA2 0.040 4.000 3.960 0.000 0.000 0.208 185 G HA3 0.040 4.000 3.960 0.000 0.000 0.208 185 G C 0.075 174.960 174.900 -0.025 0.000 1.152 185 G CA 0.101 45.239 45.100 0.064 0.000 0.789 185 G HN 0.204 nan 8.290 nan 0.000 0.531 186 V N 0.471 120.384 119.914 -0.001 0.000 2.604 186 V HA 0.566 4.686 4.120 0.000 0.000 0.305 186 V C -1.268 174.822 176.094 -0.008 0.000 1.043 186 V CA -1.149 61.093 62.300 -0.096 0.000 0.888 186 V CB 2.168 33.908 31.823 -0.137 0.000 0.995 186 V HN -0.062 nan 8.190 nan 0.000 0.429 187 K N 6.429 126.818 120.400 -0.019 0.000 2.213 187 K HA 0.546 4.866 4.320 0.000 0.000 0.270 187 K C -0.922 175.704 176.600 0.042 0.000 1.002 187 K CA -0.512 55.781 56.287 0.010 0.000 0.868 187 K CB 1.660 34.156 32.500 -0.006 0.000 1.093 187 K HN 0.461 nan 8.250 nan 0.000 0.454 188 I N 3.828 124.435 120.570 0.061 0.000 2.330 188 I HA 0.249 4.419 4.170 0.000 0.000 0.289 188 I C -0.153 175.987 176.117 0.040 0.000 1.001 188 I CA -0.933 60.428 61.300 0.102 0.000 1.193 188 I CB 1.273 39.350 38.000 0.128 0.000 1.345 188 I HN 0.093 nan 8.210 nan 0.000 0.461 189 V N 5.819 125.730 119.914 -0.005 0.000 2.407 189 V HA 0.604 4.724 4.120 0.000 0.000 0.291 189 V C 0.539 176.588 176.094 -0.075 0.000 1.018 189 V CA -0.804 61.469 62.300 -0.045 0.000 0.842 189 V CB 1.580 33.362 31.823 -0.069 0.000 0.996 189 V HN 0.843 nan 8.190 nan 0.000 0.426 190 A N 4.941 127.730 122.820 -0.051 0.000 2.340 190 A HA 0.767 5.087 4.320 0.000 0.000 0.268 190 A C -0.331 177.205 177.584 -0.080 0.000 1.100 190 A CA -0.299 51.700 52.037 -0.063 0.000 0.803 190 A CB 0.830 19.806 19.000 -0.040 0.000 1.043 190 A HN 0.711 nan 8.150 nan 0.000 0.488 191 V N 2.535 122.392 119.914 -0.094 0.000 2.555 191 V HA 0.614 4.734 4.120 0.000 0.000 0.302 191 V C -0.090 175.945 176.094 -0.098 0.000 1.038 191 V CA -0.427 61.815 62.300 -0.097 0.000 0.887 191 V CB 1.386 33.142 31.823 -0.110 0.000 0.991 191 V HN 1.114 nan 8.190 nan 0.000 0.434 192 E N 4.327 124.465 120.200 -0.105 0.000 2.433 192 E HA 0.633 4.983 4.350 0.000 0.000 0.278 192 E C -3.198 173.305 176.600 -0.161 0.000 0.976 192 E CA -2.520 53.799 56.400 -0.136 0.000 0.793 192 E CB 2.488 32.114 29.700 -0.123 0.000 1.311 192 E HN 0.351 nan 8.360 nan 0.000 0.460 193 P HA 0.091 nan 4.420 nan 0.000 0.276 193 P C 0.140 177.345 177.300 -0.159 0.000 1.230 193 P CA 0.114 63.059 63.100 -0.258 0.000 0.776 193 P CB 1.155 32.509 31.700 -0.577 0.000 0.888 194 A N 4.134 126.896 122.820 -0.098 0.000 1.978 194 A HA -0.230 4.090 4.320 0.000 0.000 0.220 194 A C 1.774 179.327 177.584 -0.051 0.000 1.170 194 A CA 1.613 53.612 52.037 -0.064 0.000 0.636 194 A CB -0.928 18.046 19.000 -0.044 0.000 0.810 194 A HN 0.513 nan 8.150 nan 0.000 0.448 195 K N -0.983 119.389 120.400 -0.047 0.000 2.432 195 K HA 0.066 4.386 4.320 0.000 0.000 0.196 195 K C 0.430 177.028 176.600 -0.004 0.000 1.038 195 K CA 0.824 57.108 56.287 -0.005 0.000 0.986 195 K CB 0.103 32.633 32.500 0.051 0.000 0.782 195 K HN 0.277 nan 8.250 nan 0.000 0.485 196 S N 1.201 116.863 115.700 -0.064 0.000 2.407 196 S HA 0.196 4.666 4.470 0.000 0.000 0.166 196 S C -2.715 171.838 174.600 -0.077 0.000 1.445 196 S CA -1.107 57.065 58.200 -0.047 0.000 1.260 196 S CB 0.697 63.885 63.200 -0.020 0.000 1.401 196 S HN -0.044 nan 8.310 nan 0.000 0.379 197 P HA 0.208 nan 4.420 nan 0.000 0.212 197 P C 1.027 178.302 177.300 -0.041 0.000 1.816 197 P CA -0.128 62.938 63.100 -0.056 0.000 0.944 197 P CB 0.501 32.174 31.700 -0.045 0.000 1.896 198 V N 1.061 120.949 119.914 -0.044 0.000 2.358 198 V HA -0.211 3.909 4.120 0.000 0.000 0.246 198 V C 2.539 178.618 176.094 -0.025 0.000 1.047 198 V CA 1.613 63.897 62.300 -0.027 0.000 1.035 198 V CB -0.820 30.987 31.823 -0.026 0.000 0.658 198 V HN 0.238 nan 8.190 nan 0.000 0.452 199 L N -0.015 121.186 121.223 -0.037 0.000 2.191 199 L HA -0.102 4.238 4.340 0.000 0.000 0.212 199 L C 2.207 179.064 176.870 -0.022 0.000 1.103 199 L CA 1.249 56.072 54.840 -0.028 0.000 0.769 199 L CB -0.535 41.502 42.059 -0.037 0.000 0.908 199 L HN 0.290 nan 8.230 nan 0.000 0.438 200 S N -0.375 115.308 115.700 -0.028 0.000 2.603 200 S HA 0.169 4.639 4.470 0.000 0.000 0.220 200 S C 1.481 176.071 174.600 -0.016 0.000 0.967 200 S CA 0.691 58.877 58.200 -0.023 0.000 0.920 200 S CB 0.388 63.571 63.200 -0.029 0.000 0.773 200 S HN 0.666 nan 8.310 nan 0.000 0.529 201 G N 0.794 109.586 108.800 -0.012 0.000 2.176 201 G HA2 -0.150 3.810 3.960 0.000 0.000 0.232 201 G HA3 -0.150 3.810 3.960 0.000 0.000 0.232 201 G C 0.311 175.207 174.900 -0.006 0.000 0.986 201 G CA -0.287 44.809 45.100 -0.007 0.000 0.643 201 G HN 0.796 nan 8.290 nan 0.000 0.522 202 G N -1.091 107.703 108.800 -0.010 0.000 2.532 202 G HA2 0.574 4.534 3.960 0.000 0.000 0.291 202 G HA3 0.574 4.534 3.960 0.000 0.000 0.291 202 G C -0.191 174.708 174.900 -0.003 0.000 1.349 202 G CA -0.365 44.731 45.100 -0.008 0.000 1.038 202 G HN 0.249 nan 8.290 nan 0.000 0.518 203 Q N 0.602 120.402 119.800 -0.000 0.000 2.235 203 Q HA 0.312 4.652 4.340 0.000 0.000 0.250 203 Q C -2.118 173.888 176.000 0.011 0.000 0.909 203 Q CA -1.632 54.175 55.803 0.007 0.000 0.910 203 Q CB 1.712 30.455 28.738 0.008 0.000 1.223 203 Q HN 0.311 nan 8.270 nan 0.000 0.432 204 P HA 0.247 nan 4.420 nan 0.000 0.269 204 P C -0.416 176.909 177.300 0.042 0.000 1.215 204 P CA -0.030 63.090 63.100 0.034 0.000 0.780 204 P CB 0.730 32.461 31.700 0.051 0.000 0.898 205 G N 0.245 109.085 108.800 0.066 0.000 2.677 205 G HA2 0.380 4.340 3.960 0.000 0.000 0.291 205 G HA3 0.380 4.340 3.960 0.000 0.000 0.291 205 G C -1.457 173.515 174.900 0.119 0.000 1.435 205 G CA -0.790 44.353 45.100 0.071 0.000 0.826 205 G HN 0.524 nan 8.290 nan 0.000 0.491 206 K N 0.111 120.555 120.400 0.073 0.000 2.401 206 K HA 0.417 4.737 4.320 0.000 0.000 0.278 206 K C -0.062 176.592 176.600 0.090 0.000 1.018 206 K CA 0.004 56.314 56.287 0.038 0.000 0.981 206 K CB 0.178 32.682 32.500 0.008 0.000 0.933 206 K HN 0.873 nan 8.250 nan 0.000 0.477 207 H N 0.279 119.358 119.070 0.014 0.000 2.990 207 H HA 0.509 5.065 4.556 0.000 0.000 0.336 207 H C -0.900 174.452 175.328 0.040 0.000 1.306 207 H CA -0.617 55.441 56.048 0.017 0.000 1.118 207 H CB 1.428 31.198 29.762 0.012 0.000 1.856 207 H HN 0.376 nan 8.280 nan 0.000 0.538 208 A N 0.815 123.716 122.820 0.135 0.000 2.430 208 A HA 0.301 4.621 4.320 0.000 0.000 0.243 208 A C 0.223 177.976 177.584 0.281 0.000 1.254 208 A CA -0.295 51.830 52.037 0.148 0.000 0.914 208 A CB -0.397 18.687 19.000 0.141 0.000 0.998 208 A HN 0.554 nan 8.150 nan 0.000 0.515 209 I N 1.930 122.764 120.570 0.440 0.000 2.213 209 I HA 0.028 4.198 4.170 0.000 0.000 0.295 209 I C -0.007 176.234 176.117 0.206 0.000 1.172 209 I CA -0.116 61.351 61.300 0.277 0.000 1.443 209 I CB -0.135 37.975 38.000 0.184 0.000 1.491 209 I HN 0.333 nan 8.210 nan 0.000 0.652 210 Q N 3.712 123.558 119.800 0.077 0.000 2.283 210 Q HA 0.089 4.429 4.340 0.000 0.000 0.301 210 Q C 1.325 177.373 176.000 0.080 0.000 1.063 210 Q CA 1.090 56.941 55.803 0.081 0.000 0.952 210 Q CB 0.600 29.418 28.738 0.133 0.000 1.166 210 Q HN 0.948 nan 8.270 nan 0.000 0.381 211 G N 2.194 111.055 108.800 0.103 0.000 2.258 211 G HA2 -0.249 3.711 3.960 0.000 0.000 0.233 211 G HA3 -0.249 3.711 3.960 0.000 0.000 0.233 211 G C 0.162 175.106 174.900 0.073 0.000 1.006 211 G CA 0.178 45.328 45.100 0.082 0.000 0.620 211 G HN 0.711 nan 8.290 nan 0.000 0.511 212 I N -3.084 117.545 120.570 0.097 0.000 3.067 212 I HA 0.776 4.946 4.170 0.000 0.000 0.312 212 I C 0.909 177.087 176.117 0.101 0.000 1.073 212 I CA -0.576 60.757 61.300 0.054 0.000 1.016 212 I CB 2.048 40.037 38.000 -0.018 0.000 1.227 212 I HN 1.676 nan 8.210 nan 0.000 0.456 213 G N 2.207 110.999 108.800 -0.013 0.000 2.417 213 G HA2 -0.078 3.882 3.960 0.000 0.000 0.291 213 G HA3 -0.078 3.882 3.960 0.000 0.000 0.291 213 G C 0.509 175.455 174.900 0.076 0.000 1.094 213 G CA 0.196 45.267 45.100 -0.049 0.000 1.146 213 G HN 1.407 nan 8.290 nan 0.000 0.519 214 A N -0.094 122.654 122.820 -0.119 0.000 2.168 214 A HA 0.523 4.843 4.320 0.000 0.000 0.215 214 A C 2.671 180.108 177.584 -0.245 0.000 1.152 214 A CA 1.931 53.821 52.037 -0.245 0.000 0.716 214 A CB -0.264 18.349 19.000 -0.645 0.000 0.794 214 A HN 2.724 nan 8.150 nan 0.000 0.465 215 G N -2.235 106.451 108.800 -0.192 0.000 2.141 215 G HA2 -0.176 3.784 3.960 0.000 0.000 0.231 215 G HA3 -0.176 3.784 3.960 0.000 0.000 0.231 215 G C 0.032 174.983 174.900 0.084 0.000 0.984 215 G CA 0.357 45.450 45.100 -0.011 0.000 0.660 215 G HN 1.527 nan 8.290 nan 0.000 0.525 216 F N -2.473 117.439 119.950 -0.064 0.000 2.711 216 F HA 0.746 5.273 4.527 0.000 0.000 0.313 216 F C -0.487 175.279 175.800 -0.057 0.000 1.141 216 F CA -1.883 56.072 58.000 -0.075 0.000 0.941 216 F CB 1.087 40.013 39.000 -0.124 0.000 1.349 216 F HN 0.134 nan 8.300 nan 0.000 0.464 217 V N 2.384 122.409 119.914 0.184 0.000 2.368 217 V HA 0.376 4.496 4.120 0.000 0.000 0.266 217 V C -2.170 174.058 176.094 0.224 0.000 1.045 217 V CA -1.555 60.802 62.300 0.095 0.000 0.899 217 V CB 0.475 32.344 31.823 0.076 0.000 1.006 217 V HN 0.557 nan 8.190 nan 0.000 0.470 218 P HA 0.156 nan 4.420 nan 0.000 0.268 218 P C 0.769 178.194 177.300 0.209 0.000 1.205 218 P CA -0.177 63.113 63.100 0.315 0.000 0.771 218 P CB 0.691 32.594 31.700 0.339 0.000 0.858 219 K N 2.205 122.727 120.400 0.203 0.000 2.103 219 K HA -0.146 4.174 4.320 0.000 0.000 0.207 219 K C 1.641 178.294 176.600 0.088 0.000 1.048 219 K CA 1.551 57.909 56.287 0.119 0.000 0.930 219 K CB -0.492 32.068 32.500 0.099 0.000 0.716 219 K HN 0.575 nan 8.250 nan 0.000 0.444 220 I N -0.839 119.791 120.570 0.100 0.000 3.291 220 I HA 0.013 4.183 4.170 0.000 0.000 0.279 220 I C 0.497 176.629 176.117 0.026 0.000 1.294 220 I CA -0.292 61.031 61.300 0.039 0.000 1.428 220 I CB -0.163 37.846 38.000 0.016 0.000 1.070 220 I HN -0.098 nan 8.210 nan 0.000 0.478 221 L N 2.957 124.211 121.223 0.052 0.000 2.477 221 L HA 0.157 4.497 4.340 0.000 0.000 0.272 221 L C -0.102 176.780 176.870 0.020 0.000 1.157 221 L CA 0.612 55.471 54.840 0.032 0.000 0.889 221 L CB -0.067 42.015 42.059 0.039 0.000 1.158 221 L HN 0.136 nan 8.230 nan 0.000 0.473 222 D N 4.904 125.309 120.400 0.008 0.000 2.468 222 D HA 0.131 4.771 4.640 0.000 0.000 0.218 222 D C 0.928 177.237 176.300 0.015 0.000 1.155 222 D CA -0.057 53.948 54.000 0.008 0.000 0.924 222 D CB 0.496 41.296 40.800 -0.000 0.000 1.029 222 D HN 0.572 nan 8.370 nan 0.000 0.515 223 R N 1.232 121.743 120.500 0.017 0.000 2.280 223 R HA -0.062 4.278 4.340 0.000 0.000 0.207 223 R C 1.988 178.300 176.300 0.019 0.000 1.043 223 R CA 0.647 56.757 56.100 0.017 0.000 1.006 223 R CB 0.042 30.351 30.300 0.016 0.000 0.885 223 R HN 0.377 nan 8.270 nan 0.000 0.467 224 S N 0.634 116.346 115.700 0.020 0.000 2.447 224 S HA -0.080 4.390 4.470 0.000 0.000 0.233 224 S C 1.883 176.499 174.600 0.027 0.000 1.006 224 S CA 1.084 59.297 58.200 0.022 0.000 0.957 224 S CB -0.169 63.044 63.200 0.022 0.000 0.773 224 S HN 0.251 nan 8.310 nan 0.000 0.507 225 V N -1.779 118.152 119.914 0.029 0.000 3.578 225 V HA 0.531 4.651 4.120 0.000 0.000 0.290 225 V C 0.310 176.431 176.094 0.046 0.000 1.376 225 V CA -0.546 61.778 62.300 0.039 0.000 1.083 225 V CB -0.764 31.083 31.823 0.040 0.000 0.911 225 V HN 0.433 nan 8.190 nan 0.000 0.433 226 I N 1.442 122.034 120.570 0.036 0.000 2.336 226 I HA 0.424 4.594 4.170 0.000 0.000 0.292 226 I C 0.504 176.635 176.117 0.024 0.000 0.991 226 I CA -0.303 61.016 61.300 0.033 0.000 1.227 226 I CB 1.666 39.679 38.000 0.022 0.000 1.366 226 I HN 0.048 nan 8.210 nan 0.000 0.466 227 D N 4.395 124.808 120.400 0.023 0.000 2.324 227 D HA 0.039 4.679 4.640 0.000 0.000 0.212 227 D C 0.260 176.562 176.300 0.004 0.000 0.984 227 D CA 0.833 54.841 54.000 0.014 0.000 0.885 227 D CB 0.747 41.557 40.800 0.016 0.000 0.996 227 D HN 0.716 nan 8.370 nan 0.000 0.505 228 E N -0.521 119.677 120.200 -0.002 0.000 2.407 228 E HA 0.465 4.815 4.350 0.000 0.000 0.279 228 E C -1.442 175.146 176.600 -0.020 0.000 1.012 228 E CA -0.843 55.550 56.400 -0.012 0.000 0.800 228 E CB 1.986 31.677 29.700 -0.015 0.000 1.276 228 E HN -0.293 nan 8.360 nan 0.000 0.452 229 V N 2.015 121.914 119.914 -0.026 0.000 2.495 229 V HA 0.522 4.642 4.120 0.000 0.000 0.298 229 V C -0.281 175.788 176.094 -0.041 0.000 1.031 229 V CA -0.738 61.540 62.300 -0.036 0.000 0.871 229 V CB 1.491 33.294 31.823 -0.034 0.000 0.988 229 V HN 0.718 nan 8.190 nan 0.000 0.432 230 I N 3.894 124.433 120.570 -0.052 0.000 2.530 230 I HA 0.697 4.867 4.170 0.000 0.000 0.297 230 I C 0.371 176.450 176.117 -0.062 0.000 1.011 230 I CA -0.063 61.205 61.300 -0.054 0.000 1.107 230 I CB 2.418 40.384 38.000 -0.056 0.000 1.285 230 I HN 0.857 nan 8.210 nan 0.000 0.436 231 T N 3.935 118.454 114.554 -0.058 0.000 2.943 231 T HA 0.740 5.090 4.350 0.000 0.000 0.284 231 T C -0.652 174.012 174.700 -0.061 0.000 1.015 231 T CA -0.640 61.421 62.100 -0.065 0.000 1.042 231 T CB 1.772 70.603 68.868 -0.061 0.000 1.055 231 T HN 0.313 nan 8.240 nan 0.000 0.500 232 V N 1.741 121.615 119.914 -0.066 0.000 2.789 232 V HA 0.439 4.559 4.120 0.000 0.000 0.311 232 V C -0.286 175.782 176.094 -0.043 0.000 1.073 232 V CA -1.035 61.234 62.300 -0.052 0.000 0.921 232 V CB 2.024 33.815 31.823 -0.054 0.000 1.009 232 V HN 0.932 nan 8.190 nan 0.000 0.426 233 E N 1.904 122.087 120.200 -0.027 0.000 2.373 233 E HA 0.139 4.489 4.350 0.000 0.000 0.263 233 E C 0.265 176.874 176.600 0.015 0.000 1.073 233 E CA -0.261 56.131 56.400 -0.015 0.000 0.894 233 E CB 1.028 30.718 29.700 -0.018 0.000 1.008 233 E HN 0.608 nan 8.360 nan 0.000 0.420 234 D N 1.787 122.205 120.400 0.030 0.000 2.133 234 D HA -0.175 4.465 4.640 0.000 0.000 0.195 234 D C 1.438 177.792 176.300 0.090 0.000 0.997 234 D CA 1.471 55.522 54.000 0.085 0.000 0.840 234 D CB 0.147 40.965 40.800 0.029 0.000 0.947 234 D HN 0.419 nan 8.370 nan 0.000 0.452 235 E N 0.591 120.790 120.200 -0.001 0.000 2.106 235 E HA -0.101 4.249 4.350 0.000 0.000 0.192 235 E C 1.969 178.597 176.600 0.046 0.000 0.984 235 E CA 0.662 57.056 56.400 -0.011 0.000 0.806 235 E CB -0.112 29.561 29.700 -0.046 0.000 0.750 235 E HN 0.406 nan 8.360 nan 0.000 0.458 236 E N 0.384 120.600 120.200 0.025 0.000 2.085 236 E HA -0.214 4.136 4.350 0.000 0.000 0.194 236 E C 2.044 178.664 176.600 0.033 0.000 0.994 236 E CA 1.051 57.457 56.400 0.010 0.000 0.801 236 E CB -0.171 29.520 29.700 -0.015 0.000 0.743 236 E HN 0.295 nan 8.360 nan 0.000 0.453 237 A N 0.537 123.399 122.820 0.070 0.000 1.873 237 A HA -0.187 4.133 4.320 0.000 0.000 0.215 237 A C 1.863 179.473 177.584 0.043 0.000 1.186 237 A CA 1.266 53.327 52.037 0.041 0.000 0.616 237 A CB -0.762 18.263 19.000 0.042 0.000 0.823 237 A HN 0.238 nan 8.150 nan 0.000 0.442 238 Y N -0.141 120.131 120.300 -0.048 0.000 2.145 238 Y HA -0.074 4.476 4.550 0.000 0.000 0.286 238 Y C 3.139 179.025 175.900 -0.024 0.000 1.145 238 Y CA 1.877 59.952 58.100 -0.043 0.000 1.148 238 Y CB -0.917 37.523 38.460 -0.032 0.000 0.981 238 Y HN 0.505 nan 8.280 nan 0.000 0.507 239 E N -0.082 120.201 120.200 0.138 0.000 2.077 239 E HA -0.259 4.091 4.350 0.000 0.000 0.193 239 E C 2.034 178.670 176.600 0.059 0.000 0.989 239 E CA 1.836 58.278 56.400 0.070 0.000 0.800 239 E CB -0.868 28.838 29.700 0.010 0.000 0.746 239 E HN 0.425 nan 8.360 nan 0.000 0.452 240 M N 0.571 120.189 119.600 0.029 0.000 2.175 240 M HA 0.212 4.692 4.480 0.000 0.000 0.264 240 M C 2.486 178.824 176.300 0.063 0.000 1.063 240 M CA 1.652 56.980 55.300 0.047 0.000 1.119 240 M CB -0.387 32.215 32.600 0.004 0.000 1.377 240 M HN 0.372 nan 8.290 nan 0.000 0.415 241 A N 0.243 123.061 122.820 -0.003 0.000 1.883 241 A HA -0.221 4.099 4.320 0.000 0.000 0.217 241 A C 2.270 179.860 177.584 0.010 0.000 1.186 241 A CA 2.086 54.098 52.037 -0.041 0.000 0.624 241 A CB -0.686 18.221 19.000 -0.156 0.000 0.822 241 A HN 0.593 nan 8.150 nan 0.000 0.444 242 R N -2.456 118.071 120.500 0.045 0.000 2.081 242 R HA -0.147 4.193 4.340 0.000 0.000 0.235 242 R C 2.146 178.511 176.300 0.109 0.000 1.131 242 R CA 1.628 57.771 56.100 0.072 0.000 0.960 242 R CB -0.508 29.847 30.300 0.092 0.000 0.856 242 R HN 0.644 nan 8.270 nan 0.000 0.436 243 Y N 1.435 121.728 120.300 -0.011 0.000 2.181 243 Y HA -0.153 4.397 4.550 0.000 0.000 0.288 243 Y C 1.999 177.888 175.900 -0.018 0.000 1.146 243 Y CA 1.281 59.373 58.100 -0.013 0.000 1.164 243 Y CB -0.218 38.233 38.460 -0.015 0.000 0.982 243 Y HN -0.045 nan 8.280 nan 0.000 0.515 244 L N -1.002 120.258 121.223 0.061 0.000 2.083 244 L HA -0.256 4.084 4.340 0.000 0.000 0.209 244 L C 2.666 179.502 176.870 -0.056 0.000 1.083 244 L CA 1.279 56.108 54.840 -0.019 0.000 0.752 244 L CB -0.814 41.250 42.059 0.007 0.000 0.899 244 L HN 0.264 nan 8.230 nan 0.000 0.433 245 A N -0.406 122.395 122.820 -0.032 0.000 1.898 245 A HA -0.206 4.114 4.320 0.000 0.000 0.216 245 A C 2.501 180.047 177.584 -0.064 0.000 1.181 245 A CA 1.943 53.962 52.037 -0.031 0.000 0.620 245 A CB -0.437 18.561 19.000 -0.004 0.000 0.819 245 A HN 0.221 nan 8.150 nan 0.000 0.442 246 K N -0.219 120.127 120.400 -0.090 0.000 2.103 246 K HA -0.049 4.271 4.320 0.000 0.000 0.204 246 K C 2.223 178.707 176.600 -0.194 0.000 1.052 246 K CA 1.754 57.972 56.287 -0.116 0.000 0.945 246 K CB -0.343 32.100 32.500 -0.095 0.000 0.722 246 K HN 0.509 nan 8.250 nan 0.000 0.443 247 K N -0.059 120.147 120.400 -0.323 0.000 2.276 247 K HA 0.242 4.562 4.320 0.000 0.000 0.198 247 K C 1.980 178.452 176.600 -0.213 0.000 1.052 247 K CA 0.932 57.003 56.287 -0.360 0.000 0.984 247 K CB 0.086 32.170 32.500 -0.695 0.000 0.836 247 K HN 0.471 nan 8.250 nan 0.000 0.490 248 E N -0.773 119.325 120.200 -0.169 0.000 2.473 248 E HA 0.180 4.530 4.350 0.000 0.000 0.204 248 E C 1.079 177.635 176.600 -0.073 0.000 0.994 248 E CA 0.620 56.956 56.400 -0.106 0.000 0.945 248 E CB 1.015 30.664 29.700 -0.086 0.000 0.990 248 E HN 0.489 nan 8.360 nan 0.000 0.493 249 G N 2.045 110.803 108.800 -0.070 0.000 2.179 249 G HA2 -0.286 3.674 3.960 0.000 0.000 0.257 249 G HA3 -0.286 3.674 3.960 0.000 0.000 0.257 249 G C 0.160 175.044 174.900 -0.026 0.000 1.010 249 G CA 0.308 45.382 45.100 -0.043 0.000 0.736 249 G HN 0.202 nan 8.290 nan 0.000 0.513 250 L N 0.495 121.702 121.223 -0.026 0.000 2.255 250 L HA 0.444 4.784 4.340 0.000 0.000 0.289 250 L C 0.856 177.731 176.870 0.009 0.000 1.046 250 L CA -0.738 54.098 54.840 -0.007 0.000 0.816 250 L CB 1.209 43.262 42.059 -0.011 0.000 1.197 250 L HN 0.045 nan 8.230 nan 0.000 0.427 251 L N 5.904 127.144 121.223 0.029 0.000 2.395 251 L HA 0.211 4.551 4.340 0.000 0.000 0.268 251 L C 0.112 177.034 176.870 0.087 0.000 1.223 251 L CA -0.364 54.510 54.840 0.056 0.000 1.093 251 L CB -0.008 42.094 42.059 0.071 0.000 1.349 251 L HN 0.417 nan 8.230 nan 0.000 0.427 252 V N -0.907 119.039 119.914 0.052 0.000 2.919 252 V HA 0.906 5.027 4.120 0.000 0.000 0.316 252 V C 0.617 176.706 176.094 -0.009 0.000 1.077 252 V CA -0.615 61.712 62.300 0.044 0.000 0.977 252 V CB 1.413 33.245 31.823 0.013 0.000 1.039 252 V HN 0.416 nan 8.190 nan 0.000 0.441 253 G N 0.177 108.953 108.800 -0.039 0.000 2.535 253 G HA2 0.443 4.403 3.960 0.000 0.000 0.282 253 G HA3 0.443 4.403 3.960 0.000 0.000 0.282 253 G C 0.563 175.201 174.900 -0.437 0.000 1.350 253 G CA -0.489 44.452 45.100 -0.264 0.000 1.039 253 G HN 0.831 nan 8.290 nan 0.000 0.509 254 I N 0.232 120.330 120.570 -0.788 0.000 2.252 254 I HA -0.180 3.990 4.170 0.000 0.000 0.245 254 I C 3.033 178.944 176.117 -0.343 0.000 1.102 254 I CA 1.739 62.655 61.300 -0.641 0.000 1.385 254 I CB -0.178 37.321 38.000 -0.835 0.000 1.064 254 I HN 0.525 nan 8.210 nan 0.000 0.414 255 S N -0.129 115.416 115.700 -0.260 0.000 2.423 255 S HA -0.116 4.354 4.470 0.000 0.000 0.231 255 S C 2.021 176.556 174.600 -0.108 0.000 1.014 255 S CA 1.262 59.383 58.200 -0.132 0.000 0.965 255 S CB -0.446 62.710 63.200 -0.073 0.000 0.785 255 S HN 0.330 nan 8.310 nan 0.000 0.495 256 S N 1.950 117.583 115.700 -0.111 0.000 2.368 256 S HA 0.065 4.535 4.470 0.000 0.000 0.224 256 S C 2.168 176.721 174.600 -0.078 0.000 1.029 256 S CA 1.055 59.210 58.200 -0.075 0.000 0.988 256 S CB -1.137 62.032 63.200 -0.053 0.000 0.838 256 S HN 0.751 nan 8.310 nan 0.000 0.462 257 G N 1.459 110.195 108.800 -0.106 0.000 2.418 257 G HA2 -0.064 3.896 3.960 0.000 0.000 0.217 257 G HA3 -0.064 3.896 3.960 0.000 0.000 0.217 257 G C 1.558 176.418 174.900 -0.067 0.000 1.158 257 G CA 0.911 45.963 45.100 -0.079 0.000 0.771 257 G HN 0.570 nan 8.290 nan 0.000 0.545 258 A N 1.255 124.026 122.820 -0.082 0.000 1.877 258 A HA -0.109 4.211 4.320 0.000 0.000 0.216 258 A C 2.302 179.841 177.584 -0.075 0.000 1.186 258 A CA 2.003 53.999 52.037 -0.068 0.000 0.620 258 A CB -0.491 18.466 19.000 -0.071 0.000 0.822 258 A HN 0.346 nan 8.150 nan 0.000 0.443 259 N N -0.036 118.613 118.700 -0.084 0.000 2.120 259 N HA -0.106 4.635 4.740 0.000 0.000 0.188 259 N C 1.642 177.100 175.510 -0.087 0.000 1.024 259 N CA 1.577 54.566 53.050 -0.101 0.000 0.852 259 N CB -0.502 37.921 38.487 -0.107 0.000 1.003 259 N HN 0.246 nan 8.380 nan 0.000 0.424 260 V N 1.165 121.042 119.914 -0.062 0.000 2.453 260 V HA -0.111 4.009 4.120 0.000 0.000 0.247 260 V C 2.328 178.397 176.094 -0.041 0.000 1.048 260 V CA 1.561 63.835 62.300 -0.043 0.000 1.049 260 V CB -0.945 30.866 31.823 -0.020 0.000 0.672 260 V HN 0.273 nan 8.190 nan 0.000 0.457 261 A N 0.297 123.090 122.820 -0.044 0.000 1.883 261 A HA -0.191 4.129 4.320 0.000 0.000 0.217 261 A C 2.435 179.988 177.584 -0.053 0.000 1.186 261 A CA 2.360 54.369 52.037 -0.047 0.000 0.624 261 A CB -0.845 18.128 19.000 -0.045 0.000 0.822 261 A HN 0.569 nan 8.150 nan 0.000 0.444 262 A N -0.300 122.483 122.820 -0.063 0.000 1.877 262 A HA 0.179 4.499 4.320 0.000 0.000 0.216 262 A C 2.525 180.067 177.584 -0.069 0.000 1.186 262 A CA 2.121 54.116 52.037 -0.070 0.000 0.620 262 A CB -1.073 17.874 19.000 -0.087 0.000 0.822 262 A HN 1.127 nan 8.150 nan 0.000 0.443 263 A N -0.566 122.210 122.820 -0.074 0.000 1.933 263 A HA -0.055 4.265 4.320 0.000 0.000 0.218 263 A C 2.115 179.677 177.584 -0.037 0.000 1.175 263 A CA 1.751 53.750 52.037 -0.063 0.000 0.628 263 A CB -0.591 18.372 19.000 -0.062 0.000 0.814 263 A HN 0.679 nan 8.150 nan 0.000 0.444 264 L N -0.115 121.087 121.223 -0.034 0.000 2.046 264 L HA -0.139 4.201 4.340 0.000 0.000 0.208 264 L C 2.183 179.036 176.870 -0.029 0.000 1.077 264 L CA 2.209 57.033 54.840 -0.026 0.000 0.747 264 L CB -0.503 41.539 42.059 -0.030 0.000 0.896 264 L HN 0.346 nan 8.230 nan 0.000 0.432 265 K N -1.239 119.139 120.400 -0.036 0.000 2.097 265 K HA -0.112 4.208 4.320 0.000 0.000 0.206 265 K C 1.939 178.521 176.600 -0.030 0.000 1.049 265 K CA 1.489 57.755 56.287 -0.034 0.000 0.933 265 K CB -0.303 32.173 32.500 -0.040 0.000 0.717 265 K HN 0.258 nan 8.250 nan 0.000 0.442 266 V N 1.427 121.321 119.914 -0.034 0.000 2.295 266 V HA -0.254 3.866 4.120 0.000 0.000 0.246 266 V C 2.384 178.467 176.094 -0.018 0.000 1.049 266 V CA 2.066 64.348 62.300 -0.030 0.000 1.024 266 V CB -0.697 31.102 31.823 -0.040 0.000 0.648 266 V HN 0.354 nan 8.190 nan 0.000 0.447 267 A N -0.773 122.040 122.820 -0.012 0.000 1.902 267 A HA -0.303 4.017 4.320 0.000 0.000 0.217 267 A C 2.161 179.744 177.584 -0.001 0.000 1.181 267 A CA 1.997 54.035 52.037 0.002 0.000 0.623 267 A CB -0.557 18.449 19.000 0.011 0.000 0.818 267 A HN 0.623 nan 8.150 nan 0.000 0.443 268 Q N -0.416 119.379 119.800 -0.008 0.000 2.234 268 Q HA -0.143 4.197 4.340 0.000 0.000 0.206 268 Q C 1.656 177.651 176.000 -0.008 0.000 0.980 268 Q CA 1.483 57.280 55.803 -0.009 0.000 0.869 268 Q CB -0.145 28.584 28.738 -0.015 0.000 0.912 268 Q HN 0.625 nan 8.270 nan 0.000 0.436 269 K N -0.444 119.949 120.400 -0.010 0.000 2.486 269 K HA -0.007 4.313 4.320 0.000 0.000 0.194 269 K C -0.008 176.588 176.600 -0.006 0.000 1.033 269 K CA 0.193 56.474 56.287 -0.009 0.000 1.004 269 K CB 0.315 32.808 32.500 -0.013 0.000 0.798 269 K HN 0.007 nan 8.250 nan 0.000 0.495 270 L N -0.654 120.567 121.223 -0.003 0.000 2.347 270 L HA 0.343 4.683 4.340 0.000 0.000 0.268 270 L C 1.021 177.894 176.870 0.005 0.000 1.019 270 L CA -0.454 54.386 54.840 0.000 0.000 0.806 270 L CB 0.206 42.266 42.059 0.001 0.000 1.339 270 L HN -0.043 nan 8.230 nan 0.000 0.463 271 G N -0.288 108.516 108.800 0.008 0.000 2.667 271 G HA2 0.312 4.272 3.960 0.000 0.000 0.250 271 G HA3 0.312 4.272 3.960 0.000 0.000 0.250 271 G C -1.843 173.068 174.900 0.018 0.000 1.212 271 G CA -0.596 44.511 45.100 0.012 0.000 0.874 271 G HN 0.585 nan 8.290 nan 0.000 0.561 272 P HA -0.046 nan 4.420 nan 0.000 0.221 272 P C 0.401 177.722 177.300 0.035 0.000 1.145 272 P CA 1.107 64.221 63.100 0.023 0.000 0.795 272 P CB 0.340 32.052 31.700 0.019 0.000 0.775 273 D N -1.158 119.265 120.400 0.037 0.000 2.402 273 D HA 0.212 4.852 4.640 0.000 0.000 0.216 273 D C 0.796 177.130 176.300 0.057 0.000 1.128 273 D CA -0.186 53.844 54.000 0.051 0.000 0.833 273 D CB 0.069 40.894 40.800 0.042 0.000 0.971 273 D HN 0.069 nan 8.370 nan 0.000 0.503 274 A N 1.017 123.866 122.820 0.048 0.000 2.507 274 A HA 0.264 4.584 4.320 0.000 0.000 0.235 274 A C 0.377 178.015 177.584 0.089 0.000 1.070 274 A CA 0.194 52.256 52.037 0.042 0.000 0.768 274 A CB 0.286 19.303 19.000 0.029 0.000 1.011 274 A HN 0.058 nan 8.150 nan 0.000 0.502 275 R N 0.861 121.389 120.500 0.047 0.000 2.388 275 R HA 0.491 4.831 4.340 0.000 0.000 0.314 275 R C -1.626 174.688 176.300 0.023 0.000 0.959 275 R CA -0.397 55.735 56.100 0.052 0.000 0.851 275 R CB 1.889 32.080 30.300 -0.183 0.000 1.168 275 R HN 0.431 nan 8.270 nan 0.000 0.472 276 V N 4.265 124.275 119.914 0.160 0.000 2.409 276 V HA 0.362 4.482 4.120 0.000 0.000 0.291 276 V C -0.098 176.101 176.094 0.174 0.000 1.020 276 V CA -0.848 61.514 62.300 0.103 0.000 0.848 276 V CB 1.870 33.732 31.823 0.065 0.000 0.990 276 V HN 0.407 nan 8.190 nan 0.000 0.430 277 V N 4.191 124.180 119.914 0.124 0.000 2.472 277 V HA 0.703 4.823 4.120 0.000 0.000 0.290 277 V C 0.277 176.403 176.094 0.053 0.000 1.037 277 V CA 0.007 62.420 62.300 0.189 0.000 0.908 277 V CB 1.752 33.734 31.823 0.265 0.000 0.985 277 V HN 0.970 nan 8.190 nan 0.000 0.454 278 T N 3.264 117.836 114.554 0.030 0.000 2.716 278 T HA 0.725 5.075 4.350 0.000 0.000 0.286 278 T C -1.383 173.328 174.700 0.019 0.000 1.052 278 T CA -0.328 61.689 62.100 -0.139 0.000 1.024 278 T CB 2.001 70.762 68.868 -0.178 0.000 1.349 278 T HN 0.343 nan 8.240 nan 0.000 0.525 279 V N 1.524 121.423 119.914 -0.026 0.000 2.628 279 V HA 0.798 4.918 4.120 0.000 0.000 0.306 279 V C 0.060 176.159 176.094 0.009 0.000 1.045 279 V CA -0.972 61.355 62.300 0.046 0.000 0.905 279 V CB 1.469 33.340 31.823 0.079 0.000 0.997 279 V HN 1.068 nan 8.190 nan 0.000 0.436 280 A N 5.455 128.293 122.820 0.030 0.000 2.478 280 A HA 0.639 4.959 4.320 0.000 0.000 0.327 280 A C -1.806 175.803 177.584 0.041 0.000 1.431 280 A CA -1.377 50.673 52.037 0.022 0.000 1.014 280 A CB 0.460 19.477 19.000 0.029 0.000 1.143 280 A HN 0.672 nan 8.150 nan 0.000 0.532 281 P HA -0.087 nan 4.420 nan 0.000 0.218 281 P C 0.079 177.428 177.300 0.081 0.000 1.149 281 P CA 1.878 65.009 63.100 0.052 0.000 0.817 281 P CB 0.188 31.907 31.700 0.032 0.000 0.785 282 D N -3.406 117.050 120.400 0.092 0.000 2.946 282 D HA 0.170 4.810 4.640 0.000 0.000 0.337 282 D C -0.755 175.651 176.300 0.176 0.000 1.332 282 D CA -0.776 53.310 54.000 0.144 0.000 0.935 282 D CB 0.065 40.943 40.800 0.130 0.000 1.440 282 D HN 0.190 nan 8.370 nan 0.000 0.540 283 H N -2.938 116.209 119.070 0.128 0.000 2.670 283 H HA 0.803 5.359 4.556 0.000 0.000 0.361 283 H C 0.607 176.044 175.328 0.181 0.000 1.169 283 H CA -0.551 55.561 56.048 0.108 0.000 1.198 283 H CB 1.866 31.663 29.762 0.059 0.000 1.700 283 H HN 0.442 nan 8.280 nan 0.000 0.542 284 A N 1.034 123.978 122.820 0.206 0.000 2.015 284 A HA -0.117 4.203 4.320 0.000 0.000 0.219 284 A C 1.636 179.310 177.584 0.150 0.000 1.163 284 A CA 1.345 53.486 52.037 0.174 0.000 0.646 284 A CB -0.692 18.378 19.000 0.116 0.000 0.806 284 A HN 0.897 nan 8.150 nan 0.000 0.448 285 E N -0.932 119.381 120.200 0.188 0.000 2.482 285 E HA -0.029 4.321 4.350 0.000 0.000 0.196 285 E C 1.767 178.316 176.600 -0.085 0.000 1.047 285 E CA 0.005 56.486 56.400 0.134 0.000 0.869 285 E CB -0.020 29.839 29.700 0.264 0.000 0.836 285 E HN 0.516 nan 8.360 nan 0.000 0.520 286 R N -0.226 119.995 120.500 -0.465 0.000 2.323 286 R HA -0.039 4.301 4.340 0.000 0.000 0.198 286 R C 0.140 175.896 176.300 -0.907 0.000 0.988 286 R CA 0.714 56.396 56.100 -0.697 0.000 1.041 286 R CB 0.304 30.025 30.300 -0.965 0.000 0.926 286 R HN 0.173 nan 8.270 nan 0.000 0.476 287 Y N -1.662 118.572 120.300 -0.110 0.000 2.768 287 Y HA 0.173 4.723 4.550 0.000 0.000 0.249 287 Y C 0.881 176.765 175.900 -0.026 0.000 1.146 287 Y CA -0.468 57.591 58.100 -0.068 0.000 1.171 287 Y CB 0.336 38.735 38.460 -0.101 0.000 1.249 287 Y HN -0.091 nan 8.280 nan 0.000 0.567 288 L N -0.113 121.149 121.223 0.065 0.000 2.079 288 L HA -0.252 4.088 4.340 0.000 0.000 0.210 288 L C 2.390 179.300 176.870 0.066 0.000 1.081 288 L CA 2.000 56.879 54.840 0.065 0.000 0.752 288 L CB -0.537 41.545 42.059 0.039 0.000 0.896 288 L HN 0.364 nan 8.230 nan 0.000 0.433 289 S N -0.080 115.652 115.700 0.054 0.000 2.469 289 S HA -0.125 4.345 4.470 0.000 0.000 0.238 289 S C 1.635 176.286 174.600 0.085 0.000 0.998 289 S CA 1.262 59.495 58.200 0.055 0.000 0.957 289 S CB -0.447 62.775 63.200 0.036 0.000 0.764 289 S HN 0.699 nan 8.310 nan 0.000 0.514 290 I N -3.638 117.009 120.570 0.129 0.000 4.770 290 I HA 0.453 4.623 4.170 0.000 0.000 0.327 290 I C 0.393 176.640 176.117 0.217 0.000 1.271 290 I CA -0.541 60.864 61.300 0.174 0.000 1.320 290 I CB 0.083 38.216 38.000 0.221 0.000 1.319 290 I HN 0.126 nan 8.210 nan 0.000 0.462 291 L N 0.000 121.323 121.223 0.167 0.000 2.949 291 L HA 0.000 4.340 4.340 0.000 0.000 0.249 291 L CA 0.000 54.916 54.840 0.127 0.000 0.813 291 L CB 0.000 42.074 42.059 0.025 0.000 0.961 291 L HN 0.000 nan 8.230 nan 0.000 0.502