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 3l2y_1_B DATA FIRST_RESID 1 DATA SEQUENCE QTDMSRKAFV FPKESDTSYV SLKAPLTKPL KAFTVcLHFY TELSSTRGYS DATA SEQUENCE IFSYATKRQD NEILIFWSKD IGYSFTVGGS EILFEVPEVT VAPVHIcTSW DATA SEQUENCE ESASGIVEFW VDGKPRVRKS LKKGYTVGAE ASIILGQEQD SFGGNFEGSQ DATA SEQUENCE SLVGDIGNVN MWDFVLSPDE INTIYLGGPF SPNVLNWRAL KYEVQGEVFT DATA SEQUENCE KPQLWP 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.992 176.000 -0.013 0.000 1.003 1 Q CA 0.000 55.799 55.803 -0.007 0.000 1.022 1 Q CB 0.000 28.736 28.738 -0.003 0.000 1.108 2 T N 0.641 115.199 114.554 0.007 0.000 2.867 2 T HA 0.389 4.739 4.350 0.000 0.000 0.282 2 T C -0.573 174.091 174.700 -0.059 0.000 1.000 2 T CA -0.650 61.451 62.100 0.000 0.000 1.042 2 T CB 1.075 69.999 68.868 0.093 0.000 0.973 2 T HN 0.340 nan 8.240 nan 0.000 0.465 3 D N 3.005 123.360 120.400 -0.075 0.000 2.393 3 D HA 0.125 4.765 4.640 0.000 0.000 0.232 3 D C 0.677 176.863 176.300 -0.190 0.000 1.192 3 D CA -0.479 53.454 54.000 -0.111 0.000 0.882 3 D CB 0.553 41.316 40.800 -0.062 0.000 1.038 3 D HN 0.243 nan 8.370 nan 0.000 0.499 4 M N 1.433 120.791 119.600 -0.404 0.000 2.628 4 M HA 0.040 4.520 4.480 0.000 0.000 0.232 4 M C 0.563 176.730 176.300 -0.223 0.000 1.128 4 M CA 0.007 54.940 55.300 -0.612 0.000 1.040 4 M CB -1.013 30.607 32.600 -1.633 0.000 1.608 4 M HN 0.141 nan 8.290 nan 0.000 0.507 5 S N 1.774 117.453 115.700 -0.035 0.000 2.702 5 S HA -0.043 4.427 4.470 0.000 0.000 0.314 5 S C 1.257 175.937 174.600 0.133 0.000 1.244 5 S CA 0.527 58.819 58.200 0.153 0.000 1.058 5 S CB 0.121 63.366 63.200 0.074 0.000 0.783 5 S HN 0.517 nan 8.310 nan 0.000 0.503 6 R N 0.939 121.560 120.500 0.201 0.000 3.954 6 R HA -0.155 4.185 4.340 0.000 0.000 0.422 6 R C -0.963 175.353 176.300 0.028 0.000 1.091 6 R CA 1.699 57.847 56.100 0.081 0.000 1.168 6 R CB -2.008 28.307 30.300 0.025 0.000 1.752 6 R HN 0.710 nan 8.270 nan 0.000 0.547 7 K N -0.785 119.685 120.400 0.117 0.000 2.350 7 K HA 0.869 5.189 4.320 0.000 0.000 0.241 7 K C -0.921 175.762 176.600 0.138 0.000 0.994 7 K CA -0.481 55.820 56.287 0.024 0.000 0.839 7 K CB 2.160 34.615 32.500 -0.073 0.000 1.244 7 K HN 0.169 nan 8.250 nan 0.000 0.443 8 A N 1.127 123.938 122.820 -0.015 0.000 2.539 8 A HA 0.700 5.020 4.320 0.000 0.000 0.296 8 A C -1.580 175.975 177.584 -0.047 0.000 1.073 8 A CA -0.720 51.360 52.037 0.073 0.000 0.700 8 A CB 0.579 19.585 19.000 0.011 0.000 1.296 8 A HN 0.486 nan 8.150 nan 0.000 0.405 9 F N 0.712 120.825 119.950 0.272 0.000 2.412 9 F HA 0.493 5.020 4.527 0.000 0.000 0.348 9 F C 0.364 176.175 175.800 0.018 0.000 1.102 9 F CA -0.319 57.716 58.000 0.057 0.000 1.196 9 F CB 1.584 40.614 39.000 0.049 0.000 1.144 9 F HN 0.207 nan 8.300 nan 0.000 0.541 10 V N 4.656 124.600 119.914 0.051 0.000 2.409 10 V HA 0.343 4.463 4.120 0.000 0.000 0.291 10 V C -0.709 175.315 176.094 -0.117 0.000 1.020 10 V CA -0.875 61.476 62.300 0.085 0.000 0.848 10 V CB 1.213 33.125 31.823 0.149 0.000 0.990 10 V HN 0.479 nan 8.190 nan 0.000 0.430 11 F N 5.782 125.841 119.950 0.182 0.000 2.310 11 F HA 0.402 4.929 4.527 0.000 0.000 0.365 11 F C -1.691 174.174 175.800 0.108 0.000 1.080 11 F CA -2.010 56.066 58.000 0.126 0.000 1.187 11 F CB 1.324 40.367 39.000 0.072 0.000 1.465 11 F HN 0.379 nan 8.300 nan 0.000 0.496 12 P HA -0.109 nan 4.420 nan 0.000 0.218 12 P C -0.470 176.903 177.300 0.122 0.000 1.149 12 P CA 1.294 64.492 63.100 0.164 0.000 0.817 12 P CB 0.193 31.991 31.700 0.163 0.000 0.785 13 K N -1.258 119.226 120.400 0.140 0.000 2.482 13 K HA 0.407 4.728 4.320 0.000 0.000 0.257 13 K C -0.726 175.931 176.600 0.095 0.000 0.969 13 K CA -1.091 55.253 56.287 0.096 0.000 0.842 13 K CB 1.567 34.115 32.500 0.079 0.000 1.359 13 K HN -0.275 nan 8.250 nan 0.000 0.441 14 E N 1.370 121.609 120.200 0.064 0.000 2.465 14 E HA 0.044 4.394 4.350 0.000 0.000 0.260 14 E C -0.842 175.799 176.600 0.069 0.000 0.980 14 E CA 0.320 56.754 56.400 0.056 0.000 0.927 14 E CB 0.496 30.222 29.700 0.043 0.000 0.934 14 E HN 0.675 nan 8.360 nan 0.000 0.459 15 S N 2.629 118.372 115.700 0.070 0.000 2.672 15 S HA 0.239 4.709 4.470 0.000 0.000 0.271 15 S C -0.392 174.258 174.600 0.083 0.000 1.171 15 S CA -0.719 57.530 58.200 0.082 0.000 0.817 15 S CB 1.512 64.772 63.200 0.099 0.000 1.150 15 S HN 0.518 nan 8.310 nan 0.000 0.478 16 D N -0.981 119.485 120.400 0.110 0.000 2.500 16 D HA 0.330 4.970 4.640 0.000 0.000 0.218 16 D C 0.833 177.270 176.300 0.228 0.000 1.140 16 D CA 0.606 54.697 54.000 0.150 0.000 0.830 16 D CB 0.733 41.612 40.800 0.133 0.000 1.055 16 D HN 0.590 nan 8.370 nan 0.000 0.512 17 T N -1.702 112.968 114.554 0.192 0.000 3.009 17 T HA 0.208 4.558 4.350 0.000 0.000 0.267 17 T C 0.303 175.148 174.700 0.242 0.000 0.942 17 T CA -0.222 62.029 62.100 0.252 0.000 0.883 17 T CB 0.752 69.717 68.868 0.162 0.000 1.192 17 T HN -0.163 nan 8.240 nan 0.000 0.524 18 S N 2.667 118.470 115.700 0.171 0.000 2.457 18 S HA 0.706 5.176 4.470 0.000 0.000 0.289 18 S C -0.926 173.826 174.600 0.254 0.000 1.163 18 S CA -0.757 57.530 58.200 0.145 0.000 1.078 18 S CB 0.307 63.611 63.200 0.174 0.000 0.987 18 S HN 0.571 nan 8.310 nan 0.000 0.482 19 Y N -0.617 119.713 120.300 0.049 0.000 2.741 19 Y HA 0.711 5.261 4.550 0.000 0.000 0.339 19 Y C -1.860 174.033 175.900 -0.012 0.000 1.226 19 Y CA -1.416 56.702 58.100 0.029 0.000 1.072 19 Y CB 0.510 38.781 38.460 -0.314 0.000 1.331 19 Y HN 0.274 nan 8.280 nan 0.000 0.453 20 V N 1.726 121.705 119.914 0.108 0.000 2.604 20 V HA 0.607 4.727 4.120 0.000 0.000 0.305 20 V C -0.562 175.589 176.094 0.096 0.000 1.043 20 V CA -0.676 61.557 62.300 -0.112 0.000 0.888 20 V CB 1.701 33.239 31.823 -0.475 0.000 0.995 20 V HN 0.815 nan 8.190 nan 0.000 0.429 21 S N 4.456 120.215 115.700 0.098 0.000 2.429 21 S HA 0.674 5.144 4.470 0.000 0.000 0.302 21 S C -0.805 173.863 174.600 0.114 0.000 1.115 21 S CA -0.504 57.770 58.200 0.123 0.000 1.095 21 S CB 0.433 63.723 63.200 0.150 0.000 0.987 21 S HN 0.436 nan 8.310 nan 0.000 0.474 22 L N 5.609 126.889 121.223 0.096 0.000 2.289 22 L HA 0.544 4.884 4.340 0.000 0.000 0.285 22 L C 0.034 176.961 176.870 0.095 0.000 1.049 22 L CA -0.109 54.822 54.840 0.152 0.000 0.804 22 L CB 1.246 43.423 42.059 0.197 0.000 1.195 22 L HN 0.524 nan 8.230 nan 0.000 0.428 23 K N 3.320 123.788 120.400 0.112 0.000 2.265 23 K HA 0.712 5.032 4.320 0.000 0.000 0.267 23 K C -0.631 176.024 176.600 0.092 0.000 0.994 23 K CA -0.379 55.953 56.287 0.076 0.000 0.860 23 K CB 1.806 34.342 32.500 0.061 0.000 1.099 23 K HN 0.593 nan 8.250 nan 0.000 0.448 24 A N 4.081 126.952 122.820 0.084 0.000 2.288 24 A HA 0.516 4.836 4.320 0.000 0.000 0.320 24 A C -1.933 175.705 177.584 0.091 0.000 1.217 24 A CA -1.368 50.732 52.037 0.105 0.000 0.840 24 A CB 0.569 19.652 19.000 0.140 0.000 1.179 24 A HN 0.376 nan 8.150 nan 0.000 0.504 25 P HA 0.093 nan 4.420 nan 0.000 0.269 25 P C -0.135 177.217 177.300 0.087 0.000 1.461 25 P CA -0.215 62.931 63.100 0.076 0.000 0.809 25 P CB -0.243 31.498 31.700 0.069 0.000 1.503 26 L N 0.231 121.516 121.223 0.103 0.000 2.456 26 L HA 0.119 4.459 4.340 0.000 0.000 0.272 26 L C 1.504 178.436 176.870 0.104 0.000 1.189 26 L CA 1.071 55.984 54.840 0.121 0.000 0.846 26 L CB 0.251 42.404 42.059 0.157 0.000 1.111 26 L HN -0.041 nan 8.230 nan 0.000 0.475 27 T N 2.488 117.105 114.554 0.105 0.000 3.238 27 T HA 0.182 4.532 4.350 0.000 0.000 0.242 27 T C 0.505 175.262 174.700 0.097 0.000 0.980 27 T CA -0.128 62.026 62.100 0.089 0.000 1.235 27 T CB 0.169 69.081 68.868 0.074 0.000 1.069 27 T HN 0.380 nan 8.240 nan 0.000 0.407 28 K N 2.947 123.411 120.400 0.106 0.000 2.401 28 K HA 0.284 4.604 4.320 0.000 0.000 0.278 28 K C -2.500 174.179 176.600 0.132 0.000 1.018 28 K CA -1.590 54.763 56.287 0.109 0.000 0.981 28 K CB 0.661 33.230 32.500 0.115 0.000 0.933 28 K HN 0.341 nan 8.250 nan 0.000 0.477 29 P HA 0.005 nan 4.420 nan 0.000 0.268 29 P C -0.474 176.938 177.300 0.187 0.000 1.208 29 P CA -0.354 62.830 63.100 0.141 0.000 0.777 29 P CB 0.386 32.146 31.700 0.100 0.000 0.875 30 L N 3.370 124.739 121.223 0.242 0.000 2.305 30 L HA 0.217 4.557 4.340 0.000 0.000 0.281 30 L C 1.405 178.528 176.870 0.421 0.000 1.085 30 L CA 0.655 55.695 54.840 0.333 0.000 0.813 30 L CB 0.326 42.615 42.059 0.382 0.000 1.157 30 L HN 0.342 nan 8.230 nan 0.000 0.436 31 K N 2.311 122.920 120.400 0.347 0.000 2.374 31 K HA 0.598 4.918 4.320 0.000 0.000 0.202 31 K C -0.331 176.320 176.600 0.085 0.000 1.040 31 K CA 0.041 56.483 56.287 0.259 0.000 1.085 31 K CB 0.891 33.468 32.500 0.127 0.000 0.873 31 K HN 0.677 nan 8.250 nan 0.000 0.539 32 A N 1.133 124.129 122.820 0.293 0.000 2.590 32 A HA 0.610 4.930 4.320 0.000 0.000 0.294 32 A C -1.732 176.115 177.584 0.438 0.000 1.046 32 A CA -0.906 51.231 52.037 0.168 0.000 0.684 32 A CB 0.758 19.774 19.000 0.027 0.000 1.279 32 A HN 0.181 nan 8.150 nan 0.000 0.415 33 F N -1.542 118.589 119.950 0.301 0.000 2.741 33 F HA 0.866 5.393 4.527 0.000 0.000 0.311 33 F C -0.784 175.080 175.800 0.107 0.000 1.149 33 F CA -0.605 57.520 58.000 0.209 0.000 0.930 33 F CB 1.219 40.354 39.000 0.225 0.000 1.312 33 F HN 0.527 nan 8.300 nan 0.000 0.450 34 T N 1.931 116.670 114.554 0.308 0.000 2.886 34 T HA 0.694 5.044 4.350 0.000 0.000 0.292 34 T C -1.480 173.411 174.700 0.319 0.000 1.012 34 T CA -0.695 61.480 62.100 0.126 0.000 0.982 34 T CB 1.958 70.661 68.868 -0.276 0.000 1.018 34 T HN 0.644 nan 8.240 nan 0.000 0.451 35 V N 2.113 122.109 119.914 0.138 0.000 2.588 35 V HA 0.563 4.683 4.120 0.000 0.000 0.304 35 V C -0.447 175.546 176.094 -0.168 0.000 1.042 35 V CA -0.690 61.582 62.300 -0.047 0.000 0.877 35 V CB 1.627 33.233 31.823 -0.361 0.000 0.996 35 V HN 1.074 nan 8.190 nan 0.000 0.425 36 c N 5.946 124.487 118.600 -0.099 0.000 2.634 36 c HA 0.989 5.559 4.570 0.000 0.000 0.313 36 c C -0.532 173.404 174.090 -0.256 0.000 1.198 36 c CA -0.714 55.477 56.329 -0.231 0.000 1.605 36 c CB 1.045 43.511 42.510 -0.073 0.000 2.196 36 c HN 0.902 nan 8.230 nan 0.000 0.486 37 L N 0.258 121.216 121.223 -0.442 0.000 2.947 37 L HA 0.607 4.947 4.340 0.000 0.000 0.267 37 L C -1.210 175.408 176.870 -0.420 0.000 1.004 37 L CA -0.534 54.125 54.840 -0.302 0.000 0.937 37 L CB 0.870 42.856 42.059 -0.123 0.000 1.496 37 L HN 0.697 nan 8.230 nan 0.000 0.409 38 H N 0.340 119.203 119.070 -0.345 0.000 2.492 38 H HA 0.879 5.435 4.556 0.000 0.000 0.345 38 H C -1.265 173.825 175.328 -0.397 0.000 1.136 38 H CA 0.105 55.778 56.048 -0.625 0.000 1.202 38 H CB 1.802 30.713 29.762 -1.418 0.000 1.524 38 H HN 0.714 nan 8.280 nan 0.000 0.506 39 F N 1.185 120.958 119.950 -0.294 0.000 2.662 39 F HA 0.524 5.051 4.527 0.000 0.000 0.312 39 F C -2.359 173.543 175.800 0.170 0.000 1.113 39 F CA -1.148 56.852 58.000 -0.000 0.000 0.951 39 F CB 1.438 40.503 39.000 0.109 0.000 1.344 39 F HN 0.413 nan 8.300 nan 0.000 0.462 40 Y N 1.482 121.929 120.300 0.245 0.000 2.307 40 Y HA 0.618 5.168 4.550 0.000 0.000 0.323 40 Y C -1.243 174.752 175.900 0.159 0.000 1.100 40 Y CA -1.051 57.125 58.100 0.127 0.000 1.140 40 Y CB 1.408 40.051 38.460 0.306 0.000 1.159 40 Y HN 1.087 nan 8.280 nan 0.000 0.436 41 T N 3.771 118.389 114.554 0.107 0.000 2.868 41 T HA 0.408 4.758 4.350 0.000 0.000 0.306 41 T C -0.240 174.340 174.700 -0.200 0.000 1.224 41 T CA -0.443 61.556 62.100 -0.168 0.000 1.012 41 T CB 1.534 70.220 68.868 -0.302 0.000 1.221 41 T HN 0.693 nan 8.240 nan 0.000 0.499 42 E N 1.905 121.971 120.200 -0.224 0.000 2.476 42 E HA 0.134 4.484 4.350 0.000 0.000 0.196 42 E C 1.026 177.551 176.600 -0.124 0.000 1.029 42 E CA -0.091 56.222 56.400 -0.146 0.000 0.896 42 E CB 0.286 29.913 29.700 -0.121 0.000 1.012 42 E HN 0.303 nan 8.360 nan 0.000 0.475 43 L N 0.551 121.653 121.223 -0.202 0.000 2.376 43 L HA -0.066 4.274 4.340 0.000 0.000 0.219 43 L C 2.045 178.932 176.870 0.029 0.000 1.133 43 L CA 1.310 56.080 54.840 -0.116 0.000 0.816 43 L CB -0.450 41.468 42.059 -0.236 0.000 0.933 43 L HN 0.012 nan 8.230 nan 0.000 0.449 44 S N -0.564 115.111 115.700 -0.043 0.000 2.402 44 S HA -0.212 4.258 4.470 0.000 0.000 0.233 44 S C 2.125 176.822 174.600 0.161 0.000 1.030 44 S CA 1.461 59.623 58.200 -0.065 0.000 1.003 44 S CB -0.419 62.496 63.200 -0.474 0.000 0.813 44 S HN 0.697 nan 8.310 nan 0.000 0.477 45 S N 1.345 117.096 115.700 0.086 0.000 2.428 45 S HA -0.086 4.384 4.470 0.000 0.000 0.230 45 S C 1.903 176.571 174.600 0.113 0.000 1.014 45 S CA 1.357 59.618 58.200 0.103 0.000 0.957 45 S CB -0.692 62.542 63.200 0.057 0.000 0.784 45 S HN 0.719 nan 8.310 nan 0.000 0.499 46 T N -0.518 114.101 114.554 0.108 0.000 3.000 46 T HA 0.371 4.721 4.350 0.000 0.000 0.248 46 T C 0.538 175.311 174.700 0.122 0.000 1.034 46 T CA -0.065 62.092 62.100 0.095 0.000 1.060 46 T CB -0.037 68.868 68.868 0.062 0.000 0.983 46 T HN 0.769 nan 8.240 nan 0.000 0.482 47 R N -0.782 119.821 120.500 0.172 0.000 2.835 47 R HA 0.652 4.992 4.340 0.000 0.000 0.271 47 R C -0.320 176.149 176.300 0.282 0.000 1.013 47 R CA -0.904 55.310 56.100 0.190 0.000 0.876 47 R CB 0.251 30.639 30.300 0.147 0.000 1.348 47 R HN 0.087 nan 8.270 nan 0.000 0.453 48 G N -0.442 108.491 108.800 0.221 0.000 2.528 48 G HA2 0.597 4.557 3.960 0.000 0.000 0.289 48 G HA3 0.597 4.557 3.960 0.000 0.000 0.289 48 G C -1.314 173.601 174.900 0.026 0.000 1.192 48 G CA -0.523 44.644 45.100 0.111 0.000 0.921 48 G HN 0.694 nan 8.290 nan 0.000 0.512 49 Y N -2.068 117.894 120.300 -0.564 0.000 2.604 49 Y HA 0.670 5.220 4.550 0.000 0.000 0.331 49 Y C -0.343 175.019 175.900 -0.896 0.000 1.158 49 Y CA -1.455 56.335 58.100 -0.516 0.000 1.056 49 Y CB 1.056 39.364 38.460 -0.254 0.000 1.330 49 Y HN 0.623 nan 8.280 nan 0.000 0.457 50 S N 1.633 117.233 115.700 -0.168 0.000 2.513 50 S HA 0.489 4.959 4.470 0.000 0.000 0.276 50 S C 0.196 174.809 174.600 0.022 0.000 1.254 50 S CA -0.503 57.717 58.200 0.034 0.000 1.053 50 S CB 0.222 63.554 63.200 0.219 0.000 0.958 50 S HN 0.734 nan 8.310 nan 0.000 0.491 51 I N 3.281 123.874 120.570 0.037 0.000 2.810 51 I HA 0.323 4.493 4.170 0.000 0.000 0.262 51 I C -0.027 176.190 176.117 0.167 0.000 1.131 51 I CA 0.340 61.636 61.300 -0.007 0.000 1.453 51 I CB 0.224 38.141 38.000 -0.139 0.000 1.161 51 I HN 0.627 nan 8.210 nan 0.000 0.444 52 F N 0.617 120.605 119.950 0.063 0.000 2.730 52 F HA 0.437 4.964 4.527 0.000 0.000 0.335 52 F C -0.557 175.310 175.800 0.112 0.000 1.212 52 F CA -0.611 57.444 58.000 0.092 0.000 1.016 52 F CB 1.503 40.570 39.000 0.113 0.000 1.290 52 F HN -0.362 nan 8.300 nan 0.000 0.495 53 S N 5.973 121.517 115.700 -0.260 0.000 2.456 53 S HA 0.472 4.942 4.470 0.000 0.000 0.316 53 S C -1.789 172.644 174.600 -0.279 0.000 1.089 53 S CA -0.286 57.817 58.200 -0.161 0.000 1.101 53 S CB 0.490 63.636 63.200 -0.090 0.000 0.995 53 S HN 0.591 nan 8.310 nan 0.000 0.468 54 Y N 4.393 124.534 120.300 -0.265 0.000 2.376 54 Y HA 0.657 5.207 4.550 0.000 0.000 0.326 54 Y C -0.387 175.440 175.900 -0.122 0.000 0.970 54 Y CA -0.577 57.386 58.100 -0.227 0.000 1.248 54 Y CB 0.841 39.225 38.460 -0.127 0.000 1.117 54 Y HN 0.787 nan 8.280 nan 0.000 0.476 55 A N 4.021 126.732 122.820 -0.181 0.000 2.356 55 A HA 0.859 5.179 4.320 0.000 0.000 0.323 55 A C -0.597 177.010 177.584 0.038 0.000 1.119 55 A CA -0.588 51.418 52.037 -0.052 0.000 0.790 55 A CB 1.422 20.363 19.000 -0.099 0.000 1.273 55 A HN 0.629 nan 8.150 nan 0.000 0.452 56 T N 0.650 115.329 114.554 0.209 0.000 2.942 56 T HA 0.312 4.662 4.350 0.000 0.000 0.289 56 T C 1.004 175.881 174.700 0.295 0.000 1.044 56 T CA -0.732 61.541 62.100 0.288 0.000 1.023 56 T CB 1.380 70.355 68.868 0.177 0.000 1.123 56 T HN 0.605 nan 8.240 nan 0.000 0.512 57 K N 1.113 121.523 120.400 0.016 0.000 2.211 57 K HA -0.065 4.255 4.320 0.000 0.000 0.204 57 K C 1.860 178.448 176.600 -0.021 0.000 1.047 57 K CA 1.278 57.475 56.287 -0.151 0.000 0.935 57 K CB 0.056 32.341 32.500 -0.358 0.000 0.728 57 K HN 0.411 nan 8.250 nan 0.000 0.452 58 R N 0.198 120.705 120.500 0.013 0.000 2.156 58 R HA 0.017 4.357 4.340 0.000 0.000 0.207 58 R C 0.641 176.970 176.300 0.049 0.000 1.040 58 R CA 0.337 56.452 56.100 0.025 0.000 1.013 58 R CB 0.256 30.573 30.300 0.029 0.000 0.931 58 R HN 0.004 nan 8.270 nan 0.000 0.465 59 Q N 0.781 120.628 119.800 0.077 0.000 2.275 59 Q HA 0.038 4.378 4.340 0.000 0.000 0.266 59 Q C -0.510 175.531 176.000 0.067 0.000 1.002 59 Q CA -0.420 55.423 55.803 0.067 0.000 0.761 59 Q CB 1.518 30.310 28.738 0.089 0.000 1.255 59 Q HN 0.098 nan 8.270 nan 0.000 0.446 60 D N 2.291 122.709 120.400 0.031 0.000 2.269 60 D HA -0.091 4.549 4.640 0.000 0.000 0.208 60 D C -0.403 175.897 176.300 -0.000 0.000 0.963 60 D CA 0.638 54.647 54.000 0.014 0.000 0.864 60 D CB 0.257 41.050 40.800 -0.011 0.000 0.936 60 D HN 0.380 nan 8.370 nan 0.000 0.505 61 N N 0.592 119.282 118.700 -0.015 0.000 2.806 61 N HA 0.084 4.824 4.740 0.000 0.000 0.315 61 N C 0.570 176.050 175.510 -0.050 0.000 1.738 61 N CA -0.199 52.826 53.050 -0.042 0.000 0.993 61 N CB 1.246 39.676 38.487 -0.094 0.000 1.324 61 N HN 0.145 nan 8.380 nan 0.000 0.493 62 E N 0.770 120.992 120.200 0.037 0.000 2.047 62 E HA 0.122 4.472 4.350 0.000 0.000 0.191 62 E C -0.212 176.322 176.600 -0.111 0.000 0.987 62 E CA 1.233 57.661 56.400 0.047 0.000 0.799 62 E CB 0.310 30.167 29.700 0.262 0.000 0.752 62 E HN 0.386 nan 8.360 nan 0.000 0.449 63 I N 1.025 121.559 120.570 -0.061 0.000 2.478 63 I HA 0.303 4.473 4.170 0.000 0.000 0.287 63 I C -1.437 174.701 176.117 0.035 0.000 1.042 63 I CA -1.060 60.132 61.300 -0.179 0.000 1.067 63 I CB 2.062 39.810 38.000 -0.419 0.000 1.233 63 I HN -0.018 nan 8.210 nan 0.000 0.431 64 L N 8.296 129.509 121.223 -0.017 0.000 2.441 64 L HA 0.598 4.938 4.340 0.000 0.000 0.270 64 L C -1.192 175.830 176.870 0.254 0.000 0.973 64 L CA -0.078 54.839 54.840 0.128 0.000 0.842 64 L CB 1.503 43.582 42.059 0.034 0.000 1.239 64 L HN 0.420 nan 8.230 nan 0.000 0.406 65 I N 5.379 126.207 120.570 0.429 0.000 2.315 65 I HA 0.421 4.591 4.170 0.000 0.000 0.291 65 I C -0.946 175.432 176.117 0.436 0.000 1.006 65 I CA -0.323 61.285 61.300 0.513 0.000 1.265 65 I CB 1.122 39.407 38.000 0.476 0.000 1.387 65 I HN 0.552 nan 8.210 nan 0.000 0.475 66 F N 6.738 126.825 119.950 0.228 0.000 2.601 66 F HA 0.447 4.974 4.527 0.000 0.000 0.309 66 F C -1.609 174.216 175.800 0.042 0.000 1.089 66 F CA -0.752 57.293 58.000 0.076 0.000 0.940 66 F CB 2.330 41.343 39.000 0.022 0.000 1.273 66 F HN 0.441 nan 8.300 nan 0.000 0.450 67 W N 6.124 126.877 121.300 -0.913 0.000 2.329 67 W HA 0.534 5.194 4.660 0.000 0.000 0.312 67 W C -1.267 174.857 176.519 -0.658 0.000 1.054 67 W CA -0.748 56.109 57.345 -0.815 0.000 1.245 67 W CB 1.687 30.323 29.460 -1.374 0.000 1.255 67 W HN 0.668 nan 8.180 nan 0.000 0.436 68 S N 5.278 120.584 115.700 -0.658 0.000 2.462 68 S HA 0.304 4.774 4.470 0.000 0.000 0.294 68 S C -0.267 174.024 174.600 -0.515 0.000 1.144 68 S CA -0.777 57.258 58.200 -0.276 0.000 1.088 68 S CB 2.097 65.281 63.200 -0.028 0.000 1.009 68 S HN 0.552 nan 8.310 nan 0.000 0.484 69 K N 1.589 121.910 120.400 -0.131 0.000 2.524 69 K HA -0.054 4.266 4.320 0.000 0.000 0.279 69 K C -0.414 176.146 176.600 -0.067 0.000 0.993 69 K CA 0.701 56.998 56.287 0.017 0.000 1.030 69 K CB -0.045 32.523 32.500 0.114 0.000 0.891 69 K HN 0.783 nan 8.250 nan 0.000 0.488 70 D N 1.999 122.405 120.400 0.010 0.000 3.059 70 D HA -0.236 4.404 4.640 0.000 0.000 0.220 70 D C 0.502 176.729 176.300 -0.121 0.000 1.169 70 D CA 1.463 55.456 54.000 -0.011 0.000 0.902 70 D CB -0.916 39.889 40.800 0.008 0.000 1.116 70 D HN 0.566 nan 8.370 nan 0.000 0.417 71 I N -1.835 118.555 120.570 -0.299 0.000 3.669 71 I HA 0.430 4.600 4.170 0.000 0.000 0.255 71 I C 1.564 177.376 176.117 -0.508 0.000 1.144 71 I CA 0.583 61.683 61.300 -0.334 0.000 1.447 71 I CB 0.543 38.358 38.000 -0.309 0.000 1.622 71 I HN 0.227 nan 8.210 nan 0.000 0.435 72 G N -0.099 108.084 108.800 -1.029 0.000 2.288 72 G HA2 0.009 3.969 3.960 0.000 0.000 0.227 72 G HA3 0.009 3.969 3.960 0.000 0.000 0.227 72 G C -1.722 172.461 174.900 -1.195 0.000 1.339 72 G CA -0.839 43.466 45.100 -1.325 0.000 1.057 72 G HN -0.029 nan 8.290 nan 0.000 0.470 73 Y N 1.212 121.293 120.300 -0.365 0.000 2.335 73 Y HA 0.568 5.118 4.550 0.000 0.000 0.331 73 Y C 1.062 176.889 175.900 -0.121 0.000 1.094 73 Y CA 0.470 58.485 58.100 -0.141 0.000 1.253 73 Y CB 1.752 40.096 38.460 -0.194 0.000 1.203 73 Y HN 0.634 nan 8.280 nan 0.000 0.508 74 S N 4.741 120.542 115.700 0.169 0.000 2.454 74 S HA 0.599 5.069 4.470 0.000 0.000 0.306 74 S C -1.378 173.433 174.600 0.352 0.000 1.100 74 S CA -0.585 57.717 58.200 0.169 0.000 1.087 74 S CB 0.369 63.634 63.200 0.108 0.000 1.019 74 S HN 0.461 nan 8.310 nan 0.000 0.480 75 F N 3.629 123.676 119.950 0.162 0.000 2.449 75 F HA 0.633 5.160 4.527 0.000 0.000 0.342 75 F C -0.448 175.427 175.800 0.125 0.000 1.127 75 F CA -0.215 57.932 58.000 0.244 0.000 0.975 75 F CB 1.927 41.174 39.000 0.411 0.000 1.146 75 F HN 0.613 nan 8.300 nan 0.000 0.444 76 T N 5.789 120.078 114.554 -0.442 0.000 2.824 76 T HA 0.636 4.986 4.350 0.000 0.000 0.282 76 T C -1.143 173.181 174.700 -0.626 0.000 0.993 76 T CA -0.613 61.234 62.100 -0.423 0.000 0.967 76 T CB 1.627 70.354 68.868 -0.235 0.000 0.960 76 T HN 0.332 nan 8.240 nan 0.000 0.441 77 V N 2.072 121.642 119.914 -0.572 0.000 2.531 77 V HA 0.661 4.781 4.120 0.000 0.000 0.301 77 V C 1.006 176.740 176.094 -0.600 0.000 1.034 77 V CA -0.475 61.458 62.300 -0.612 0.000 0.865 77 V CB 1.395 32.735 31.823 -0.806 0.000 0.995 77 V HN 1.208 nan 8.190 nan 0.000 0.424 78 G N 3.448 111.919 108.800 -0.549 0.000 2.379 78 G HA2 0.036 3.996 3.960 0.000 0.000 0.297 78 G HA3 0.036 3.996 3.960 0.000 0.000 0.297 78 G C 1.252 175.929 174.900 -0.372 0.000 1.004 78 G CA 1.110 45.860 45.100 -0.584 0.000 0.921 78 G HN 2.331 nan 8.290 nan 0.000 0.511 79 G N -2.244 106.401 108.800 -0.259 0.000 2.241 79 G HA2 -0.126 3.834 3.960 0.000 0.000 0.244 79 G HA3 -0.126 3.834 3.960 0.000 0.000 0.244 79 G C 0.581 175.368 174.900 -0.188 0.000 0.998 79 G CA 0.706 45.696 45.100 -0.182 0.000 0.621 79 G HN 1.716 nan 8.290 nan 0.000 0.519 80 S N 0.861 116.420 115.700 -0.234 0.000 2.513 80 S HA 0.534 5.004 4.470 0.000 0.000 0.276 80 S C -0.073 174.421 174.600 -0.176 0.000 1.254 80 S CA -0.265 57.825 58.200 -0.183 0.000 1.053 80 S CB 1.867 64.965 63.200 -0.170 0.000 0.958 80 S HN 0.514 nan 8.310 nan 0.000 0.491 81 E N 3.278 123.399 120.200 -0.132 0.000 2.183 81 E HA 0.592 4.942 4.350 0.000 0.000 0.271 81 E C -0.816 175.734 176.600 -0.083 0.000 0.919 81 E CA -0.708 55.624 56.400 -0.112 0.000 0.781 81 E CB 0.809 30.438 29.700 -0.119 0.000 1.140 81 E HN 0.688 nan 8.360 nan 0.000 0.402 82 I N 0.339 120.880 120.570 -0.048 0.000 3.002 82 I HA 0.522 4.692 4.170 0.000 0.000 0.310 82 I C -1.380 174.635 176.117 -0.170 0.000 1.087 82 I CA -1.323 59.907 61.300 -0.117 0.000 1.017 82 I CB 1.357 39.273 38.000 -0.140 0.000 1.226 82 I HN 0.319 nan 8.210 nan 0.000 0.443 83 L N 2.813 123.846 121.223 -0.316 0.000 2.334 83 L HA 0.534 4.874 4.340 0.000 0.000 0.273 83 L C -1.078 175.437 176.870 -0.591 0.000 1.013 83 L CA -0.072 54.583 54.840 -0.309 0.000 0.816 83 L CB 1.421 43.344 42.059 -0.225 0.000 1.278 83 L HN 0.434 nan 8.230 nan 0.000 0.431 84 F N 0.772 120.602 119.950 -0.200 0.000 2.443 84 F HA 0.383 4.910 4.527 0.000 0.000 0.369 84 F C 0.462 176.176 175.800 -0.142 0.000 1.090 84 F CA -0.877 56.999 58.000 -0.206 0.000 1.129 84 F CB 0.915 39.668 39.000 -0.411 0.000 1.367 84 F HN 0.393 nan 8.300 nan 0.000 0.465 85 E N 1.433 121.618 120.200 -0.024 0.000 2.481 85 E HA 0.267 4.617 4.350 0.000 0.000 0.263 85 E C -0.727 175.889 176.600 0.026 0.000 0.992 85 E CA 0.412 56.780 56.400 -0.054 0.000 0.938 85 E CB 0.723 30.391 29.700 -0.053 0.000 0.933 85 E HN 0.263 nan 8.360 nan 0.000 0.453 86 V N 5.678 125.587 119.914 -0.010 0.000 2.498 86 V HA 0.305 4.425 4.120 0.000 0.000 0.283 86 V C -2.284 173.874 176.094 0.107 0.000 1.015 86 V CA -1.471 60.897 62.300 0.112 0.000 0.867 86 V CB 1.484 33.464 31.823 0.262 0.000 1.025 86 V HN 0.630 nan 8.190 nan 0.000 0.441 87 P HA 0.473 nan 4.420 nan 0.000 0.282 87 P C -0.115 177.247 177.300 0.103 0.000 1.259 87 P CA -0.447 62.701 63.100 0.081 0.000 0.826 87 P CB 0.513 32.242 31.700 0.048 0.000 1.064 88 E N -0.926 119.331 120.200 0.095 0.000 2.230 88 E HA -0.186 4.164 4.350 0.000 0.000 0.206 88 E C -0.812 175.849 176.600 0.102 0.000 1.309 88 E CA -0.103 56.349 56.400 0.086 0.000 0.697 88 E CB -2.050 27.688 29.700 0.063 0.000 1.146 88 E HN 0.114 nan 8.360 nan 0.000 0.363 89 V N 1.297 121.289 119.914 0.130 0.000 2.763 89 V HA 0.243 4.363 4.120 0.000 0.000 0.306 89 V C 0.594 176.725 176.094 0.062 0.000 1.059 89 V CA 1.171 63.536 62.300 0.109 0.000 1.138 89 V CB 1.561 33.436 31.823 0.086 0.000 0.940 89 V HN 0.591 nan 8.190 nan 0.000 0.489 90 T N 4.407 118.989 114.554 0.046 0.000 2.925 90 T HA 0.368 4.718 4.350 0.000 0.000 0.285 90 T C -0.555 174.164 174.700 0.031 0.000 1.021 90 T CA -0.249 61.873 62.100 0.037 0.000 1.042 90 T CB 1.512 70.401 68.868 0.035 0.000 1.037 90 T HN 0.871 nan 8.240 nan 0.000 0.481 91 V N 4.408 124.352 119.914 0.051 0.000 2.313 91 V HA 0.717 4.837 4.120 0.000 0.000 0.252 91 V C -0.103 176.058 176.094 0.111 0.000 1.112 91 V CA 0.520 62.881 62.300 0.101 0.000 0.984 91 V CB -1.186 30.699 31.823 0.103 0.000 1.157 91 V HN 1.080 nan 8.190 nan 0.000 0.493 92 A N 6.806 129.659 122.820 0.056 0.000 2.601 92 A HA 0.862 5.182 4.320 0.000 0.000 0.291 92 A C -3.199 174.128 177.584 -0.427 0.000 1.075 92 A CA -1.372 50.544 52.037 -0.202 0.000 0.671 92 A CB 1.451 20.373 19.000 -0.130 0.000 1.277 92 A HN 0.546 nan 8.150 nan 0.000 0.417 93 P HA 0.332 nan 4.420 nan 0.000 0.267 93 P C -0.771 176.343 177.300 -0.311 0.000 1.200 93 P CA 0.105 62.906 63.100 -0.499 0.000 0.772 93 P CB 0.541 32.093 31.700 -0.246 0.000 0.855 94 V N 3.178 122.808 119.914 -0.472 0.000 2.604 94 V HA 0.288 4.408 4.120 0.000 0.000 0.305 94 V C -0.138 175.693 176.094 -0.439 0.000 1.043 94 V CA -0.535 61.508 62.300 -0.429 0.000 0.888 94 V CB 1.656 33.125 31.823 -0.590 0.000 0.995 94 V HN 0.621 nan 8.190 nan 0.000 0.429 95 H N 5.787 124.601 119.070 -0.427 0.000 2.459 95 H HA 0.669 5.225 4.556 0.000 0.000 0.332 95 H C -0.998 174.103 175.328 -0.378 0.000 1.094 95 H CA -0.458 55.229 56.048 -0.603 0.000 1.224 95 H CB 1.780 31.155 29.762 -0.646 0.000 1.449 95 H HN 0.757 nan 8.280 nan 0.000 0.484 96 I N 2.184 122.238 120.570 -0.859 0.000 2.689 96 I HA 0.456 4.626 4.170 0.000 0.000 0.299 96 I C -1.244 174.387 176.117 -0.810 0.000 1.059 96 I CA -0.776 60.098 61.300 -0.711 0.000 1.055 96 I CB 1.989 39.624 38.000 -0.609 0.000 1.243 96 I HN 0.395 nan 8.210 nan 0.000 0.425 97 c N 3.286 121.492 118.600 -0.656 0.000 2.498 97 c HA 0.822 5.392 4.570 0.000 0.000 0.316 97 c C 0.138 173.854 174.090 -0.625 0.000 1.209 97 c CA -0.076 55.917 56.329 -0.560 0.000 1.518 97 c CB 1.741 43.937 42.510 -0.524 0.000 2.147 97 c HN 0.893 nan 8.230 nan 0.000 0.483 98 T N 2.022 116.255 114.554 -0.535 0.000 2.912 98 T HA 0.787 5.137 4.350 0.000 0.000 0.299 98 T C -0.773 173.736 174.700 -0.318 0.000 1.052 98 T CA -0.187 61.573 62.100 -0.567 0.000 0.996 98 T CB 1.187 69.616 68.868 -0.730 0.000 1.070 98 T HN 0.974 nan 8.240 nan 0.000 0.465 99 S N 3.300 118.808 115.700 -0.320 0.000 2.588 99 S HA 0.842 5.312 4.470 0.000 0.000 0.275 99 S C -1.753 172.729 174.600 -0.197 0.000 1.130 99 S CA -0.938 57.093 58.200 -0.281 0.000 0.855 99 S CB 1.783 64.840 63.200 -0.239 0.000 1.116 99 S HN 0.936 nan 8.310 nan 0.000 0.472 100 W N 1.415 122.352 121.300 -0.605 0.000 3.274 100 W HA 0.638 5.298 4.660 0.000 0.000 0.327 100 W C -1.802 174.555 176.519 -0.270 0.000 1.172 100 W CA -0.345 56.779 57.345 -0.368 0.000 1.217 100 W CB 1.330 30.567 29.460 -0.372 0.000 1.376 100 W HN 0.956 nan 8.180 nan 0.000 0.507 101 E N 3.784 123.392 120.200 -0.986 0.000 2.191 101 E HA 0.253 4.603 4.350 0.000 0.000 0.263 101 E C 0.135 175.924 176.600 -1.350 0.000 0.881 101 E CA -0.137 55.676 56.400 -0.978 0.000 0.757 101 E CB 2.434 31.872 29.700 -0.437 0.000 1.147 101 E HN 0.454 nan 8.360 nan 0.000 0.414 102 S N 3.454 118.343 115.700 -1.351 0.000 2.356 102 S HA -0.177 4.293 4.470 0.000 0.000 0.223 102 S C 1.886 176.320 174.600 -0.277 0.000 1.032 102 S CA 1.757 59.536 58.200 -0.703 0.000 1.005 102 S CB -0.213 62.846 63.200 -0.235 0.000 0.867 102 S HN 0.641 nan 8.310 nan 0.000 0.449 103 A N 0.839 123.518 122.820 -0.235 0.000 1.958 103 A HA -0.136 4.184 4.320 0.000 0.000 0.221 103 A C 2.391 179.916 177.584 -0.098 0.000 1.178 103 A CA 2.694 54.659 52.037 -0.119 0.000 0.642 103 A CB -0.860 18.080 19.000 -0.100 0.000 0.816 103 A HN 0.875 nan 8.150 nan 0.000 0.453 104 S N -4.147 111.466 115.700 -0.144 0.000 2.554 104 S HA 0.434 4.904 4.470 0.000 0.000 0.227 104 S C 1.473 176.035 174.600 -0.063 0.000 1.050 104 S CA 1.104 59.251 58.200 -0.088 0.000 0.927 104 S CB 0.237 63.385 63.200 -0.086 0.000 0.859 104 S HN 2.015 nan 8.310 nan 0.000 0.494 105 G N 1.534 110.261 108.800 -0.121 0.000 2.179 105 G HA2 -0.220 3.740 3.960 0.000 0.000 0.260 105 G HA3 -0.220 3.740 3.960 0.000 0.000 0.260 105 G C 0.010 174.937 174.900 0.045 0.000 0.977 105 G CA 0.179 45.285 45.100 0.011 0.000 0.641 105 G HN 0.588 nan 8.290 nan 0.000 0.533 106 I N 1.518 122.059 120.570 -0.049 0.000 2.533 106 I HA 0.370 4.540 4.170 0.000 0.000 0.284 106 I C 1.060 177.217 176.117 0.067 0.000 1.109 106 I CA -0.306 61.002 61.300 0.014 0.000 1.412 106 I CB 1.134 39.118 38.000 -0.026 0.000 1.396 106 I HN 0.196 nan 8.210 nan 0.000 0.543 107 V N 3.776 123.798 119.914 0.181 0.000 2.667 107 V HA 0.589 4.709 4.120 0.000 0.000 0.308 107 V C -0.431 175.735 176.094 0.120 0.000 1.048 107 V CA -0.559 61.868 62.300 0.211 0.000 0.928 107 V CB 1.821 33.897 31.823 0.422 0.000 1.004 107 V HN 0.731 nan 8.190 nan 0.000 0.444 108 E N 3.105 123.306 120.200 0.002 0.000 2.212 108 E HA 0.574 4.924 4.350 0.000 0.000 0.268 108 E C -1.891 174.604 176.600 -0.174 0.000 0.902 108 E CA -0.467 55.917 56.400 -0.026 0.000 0.779 108 E CB 2.873 32.652 29.700 0.132 0.000 1.172 108 E HN 0.742 nan 8.360 nan 0.000 0.409 109 F N 2.409 122.019 119.950 -0.567 0.000 2.539 109 F HA 0.385 4.912 4.527 0.000 0.000 0.328 109 F C -1.661 173.784 175.800 -0.592 0.000 1.148 109 F CA -0.613 56.932 58.000 -0.759 0.000 0.940 109 F CB 0.898 38.899 39.000 -1.664 0.000 1.194 109 F HN 0.419 nan 8.300 nan 0.000 0.438 110 W N 6.116 127.024 121.300 -0.653 0.000 2.475 110 W HA 0.688 5.348 4.660 -0.000 0.000 0.317 110 W C -1.358 174.873 176.519 -0.480 0.000 1.046 110 W CA -1.048 56.024 57.345 -0.455 0.000 1.215 110 W CB 1.704 30.917 29.460 -0.412 0.000 1.335 110 W HN 0.155 nan 8.180 nan 0.000 0.471 111 V N 4.365 124.193 119.914 -0.143 0.000 2.378 111 V HA 0.189 4.309 4.120 0.000 0.000 0.288 111 V C -0.221 175.767 176.094 -0.177 0.000 1.016 111 V CA -1.003 61.206 62.300 -0.151 0.000 0.840 111 V CB 1.365 33.167 31.823 -0.034 0.000 0.994 111 V HN 0.662 nan 8.190 nan 0.000 0.431 112 D N 4.492 124.753 120.400 -0.232 0.000 2.708 112 D HA -0.201 4.439 4.640 0.000 0.000 0.236 112 D C 1.335 177.027 176.300 -1.012 0.000 1.146 112 D CA 1.683 55.418 54.000 -0.442 0.000 0.662 112 D CB -0.961 39.744 40.800 -0.158 0.000 1.059 112 D HN 1.401 nan 8.370 nan 0.000 0.428 113 G N -1.019 107.236 108.800 -0.908 0.000 2.179 113 G HA2 -0.335 3.625 3.960 0.000 0.000 0.260 113 G HA3 -0.335 3.625 3.960 0.000 0.000 0.260 113 G C 0.204 175.057 174.900 -0.078 0.000 0.977 113 G CA 0.594 45.275 45.100 -0.699 0.000 0.641 113 G HN 0.340 nan 8.290 nan 0.000 0.533 114 K N 1.224 121.557 120.400 -0.112 0.000 2.235 114 K HA 0.508 4.828 4.320 0.000 0.000 0.266 114 K C -2.728 173.654 176.600 -0.363 0.000 0.980 114 K CA -2.085 54.118 56.287 -0.141 0.000 0.849 114 K CB 2.476 34.889 32.500 -0.145 0.000 1.098 114 K HN 0.123 nan 8.250 nan 0.000 0.445 115 P HA 0.225 nan 4.420 nan 0.000 0.280 115 P C -0.179 176.715 177.300 -0.676 0.000 1.244 115 P CA -0.462 61.796 63.100 -1.404 0.000 0.784 115 P CB 0.741 31.369 31.700 -1.787 0.000 0.913 116 R N 1.491 121.657 120.500 -0.558 0.000 2.583 116 R HA 0.334 4.674 4.340 0.000 0.000 0.268 116 R C 0.268 176.441 176.300 -0.213 0.000 1.101 116 R CA -1.126 54.819 56.100 -0.257 0.000 1.180 116 R CB 0.165 30.364 30.300 -0.168 0.000 1.128 116 R HN 0.297 nan 8.270 nan 0.000 0.568 117 V N 1.592 121.479 119.914 -0.045 0.000 3.139 117 V HA -0.012 4.108 4.120 0.000 0.000 0.307 117 V C 0.608 176.730 176.094 0.047 0.000 1.095 117 V CA 0.279 62.565 62.300 -0.023 0.000 1.160 117 V CB 0.428 32.254 31.823 0.005 0.000 1.003 117 V HN 0.541 nan 8.190 nan 0.000 0.489 118 R N 4.032 124.540 120.500 0.014 0.000 2.441 118 R HA 0.484 4.824 4.340 0.000 0.000 0.284 118 R C -0.490 175.860 176.300 0.082 0.000 1.070 118 R CA -0.321 55.811 56.100 0.054 0.000 1.047 118 R CB 0.848 31.157 30.300 0.015 0.000 1.016 118 R HN 0.681 nan 8.270 nan 0.000 0.477 119 K N 0.130 120.607 120.400 0.129 0.000 2.372 119 K HA 0.384 4.704 4.320 0.000 0.000 0.251 119 K C -0.928 175.734 176.600 0.103 0.000 1.055 119 K CA -0.809 55.527 56.287 0.082 0.000 0.879 119 K CB 2.125 34.637 32.500 0.019 0.000 1.384 119 K HN 0.330 nan 8.250 nan 0.000 0.465 120 S N 0.725 116.471 115.700 0.078 0.000 2.482 120 S HA 0.711 5.181 4.470 0.000 0.000 0.303 120 S C -1.749 172.932 174.600 0.136 0.000 1.091 120 S CA -0.664 57.597 58.200 0.101 0.000 1.057 120 S CB 0.511 63.746 63.200 0.058 0.000 1.031 120 S HN 0.401 nan 8.310 nan 0.000 0.485 121 L N 4.550 125.902 121.223 0.216 0.000 2.676 121 L HA 0.508 4.848 4.340 0.000 0.000 0.262 121 L C -0.794 176.277 176.870 0.336 0.000 0.932 121 L CA -0.052 54.922 54.840 0.223 0.000 0.932 121 L CB 1.407 43.620 42.059 0.257 0.000 1.355 121 L HN 0.737 nan 8.230 nan 0.000 0.421 122 K N 2.775 123.293 120.400 0.196 0.000 3.257 122 K HA -0.223 4.097 4.320 0.000 0.000 0.270 122 K C -0.038 176.828 176.600 0.444 0.000 0.984 122 K CA 0.756 57.187 56.287 0.240 0.000 0.739 122 K CB -0.794 31.727 32.500 0.034 0.000 1.351 122 K HN 0.741 nan 8.250 nan 0.000 0.463 123 K N 0.271 120.838 120.400 0.277 0.000 2.451 123 K HA 0.098 4.418 4.320 0.000 0.000 0.280 123 K C 1.277 178.012 176.600 0.225 0.000 1.020 123 K CA 1.351 57.760 56.287 0.202 0.000 1.008 123 K CB 0.089 32.653 32.500 0.107 0.000 0.917 123 K HN 0.527 nan 8.250 nan 0.000 0.478 124 G N 2.874 111.798 108.800 0.208 0.000 2.205 124 G HA2 -0.337 3.623 3.960 0.000 0.000 0.261 124 G HA3 -0.337 3.623 3.960 0.000 0.000 0.261 124 G C -0.093 174.976 174.900 0.282 0.000 0.980 124 G CA 0.452 45.666 45.100 0.190 0.000 0.632 124 G HN 0.722 nan 8.290 nan 0.000 0.533 125 Y N 1.664 122.146 120.300 0.304 0.000 2.385 125 Y HA 0.511 5.061 4.550 0.000 0.000 0.346 125 Y C 0.581 176.716 175.900 0.391 0.000 1.270 125 Y CA 1.161 59.441 58.100 0.300 0.000 1.472 125 Y CB 1.037 39.661 38.460 0.273 0.000 1.354 125 Y HN 0.089 nan 8.280 nan 0.000 0.611 126 T N 3.898 118.245 114.554 -0.346 0.000 2.879 126 T HA 0.378 4.728 4.350 0.000 0.000 0.290 126 T C -1.290 173.285 174.700 -0.209 0.000 0.993 126 T CA -0.635 61.428 62.100 -0.061 0.000 0.975 126 T CB 1.003 69.838 68.868 -0.055 0.000 0.981 126 T HN 0.442 nan 8.240 nan 0.000 0.439 127 V N 3.204 123.222 119.914 0.174 0.000 2.498 127 V HA 0.525 4.645 4.120 0.000 0.000 0.279 127 V C 1.234 177.428 176.094 0.168 0.000 1.048 127 V CA -0.437 61.971 62.300 0.179 0.000 0.967 127 V CB 1.275 33.180 31.823 0.136 0.000 0.988 127 V HN 1.032 nan 8.190 nan 0.000 0.473 128 G N 3.159 112.069 108.800 0.184 0.000 2.544 128 G HA2 0.391 4.351 3.960 0.000 0.000 0.242 128 G HA3 0.391 4.351 3.960 0.000 0.000 0.242 128 G C 0.780 175.828 174.900 0.247 0.000 1.247 128 G CA 0.251 45.457 45.100 0.177 0.000 0.840 128 G HN 1.049 nan 8.290 nan 0.000 0.578 129 A N 0.714 123.642 122.820 0.180 0.000 2.169 129 A HA 0.271 4.591 4.320 0.000 0.000 0.210 129 A C 1.169 178.836 177.584 0.138 0.000 1.168 129 A CA 0.173 52.322 52.037 0.187 0.000 0.813 129 A CB 0.095 19.183 19.000 0.148 0.000 0.861 129 A HN 0.612 nan 8.150 nan 0.000 0.481 130 E N 1.284 121.550 120.200 0.110 0.000 1.861 130 E HA 0.483 4.833 4.350 0.000 0.000 0.263 130 E C -0.620 176.081 176.600 0.168 0.000 1.137 130 E CA -0.294 56.165 56.400 0.100 0.000 0.944 130 E CB 0.099 29.817 29.700 0.030 0.000 1.092 130 E HN 0.413 nan 8.360 nan 0.000 0.420 131 A N 2.978 125.843 122.820 0.076 0.000 2.374 131 A HA 0.443 4.763 4.320 0.000 0.000 0.317 131 A C -0.618 176.796 177.584 -0.284 0.000 1.094 131 A CA -0.680 51.251 52.037 -0.175 0.000 0.765 131 A CB 2.062 20.560 19.000 -0.835 0.000 1.268 131 A HN 0.384 nan 8.150 nan 0.000 0.438 132 S N 1.802 117.152 115.700 -0.583 0.000 2.448 132 S HA 0.590 5.060 4.470 0.000 0.000 0.320 132 S C -0.623 173.666 174.600 -0.518 0.000 1.071 132 S CA -0.450 57.348 58.200 -0.671 0.000 1.113 132 S CB -0.463 62.067 63.200 -1.117 0.000 0.972 132 S HN 0.453 nan 8.310 nan 0.000 0.465 133 I N 6.332 126.676 120.570 -0.376 0.000 2.330 133 I HA 0.469 4.639 4.170 0.000 0.000 0.289 133 I C -0.470 175.503 176.117 -0.239 0.000 1.001 133 I CA -0.443 60.649 61.300 -0.347 0.000 1.193 133 I CB 1.198 39.066 38.000 -0.220 0.000 1.345 133 I HN 0.488 nan 8.210 nan 0.000 0.461 134 I N 6.820 127.217 120.570 -0.288 0.000 2.466 134 I HA 0.330 4.500 4.170 0.000 0.000 0.289 134 I C -0.975 175.040 176.117 -0.170 0.000 1.026 134 I CA -0.840 60.356 61.300 -0.172 0.000 1.078 134 I CB 2.235 40.118 38.000 -0.195 0.000 1.249 134 I HN 0.268 nan 8.210 nan 0.000 0.429 135 L N 4.949 126.144 121.223 -0.047 0.000 2.309 135 L HA 0.649 4.989 4.340 0.000 0.000 0.282 135 L C 0.947 177.716 176.870 -0.167 0.000 1.036 135 L CA 0.260 55.092 54.840 -0.012 0.000 0.806 135 L CB 1.000 43.176 42.059 0.195 0.000 1.220 135 L HN 0.891 nan 8.230 nan 0.000 0.429 136 G N 1.443 109.983 108.800 -0.434 0.000 2.232 136 G HA2 -0.154 3.806 3.960 0.000 0.000 0.226 136 G HA3 -0.154 3.806 3.960 0.000 0.000 0.226 136 G C 0.268 174.863 174.900 -0.507 0.000 0.996 136 G CA -0.336 44.232 45.100 -0.887 0.000 0.626 136 G HN 0.462 nan 8.290 nan 0.000 0.509 137 Q N -0.277 119.276 119.800 -0.411 0.000 2.456 137 Q HA 0.571 4.911 4.340 0.000 0.000 0.284 137 Q C -1.373 174.496 176.000 -0.218 0.000 1.061 137 Q CA -0.766 54.784 55.803 -0.423 0.000 0.799 137 Q CB 1.923 30.006 28.738 -1.091 0.000 1.445 137 Q HN 0.251 nan 8.270 nan 0.000 0.411 138 E N 1.713 121.901 120.200 -0.021 0.000 2.134 138 E HA 0.209 4.559 4.350 0.000 0.000 0.278 138 E C -1.037 175.665 176.600 0.169 0.000 0.959 138 E CA -0.364 56.091 56.400 0.092 0.000 0.783 138 E CB 1.036 30.846 29.700 0.184 0.000 1.095 138 E HN 0.427 nan 8.360 nan 0.000 0.399 139 Q N 2.798 122.664 119.800 0.110 0.000 2.304 139 Q HA 0.119 4.459 4.340 0.000 0.000 0.260 139 Q C -0.240 175.767 176.000 0.012 0.000 0.965 139 Q CA -0.043 55.815 55.803 0.093 0.000 0.898 139 Q CB 0.944 29.681 28.738 -0.001 0.000 1.196 139 Q HN 0.363 nan 8.270 nan 0.000 0.402 140 D N 0.224 120.606 120.400 -0.031 0.000 2.433 140 D HA 0.061 4.701 4.640 0.000 0.000 0.211 140 D C -0.144 176.121 176.300 -0.058 0.000 1.114 140 D CA 0.412 54.384 54.000 -0.047 0.000 0.837 140 D CB 0.723 41.494 40.800 -0.048 0.000 0.984 140 D HN 0.476 nan 8.370 nan 0.000 0.505 141 S N -0.878 114.773 115.700 -0.082 0.000 2.638 141 S HA 0.397 4.867 4.470 0.000 0.000 0.274 141 S C -0.654 173.931 174.600 -0.024 0.000 1.157 141 S CA -0.916 57.258 58.200 -0.044 0.000 0.826 141 S CB 1.156 64.311 63.200 -0.075 0.000 1.139 141 S HN -0.054 nan 8.310 nan 0.000 0.474 142 F N 2.348 122.241 119.950 -0.096 0.000 2.506 142 F HA 0.436 4.963 4.527 0.000 0.000 0.353 142 F C 1.498 177.235 175.800 -0.104 0.000 1.194 142 F CA 1.422 59.368 58.000 -0.089 0.000 1.048 142 F CB -0.792 38.166 39.000 -0.071 0.000 1.160 142 F HN 1.273 nan 8.300 nan 0.000 0.598 143 G N 2.803 111.357 108.800 -0.411 0.000 2.141 143 G HA2 0.033 3.993 3.960 0.000 0.000 0.231 143 G HA3 0.033 3.993 3.960 0.000 0.000 0.231 143 G C 0.220 174.925 174.900 -0.325 0.000 0.984 143 G CA -0.257 44.635 45.100 -0.348 0.000 0.660 143 G HN 1.503 nan 8.290 nan 0.000 0.525 144 G N -1.016 107.496 108.800 -0.481 0.000 2.500 144 G HA2 0.569 4.529 3.960 0.000 0.000 0.299 144 G HA3 0.569 4.529 3.960 0.000 0.000 0.299 144 G C -0.119 174.214 174.900 -0.946 0.000 1.242 144 G CA 0.432 44.878 45.100 -1.090 0.000 0.859 144 G HN 1.250 nan 8.290 nan 0.000 0.481 145 N N -0.565 117.639 118.700 -0.827 0.000 2.708 145 N HA -0.150 4.590 4.740 0.000 0.000 0.255 145 N C -0.497 174.833 175.510 -0.301 0.000 1.046 145 N CA 0.340 53.131 53.050 -0.431 0.000 0.715 145 N CB -0.947 37.403 38.487 -0.228 0.000 0.895 145 N HN 0.378 nan 8.380 nan 0.000 0.545 146 F N 0.990 120.891 119.950 -0.081 0.000 2.410 146 F HA 0.308 4.835 4.527 0.000 0.000 0.334 146 F C 1.320 177.105 175.800 -0.024 0.000 1.134 146 F CA -0.542 57.417 58.000 -0.068 0.000 1.227 146 F CB 0.534 39.484 39.000 -0.082 0.000 1.194 146 F HN 0.021 nan 8.300 nan 0.000 0.571 147 E N 0.221 120.543 120.200 0.202 0.000 2.171 147 E HA 0.337 4.687 4.350 0.000 0.000 0.271 147 E C 0.736 177.411 176.600 0.125 0.000 0.916 147 E CA -0.433 56.045 56.400 0.130 0.000 0.774 147 E CB 1.788 31.549 29.700 0.101 0.000 1.128 147 E HN 0.846 nan 8.360 nan 0.000 0.403 148 G N 1.426 110.289 108.800 0.105 0.000 2.448 148 G HA2 -0.229 3.731 3.960 0.000 0.000 0.218 148 G HA3 -0.229 3.731 3.960 0.000 0.000 0.218 148 G C 1.376 176.325 174.900 0.082 0.000 1.135 148 G CA 0.703 45.855 45.100 0.086 0.000 0.784 148 G HN 0.515 nan 8.290 nan 0.000 0.543 149 S N -0.700 115.054 115.700 0.092 0.000 2.603 149 S HA 0.086 4.556 4.470 0.000 0.000 0.229 149 S C 1.529 176.213 174.600 0.139 0.000 0.972 149 S CA 0.556 58.817 58.200 0.102 0.000 0.935 149 S CB 0.104 63.360 63.200 0.094 0.000 0.769 149 S HN 0.505 nan 8.310 nan 0.000 0.536 150 Q N 1.199 121.086 119.800 0.146 0.000 2.127 150 Q HA 0.212 4.553 4.340 0.000 0.000 0.222 150 Q C -0.120 175.953 176.000 0.122 0.000 0.794 150 Q CA -0.169 55.755 55.803 0.202 0.000 1.010 150 Q CB 1.183 30.103 28.738 0.303 0.000 1.170 150 Q HN 0.682 nan 8.270 nan 0.000 0.479 151 S N 0.228 115.961 115.700 0.055 0.000 2.603 151 S HA 0.382 4.853 4.470 0.000 0.000 0.268 151 S C -0.190 174.366 174.600 -0.073 0.000 1.317 151 S CA -0.740 57.436 58.200 -0.040 0.000 1.012 151 S CB 1.203 64.377 63.200 -0.043 0.000 0.926 151 S HN 0.252 nan 8.310 nan 0.000 0.539 152 L N 2.461 123.559 121.223 -0.208 0.000 2.275 152 L HA 0.596 4.936 4.340 0.000 0.000 0.288 152 L C -1.083 175.663 176.870 -0.207 0.000 1.046 152 L CA -0.322 54.366 54.840 -0.255 0.000 0.805 152 L CB 1.129 42.994 42.059 -0.324 0.000 1.193 152 L HN 0.615 nan 8.230 nan 0.000 0.426 153 V N 6.373 126.198 119.914 -0.147 0.000 2.334 153 V HA 0.951 5.071 4.120 0.000 0.000 0.281 153 V C 0.549 176.633 176.094 -0.018 0.000 1.016 153 V CA 0.398 62.684 62.300 -0.023 0.000 0.832 153 V CB 0.136 31.940 31.823 -0.031 0.000 0.999 153 V HN 1.113 nan 8.190 nan 0.000 0.439 154 G N 4.871 113.746 108.800 0.125 0.000 2.288 154 G HA2 0.097 4.057 3.960 0.000 0.000 0.227 154 G HA3 0.097 4.057 3.960 0.000 0.000 0.227 154 G C -1.901 173.193 174.900 0.324 0.000 1.339 154 G CA -0.673 44.501 45.100 0.123 0.000 1.057 154 G HN 0.542 nan 8.290 nan 0.000 0.470 155 D N -0.142 120.485 120.400 0.378 0.000 2.269 155 D HA 0.772 5.412 4.640 0.000 0.000 0.244 155 D C -0.296 176.410 176.300 0.677 0.000 0.992 155 D CA -0.081 54.235 54.000 0.528 0.000 0.894 155 D CB 2.422 43.507 40.800 0.475 0.000 1.248 155 D HN 0.709 nan 8.370 nan 0.000 0.468 156 I N -0.128 120.872 120.570 0.716 0.000 2.692 156 I HA 0.736 4.906 4.170 0.000 0.000 0.293 156 I C -0.841 175.617 176.117 0.569 0.000 1.200 156 I CA -0.187 61.493 61.300 0.634 0.000 1.036 156 I CB 1.607 39.914 38.000 0.511 0.000 1.258 156 I HN 0.507 nan 8.210 nan 0.000 0.421 157 G N 3.446 112.448 108.800 0.335 0.000 2.634 157 G HA2 0.220 4.180 3.960 0.000 0.000 0.309 157 G HA3 0.220 4.180 3.960 0.000 0.000 0.309 157 G C -0.848 173.612 174.900 -0.733 0.000 1.299 157 G CA -0.644 44.340 45.100 -0.194 0.000 0.798 157 G HN 0.651 nan 8.290 nan 0.000 0.490 158 N N -1.163 116.561 118.700 -1.626 0.000 2.716 158 N HA -0.154 4.586 4.740 0.000 0.000 0.250 158 N C 0.280 175.435 175.510 -0.592 0.000 1.033 158 N CA 0.976 53.401 53.050 -1.041 0.000 0.727 158 N CB -1.065 37.347 38.487 -0.125 0.000 0.950 158 N HN 0.537 nan 8.380 nan 0.000 0.541 159 V N 0.981 120.459 119.914 -0.728 0.000 2.470 159 V HA 0.236 4.356 4.120 0.000 0.000 0.276 159 V C 0.679 176.882 176.094 0.182 0.000 1.040 159 V CA -0.198 62.070 62.300 -0.054 0.000 1.008 159 V CB 1.128 33.094 31.823 0.239 0.000 0.990 159 V HN 0.226 nan 8.190 nan 0.000 0.477 160 N N 4.945 123.687 118.700 0.069 0.000 2.277 160 N HA 0.621 5.361 4.740 0.000 0.000 0.286 160 N C -1.113 174.303 175.510 -0.157 0.000 1.140 160 N CA -0.651 52.362 53.050 -0.061 0.000 0.799 160 N CB 2.911 41.303 38.487 -0.157 0.000 1.596 160 N HN 0.612 nan 8.380 nan 0.000 0.473 161 M N 1.312 120.734 119.600 -0.297 0.000 2.386 161 M HA 0.480 4.960 4.480 0.000 0.000 0.293 161 M C -1.813 174.385 176.300 -0.170 0.000 1.120 161 M CA -0.561 54.706 55.300 -0.055 0.000 0.909 161 M CB 2.431 35.090 32.600 0.098 0.000 1.661 161 M HN 0.493 nan 8.290 nan 0.000 0.452 162 W N 2.199 123.477 121.300 -0.037 0.000 2.719 162 W HA 0.290 4.950 4.660 0.000 0.000 0.352 162 W C 0.011 176.533 176.519 0.006 0.000 1.085 162 W CA -0.560 56.719 57.345 -0.111 0.000 1.187 162 W CB 1.533 30.645 29.460 -0.581 0.000 1.417 162 W HN 0.701 nan 8.180 nan 0.000 0.557 163 D N -0.101 120.518 120.400 0.366 0.000 2.336 163 D HA 0.080 4.720 4.640 0.000 0.000 0.228 163 D C -0.265 176.302 176.300 0.445 0.000 1.120 163 D CA 0.068 54.305 54.000 0.395 0.000 0.839 163 D CB -0.573 40.444 40.800 0.361 0.000 0.932 163 D HN 0.137 nan 8.370 nan 0.000 0.509 164 F N -2.256 117.847 119.950 0.254 0.000 2.692 164 F HA 0.665 5.192 4.527 0.000 0.000 0.320 164 F C -0.977 174.841 175.800 0.030 0.000 1.123 164 F CA -1.862 56.209 58.000 0.118 0.000 0.961 164 F CB 0.833 39.882 39.000 0.082 0.000 1.383 164 F HN -0.309 nan 8.300 nan 0.000 0.483 165 V N 3.274 123.242 119.914 0.091 0.000 2.432 165 V HA 0.214 4.335 4.120 0.000 0.000 0.271 165 V C -0.022 175.990 176.094 -0.137 0.000 1.046 165 V CA -0.464 61.769 62.300 -0.112 0.000 0.945 165 V CB 0.665 32.440 31.823 -0.080 0.000 0.992 165 V HN 0.529 nan 8.190 nan 0.000 0.471 166 L N 5.327 126.288 121.223 -0.437 0.000 2.453 166 L HA 0.186 4.526 4.340 0.000 0.000 0.272 166 L C 0.983 177.675 176.870 -0.297 0.000 1.182 166 L CA 0.824 55.382 54.840 -0.469 0.000 0.858 166 L CB 1.021 42.590 42.059 -0.817 0.000 1.120 166 L HN 0.922 nan 8.230 nan 0.000 0.474 167 S N 4.019 119.598 115.700 -0.201 0.000 2.603 167 S HA 0.334 4.804 4.470 0.000 0.000 0.268 167 S C -1.784 172.671 174.600 -0.242 0.000 1.317 167 S CA -0.969 57.143 58.200 -0.146 0.000 1.012 167 S CB 0.622 63.774 63.200 -0.079 0.000 0.926 167 S HN 0.524 nan 8.310 nan 0.000 0.539 168 P HA -0.100 nan 4.420 nan 0.000 0.216 168 P C 0.775 177.945 177.300 -0.216 0.000 1.150 168 P CA 1.254 64.258 63.100 -0.161 0.000 0.843 168 P CB -0.028 31.771 31.700 0.165 0.000 0.787 169 D N -0.471 119.853 120.400 -0.126 0.000 2.117 169 D HA -0.138 4.502 4.640 0.000 0.000 0.198 169 D C 1.847 178.053 176.300 -0.155 0.000 0.982 169 D CA 1.068 55.006 54.000 -0.103 0.000 0.828 169 D CB -0.303 40.465 40.800 -0.053 0.000 0.967 169 D HN 0.340 nan 8.370 nan 0.000 0.464 170 E N 0.623 120.702 120.200 -0.201 0.000 2.051 170 E HA -0.110 4.240 4.350 0.000 0.000 0.192 170 E C 2.395 178.773 176.600 -0.369 0.000 0.991 170 E CA 0.474 56.731 56.400 -0.238 0.000 0.799 170 E CB -0.034 29.512 29.700 -0.257 0.000 0.748 170 E HN 0.263 nan 8.360 nan 0.000 0.449 171 I N 1.686 121.927 120.570 -0.548 0.000 2.264 171 I HA -0.297 3.873 4.170 0.000 0.000 0.248 171 I C 2.508 178.343 176.117 -0.469 0.000 1.111 171 I CA 0.807 61.682 61.300 -0.708 0.000 1.382 171 I CB -0.348 36.885 38.000 -1.280 0.000 1.060 171 I HN 0.217 nan 8.210 nan 0.000 0.418 172 N N 0.576 119.065 118.700 -0.351 0.000 2.084 172 N HA -0.211 4.529 4.740 0.000 0.000 0.190 172 N C 1.986 177.455 175.510 -0.068 0.000 1.030 172 N CA 2.355 55.322 53.050 -0.139 0.000 0.849 172 N CB -0.014 38.434 38.487 -0.065 0.000 1.012 172 N HN 0.431 nan 8.380 nan 0.000 0.423 173 T N -0.451 114.053 114.554 -0.084 0.000 2.788 173 T HA -0.063 4.287 4.350 0.000 0.000 0.268 173 T C 2.227 176.915 174.700 -0.019 0.000 1.044 173 T CA 0.880 62.966 62.100 -0.024 0.000 1.139 173 T CB -0.552 68.323 68.868 0.013 0.000 0.867 173 T HN 0.202 nan 8.240 nan 0.000 0.454 174 I N -0.130 120.364 120.570 -0.127 0.000 2.208 174 I HA -0.125 4.045 4.170 0.000 0.000 0.245 174 I C 2.474 178.493 176.117 -0.164 0.000 1.097 174 I CA 1.923 63.094 61.300 -0.214 0.000 1.363 174 I CB -0.477 37.241 38.000 -0.470 0.000 1.051 174 I HN 0.254 nan 8.210 nan 0.000 0.413 175 Y N 0.874 120.979 120.300 -0.324 0.000 2.263 175 Y HA -0.145 4.405 4.550 0.000 0.000 0.292 175 Y C 2.137 177.897 175.900 -0.234 0.000 1.130 175 Y CA 1.323 59.162 58.100 -0.434 0.000 1.179 175 Y CB 0.027 38.272 38.460 -0.357 0.000 0.998 175 Y HN -0.016 nan 8.280 nan 0.000 0.532 176 L N -0.320 120.778 121.223 -0.207 0.000 2.478 176 L HA 0.184 4.524 4.340 0.000 0.000 0.223 176 L C 1.905 178.693 176.870 -0.136 0.000 1.140 176 L CA 1.571 56.284 54.840 -0.212 0.000 0.842 176 L CB -1.137 40.884 42.059 -0.062 0.000 0.953 176 L HN 0.590 nan 8.230 nan 0.000 0.452 177 G N -1.537 107.224 108.800 -0.064 0.000 2.201 177 G HA2 -0.197 3.763 3.960 0.000 0.000 0.212 177 G HA3 -0.197 3.763 3.960 0.000 0.000 0.212 177 G C 0.861 175.823 174.900 0.104 0.000 0.994 177 G CA 0.004 45.122 45.100 0.031 0.000 0.644 177 G HN 0.601 nan 8.290 nan 0.000 0.508 178 G N 0.627 109.488 108.800 0.102 0.000 2.785 178 G HA2 0.424 4.384 3.960 0.000 0.000 0.256 178 G HA3 0.424 4.384 3.960 0.000 0.000 0.256 178 G C -1.645 173.385 174.900 0.217 0.000 1.248 178 G CA 0.279 45.454 45.100 0.126 0.000 0.914 178 G HN 0.377 nan 8.290 nan 0.000 0.580 179 P HA 0.560 nan 4.420 nan 0.000 0.282 179 P C -0.779 176.661 177.300 0.234 0.000 1.249 179 P CA -0.303 62.837 63.100 0.065 0.000 0.806 179 P CB 0.935 32.656 31.700 0.036 0.000 0.984 180 F N -2.317 117.713 119.950 0.134 0.000 2.770 180 F HA 0.647 5.174 4.527 0.000 0.000 0.313 180 F C -1.458 174.465 175.800 0.205 0.000 1.154 180 F CA -1.078 57.044 58.000 0.204 0.000 0.923 180 F CB 0.788 39.963 39.000 0.291 0.000 1.301 180 F HN 0.260 nan 8.300 nan 0.000 0.449 181 S N 0.755 116.734 115.700 0.464 0.000 2.789 181 S HA 0.732 5.202 4.470 0.000 0.000 0.286 181 S C -3.271 171.508 174.600 0.298 0.000 1.153 181 S CA -1.284 57.080 58.200 0.274 0.000 1.084 181 S CB 1.215 64.508 63.200 0.156 0.000 1.036 181 S HN 0.529 nan 8.310 nan 0.000 0.484 182 P HA 0.359 nan 4.420 nan 0.000 0.278 182 P C -0.080 177.057 177.300 -0.272 0.000 1.238 182 P CA -0.606 62.025 63.100 -0.782 0.000 0.794 182 P CB 0.513 31.580 31.700 -1.054 0.000 0.955 183 N N 0.698 119.295 118.700 -0.172 0.000 2.204 183 N HA 0.065 4.805 4.740 0.000 0.000 0.219 183 N C 0.192 175.738 175.510 0.059 0.000 1.151 183 N CA -0.101 52.980 53.050 0.051 0.000 0.867 183 N CB -0.221 38.395 38.487 0.214 0.000 1.043 183 N HN 0.139 nan 8.380 nan 0.000 0.516 184 V N -0.768 119.142 119.914 -0.006 0.000 3.278 184 V HA 0.365 4.485 4.120 0.000 0.000 0.215 184 V C -0.413 175.722 176.094 0.067 0.000 1.287 184 V CA 0.261 62.605 62.300 0.073 0.000 1.302 184 V CB 0.129 32.031 31.823 0.131 0.000 1.228 184 V HN 0.035 nan 8.190 nan 0.000 0.523 185 L N 2.040 123.279 121.223 0.025 0.000 2.341 185 L HA 0.597 4.937 4.340 0.000 0.000 0.278 185 L C -0.655 176.227 176.870 0.021 0.000 1.005 185 L CA -0.059 54.833 54.840 0.086 0.000 0.818 185 L CB 1.332 43.507 42.059 0.192 0.000 1.259 185 L HN 0.190 nan 8.230 nan 0.000 0.418 186 N N 1.814 120.567 118.700 0.088 0.000 2.491 186 N HA 0.090 4.830 4.740 0.000 0.000 0.274 186 N C 0.464 176.099 175.510 0.209 0.000 1.023 186 N CA -0.499 52.612 53.050 0.101 0.000 0.902 186 N CB 1.115 39.627 38.487 0.041 0.000 1.267 186 N HN 0.695 nan 8.380 nan 0.000 0.503 187 W N 3.697 125.043 121.300 0.076 0.000 2.364 187 W HA -0.108 4.552 4.660 -0.000 0.000 0.281 187 W C 0.691 177.246 176.519 0.061 0.000 1.219 187 W CA 0.777 58.179 57.345 0.095 0.000 1.220 187 W CB 0.443 29.986 29.460 0.139 0.000 1.127 187 W HN 0.562 nan 8.180 nan 0.000 0.556 188 R N -0.449 120.117 120.500 0.111 0.000 2.297 188 R HA 0.112 4.452 4.340 0.000 0.000 0.197 188 R C 0.406 176.688 176.300 -0.029 0.000 0.943 188 R CA 0.643 56.744 56.100 0.002 0.000 1.038 188 R CB 0.207 30.511 30.300 0.007 0.000 0.957 188 R HN -0.043 nan 8.270 nan 0.000 0.484 189 A N 0.817 123.632 122.820 -0.009 0.000 3.409 189 A HA 0.250 4.570 4.320 0.000 0.000 0.282 189 A C -1.329 176.270 177.584 0.024 0.000 1.064 189 A CA -0.600 51.437 52.037 -0.002 0.000 0.889 189 A CB 0.288 19.294 19.000 0.010 0.000 1.251 189 A HN 0.101 nan 8.150 nan 0.000 0.538 190 L N 0.974 122.203 121.223 0.010 0.000 2.275 190 L HA 0.512 4.852 4.340 0.000 0.000 0.288 190 L C -0.164 176.809 176.870 0.172 0.000 1.046 190 L CA 0.150 55.041 54.840 0.085 0.000 0.805 190 L CB 0.959 42.998 42.059 -0.033 0.000 1.193 190 L HN 0.372 nan 8.230 nan 0.000 0.426 191 K N 6.354 126.849 120.400 0.159 0.000 2.281 191 K HA 0.451 4.771 4.320 0.000 0.000 0.272 191 K C -1.480 175.231 176.600 0.184 0.000 1.048 191 K CA -0.438 55.910 56.287 0.102 0.000 0.898 191 K CB 1.020 33.550 32.500 0.049 0.000 1.128 191 K HN 0.588 nan 8.250 nan 0.000 0.460 192 Y N -0.777 119.539 120.300 0.027 0.000 2.644 192 Y HA 0.556 5.106 4.550 0.000 0.000 0.338 192 Y C -1.155 174.737 175.900 -0.014 0.000 1.119 192 Y CA -1.338 56.777 58.100 0.026 0.000 1.060 192 Y CB 1.669 40.174 38.460 0.075 0.000 1.294 192 Y HN 0.454 nan 8.280 nan 0.000 0.472 193 E N 1.593 121.846 120.200 0.089 0.000 2.275 193 E HA 0.618 4.968 4.350 0.000 0.000 0.270 193 E C -2.013 174.565 176.600 -0.037 0.000 0.882 193 E CA -0.906 55.468 56.400 -0.044 0.000 0.758 193 E CB 2.541 32.213 29.700 -0.048 0.000 1.195 193 E HN 0.680 nan 8.360 nan 0.000 0.419 194 V N 3.299 123.161 119.914 -0.087 0.000 2.532 194 V HA 0.384 4.504 4.120 0.000 0.000 0.295 194 V C -0.400 175.503 176.094 -0.319 0.000 1.041 194 V CA -0.566 61.610 62.300 -0.207 0.000 0.926 194 V CB 1.641 33.385 31.823 -0.132 0.000 0.992 194 V HN 0.683 nan 8.190 nan 0.000 0.457 195 Q N 1.877 121.374 119.800 -0.506 0.000 2.285 195 Q HA 0.649 4.989 4.340 0.000 0.000 0.269 195 Q C -0.028 175.759 176.000 -0.355 0.000 1.030 195 Q CA 0.775 56.281 55.803 -0.496 0.000 0.788 195 Q CB 1.768 29.974 28.738 -0.885 0.000 1.266 195 Q HN 1.245 nan 8.270 nan 0.000 0.438 196 G N 2.824 111.497 108.800 -0.211 0.000 2.542 196 G HA2 -0.270 3.690 3.960 0.000 0.000 0.235 196 G HA3 -0.270 3.690 3.960 0.000 0.000 0.235 196 G C -0.686 174.082 174.900 -0.220 0.000 1.286 196 G CA -0.118 44.897 45.100 -0.141 0.000 0.904 196 G HN 0.596 nan 8.290 nan 0.000 0.577 197 E N 0.146 120.242 120.200 -0.175 0.000 1.892 197 E HA 0.510 4.860 4.350 0.000 0.000 0.271 197 E C -0.121 176.203 176.600 -0.459 0.000 1.146 197 E CA -0.036 56.194 56.400 -0.284 0.000 1.096 197 E CB 0.153 29.831 29.700 -0.036 0.000 1.155 197 E HN 0.700 nan 8.360 nan 0.000 0.458 198 V N 4.142 123.603 119.914 -0.756 0.000 2.588 198 V HA 0.523 4.643 4.120 0.000 0.000 0.304 198 V C -0.600 174.983 176.094 -0.851 0.000 1.042 198 V CA -0.806 61.041 62.300 -0.755 0.000 0.877 198 V CB 1.105 32.543 31.823 -0.642 0.000 0.996 198 V HN 0.309 nan 8.190 nan 0.000 0.425 199 F N 0.694 120.551 119.950 -0.155 0.000 2.579 199 F HA 0.674 5.201 4.527 0.000 0.000 0.324 199 F C 0.504 176.314 175.800 0.017 0.000 1.058 199 F CA -0.773 57.200 58.000 -0.044 0.000 0.944 199 F CB 2.207 41.179 39.000 -0.047 0.000 1.245 199 F HN 0.268 nan 8.300 nan 0.000 0.477 200 T N 2.966 117.650 114.554 0.217 0.000 2.772 200 T HA 0.477 4.827 4.350 0.000 0.000 0.288 200 T C -0.458 174.264 174.700 0.037 0.000 0.994 200 T CA -0.804 61.343 62.100 0.078 0.000 0.951 200 T CB 0.640 69.529 68.868 0.034 0.000 0.933 200 T HN 0.234 nan 8.240 nan 0.000 0.447 201 K N 2.896 123.288 120.400 -0.014 0.000 2.444 201 K HA 0.555 4.875 4.320 0.000 0.000 0.252 201 K C -2.949 173.594 176.600 -0.095 0.000 0.993 201 K CA -2.667 53.593 56.287 -0.046 0.000 0.847 201 K CB 1.410 33.883 32.500 -0.045 0.000 1.340 201 K HN 0.173 nan 8.250 nan 0.000 0.446 202 P HA -0.020 nan 4.420 nan 0.000 0.266 202 P C -0.470 176.680 177.300 -0.251 0.000 1.195 202 P CA 0.047 63.059 63.100 -0.145 0.000 0.768 202 P CB 0.288 31.915 31.700 -0.121 0.000 0.838 203 Q N 2.392 121.974 119.800 -0.362 0.000 2.392 203 Q HA 0.128 4.468 4.340 0.000 0.000 0.262 203 Q C 0.123 175.690 176.000 -0.723 0.000 1.003 203 Q CA -0.190 55.150 55.803 -0.772 0.000 0.888 203 Q CB 0.409 28.522 28.738 -1.041 0.000 1.260 203 Q HN 0.396 nan 8.270 nan 0.000 0.435 204 L N 0.281 120.983 121.223 -0.868 0.000 2.446 204 L HA 0.117 4.457 4.340 0.000 0.000 0.219 204 L C 0.350 177.050 176.870 -0.283 0.000 1.116 204 L CA -0.124 54.475 54.840 -0.401 0.000 0.844 204 L CB -0.209 41.775 42.059 -0.124 0.000 0.970 204 L HN 0.705 nan 8.230 nan 0.000 0.457 205 W N -0.208 120.991 121.300 -0.168 0.000 2.359 205 W HA 0.587 5.247 4.660 0.000 0.000 0.344 205 W C -2.330 174.061 176.519 -0.212 0.000 1.170 205 W CA -2.844 54.352 57.345 -0.249 0.000 1.296 205 W CB -1.305 27.882 29.460 -0.456 0.000 1.197 205 W HN -0.337 nan 8.180 nan 0.000 0.618 206 P HA 0.000 nan 4.420 nan 0.000 0.216 206 P CA 0.000 63.107 63.100 0.011 0.000 0.800 206 P CB 0.000 31.695 31.700 -0.008 0.000 0.726