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 2zjv_1_E DATA FIRST_RESID 0 DATA SEQUENCE AADRADILYN IRQTSRPDVI PTQRDRPVAV SVSLKFINIL EVNEITNEVD DATA SEQUENCE VVFWQQTTWS DRTLAWDSSH SPDQVSVPIS SLWVPDLAAY NAISKPEVLT DATA SEQUENCE PQLARVVSDG EVLYMPSIRQ RFScDVSGVD TESGATcRIK IGSWTHHSRE DATA SEQUENCE ISVDPTTENS DDSEYFSQYS RFEILDVTQK KNSVTYSCCP EAYEDVEVSL DATA SEQUENCE NFRKKGRS 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.614 177.584 0.050 0.000 1.274 0 A CA 0.000 52.091 52.037 0.090 0.000 0.836 0 A CB 0.000 19.110 19.000 0.182 0.000 0.831 1 A N 0.202 123.055 122.820 0.054 0.000 2.386 1 A HA 0.720 5.040 4.320 -0.000 0.000 0.308 1 A C -0.927 176.653 177.584 -0.007 0.000 1.128 1 A CA 0.283 52.324 52.037 0.005 0.000 0.789 1 A CB 0.702 19.690 19.000 -0.019 0.000 1.325 1 A HN 0.962 nan 8.150 nan 0.000 0.437 2 D N -0.684 119.693 120.400 -0.037 0.000 2.487 2 D HA 0.438 5.078 4.640 -0.000 0.000 0.262 2 D C 0.736 176.989 176.300 -0.078 0.000 1.130 2 D CA -0.776 53.200 54.000 -0.039 0.000 1.038 2 D CB 0.577 41.356 40.800 -0.035 0.000 1.142 2 D HN 0.398 nan 8.370 nan 0.000 0.575 3 R N -0.358 120.103 120.500 -0.065 0.000 2.159 3 R HA -0.091 4.249 4.340 -0.000 0.000 0.237 3 R C 1.857 178.096 176.300 -0.102 0.000 1.131 3 R CA 1.269 57.314 56.100 -0.092 0.000 0.982 3 R CB -0.476 29.793 30.300 -0.051 0.000 0.868 3 R HN 0.585 nan 8.270 nan 0.000 0.453 4 A N 1.205 123.981 122.820 -0.073 0.000 1.968 4 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 4 A C 1.468 179.020 177.584 -0.053 0.000 1.169 4 A CA 1.330 53.333 52.037 -0.056 0.000 0.638 4 A CB -0.099 18.870 19.000 -0.051 0.000 0.812 4 A HN 0.143 nan 8.150 nan 0.000 0.446 5 D N 0.193 120.545 120.400 -0.081 0.000 2.123 5 D HA -0.079 4.560 4.640 -0.000 0.000 0.200 5 D C 1.902 178.136 176.300 -0.110 0.000 0.976 5 D CA 1.043 55.003 54.000 -0.068 0.000 0.831 5 D CB -0.291 40.461 40.800 -0.081 0.000 0.974 5 D HN 0.507 nan 8.370 nan 0.000 0.469 6 I N 0.730 121.139 120.570 -0.268 0.000 2.179 6 I HA -0.246 3.924 4.170 -0.000 0.000 0.242 6 I C 2.410 178.328 176.117 -0.332 0.000 1.088 6 I CA 0.589 61.575 61.300 -0.522 0.000 1.357 6 I CB -0.147 37.350 38.000 -0.838 0.000 1.051 6 I HN 0.008 nan 8.210 nan 0.000 0.409 7 L N 0.201 121.310 121.223 -0.190 0.000 2.056 7 L HA -0.255 4.085 4.340 -0.000 0.000 0.207 7 L C 2.479 179.326 176.870 -0.039 0.000 1.078 7 L CA 1.847 56.625 54.840 -0.103 0.000 0.749 7 L CB -1.022 41.003 42.059 -0.057 0.000 0.901 7 L HN 0.230 nan 8.230 nan 0.000 0.433 8 Y N 0.716 120.949 120.300 -0.112 0.000 2.181 8 Y HA -0.277 4.273 4.550 -0.000 0.000 0.288 8 Y C 2.284 178.144 175.900 -0.068 0.000 1.146 8 Y CA 2.316 60.370 58.100 -0.076 0.000 1.164 8 Y CB -0.545 37.874 38.460 -0.069 0.000 0.982 8 Y HN 0.437 nan 8.280 nan 0.000 0.515 9 N N -0.216 118.457 118.700 -0.045 0.000 2.120 9 N HA -0.205 4.535 4.740 -0.000 0.000 0.188 9 N C 1.670 177.105 175.510 -0.126 0.000 1.024 9 N CA 1.309 54.300 53.050 -0.098 0.000 0.852 9 N CB -0.100 38.362 38.487 -0.041 0.000 1.003 9 N HN 0.227 nan 8.380 nan 0.000 0.424 10 I N 1.359 121.864 120.570 -0.108 0.000 2.069 10 I HA -0.257 3.913 4.170 -0.000 0.000 0.237 10 I C 2.208 178.276 176.117 -0.081 0.000 1.053 10 I CA 1.449 62.713 61.300 -0.060 0.000 1.311 10 I CB -1.035 36.935 38.000 -0.051 0.000 1.030 10 I HN 0.085 nan 8.210 nan 0.000 0.398 11 R N 0.370 120.795 120.500 -0.124 0.000 2.261 11 R HA -0.167 4.173 4.340 -0.000 0.000 0.236 11 R C 2.201 178.393 176.300 -0.179 0.000 1.141 11 R CA 0.943 56.963 56.100 -0.134 0.000 1.001 11 R CB -0.030 30.182 30.300 -0.147 0.000 0.866 11 R HN 0.462 nan 8.270 nan 0.000 0.468 12 Q N -1.567 118.089 119.800 -0.240 0.000 2.165 12 Q HA -0.002 4.338 4.340 -0.000 0.000 0.197 12 Q C 1.725 177.664 176.000 -0.102 0.000 0.952 12 Q CA 1.897 57.567 55.803 -0.222 0.000 0.848 12 Q CB 0.337 28.895 28.738 -0.300 0.000 0.931 12 Q HN 0.473 nan 8.270 nan 0.000 0.470 13 T N -3.149 111.366 114.554 -0.065 0.000 3.040 13 T HA 0.176 4.526 4.350 -0.000 0.000 0.250 13 T C 0.954 175.659 174.700 0.007 0.000 1.058 13 T CA -0.107 61.983 62.100 -0.017 0.000 0.988 13 T CB 0.390 69.263 68.868 0.008 0.000 0.993 13 T HN -0.058 nan 8.240 nan 0.000 0.519 14 S N 1.425 117.129 115.700 0.007 0.000 2.584 14 S HA 0.485 4.955 4.470 -0.000 0.000 0.273 14 S C -0.158 174.467 174.600 0.043 0.000 1.311 14 S CA -0.794 57.431 58.200 0.043 0.000 1.034 14 S CB 0.198 63.429 63.200 0.052 0.000 0.939 14 S HN 0.301 nan 8.310 nan 0.000 0.513 15 R N 4.073 124.618 120.500 0.076 0.000 2.629 15 R HA 0.243 4.583 4.340 -0.000 0.000 0.277 15 R C -2.197 174.192 176.300 0.148 0.000 1.637 15 R CA -1.744 54.403 56.100 0.078 0.000 1.663 15 R CB 0.768 31.097 30.300 0.049 0.000 1.228 15 R HN 0.541 nan 8.270 nan 0.000 0.632 16 P HA -0.167 nan 4.420 nan 0.000 0.219 16 P C 0.006 177.449 177.300 0.239 0.000 1.144 16 P CA 1.257 64.467 63.100 0.184 0.000 0.806 16 P CB 0.444 32.191 31.700 0.078 0.000 0.771 17 D N -0.766 119.751 120.400 0.196 0.000 2.368 17 D HA 0.149 4.789 4.640 -0.000 0.000 0.218 17 D C 0.081 176.524 176.300 0.237 0.000 1.112 17 D CA 0.080 54.204 54.000 0.207 0.000 0.834 17 D CB 0.789 41.656 40.800 0.113 0.000 0.953 17 D HN 0.077 nan 8.370 nan 0.000 0.505 18 V N 1.834 121.883 119.914 0.225 0.000 2.531 18 V HA 0.290 4.410 4.120 -0.000 0.000 0.301 18 V C 0.148 176.100 176.094 -0.237 0.000 1.034 18 V CA -1.078 61.254 62.300 0.052 0.000 0.865 18 V CB 2.874 34.701 31.823 0.007 0.000 0.995 18 V HN 0.014 nan 8.190 nan 0.000 0.424 19 I N 7.405 127.711 120.570 -0.441 0.000 2.533 19 I HA 0.266 4.436 4.170 -0.000 0.000 0.284 19 I C -1.500 174.184 176.117 -0.722 0.000 1.109 19 I CA -1.676 58.939 61.300 -1.141 0.000 1.412 19 I CB 1.691 39.216 38.000 -0.791 0.000 1.396 19 I HN 0.506 nan 8.210 nan 0.000 0.543 20 P HA 0.031 nan 4.420 nan 0.000 0.238 20 P C -0.472 176.662 177.300 -0.278 0.000 1.729 20 P CA -0.192 62.696 63.100 -0.353 0.000 1.055 20 P CB -0.869 30.704 31.700 -0.210 0.000 1.980 21 T N 1.805 116.209 114.554 -0.249 0.000 2.754 21 T HA 0.032 4.382 4.350 -0.000 0.000 0.282 21 T C 0.435 175.076 174.700 -0.097 0.000 0.923 21 T CA 0.316 62.318 62.100 -0.164 0.000 1.164 21 T CB -0.053 68.741 68.868 -0.124 0.000 0.873 21 T HN 0.242 nan 8.240 nan 0.000 0.537 22 Q N 4.072 123.828 119.800 -0.073 0.000 2.296 22 Q HA 0.262 4.602 4.340 -0.000 0.000 0.262 22 Q C 0.925 176.907 176.000 -0.031 0.000 0.981 22 Q CA -0.051 55.728 55.803 -0.041 0.000 0.905 22 Q CB 0.315 29.038 28.738 -0.025 0.000 1.186 22 Q HN 0.554 nan 8.270 nan 0.000 0.399 23 R N 2.684 123.169 120.500 -0.024 0.000 3.835 23 R HA -0.251 4.089 4.340 -0.000 0.000 0.455 23 R C -0.609 175.679 176.300 -0.020 0.000 0.241 23 R CA 1.946 58.035 56.100 -0.017 0.000 1.439 23 R CB -1.330 28.963 30.300 -0.012 0.000 0.987 23 R HN 0.867 nan 8.270 nan 0.000 0.570 24 D N 1.126 121.518 120.400 -0.014 0.000 2.696 24 D HA 0.189 4.829 4.640 -0.000 0.000 0.269 24 D C -0.366 175.929 176.300 -0.009 0.000 1.319 24 D CA 0.025 54.017 54.000 -0.012 0.000 0.826 24 D CB 0.161 40.958 40.800 -0.006 0.000 1.086 24 D HN 0.290 nan 8.370 nan 0.000 0.481 25 R N -0.035 120.456 120.500 -0.014 0.000 2.604 25 R HA 0.645 4.985 4.340 -0.000 0.000 0.287 25 R C -2.623 173.665 176.300 -0.020 0.000 0.970 25 R CA -1.575 54.520 56.100 -0.008 0.000 0.946 25 R CB 1.098 31.396 30.300 -0.004 0.000 1.127 25 R HN -0.163 nan 8.270 nan 0.000 0.473 26 P HA -0.057 nan 4.420 nan 0.000 0.270 26 P C -0.287 176.994 177.300 -0.031 0.000 1.227 26 P CA -0.339 62.748 63.100 -0.022 0.000 0.788 26 P CB 0.566 32.272 31.700 0.011 0.000 0.926 27 V N 0.886 120.763 119.914 -0.063 0.000 2.498 27 V HA 0.301 4.421 4.120 -0.000 0.000 0.279 27 V C 1.032 177.155 176.094 0.047 0.000 1.048 27 V CA -0.438 61.838 62.300 -0.040 0.000 0.967 27 V CB 0.476 32.200 31.823 -0.164 0.000 0.988 27 V HN 0.690 nan 8.190 nan 0.000 0.473 28 A N 5.523 128.400 122.820 0.095 0.000 2.671 28 A HA 0.515 4.834 4.320 -0.000 0.000 0.306 28 A C -0.143 177.559 177.584 0.196 0.000 1.473 28 A CA -0.242 51.868 52.037 0.122 0.000 1.155 28 A CB -0.340 18.721 19.000 0.101 0.000 1.123 28 A HN 0.663 nan 8.150 nan 0.000 0.545 29 V N 2.898 122.925 119.914 0.189 0.000 2.385 29 V HA 0.206 4.326 4.120 -0.000 0.000 0.269 29 V C 0.662 176.879 176.094 0.206 0.000 1.043 29 V CA -0.016 62.431 62.300 0.244 0.000 0.906 29 V CB 1.108 33.028 31.823 0.161 0.000 0.995 29 V HN 0.760 nan 8.190 nan 0.000 0.467 30 S N 4.193 120.033 115.700 0.234 0.000 2.480 30 S HA 0.664 5.134 4.470 -0.000 0.000 0.286 30 S C -0.313 174.393 174.600 0.177 0.000 1.180 30 S CA -0.465 57.839 58.200 0.174 0.000 1.075 30 S CB 1.337 64.625 63.200 0.148 0.000 0.996 30 S HN 0.514 nan 8.310 nan 0.000 0.487 31 V N 2.633 122.628 119.914 0.135 0.000 2.638 31 V HA 0.761 4.881 4.120 -0.000 0.000 0.306 31 V C -0.294 175.848 176.094 0.080 0.000 1.052 31 V CA -0.686 61.685 62.300 0.118 0.000 0.885 31 V CB 1.821 33.711 31.823 0.111 0.000 0.999 31 V HN 0.739 nan 8.190 nan 0.000 0.424 32 S N 4.703 120.445 115.700 0.069 0.000 2.614 32 S HA 0.697 5.166 4.470 -0.000 0.000 0.275 32 S C -1.156 173.448 174.600 0.006 0.000 1.161 32 S CA -0.548 57.675 58.200 0.039 0.000 0.969 32 S CB 0.926 64.166 63.200 0.067 0.000 1.059 32 S HN 0.631 nan 8.310 nan 0.000 0.482 33 L N 4.704 125.857 121.223 -0.116 0.000 2.292 33 L HA 0.577 4.917 4.340 -0.000 0.000 0.284 33 L C 0.016 176.712 176.870 -0.290 0.000 1.065 33 L CA -0.778 53.890 54.840 -0.286 0.000 0.806 33 L CB 1.022 42.618 42.059 -0.772 0.000 1.175 33 L HN 0.451 nan 8.230 nan 0.000 0.431 34 K N 4.311 124.642 120.400 -0.115 0.000 2.354 34 K HA 0.353 4.673 4.320 -0.000 0.000 0.257 34 K C -0.770 175.744 176.600 -0.144 0.000 1.062 34 K CA -0.463 55.820 56.287 -0.006 0.000 0.971 34 K CB 0.789 33.450 32.500 0.268 0.000 1.305 34 K HN 0.236 nan 8.250 nan 0.000 0.449 35 F N 3.133 123.128 119.950 0.075 0.000 2.541 35 F HA -0.013 4.514 4.527 -0.000 0.000 0.378 35 F C 1.711 177.585 175.800 0.123 0.000 1.068 35 F CA -0.045 58.027 58.000 0.120 0.000 1.199 35 F CB 0.310 39.364 39.000 0.091 0.000 1.091 35 F HN 0.352 nan 8.300 nan 0.000 0.555 36 I N 1.415 122.046 120.570 0.102 0.000 3.616 36 I HA 0.104 4.274 4.170 -0.000 0.000 0.296 36 I C 0.593 176.516 176.117 -0.324 0.000 1.226 36 I CA 0.655 61.837 61.300 -0.196 0.000 1.394 36 I CB -0.489 37.222 38.000 -0.481 0.000 1.171 36 I HN 0.514 nan 8.210 nan 0.000 0.442 37 N N 0.128 118.776 118.700 -0.087 0.000 2.961 37 N HA 0.434 5.174 4.740 -0.000 0.000 0.245 37 N C -1.683 173.926 175.510 0.164 0.000 1.404 37 N CA -0.353 52.562 53.050 -0.226 0.000 0.880 37 N CB 2.528 40.909 38.487 -0.176 0.000 1.461 37 N HN -0.170 nan 8.380 nan 0.000 0.510 38 I N 2.556 123.236 120.570 0.183 0.000 2.468 38 I HA 0.394 4.564 4.170 -0.000 0.000 0.284 38 I C -0.878 175.297 176.117 0.097 0.000 1.038 38 I CA -0.492 60.845 61.300 0.062 0.000 1.083 38 I CB 1.418 39.348 38.000 -0.117 0.000 1.223 38 I HN 0.301 nan 8.210 nan 0.000 0.443 39 L N 4.458 125.706 121.223 0.042 0.000 2.279 39 L HA 0.482 4.822 4.340 -0.000 0.000 0.262 39 L C -0.105 176.809 176.870 0.072 0.000 1.019 39 L CA -0.803 54.107 54.840 0.117 0.000 0.823 39 L CB 0.913 43.025 42.059 0.089 0.000 1.358 39 L HN 0.416 nan 8.230 nan 0.000 0.432 40 E N -0.002 120.280 120.200 0.137 0.000 1.820 40 E HA -0.147 4.203 4.350 -0.000 0.000 0.296 40 E C -1.224 175.417 176.600 0.067 0.000 1.702 40 E CA 0.151 56.618 56.400 0.112 0.000 1.076 40 E CB -0.560 29.182 29.700 0.070 0.000 0.745 40 E HN 0.266 nan 8.360 nan 0.000 0.333 41 V N 3.159 123.137 119.914 0.107 0.000 2.581 41 V HA 0.483 4.603 4.120 -0.000 0.000 0.303 41 V C 0.251 176.413 176.094 0.113 0.000 1.041 41 V CA -0.789 61.546 62.300 0.058 0.000 0.907 41 V CB 2.019 33.823 31.823 -0.030 0.000 0.994 41 V HN 0.556 nan 8.190 nan 0.000 0.442 42 N N 2.188 120.942 118.700 0.090 0.000 2.519 42 N HA 0.250 4.990 4.740 -0.000 0.000 0.286 42 N C 0.317 175.870 175.510 0.072 0.000 1.079 42 N CA -0.367 52.731 53.050 0.081 0.000 0.878 42 N CB 2.327 40.852 38.487 0.063 0.000 1.375 42 N HN 0.783 nan 8.380 nan 0.000 0.514 43 E N 3.148 123.389 120.200 0.069 0.000 2.435 43 E HA 0.039 4.389 4.350 -0.000 0.000 0.195 43 E C 1.220 177.844 176.600 0.039 0.000 1.029 43 E CA 0.379 56.809 56.400 0.050 0.000 0.865 43 E CB 0.413 30.139 29.700 0.044 0.000 0.833 43 E HN 0.576 nan 8.360 nan 0.000 0.510 44 I N 0.564 121.159 120.570 0.041 0.000 2.339 44 I HA -0.138 4.032 4.170 -0.000 0.000 0.245 44 I C 2.411 178.548 176.117 0.033 0.000 1.096 44 I CA 1.349 62.669 61.300 0.033 0.000 1.408 44 I CB -1.205 36.814 38.000 0.032 0.000 1.092 44 I HN 0.115 nan 8.210 nan 0.000 0.423 45 T N -2.574 112.002 114.554 0.038 0.000 3.086 45 T HA 0.131 4.480 4.350 -0.000 0.000 0.250 45 T C 0.667 175.393 174.700 0.045 0.000 1.074 45 T CA -0.289 61.834 62.100 0.037 0.000 0.988 45 T CB -0.321 68.568 68.868 0.035 0.000 0.988 45 T HN 0.189 nan 8.240 nan 0.000 0.530 46 N N 2.310 121.040 118.700 0.050 0.000 2.714 46 N HA -0.131 4.609 4.740 -0.000 0.000 0.253 46 N C -0.850 174.705 175.510 0.076 0.000 1.024 46 N CA 0.910 53.995 53.050 0.060 0.000 0.726 46 N CB -0.952 37.566 38.487 0.053 0.000 0.908 46 N HN 0.757 nan 8.380 nan 0.000 0.542 47 E N -0.785 119.461 120.200 0.076 0.000 2.343 47 E HA 0.710 5.060 4.350 -0.000 0.000 0.270 47 E C -0.288 176.361 176.600 0.082 0.000 0.895 47 E CA -1.060 55.389 56.400 0.081 0.000 0.767 47 E CB 2.488 32.221 29.700 0.054 0.000 1.248 47 E HN 0.114 nan 8.360 nan 0.000 0.440 48 V N -1.320 118.652 119.914 0.096 0.000 2.888 48 V HA 0.523 4.643 4.120 -0.000 0.000 0.309 48 V C -1.161 174.983 176.094 0.084 0.000 1.114 48 V CA -0.988 61.348 62.300 0.059 0.000 0.940 48 V CB 2.140 33.981 31.823 0.030 0.000 1.021 48 V HN 0.622 nan 8.190 nan 0.000 0.426 49 D N 2.095 122.517 120.400 0.038 0.000 2.233 49 D HA 0.689 5.329 4.640 -0.000 0.000 0.240 49 D C -0.995 175.364 176.300 0.098 0.000 1.074 49 D CA 0.039 54.075 54.000 0.060 0.000 0.838 49 D CB 1.996 42.817 40.800 0.035 0.000 1.124 49 D HN 0.594 nan 8.370 nan 0.000 0.475 50 V N 3.401 123.449 119.914 0.223 0.000 2.709 50 V HA 0.391 4.511 4.120 -0.000 0.000 0.308 50 V C -0.058 176.236 176.094 0.334 0.000 1.062 50 V CA -0.867 61.620 62.300 0.313 0.000 0.901 50 V CB 2.249 34.365 31.823 0.488 0.000 1.003 50 V HN 0.320 nan 8.190 nan 0.000 0.425 51 V N 5.467 125.534 119.914 0.255 0.000 2.513 51 V HA 0.771 4.891 4.120 -0.000 0.000 0.299 51 V C -0.550 175.665 176.094 0.202 0.000 1.035 51 V CA -0.409 61.951 62.300 0.099 0.000 0.889 51 V CB 1.284 33.119 31.823 0.019 0.000 0.988 51 V HN 0.861 nan 8.190 nan 0.000 0.440 52 F N 1.666 121.629 119.950 0.022 0.000 2.773 52 F HA 0.733 5.260 4.527 -0.000 0.000 0.314 52 F C -2.107 173.739 175.800 0.077 0.000 1.160 52 F CA -1.459 56.476 58.000 -0.108 0.000 0.920 52 F CB 1.285 40.133 39.000 -0.253 0.000 1.323 52 F HN 0.311 nan 8.300 nan 0.000 0.457 53 W N 2.438 123.814 121.300 0.128 0.000 2.329 53 W HA 0.464 5.123 4.660 -0.000 0.000 0.312 53 W C -0.435 176.155 176.519 0.119 0.000 1.054 53 W CA -0.995 56.360 57.345 0.017 0.000 1.245 53 W CB 1.526 30.967 29.460 -0.031 0.000 1.255 53 W HN 0.727 nan 8.180 nan 0.000 0.436 54 Q N 2.970 122.950 119.800 0.300 0.000 2.566 54 Q HA 0.083 4.423 4.340 -0.000 0.000 0.221 54 Q C 0.153 176.207 176.000 0.090 0.000 1.195 54 Q CA -0.126 55.816 55.803 0.231 0.000 0.967 54 Q CB 0.476 29.366 28.738 0.253 0.000 1.337 54 Q HN 0.432 nan 8.270 nan 0.000 0.553 55 Q N 2.574 122.440 119.800 0.111 0.000 2.276 55 Q HA 0.087 4.427 4.340 -0.000 0.000 0.267 55 Q C -1.037 175.033 176.000 0.118 0.000 1.135 55 Q CA 0.470 56.322 55.803 0.082 0.000 0.910 55 Q CB 0.566 29.364 28.738 0.101 0.000 1.271 55 Q HN 0.473 nan 8.270 nan 0.000 0.417 56 T N 3.189 117.836 114.554 0.155 0.000 2.856 56 T HA 0.594 4.944 4.350 -0.000 0.000 0.283 56 T C -0.675 174.226 174.700 0.335 0.000 1.008 56 T CA -0.534 61.742 62.100 0.294 0.000 0.997 56 T CB 1.856 70.978 68.868 0.424 0.000 0.992 56 T HN 0.480 nan 8.240 nan 0.000 0.454 57 T N 2.047 116.845 114.554 0.407 0.000 2.868 57 T HA 0.785 5.135 4.350 -0.000 0.000 0.306 57 T C -1.586 173.423 174.700 0.515 0.000 1.224 57 T CA -0.976 61.273 62.100 0.247 0.000 1.012 57 T CB 1.550 70.476 68.868 0.097 0.000 1.221 57 T HN 0.900 nan 8.240 nan 0.000 0.499 58 W N -0.600 120.764 121.300 0.106 0.000 2.900 58 W HA 0.708 5.368 4.660 -0.000 0.000 0.382 58 W C -1.769 174.802 176.519 0.087 0.000 1.108 58 W CA -0.878 56.533 57.345 0.111 0.000 1.132 58 W CB 0.429 29.998 29.460 0.182 0.000 1.474 58 W HN 0.706 nan 8.180 nan 0.000 0.566 59 S N 0.831 116.680 115.700 0.249 0.000 2.532 59 S HA 0.541 5.011 4.470 -0.000 0.000 0.301 59 S C -1.789 172.930 174.600 0.199 0.000 1.083 59 S CA -0.409 57.842 58.200 0.085 0.000 1.025 59 S CB 1.352 64.586 63.200 0.056 0.000 1.056 59 S HN 0.556 nan 8.310 nan 0.000 0.494 60 D N 2.254 122.714 120.400 0.101 0.000 2.330 60 D HA 0.296 4.936 4.640 -0.000 0.000 0.249 60 D C 0.678 177.015 176.300 0.062 0.000 1.306 60 D CA -0.405 53.673 54.000 0.130 0.000 0.956 60 D CB 0.706 41.641 40.800 0.224 0.000 1.261 60 D HN 0.412 nan 8.370 nan 0.000 0.544 61 R N 0.446 120.967 120.500 0.035 0.000 2.241 61 R HA -0.054 4.285 4.340 -0.000 0.000 0.224 61 R C 1.762 178.083 176.300 0.036 0.000 1.101 61 R CA 1.038 57.149 56.100 0.019 0.000 0.995 61 R CB -0.875 29.427 30.300 0.005 0.000 0.870 61 R HN 0.491 nan 8.270 nan 0.000 0.463 62 T N -2.174 112.407 114.554 0.046 0.000 3.163 62 T HA 0.059 4.409 4.350 -0.000 0.000 0.260 62 T C 1.494 176.244 174.700 0.084 0.000 1.156 62 T CA 0.516 62.647 62.100 0.052 0.000 1.072 62 T CB -0.115 68.777 68.868 0.040 0.000 0.937 62 T HN 0.165 nan 8.240 nan 0.000 0.528 63 L N 0.137 121.426 121.223 0.110 0.000 2.858 63 L HA 0.568 4.908 4.340 -0.000 0.000 0.251 63 L C 1.331 178.363 176.870 0.271 0.000 1.149 63 L CA -0.606 54.339 54.840 0.176 0.000 0.955 63 L CB -0.106 42.059 42.059 0.178 0.000 1.289 63 L HN 0.217 nan 8.230 nan 0.000 0.542 64 A N 0.856 123.768 122.820 0.154 0.000 2.366 64 A HA 0.412 4.732 4.320 -0.000 0.000 0.249 64 A C -0.859 176.874 177.584 0.248 0.000 1.084 64 A CA 0.055 52.143 52.037 0.085 0.000 0.794 64 A CB 0.129 19.114 19.000 -0.025 0.000 1.034 64 A HN 0.417 nan 8.150 nan 0.000 0.491 65 W N 0.225 121.524 121.300 -0.002 0.000 3.066 65 W HA 0.521 5.181 4.660 -0.000 0.000 0.330 65 W C -1.340 175.179 176.519 0.000 0.000 1.253 65 W CA -0.690 56.657 57.345 0.004 0.000 1.187 65 W CB 0.824 30.290 29.460 0.010 0.000 1.434 65 W HN 0.607 nan 8.180 nan 0.000 0.572 66 D N 2.013 122.544 120.400 0.218 0.000 2.365 66 D HA 0.108 4.747 4.640 -0.000 0.000 0.237 66 D C 0.358 176.773 176.300 0.192 0.000 1.190 66 D CA 0.183 54.238 54.000 0.092 0.000 0.867 66 D CB 1.095 41.953 40.800 0.097 0.000 1.050 66 D HN 0.485 nan 8.370 nan 0.000 0.491 67 S N 2.039 117.742 115.700 0.006 0.000 2.699 67 S HA 0.016 4.486 4.470 -0.000 0.000 0.251 67 S C 1.563 176.174 174.600 0.019 0.000 1.179 67 S CA -0.190 58.076 58.200 0.110 0.000 1.200 67 S CB 0.062 63.264 63.200 0.003 0.000 0.848 67 S HN 0.408 nan 8.310 nan 0.000 0.472 68 S N 1.459 117.154 115.700 -0.009 0.000 2.343 68 S HA -0.165 4.305 4.470 -0.000 0.000 0.219 68 S C 1.214 175.628 174.600 -0.310 0.000 1.033 68 S CA 0.771 58.869 58.200 -0.169 0.000 1.014 68 S CB -0.775 62.335 63.200 -0.149 0.000 0.915 68 S HN 0.781 nan 8.310 nan 0.000 0.435 69 H N 1.239 120.347 119.070 0.063 0.000 2.581 69 H HA 0.486 5.042 4.556 -0.000 0.000 0.275 69 H C -0.015 175.353 175.328 0.066 0.000 1.126 69 H CA 0.312 56.392 56.048 0.052 0.000 1.097 69 H CB 0.295 30.080 29.762 0.039 0.000 1.626 69 H HN 0.581 nan 8.280 nan 0.000 0.565 70 S N 0.019 115.822 115.700 0.171 0.000 2.667 70 S HA 0.556 5.026 4.470 -0.000 0.000 0.292 70 S C -3.030 171.691 174.600 0.202 0.000 1.126 70 S CA -1.897 56.407 58.200 0.172 0.000 0.881 70 S CB 2.623 65.931 63.200 0.180 0.000 1.132 70 S HN -0.168 nan 8.310 nan 0.000 0.492 71 P HA 0.132 nan 4.420 nan 0.000 0.266 71 P C -0.024 177.512 177.300 0.394 0.000 1.195 71 P CA -0.003 63.227 63.100 0.217 0.000 0.768 71 P CB 0.292 32.085 31.700 0.154 0.000 0.838 72 D N 1.761 122.298 120.400 0.228 0.000 2.340 72 D HA 0.009 4.649 4.640 -0.000 0.000 0.217 72 D C 0.018 176.389 176.300 0.118 0.000 1.081 72 D CA 0.360 54.418 54.000 0.096 0.000 0.842 72 D CB 0.495 41.268 40.800 -0.046 0.000 0.934 72 D HN 0.430 nan 8.370 nan 0.000 0.511 73 Q N -0.005 119.967 119.800 0.286 0.000 2.426 73 Q HA 0.467 4.807 4.340 -0.000 0.000 0.278 73 Q C -1.384 174.754 176.000 0.229 0.000 1.007 73 Q CA -0.919 55.029 55.803 0.241 0.000 0.850 73 Q CB 3.297 32.088 28.738 0.089 0.000 1.427 73 Q HN 0.094 nan 8.270 nan 0.000 0.391 74 V N -2.135 117.898 119.914 0.198 0.000 3.188 74 V HA 0.750 4.870 4.120 -0.000 0.000 0.305 74 V C -0.837 175.289 176.094 0.054 0.000 1.232 74 V CA -0.797 61.556 62.300 0.088 0.000 1.043 74 V CB 2.226 34.060 31.823 0.018 0.000 1.068 74 V HN 0.648 nan 8.190 nan 0.000 0.439 75 S N 1.117 116.829 115.700 0.020 0.000 2.442 75 S HA 0.817 5.287 4.470 -0.000 0.000 0.297 75 S C -0.453 174.146 174.600 -0.002 0.000 1.131 75 S CA -0.477 57.729 58.200 0.010 0.000 1.092 75 S CB 1.314 64.515 63.200 0.002 0.000 0.998 75 S HN 0.806 nan 8.310 nan 0.000 0.478 76 V N 5.425 125.337 119.914 -0.003 0.000 2.735 76 V HA 0.439 4.559 4.120 -0.000 0.000 0.310 76 V C -2.502 173.574 176.094 -0.030 0.000 1.061 76 V CA -2.351 59.940 62.300 -0.014 0.000 0.913 76 V CB 1.912 33.732 31.823 -0.005 0.000 1.005 76 V HN 0.572 nan 8.190 nan 0.000 0.428 77 P HA 0.214 nan 4.420 nan 0.000 0.268 77 P C 1.219 178.468 177.300 -0.085 0.000 1.204 77 P CA -0.110 62.957 63.100 -0.055 0.000 0.768 77 P CB 0.465 32.141 31.700 -0.040 0.000 0.842 78 I N 0.889 121.365 120.570 -0.157 0.000 2.454 78 I HA -0.228 3.942 4.170 -0.000 0.000 0.254 78 I C 1.492 177.533 176.117 -0.127 0.000 1.156 78 I CA 1.814 62.988 61.300 -0.210 0.000 1.433 78 I CB -0.980 36.762 38.000 -0.431 0.000 1.082 78 I HN 0.208 nan 8.210 nan 0.000 0.432 79 S N 0.455 116.097 115.700 -0.097 0.000 2.469 79 S HA -0.071 4.399 4.470 -0.000 0.000 0.238 79 S C 1.776 176.355 174.600 -0.035 0.000 0.998 79 S CA 1.232 59.394 58.200 -0.064 0.000 0.957 79 S CB -0.565 62.605 63.200 -0.050 0.000 0.764 79 S HN 0.544 nan 8.310 nan 0.000 0.514 80 S N 0.760 116.444 115.700 -0.028 0.000 2.575 80 S HA 0.440 4.910 4.470 -0.000 0.000 0.215 80 S C 0.307 174.924 174.600 0.028 0.000 0.966 80 S CA -0.220 57.976 58.200 -0.006 0.000 0.911 80 S CB -0.173 63.019 63.200 -0.013 0.000 0.780 80 S HN 0.433 nan 8.310 nan 0.000 0.514 81 L N -0.803 120.442 121.223 0.038 0.000 2.309 81 L HA 0.593 4.933 4.340 -0.000 0.000 0.261 81 L C -0.793 176.165 176.870 0.147 0.000 1.021 81 L CA -1.120 53.793 54.840 0.122 0.000 0.823 81 L CB 1.016 43.163 42.059 0.147 0.000 1.366 81 L HN 0.242 nan 8.230 nan 0.000 0.423 82 W N 1.644 122.998 121.300 0.090 0.000 2.272 82 W HA 0.592 5.252 4.660 0.000 0.000 0.318 82 W C -1.226 175.296 176.519 0.006 0.000 1.255 82 W CA -0.177 57.184 57.345 0.027 0.000 1.200 82 W CB 0.967 30.435 29.460 0.013 0.000 1.170 82 W HN 0.096 nan 8.180 nan 0.000 0.549 83 V N 7.756 126.956 119.914 -1.190 0.000 2.789 83 V HA 0.368 4.488 4.120 -0.000 0.000 0.311 83 V C -2.025 172.890 176.094 -1.964 0.000 1.073 83 V CA -2.343 59.196 62.300 -1.270 0.000 0.921 83 V CB 1.930 33.403 31.823 -0.583 0.000 1.009 83 V HN 0.473 nan 8.190 nan 0.000 0.426 84 P HA 0.091 nan 4.420 nan 0.000 0.265 84 P C -0.485 176.475 177.300 -0.567 0.000 1.193 84 P CA -0.074 62.381 63.100 -1.075 0.000 0.765 84 P CB 0.270 31.603 31.700 -0.612 0.000 0.823 85 D N 4.143 124.364 120.400 -0.299 0.000 2.934 85 D HA 0.026 4.666 4.640 -0.000 0.000 0.237 85 D C 0.050 176.360 176.300 0.018 0.000 1.158 85 D CA 0.019 53.965 54.000 -0.091 0.000 0.971 85 D CB -0.595 40.255 40.800 0.084 0.000 1.123 85 D HN 0.260 nan 8.370 nan 0.000 0.467 86 L N 0.346 121.553 121.223 -0.028 0.000 2.461 86 L HA 0.397 4.737 4.340 -0.000 0.000 0.272 86 L C 0.623 177.504 176.870 0.018 0.000 1.197 86 L CA -0.164 54.699 54.840 0.039 0.000 0.836 86 L CB 0.601 42.687 42.059 0.046 0.000 1.105 86 L HN 0.299 nan 8.230 nan 0.000 0.477 87 A N 2.165 124.992 122.820 0.011 0.000 2.520 87 A HA 0.758 5.078 4.320 -0.000 0.000 0.298 87 A C -0.781 176.748 177.584 -0.092 0.000 1.051 87 A CA -0.500 51.473 52.037 -0.106 0.000 0.690 87 A CB 1.560 20.392 19.000 -0.279 0.000 1.281 87 A HN 0.734 nan 8.150 nan 0.000 0.402 88 A N 1.145 123.960 122.820 -0.008 0.000 2.302 88 A HA 0.568 4.888 4.320 -0.000 0.000 0.295 88 A C 0.213 177.852 177.584 0.093 0.000 1.235 88 A CA -0.338 51.798 52.037 0.166 0.000 0.876 88 A CB -0.395 18.872 19.000 0.445 0.000 1.133 88 A HN 0.857 nan 8.150 nan 0.000 0.533 89 Y N 2.226 122.650 120.300 0.207 0.000 2.181 89 Y HA -0.217 4.333 4.550 -0.000 0.000 0.288 89 Y C 2.182 178.182 175.900 0.167 0.000 1.146 89 Y CA 2.153 60.377 58.100 0.207 0.000 1.164 89 Y CB -0.116 38.490 38.460 0.243 0.000 0.982 89 Y HN 0.807 nan 8.280 nan 0.000 0.515 90 N N 0.515 119.437 118.700 0.370 0.000 2.313 90 N HA 0.173 4.913 4.740 -0.000 0.000 0.207 90 N C -0.059 175.638 175.510 0.312 0.000 1.141 90 N CA 0.439 53.670 53.050 0.302 0.000 0.830 90 N CB -0.269 38.387 38.487 0.282 0.000 1.008 90 N HN 0.115 nan 8.380 nan 0.000 0.481 91 A N 1.244 124.203 122.820 0.231 0.000 2.401 91 A HA 0.427 4.747 4.320 -0.000 0.000 0.259 91 A C 1.106 178.617 177.584 -0.121 0.000 1.103 91 A CA -0.707 51.276 52.037 -0.090 0.000 0.789 91 A CB -0.062 18.846 19.000 -0.152 0.000 1.035 91 A HN 0.494 nan 8.150 nan 0.000 0.491 92 I N 0.472 120.932 120.570 -0.183 0.000 3.927 92 I HA 0.348 4.518 4.170 -0.000 0.000 0.332 92 I C 0.216 176.251 176.117 -0.137 0.000 1.485 92 I CA 0.222 61.453 61.300 -0.115 0.000 1.131 92 I CB -0.127 37.837 38.000 -0.060 0.000 1.092 92 I HN 0.453 nan 8.210 nan 0.000 0.410 93 S N 1.316 116.902 115.700 -0.190 0.000 2.543 93 S HA 0.377 4.847 4.470 -0.000 0.000 0.273 93 S C -0.590 173.906 174.600 -0.173 0.000 1.152 93 S CA -0.943 57.161 58.200 -0.160 0.000 0.910 93 S CB 1.739 64.847 63.200 -0.153 0.000 1.105 93 S HN 0.369 nan 8.310 nan 0.000 0.465 94 K N 2.420 122.737 120.400 -0.138 0.000 2.485 94 K HA 0.244 4.564 4.320 -0.000 0.000 0.277 94 K C -2.426 174.102 176.600 -0.120 0.000 0.990 94 K CA -0.946 55.263 56.287 -0.131 0.000 0.994 94 K CB -0.596 31.838 32.500 -0.110 0.000 0.906 94 K HN 0.487 nan 8.250 nan 0.000 0.488 95 P HA -0.014 nan 4.420 nan 0.000 0.267 95 P C -0.935 176.315 177.300 -0.084 0.000 1.205 95 P CA 0.283 63.331 63.100 -0.087 0.000 0.765 95 P CB 0.566 32.240 31.700 -0.044 0.000 0.828 96 E N 2.582 122.726 120.200 -0.094 0.000 1.993 96 E HA 0.224 4.574 4.350 -0.000 0.000 0.271 96 E C -0.537 176.013 176.600 -0.083 0.000 1.008 96 E CA -0.741 55.613 56.400 -0.077 0.000 0.814 96 E CB 0.584 30.242 29.700 -0.071 0.000 1.098 96 E HN 0.206 nan 8.360 nan 0.000 0.407 97 V N 6.960 126.836 119.914 -0.062 0.000 2.415 97 V HA -0.018 4.102 4.120 -0.000 0.000 0.267 97 V C 1.232 177.299 176.094 -0.045 0.000 1.042 97 V CA 0.299 62.565 62.300 -0.057 0.000 1.000 97 V CB 0.466 32.280 31.823 -0.015 0.000 1.015 97 V HN 0.738 nan 8.190 nan 0.000 0.478 98 L N 4.001 125.193 121.223 -0.052 0.000 2.558 98 L HA 0.142 4.482 4.340 -0.000 0.000 0.225 98 L C 1.101 177.953 176.870 -0.031 0.000 1.128 98 L CA 0.294 55.114 54.840 -0.032 0.000 0.868 98 L CB -0.408 41.639 42.059 -0.018 0.000 1.006 98 L HN 0.804 nan 8.230 nan 0.000 0.454 99 T N -3.519 111.008 114.554 -0.045 0.000 2.924 99 T HA 0.533 4.883 4.350 -0.000 0.000 0.291 99 T C -2.717 171.969 174.700 -0.023 0.000 1.045 99 T CA -2.277 59.791 62.100 -0.054 0.000 1.015 99 T CB 1.526 70.325 68.868 -0.115 0.000 1.103 99 T HN -0.278 nan 8.240 nan 0.000 0.496 100 P HA 0.095 nan 4.420 nan 0.000 0.260 100 P C -0.316 177.015 177.300 0.053 0.000 1.185 100 P CA 0.092 63.195 63.100 0.005 0.000 0.763 100 P CB 0.039 31.732 31.700 -0.011 0.000 0.776 101 Q N 2.711 122.556 119.800 0.075 0.000 3.159 101 Q HA 0.155 4.495 4.340 -0.000 0.000 0.280 101 Q C -0.267 175.776 176.000 0.072 0.000 1.403 101 Q CA 0.089 55.984 55.803 0.152 0.000 0.957 101 Q CB -0.423 28.367 28.738 0.087 0.000 1.729 101 Q HN 0.460 nan 8.270 nan 0.000 0.551 102 L N 0.446 121.743 121.223 0.123 0.000 2.334 102 L HA 0.765 5.105 4.340 -0.000 0.000 0.276 102 L C -0.221 176.722 176.870 0.120 0.000 1.014 102 L CA -0.963 53.908 54.840 0.051 0.000 0.815 102 L CB 1.626 43.702 42.059 0.027 0.000 1.268 102 L HN 0.243 nan 8.230 nan 0.000 0.428 103 A N 2.487 125.324 122.820 0.030 0.000 2.337 103 A HA 0.821 5.141 4.320 -0.000 0.000 0.331 103 A C -0.782 176.814 177.584 0.020 0.000 1.137 103 A CA -0.629 51.446 52.037 0.063 0.000 0.807 103 A CB 1.551 20.529 19.000 -0.036 0.000 1.250 103 A HN 0.675 nan 8.150 nan 0.000 0.468 104 R N 0.503 121.006 120.500 0.004 0.000 2.346 104 R HA 0.610 4.950 4.340 -0.000 0.000 0.311 104 R C -1.458 174.820 176.300 -0.035 0.000 0.983 104 R CA -0.066 56.028 56.100 -0.009 0.000 0.880 104 R CB 1.195 31.483 30.300 -0.020 0.000 1.100 104 R HN 0.458 nan 8.270 nan 0.000 0.453 105 V N 5.159 125.088 119.914 0.025 0.000 2.540 105 V HA 0.450 4.570 4.120 -0.000 0.000 0.302 105 V C -0.488 175.659 176.094 0.088 0.000 1.035 105 V CA -0.863 61.463 62.300 0.045 0.000 0.873 105 V CB 2.005 33.916 31.823 0.146 0.000 0.992 105 V HN 0.527 nan 8.190 nan 0.000 0.428 106 V N 3.439 123.319 119.914 -0.055 0.000 2.716 106 V HA 0.260 4.380 4.120 -0.000 0.000 0.304 106 V C 1.492 177.279 176.094 -0.512 0.000 1.053 106 V CA 0.348 62.539 62.300 -0.182 0.000 0.984 106 V CB 1.845 33.562 31.823 -0.177 0.000 1.021 106 V HN 1.067 nan 8.190 nan 0.000 0.467 107 S N 1.278 116.388 115.700 -0.982 0.000 2.465 107 S HA -0.196 4.274 4.470 -0.000 0.000 0.241 107 S C 1.206 175.312 174.600 -0.822 0.000 1.000 107 S CA 1.418 58.556 58.200 -1.770 0.000 0.964 107 S CB -0.441 61.705 63.200 -1.757 0.000 0.763 107 S HN 0.961 nan 8.310 nan 0.000 0.512 108 D N 0.271 120.391 120.400 -0.467 0.000 2.340 108 D HA 0.192 4.832 4.640 -0.000 0.000 0.220 108 D C 1.432 177.627 176.300 -0.175 0.000 1.039 108 D CA 0.771 54.611 54.000 -0.266 0.000 0.866 108 D CB -0.435 40.249 40.800 -0.193 0.000 0.913 108 D HN 0.646 nan 8.370 nan 0.000 0.523 109 G N 0.038 108.733 108.800 -0.174 0.000 2.184 109 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.206 109 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.206 109 G C -0.061 174.774 174.900 -0.108 0.000 0.995 109 G CA -0.335 44.716 45.100 -0.083 0.000 0.651 109 G HN 0.272 nan 8.290 nan 0.000 0.511 110 E N 0.802 120.914 120.200 -0.146 0.000 2.324 110 E HA 0.446 4.796 4.350 -0.000 0.000 0.271 110 E C 0.167 176.610 176.600 -0.262 0.000 1.028 110 E CA 0.027 56.318 56.400 -0.183 0.000 0.890 110 E CB 1.695 31.311 29.700 -0.141 0.000 1.004 110 E HN 0.272 nan 8.360 nan 0.000 0.431 111 V N 4.729 124.350 119.914 -0.489 0.000 2.459 111 V HA 0.328 4.447 4.120 -0.000 0.000 0.295 111 V C -0.307 175.388 176.094 -0.666 0.000 1.029 111 V CA -0.973 60.923 62.300 -0.673 0.000 0.874 111 V CB 1.606 32.728 31.823 -1.169 0.000 0.985 111 V HN 0.411 nan 8.190 nan 0.000 0.438 112 L N 5.697 126.705 121.223 -0.358 0.000 2.377 112 L HA 0.602 4.942 4.340 -0.000 0.000 0.270 112 L C -1.525 175.349 176.870 0.007 0.000 0.991 112 L CA -0.400 54.342 54.840 -0.165 0.000 0.851 112 L CB 1.198 43.202 42.059 -0.091 0.000 1.218 112 L HN 0.637 nan 8.230 nan 0.000 0.420 113 Y N 5.919 126.186 120.300 -0.054 0.000 2.328 113 Y HA 0.666 5.216 4.550 -0.000 0.000 0.336 113 Y C -0.818 175.111 175.900 0.048 0.000 0.960 113 Y CA -1.269 56.854 58.100 0.039 0.000 1.134 113 Y CB 1.785 40.357 38.460 0.187 0.000 1.166 113 Y HN 0.717 nan 8.280 nan 0.000 0.464 114 M N 10.467 129.864 119.600 -0.339 0.000 2.067 114 M HA 0.332 4.812 4.480 -0.000 0.000 0.214 114 M C -2.991 173.003 176.300 -0.511 0.000 0.891 114 M CA -1.647 53.438 55.300 -0.359 0.000 0.697 114 M CB 0.914 33.376 32.600 -0.230 0.000 1.616 114 M HN 0.401 nan 8.290 nan 0.000 0.354 115 P HA 0.214 nan 4.420 nan 0.000 0.282 115 P C -0.677 176.461 177.300 -0.270 0.000 1.249 115 P CA -0.189 62.616 63.100 -0.492 0.000 0.806 115 P CB 1.589 32.954 31.700 -0.559 0.000 0.984 116 S N 1.773 117.362 115.700 -0.184 0.000 2.537 116 S HA 0.497 4.966 4.470 -0.000 0.000 0.275 116 S C -0.117 174.403 174.600 -0.133 0.000 1.272 116 S CA -0.590 57.631 58.200 0.035 0.000 1.050 116 S CB -0.467 62.821 63.200 0.147 0.000 0.961 116 S HN 0.274 nan 8.310 nan 0.000 0.496 117 I N 4.012 124.381 120.570 -0.335 0.000 2.582 117 I HA 0.477 4.647 4.170 -0.000 0.000 0.292 117 I C -0.056 175.757 176.117 -0.507 0.000 1.066 117 I CA -0.698 60.301 61.300 -0.501 0.000 1.053 117 I CB 2.112 39.657 38.000 -0.758 0.000 1.241 117 I HN 0.494 nan 8.210 nan 0.000 0.421 118 R N 5.478 125.828 120.500 -0.249 0.000 2.445 118 R HA 0.645 4.985 4.340 -0.000 0.000 0.308 118 R C -1.239 175.004 176.300 -0.096 0.000 0.961 118 R CA -0.364 55.661 56.100 -0.125 0.000 0.862 118 R CB 1.982 32.242 30.300 -0.066 0.000 1.144 118 R HN 0.782 nan 8.270 nan 0.000 0.447 119 Q N 2.782 122.570 119.800 -0.021 0.000 2.594 119 Q HA 0.254 4.594 4.340 -0.000 0.000 0.278 119 Q C -1.830 173.995 176.000 -0.291 0.000 0.961 119 Q CA -0.830 54.875 55.803 -0.163 0.000 0.844 119 Q CB 1.879 30.516 28.738 -0.169 0.000 1.475 119 Q HN 0.592 nan 8.270 nan 0.000 0.389 120 R N 2.042 122.276 120.500 -0.443 0.000 2.474 120 R HA 0.622 4.961 4.340 -0.000 0.000 0.295 120 R C -1.432 174.477 176.300 -0.652 0.000 0.980 120 R CA -0.187 55.698 56.100 -0.359 0.000 0.934 120 R CB 0.766 30.976 30.300 -0.150 0.000 1.101 120 R HN 0.475 nan 8.270 nan 0.000 0.469 121 F N 0.161 120.143 119.950 0.053 0.000 2.577 121 F HA 0.305 4.832 4.527 0.000 0.000 0.318 121 F C 0.358 176.187 175.800 0.048 0.000 1.065 121 F CA -0.753 57.281 58.000 0.057 0.000 0.929 121 F CB 2.286 41.327 39.000 0.069 0.000 1.237 121 F HN 0.309 nan 8.300 nan 0.000 0.468 122 S N 2.337 118.183 115.700 0.242 0.000 2.488 122 S HA 0.662 5.132 4.470 -0.000 0.000 0.310 122 S C -0.656 174.040 174.600 0.159 0.000 1.093 122 S CA -0.412 57.880 58.200 0.154 0.000 1.129 122 S CB -0.691 62.578 63.200 0.114 0.000 0.989 122 S HN 0.788 nan 8.310 nan 0.000 0.479 123 c N 2.069 120.752 118.600 0.139 0.000 3.336 123 c HA 0.649 5.219 4.570 -0.000 0.000 0.352 123 c C -0.430 173.707 174.090 0.080 0.000 1.567 123 c CA -1.027 55.366 56.329 0.106 0.000 1.328 123 c CB 0.687 43.260 42.510 0.105 0.000 1.922 123 c HN 0.578 nan 8.230 nan 0.000 0.439 124 D N 0.594 121.026 120.400 0.052 0.000 2.358 124 D HA 0.326 4.966 4.640 -0.000 0.000 0.258 124 D C 0.680 176.990 176.300 0.017 0.000 1.223 124 D CA 0.256 54.270 54.000 0.024 0.000 0.886 124 D CB 1.286 42.084 40.800 -0.003 0.000 1.120 124 D HN 0.459 nan 8.370 nan 0.000 0.482 125 V N 2.621 122.545 119.914 0.018 0.000 3.643 125 V HA -0.027 4.092 4.120 -0.000 0.000 0.280 125 V C 0.993 177.052 176.094 -0.059 0.000 1.351 125 V CA 0.152 62.455 62.300 0.005 0.000 1.073 125 V CB -0.128 31.735 31.823 0.067 0.000 0.863 125 V HN 0.632 nan 8.190 nan 0.000 0.436 126 S N 1.431 117.104 115.700 -0.046 0.000 2.552 126 S HA 0.358 4.828 4.470 -0.000 0.000 0.289 126 S C 1.327 175.874 174.600 -0.089 0.000 1.304 126 S CA 0.598 58.768 58.200 -0.049 0.000 1.063 126 S CB 0.592 63.772 63.200 -0.032 0.000 0.848 126 S HN 1.417 nan 8.310 nan 0.000 0.499 127 G N 1.532 110.289 108.800 -0.071 0.000 2.159 127 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.256 127 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.256 127 G C 0.620 175.446 174.900 -0.122 0.000 0.977 127 G CA 0.258 45.307 45.100 -0.085 0.000 0.652 127 G HN 1.575 nan 8.290 nan 0.000 0.531 128 V N 0.434 120.263 119.914 -0.142 0.000 2.453 128 V HA -0.105 4.015 4.120 -0.000 0.000 0.252 128 V C 1.949 178.021 176.094 -0.036 0.000 1.068 128 V CA 2.968 65.159 62.300 -0.182 0.000 1.070 128 V CB -0.140 31.630 31.823 -0.089 0.000 0.664 128 V HN 0.464 nan 8.190 nan 0.000 0.461 129 D N 0.105 120.504 120.400 -0.001 0.000 2.349 129 D HA 0.098 4.738 4.640 -0.000 0.000 0.214 129 D C 1.063 177.358 176.300 -0.008 0.000 1.063 129 D CA 0.816 54.828 54.000 0.021 0.000 0.847 129 D CB 0.145 40.965 40.800 0.032 0.000 0.933 129 D HN 0.715 nan 8.370 nan 0.000 0.513 130 T N -2.348 112.186 114.554 -0.034 0.000 2.881 130 T HA 0.229 4.579 4.350 -0.000 0.000 0.278 130 T C 1.254 175.929 174.700 -0.042 0.000 0.982 130 T CA -0.612 61.467 62.100 -0.036 0.000 0.989 130 T CB 2.426 71.267 68.868 -0.045 0.000 1.058 130 T HN -0.190 nan 8.240 nan 0.000 0.529 131 E N 0.146 120.324 120.200 -0.036 0.000 2.153 131 E HA -0.132 4.218 4.350 -0.000 0.000 0.194 131 E C 2.060 178.631 176.600 -0.049 0.000 0.988 131 E CA 1.350 57.729 56.400 -0.035 0.000 0.811 131 E CB -0.129 29.554 29.700 -0.028 0.000 0.746 131 E HN 0.810 nan 8.360 nan 0.000 0.466 132 S N -0.573 115.092 115.700 -0.058 0.000 2.562 132 S HA 0.188 4.658 4.470 -0.000 0.000 0.221 132 S C 1.085 175.621 174.600 -0.106 0.000 0.975 132 S CA 0.167 58.324 58.200 -0.071 0.000 0.918 132 S CB 0.070 63.231 63.200 -0.064 0.000 0.772 132 S HN 0.447 nan 8.310 nan 0.000 0.531 133 G N 1.182 109.908 108.800 -0.123 0.000 2.752 133 G HA2 0.178 4.138 3.960 -0.000 0.000 0.234 133 G HA3 0.178 4.138 3.960 -0.000 0.000 0.234 133 G C -0.099 174.634 174.900 -0.278 0.000 1.367 133 G CA -0.463 44.511 45.100 -0.209 0.000 0.879 133 G HN 1.361 nan 8.290 nan 0.000 0.563 134 A N -1.639 120.882 122.820 -0.498 0.000 2.313 134 A HA 0.947 5.267 4.320 -0.000 0.000 0.323 134 A C 0.176 177.501 177.584 -0.432 0.000 1.133 134 A CA 0.531 52.287 52.037 -0.469 0.000 0.847 134 A CB 1.654 20.300 19.000 -0.590 0.000 1.308 134 A HN 1.631 nan 8.150 nan 0.000 0.475 135 T N 0.702 115.116 114.554 -0.234 0.000 2.930 135 T HA 0.364 4.714 4.350 -0.000 0.000 0.313 135 T C -0.875 173.805 174.700 -0.033 0.000 1.019 135 T CA -0.202 61.828 62.100 -0.117 0.000 1.004 135 T CB 0.416 69.232 68.868 -0.086 0.000 0.987 135 T HN 0.815 nan 8.240 nan 0.000 0.456 136 c N 5.159 123.796 118.600 0.061 0.000 2.330 136 c HA 0.595 5.165 4.570 -0.000 0.000 0.344 136 c C 0.141 174.224 174.090 -0.012 0.000 1.273 136 c CA -0.743 55.630 56.329 0.073 0.000 1.879 136 c CB -0.540 42.076 42.510 0.177 0.000 2.376 136 c HN 0.839 nan 8.230 nan 0.000 0.534 137 R N 6.626 127.117 120.500 -0.014 0.000 2.288 137 R HA 0.510 4.850 4.340 -0.000 0.000 0.326 137 R C -0.750 175.516 176.300 -0.056 0.000 0.959 137 R CA -0.537 55.545 56.100 -0.030 0.000 0.834 137 R CB 0.900 31.197 30.300 -0.006 0.000 1.157 137 R HN 0.632 nan 8.270 nan 0.000 0.470 138 I N 3.667 124.165 120.570 -0.120 0.000 2.312 138 I HA 0.214 4.383 4.170 -0.000 0.000 0.291 138 I C 0.307 176.403 176.117 -0.036 0.000 1.031 138 I CA -0.395 60.786 61.300 -0.199 0.000 1.293 138 I CB 0.907 38.638 38.000 -0.448 0.000 1.403 138 I HN 0.374 nan 8.210 nan 0.000 0.484 139 K N 7.555 128.013 120.400 0.098 0.000 2.240 139 K HA 0.668 4.988 4.320 -0.000 0.000 0.271 139 K C -0.636 176.190 176.600 0.376 0.000 1.018 139 K CA -0.474 55.945 56.287 0.221 0.000 0.874 139 K CB 2.081 34.720 32.500 0.230 0.000 1.098 139 K HN 0.489 nan 8.250 nan 0.000 0.458 140 I N 1.175 121.925 120.570 0.299 0.000 2.608 140 I HA 0.592 4.762 4.170 -0.000 0.000 0.295 140 I C 0.144 176.460 176.117 0.332 0.000 1.049 140 I CA -0.689 60.774 61.300 0.272 0.000 1.063 140 I CB 2.393 40.477 38.000 0.141 0.000 1.248 140 I HN 0.783 nan 8.210 nan 0.000 0.424 141 G N 2.214 111.199 108.800 0.308 0.000 2.328 141 G HA2 0.250 4.210 3.960 -0.000 0.000 0.295 141 G HA3 0.250 4.210 3.960 -0.000 0.000 0.295 141 G C -1.242 173.824 174.900 0.277 0.000 1.413 141 G CA -0.583 44.714 45.100 0.328 0.000 0.817 141 G HN 0.549 nan 8.290 nan 0.000 0.546 142 S N -0.887 114.988 115.700 0.292 0.000 2.559 142 S HA 0.079 4.549 4.470 -0.000 0.000 0.282 142 S C 0.881 175.689 174.600 0.348 0.000 1.336 142 S CA 0.681 59.062 58.200 0.301 0.000 1.037 142 S CB 0.268 63.675 63.200 0.345 0.000 0.853 142 S HN 0.692 nan 8.310 nan 0.000 0.523 143 W N 2.715 124.066 121.300 0.085 0.000 2.735 143 W HA 0.040 4.700 4.660 0.000 0.000 0.264 143 W C 1.328 177.847 176.519 0.000 0.000 1.233 143 W CA 0.846 58.165 57.345 -0.043 0.000 1.408 143 W CB -0.076 29.316 29.460 -0.113 0.000 1.038 143 W HN 0.908 nan 8.180 nan 0.000 0.603 144 T N -3.354 111.279 114.554 0.132 0.000 3.058 144 T HA 0.199 4.549 4.350 -0.000 0.000 0.278 144 T C -0.698 174.017 174.700 0.025 0.000 0.974 144 T CA -0.070 62.040 62.100 0.017 0.000 0.893 144 T CB -0.178 68.670 68.868 -0.033 0.000 1.138 144 T HN -0.114 nan 8.240 nan 0.000 0.529 145 H N 2.437 121.648 119.070 0.236 0.000 2.459 145 H HA 0.584 5.140 4.556 -0.000 0.000 0.332 145 H C 0.212 175.486 175.328 -0.089 0.000 1.094 145 H CA -0.681 55.376 56.048 0.014 0.000 1.224 145 H CB 0.812 30.590 29.762 0.027 0.000 1.449 145 H HN 0.515 nan 8.280 nan 0.000 0.484 146 H N -0.996 117.924 119.070 -0.249 0.000 2.497 146 H HA 0.250 4.806 4.556 -0.000 0.000 0.331 146 H C 1.289 176.480 175.328 -0.228 0.000 1.457 146 H CA -0.524 55.127 56.048 -0.661 0.000 1.459 146 H CB 0.216 29.474 29.762 -0.840 0.000 1.728 146 H HN 0.521 nan 8.280 nan 0.000 0.691 147 S N -0.380 115.339 115.700 0.031 0.000 2.407 147 S HA -0.262 4.208 4.470 -0.000 0.000 0.235 147 S C 1.690 176.357 174.600 0.111 0.000 1.036 147 S CA 1.517 59.752 58.200 0.058 0.000 1.013 147 S CB -0.472 62.730 63.200 0.003 0.000 0.820 147 S HN 0.656 nan 8.310 nan 0.000 0.476 148 R N 0.938 121.593 120.500 0.259 0.000 2.313 148 R HA 0.203 4.543 4.340 -0.000 0.000 0.199 148 R C 1.777 178.140 176.300 0.105 0.000 0.958 148 R CA 0.805 57.011 56.100 0.177 0.000 1.047 148 R CB 0.044 30.457 30.300 0.189 0.000 0.955 148 R HN 0.656 nan 8.270 nan 0.000 0.481 149 E N -0.598 119.622 120.200 0.033 0.000 2.367 149 E HA 0.213 4.563 4.350 -0.000 0.000 0.204 149 E C 0.127 176.717 176.600 -0.016 0.000 0.840 149 E CA 0.350 56.734 56.400 -0.026 0.000 1.051 149 E CB 1.051 30.719 29.700 -0.053 0.000 1.051 149 E HN 0.076 nan 8.360 nan 0.000 0.509 150 I N 1.530 122.118 120.570 0.030 0.000 2.607 150 I HA 0.152 4.322 4.170 -0.000 0.000 0.290 150 I C -0.911 175.253 176.117 0.078 0.000 1.129 150 I CA -0.774 60.556 61.300 0.049 0.000 1.042 150 I CB 2.315 40.368 38.000 0.087 0.000 1.242 150 I HN -0.057 nan 8.210 nan 0.000 0.421 151 S N 5.645 121.392 115.700 0.077 0.000 2.482 151 S HA 0.812 5.282 4.470 -0.000 0.000 0.303 151 S C -0.673 173.989 174.600 0.103 0.000 1.091 151 S CA -0.648 57.603 58.200 0.085 0.000 1.057 151 S CB 1.852 65.092 63.200 0.067 0.000 1.031 151 S HN 0.438 nan 8.310 nan 0.000 0.485 152 V N -0.152 119.829 119.914 0.111 0.000 2.459 152 V HA 0.732 4.852 4.120 -0.000 0.000 0.295 152 V C -0.996 175.158 176.094 0.100 0.000 1.029 152 V CA -0.590 61.782 62.300 0.119 0.000 0.874 152 V CB 1.367 33.274 31.823 0.140 0.000 0.985 152 V HN 0.957 nan 8.190 nan 0.000 0.438 153 D N 4.897 125.356 120.400 0.099 0.000 2.964 153 D HA 0.407 5.047 4.640 -0.000 0.000 0.234 153 D C -3.061 173.287 176.300 0.080 0.000 1.223 153 D CA -0.983 53.065 54.000 0.081 0.000 0.889 153 D CB 3.321 44.164 40.800 0.072 0.000 1.609 153 D HN 0.463 nan 8.370 nan 0.000 0.523 154 P HA 0.077 nan 4.420 nan 0.000 0.282 154 P C 0.068 177.404 177.300 0.059 0.000 1.262 154 P CA -0.292 62.845 63.100 0.062 0.000 0.773 154 P CB 0.352 32.082 31.700 0.050 0.000 0.879 155 T N -0.370 114.223 114.554 0.065 0.000 3.462 155 T HA 0.105 4.455 4.350 -0.000 0.000 0.257 155 T C 0.737 175.469 174.700 0.053 0.000 1.015 155 T CA -0.493 61.644 62.100 0.061 0.000 1.135 155 T CB -1.675 67.234 68.868 0.068 0.000 1.061 155 T HN 0.471 nan 8.240 nan 0.000 0.772 156 T N 1.338 115.919 114.554 0.045 0.000 2.833 156 T HA 0.096 4.446 4.350 -0.000 0.000 0.254 156 T C 0.109 174.832 174.700 0.039 0.000 0.972 156 T CA -0.647 61.476 62.100 0.039 0.000 1.246 156 T CB -0.734 68.153 68.868 0.032 0.000 0.949 156 T HN 0.813 nan 8.240 nan 0.000 0.567 157 E N 2.543 122.769 120.200 0.044 0.000 2.346 157 E HA 0.238 4.588 4.350 -0.000 0.000 0.239 157 E C -0.712 175.911 176.600 0.038 0.000 0.943 157 E CA -0.868 55.558 56.400 0.044 0.000 0.751 157 E CB 0.126 29.860 29.700 0.058 0.000 1.241 157 E HN 0.574 nan 8.360 nan 0.000 0.423 158 N N 2.453 121.169 118.700 0.028 0.000 2.291 158 N HA -0.082 4.658 4.740 -0.000 0.000 0.281 158 N C -0.697 174.822 175.510 0.015 0.000 1.388 158 N CA 0.599 53.660 53.050 0.019 0.000 0.920 158 N CB 0.282 38.777 38.487 0.013 0.000 1.276 158 N HN 0.459 nan 8.380 nan 0.000 0.493 159 S N 1.543 117.250 115.700 0.011 0.000 2.638 159 S HA 0.150 4.620 4.470 -0.000 0.000 0.274 159 S C -1.505 173.081 174.600 -0.024 0.000 1.157 159 S CA -0.998 57.198 58.200 -0.007 0.000 0.826 159 S CB 1.592 64.795 63.200 0.006 0.000 1.139 159 S HN 0.439 nan 8.310 nan 0.000 0.474 160 D N 1.371 121.735 120.400 -0.061 0.000 2.358 160 D HA 0.213 4.853 4.640 -0.000 0.000 0.258 160 D C 0.945 177.212 176.300 -0.056 0.000 1.223 160 D CA 0.080 54.041 54.000 -0.065 0.000 0.886 160 D CB 0.622 41.367 40.800 -0.092 0.000 1.120 160 D HN 0.440 nan 8.370 nan 0.000 0.482 161 D N 1.890 122.277 120.400 -0.022 0.000 2.172 161 D HA -0.195 4.445 4.640 -0.000 0.000 0.196 161 D C 1.050 177.367 176.300 0.028 0.000 0.999 161 D CA 1.314 55.325 54.000 0.018 0.000 0.856 161 D CB -0.069 40.727 40.800 -0.006 0.000 0.934 161 D HN 0.460 nan 8.370 nan 0.000 0.453 162 S N -0.599 115.085 115.700 -0.026 0.000 2.537 162 S HA 0.143 4.613 4.470 -0.000 0.000 0.246 162 S C 1.167 175.775 174.600 0.014 0.000 1.036 162 S CA -0.543 57.672 58.200 0.024 0.000 1.041 162 S CB 0.935 64.094 63.200 -0.067 0.000 0.799 162 S HN 0.111 nan 8.310 nan 0.000 0.456 163 E N 0.759 120.883 120.200 -0.127 0.000 2.058 163 E HA -0.185 4.165 4.350 -0.000 0.000 0.194 163 E C 0.201 176.590 176.600 -0.352 0.000 0.997 163 E CA 1.395 57.598 56.400 -0.329 0.000 0.801 163 E CB -0.040 29.288 29.700 -0.620 0.000 0.746 163 E HN 0.819 nan 8.360 nan 0.000 0.450 164 Y N -1.420 118.894 120.300 0.023 0.000 2.507 164 Y HA 0.188 4.738 4.550 -0.000 0.000 0.254 164 Y C -0.016 175.821 175.900 -0.105 0.000 1.171 164 Y CA -0.670 57.383 58.100 -0.078 0.000 1.238 164 Y CB -0.102 38.203 38.460 -0.260 0.000 1.148 164 Y HN -0.032 nan 8.280 nan 0.000 0.525 165 F N 0.971 120.897 119.950 -0.040 0.000 2.484 165 F HA 0.255 4.782 4.527 -0.000 0.000 0.360 165 F C 1.030 176.813 175.800 -0.029 0.000 1.101 165 F CA -0.408 57.573 58.000 -0.032 0.000 1.251 165 F CB 0.662 39.658 39.000 -0.006 0.000 1.132 165 F HN -0.172 nan 8.300 nan 0.000 0.570 166 S N 4.095 119.355 115.700 -0.733 0.000 2.549 166 S HA -0.010 4.460 4.470 -0.000 0.000 0.286 166 S C 0.970 175.383 174.600 -0.312 0.000 1.314 166 S CA -0.077 57.853 58.200 -0.450 0.000 1.062 166 S CB 0.516 63.467 63.200 -0.415 0.000 0.865 166 S HN 0.830 nan 8.310 nan 0.000 0.498 167 Q N 3.508 123.119 119.800 -0.316 0.000 2.424 167 Q HA -0.002 4.338 4.340 -0.000 0.000 0.204 167 Q C 0.213 175.973 176.000 -0.400 0.000 0.933 167 Q CA 1.008 56.605 55.803 -0.342 0.000 0.929 167 Q CB -0.191 28.253 28.738 -0.489 0.000 1.037 167 Q HN 0.875 nan 8.270 nan 0.000 0.511 168 Y N 0.925 121.207 120.300 -0.031 0.000 2.466 168 Y HA 0.279 4.829 4.550 0.000 0.000 0.272 168 Y C 0.933 176.820 175.900 -0.023 0.000 1.169 168 Y CA -0.399 57.687 58.100 -0.024 0.000 1.285 168 Y CB 0.433 38.874 38.460 -0.032 0.000 1.078 168 Y HN 0.038 nan 8.280 nan 0.000 0.523 169 S N 0.571 116.306 115.700 0.058 0.000 2.585 169 S HA 0.133 4.603 4.470 -0.000 0.000 0.273 169 S C 1.421 176.078 174.600 0.093 0.000 1.339 169 S CA -0.561 57.702 58.200 0.105 0.000 1.028 169 S CB 0.777 64.060 63.200 0.138 0.000 0.906 169 S HN 0.399 nan 8.310 nan 0.000 0.528 170 R N 1.411 121.895 120.500 -0.028 0.000 2.307 170 R HA 0.077 4.417 4.340 -0.000 0.000 0.199 170 R C -0.435 175.539 176.300 -0.543 0.000 1.000 170 R CA 0.644 56.527 56.100 -0.361 0.000 1.023 170 R CB -0.138 29.777 30.300 -0.642 0.000 0.908 170 R HN 0.517 nan 8.270 nan 0.000 0.473 171 F N 0.417 120.490 119.950 0.206 0.000 2.594 171 F HA 0.306 4.833 4.527 -0.000 0.000 0.335 171 F C 0.000 175.938 175.800 0.229 0.000 1.058 171 F CA -1.277 56.857 58.000 0.224 0.000 0.981 171 F CB 1.234 40.400 39.000 0.277 0.000 1.289 171 F HN -0.122 nan 8.300 nan 0.000 0.490 172 E N 0.697 121.063 120.200 0.277 0.000 2.290 172 E HA 0.453 4.803 4.350 -0.000 0.000 0.274 172 E C -1.575 174.939 176.600 -0.144 0.000 0.889 172 E CA -0.911 55.500 56.400 0.019 0.000 0.760 172 E CB 2.046 31.775 29.700 0.049 0.000 1.206 172 E HN 0.232 nan 8.360 nan 0.000 0.419 173 I N 3.404 123.711 120.570 -0.438 0.000 2.692 173 I HA 0.000 4.170 4.170 -0.000 0.000 0.284 173 I C 1.027 177.043 176.117 -0.169 0.000 1.159 173 I CA 0.015 61.109 61.300 -0.343 0.000 1.423 173 I CB 0.290 38.017 38.000 -0.454 0.000 1.380 173 I HN 0.848 nan 8.210 nan 0.000 0.580 174 L N 2.933 124.086 121.223 -0.117 0.000 2.500 174 L HA 0.231 4.571 4.340 -0.000 0.000 0.219 174 L C 0.012 176.833 176.870 -0.081 0.000 1.057 174 L CA 0.411 55.201 54.840 -0.085 0.000 0.854 174 L CB 0.284 42.299 42.059 -0.075 0.000 1.078 174 L HN 0.680 nan 8.230 nan 0.000 0.480 175 D N -1.705 118.640 120.400 -0.092 0.000 2.766 175 D HA 0.355 4.995 4.640 -0.000 0.000 0.244 175 D C -1.621 174.632 176.300 -0.077 0.000 1.198 175 D CA -0.215 53.742 54.000 -0.071 0.000 0.739 175 D CB 1.941 42.709 40.800 -0.054 0.000 1.379 175 D HN -0.277 nan 8.370 nan 0.000 0.437 176 V N 1.797 121.687 119.914 -0.040 0.000 2.612 176 V HA 0.712 4.831 4.120 -0.000 0.000 0.301 176 V C -0.404 175.702 176.094 0.021 0.000 1.059 176 V CA -0.449 61.846 62.300 -0.008 0.000 0.886 176 V CB 1.742 33.604 31.823 0.066 0.000 1.007 176 V HN 0.767 nan 8.190 nan 0.000 0.426 177 T N 1.779 116.343 114.554 0.018 0.000 2.861 177 T HA 0.688 5.038 4.350 -0.000 0.000 0.287 177 T C -0.860 173.858 174.700 0.030 0.000 1.003 177 T CA -0.756 61.355 62.100 0.019 0.000 0.977 177 T CB 1.985 70.855 68.868 0.003 0.000 0.996 177 T HN 0.574 nan 8.240 nan 0.000 0.448 178 Q N 2.218 122.038 119.800 0.033 0.000 2.381 178 Q HA 0.398 4.738 4.340 -0.000 0.000 0.263 178 Q C -0.722 175.295 176.000 0.028 0.000 1.030 178 Q CA -0.690 55.133 55.803 0.034 0.000 0.772 178 Q CB 2.333 31.094 28.738 0.039 0.000 1.232 178 Q HN 0.633 nan 8.270 nan 0.000 0.476 179 K N 2.189 122.603 120.400 0.024 0.000 2.156 179 K HA 0.361 4.681 4.320 -0.000 0.000 0.250 179 K C -0.863 175.755 176.600 0.030 0.000 0.955 179 K CA -0.637 55.664 56.287 0.022 0.000 0.855 179 K CB 1.419 33.927 32.500 0.013 0.000 1.101 179 K HN 0.310 nan 8.250 nan 0.000 0.434 180 K N 2.753 123.171 120.400 0.031 0.000 2.130 180 K HA 0.188 4.508 4.320 -0.000 0.000 0.268 180 K C -0.904 175.713 176.600 0.029 0.000 0.983 180 K CA -0.536 55.775 56.287 0.039 0.000 0.893 180 K CB 0.972 33.497 32.500 0.042 0.000 1.066 180 K HN 0.615 nan 8.250 nan 0.000 0.450 181 N N 0.745 119.465 118.700 0.035 0.000 2.647 181 N HA 0.229 4.969 4.740 -0.000 0.000 0.266 181 N C -2.039 173.486 175.510 0.025 0.000 1.373 181 N CA -0.457 52.602 53.050 0.016 0.000 0.807 181 N CB 2.294 40.781 38.487 -0.001 0.000 1.513 181 N HN 0.494 nan 8.380 nan 0.000 0.505 182 S N 1.300 117.000 115.700 -0.000 0.000 2.571 182 S HA 0.407 4.877 4.470 -0.000 0.000 0.238 182 S C -1.175 173.397 174.600 -0.047 0.000 1.153 182 S CA -0.509 57.694 58.200 0.006 0.000 1.141 182 S CB -0.131 63.073 63.200 0.007 0.000 1.133 182 S HN 0.261 nan 8.310 nan 0.000 0.464 183 V N 3.806 123.672 119.914 -0.080 0.000 2.743 183 V HA 0.609 4.729 4.120 -0.000 0.000 0.301 183 V C 0.568 176.448 176.094 -0.356 0.000 1.057 183 V CA -0.455 61.688 62.300 -0.261 0.000 1.006 183 V CB 1.805 33.389 31.823 -0.398 0.000 1.024 183 V HN 0.801 nan 8.190 nan 0.000 0.473 184 T N 2.904 117.172 114.554 -0.477 0.000 2.829 184 T HA 0.686 5.036 4.350 -0.000 0.000 0.280 184 T C -1.139 173.217 174.700 -0.573 0.000 0.999 184 T CA -0.184 61.703 62.100 -0.354 0.000 0.983 184 T CB 0.959 69.736 68.868 -0.152 0.000 0.968 184 T HN 0.463 nan 8.240 nan 0.000 0.446 185 Y N -0.039 120.290 120.300 0.047 0.000 2.562 185 Y HA 0.371 4.921 4.550 -0.000 0.000 0.343 185 Y C 1.650 177.552 175.900 0.005 0.000 1.025 185 Y CA -1.084 57.015 58.100 -0.001 0.000 1.082 185 Y CB 1.507 39.928 38.460 -0.064 0.000 1.264 185 Y HN 0.580 nan 8.280 nan 0.000 0.478 186 S N -0.176 115.614 115.700 0.150 0.000 2.447 186 S HA -0.187 4.283 4.470 -0.000 0.000 0.233 186 S C 1.974 176.618 174.600 0.074 0.000 1.006 186 S CA 1.219 59.468 58.200 0.082 0.000 0.957 186 S CB -0.579 62.658 63.200 0.061 0.000 0.773 186 S HN 0.931 nan 8.310 nan 0.000 0.507 187 C N 0.802 120.151 119.300 0.082 0.000 2.413 187 C HA 0.058 4.517 4.460 -0.000 0.000 0.277 187 C C 1.180 176.204 174.990 0.056 0.000 1.265 187 C CA -0.937 58.102 59.018 0.037 0.000 1.752 187 C CB -1.679 26.044 27.740 -0.028 0.000 1.998 187 C HN 0.543 nan 8.230 nan 0.000 0.489 188 C N -0.584 118.778 119.300 0.103 0.000 3.171 188 C HA 0.533 4.993 4.460 -0.000 0.000 0.308 188 C C -1.394 173.652 174.990 0.093 0.000 1.334 188 C CA -0.620 58.464 59.018 0.110 0.000 1.473 188 C CB 1.419 29.270 27.740 0.184 0.000 1.866 188 C HN 0.261 nan 8.230 nan 0.000 0.465 189 P HA -0.013 nan 4.420 nan 0.000 0.231 189 P C 0.124 177.406 177.300 -0.029 0.000 1.168 189 P CA 1.268 64.369 63.100 0.002 0.000 0.779 189 P CB 0.255 31.943 31.700 -0.020 0.000 0.844 190 E N 0.820 120.992 120.200 -0.048 0.000 2.280 190 E HA 0.520 4.870 4.350 -0.000 0.000 0.264 190 E C -0.402 176.174 176.600 -0.042 0.000 1.064 190 E CA -0.976 55.327 56.400 -0.161 0.000 0.900 190 E CB 1.276 30.683 29.700 -0.489 0.000 1.123 190 E HN -0.069 nan 8.360 nan 0.000 0.418 191 A N 1.227 123.979 122.820 -0.113 0.000 2.282 191 A HA 0.543 4.863 4.320 -0.000 0.000 0.319 191 A C -1.369 176.159 177.584 -0.093 0.000 1.121 191 A CA -0.658 51.375 52.037 -0.006 0.000 0.836 191 A CB 0.425 19.404 19.000 -0.036 0.000 1.146 191 A HN 0.553 nan 8.150 nan 0.000 0.494 192 Y N 0.824 121.201 120.300 0.129 0.000 2.338 192 Y HA 0.317 4.867 4.550 0.000 0.000 0.328 192 Y C 0.444 176.445 175.900 0.168 0.000 0.965 192 Y CA -0.444 57.783 58.100 0.211 0.000 1.208 192 Y CB 1.277 39.938 38.460 0.336 0.000 1.132 192 Y HN 0.741 nan 8.280 nan 0.000 0.469 193 E N 2.315 122.645 120.200 0.217 0.000 2.408 193 E HA 0.272 4.622 4.350 -0.000 0.000 0.259 193 E C -0.886 175.858 176.600 0.240 0.000 1.110 193 E CA 0.081 56.586 56.400 0.175 0.000 0.929 193 E CB 0.678 30.453 29.700 0.124 0.000 0.971 193 E HN 0.698 nan 8.360 nan 0.000 0.438 194 D N -1.606 118.904 120.400 0.183 0.000 2.648 194 D HA 0.298 4.938 4.640 -0.000 0.000 0.244 194 D C -1.529 174.855 176.300 0.140 0.000 1.244 194 D CA -0.726 53.404 54.000 0.217 0.000 0.772 194 D CB 0.811 41.761 40.800 0.249 0.000 1.379 194 D HN 0.133 nan 8.370 nan 0.000 0.428 195 V N 0.484 120.484 119.914 0.143 0.000 2.472 195 V HA 0.492 4.612 4.120 -0.000 0.000 0.290 195 V C -0.091 176.049 176.094 0.077 0.000 1.037 195 V CA -0.639 61.716 62.300 0.092 0.000 0.908 195 V CB 1.429 33.301 31.823 0.082 0.000 0.985 195 V HN 0.563 nan 8.190 nan 0.000 0.454 196 E N 2.521 122.749 120.200 0.047 0.000 2.129 196 E HA 0.527 4.876 4.350 -0.000 0.000 0.268 196 E C -1.410 175.201 176.600 0.018 0.000 0.900 196 E CA -0.452 55.966 56.400 0.030 0.000 0.755 196 E CB 2.183 31.894 29.700 0.018 0.000 1.117 196 E HN 0.489 nan 8.360 nan 0.000 0.410 197 V N 2.812 122.729 119.914 0.006 0.000 2.347 197 V HA 0.228 4.348 4.120 -0.000 0.000 0.280 197 V C -0.122 175.980 176.094 0.013 0.000 1.021 197 V CA -0.600 61.715 62.300 0.026 0.000 0.847 197 V CB 1.599 33.443 31.823 0.035 0.000 0.990 197 V HN 0.570 nan 8.190 nan 0.000 0.444 198 S N 5.409 121.114 115.700 0.008 0.000 2.420 198 S HA 0.499 4.968 4.470 -0.000 0.000 0.313 198 S C -0.426 174.133 174.600 -0.068 0.000 1.079 198 S CA -0.317 57.867 58.200 -0.027 0.000 1.104 198 S CB 0.748 63.934 63.200 -0.023 0.000 0.969 198 S HN 0.578 nan 8.310 nan 0.000 0.471 199 L N 5.426 126.570 121.223 -0.131 0.000 2.255 199 L HA 0.398 4.738 4.340 -0.000 0.000 0.289 199 L C -0.011 176.844 176.870 -0.025 0.000 1.046 199 L CA 0.057 54.749 54.840 -0.246 0.000 0.816 199 L CB 0.329 42.049 42.059 -0.565 0.000 1.197 199 L HN 0.596 nan 8.230 nan 0.000 0.427 200 N N 5.174 123.835 118.700 -0.066 0.000 2.485 200 N HA 0.475 5.215 4.740 -0.000 0.000 0.243 200 N C -1.228 174.261 175.510 -0.034 0.000 0.987 200 N CA -0.538 52.464 53.050 -0.079 0.000 0.940 200 N CB 0.563 38.992 38.487 -0.096 0.000 1.122 200 N HN 0.472 nan 8.380 nan 0.000 0.509 201 F N 1.573 121.408 119.950 -0.193 0.000 2.675 201 F HA 0.696 5.223 4.527 -0.000 0.000 0.324 201 F C -0.699 175.067 175.800 -0.056 0.000 1.106 201 F CA -1.223 56.677 58.000 -0.166 0.000 0.970 201 F CB 1.052 39.915 39.000 -0.228 0.000 1.385 201 F HN 0.356 nan 8.300 nan 0.000 0.489 202 R N 0.617 121.173 120.500 0.092 0.000 2.733 202 R HA 0.486 4.826 4.340 -0.000 0.000 0.272 202 R C -1.951 174.543 176.300 0.323 0.000 1.029 202 R CA -1.191 54.954 56.100 0.074 0.000 0.888 202 R CB 1.716 32.004 30.300 -0.019 0.000 1.251 202 R HN 0.805 nan 8.270 nan 0.000 0.464 203 K N 1.813 122.363 120.400 0.251 0.000 2.322 203 K HA 0.181 4.501 4.320 -0.000 0.000 0.283 203 K C -0.771 175.832 176.600 0.006 0.000 1.042 203 K CA -0.330 56.009 56.287 0.087 0.000 0.958 203 K CB 0.877 33.382 32.500 0.008 0.000 0.984 203 K HN 0.467 nan 8.250 nan 0.000 0.473 204 K N 2.350 122.721 120.400 -0.048 0.000 2.401 204 K HA 0.085 4.405 4.320 -0.000 0.000 0.278 204 K C 0.651 177.231 176.600 -0.035 0.000 1.018 204 K CA -0.150 56.122 56.287 -0.025 0.000 0.981 204 K CB 0.923 33.408 32.500 -0.026 0.000 0.933 204 K HN 0.802 nan 8.250 nan 0.000 0.477 205 G N 1.926 110.716 108.800 -0.018 0.000 2.485 205 G HA2 0.215 4.175 3.960 -0.000 0.000 0.260 205 G HA3 0.215 4.175 3.960 -0.000 0.000 0.260 205 G C -0.499 174.391 174.900 -0.017 0.000 1.459 205 G CA -0.077 45.013 45.100 -0.018 0.000 1.060 205 G HN 0.413 nan 8.290 nan 0.000 0.546 206 R N -1.867 118.625 120.500 -0.013 0.000 2.837 206 R HA 0.582 4.922 4.340 -0.000 0.000 0.271 206 R C 0.233 176.529 176.300 -0.006 0.000 0.993 206 R CA -0.492 55.602 56.100 -0.010 0.000 0.931 206 R CB 1.697 31.991 30.300 -0.010 0.000 1.206 206 R HN 0.637 nan 8.270 nan 0.000 0.474 207 S N 0.000 115.698 115.700 -0.004 0.000 2.498 207 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 207 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 207 S CB 0.000 63.200 63.200 0.000 0.000 0.593 207 S HN 0.000 nan 8.310 nan 0.000 0.517