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 3mlz_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLQESGPG LVKPSETLSL TcTVSGGSIS GFHWSWIRQP PGKGLEYIGY DATA SEQUENCE IYYSGSTSYN PSLKSRVSMS VDTSRNQFSL EVTAADTAVY YcARDFGEYF DATA SEQUENCE DLWGQGTLVT VSSASTKGPS VFPLAPSSKS TSGGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK VEPKSC 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 0.000 176.023 176.000 0.039 0.000 1.003 1 Q CA 0.000 55.822 55.803 0.032 0.000 1.022 1 Q CB 0.000 28.755 28.738 0.028 0.000 1.108 2 V N 2.573 122.511 119.914 0.041 0.000 2.508 2 V HA 0.242 4.362 4.120 -0.000 0.000 0.281 2 V C -0.597 175.540 176.094 0.072 0.000 1.041 2 V CA 0.597 62.928 62.300 0.053 0.000 1.016 2 V CB 0.900 32.750 31.823 0.045 0.000 0.984 2 V HN 0.399 nan 8.190 nan 0.000 0.478 3 Q N 4.710 124.555 119.800 0.076 0.000 2.347 3 Q HA 0.685 5.025 4.340 -0.000 0.000 0.271 3 Q C -1.273 174.781 176.000 0.090 0.000 1.064 3 Q CA -0.687 55.168 55.803 0.086 0.000 0.800 3 Q CB 2.730 31.509 28.738 0.067 0.000 1.304 3 Q HN 0.650 nan 8.270 nan 0.000 0.438 4 L N 0.635 121.926 121.223 0.113 0.000 2.322 4 L HA 0.752 5.092 4.340 -0.000 0.000 0.269 4 L C -0.606 176.305 176.870 0.069 0.000 1.012 4 L CA -1.120 53.773 54.840 0.089 0.000 0.815 4 L CB 1.387 43.529 42.059 0.139 0.000 1.295 4 L HN 0.509 nan 8.230 nan 0.000 0.438 5 Q N 0.985 120.798 119.800 0.022 0.000 2.263 5 Q HA 0.345 4.685 4.340 -0.000 0.000 0.262 5 Q C -1.608 174.405 176.000 0.022 0.000 0.984 5 Q CA -0.382 55.442 55.803 0.035 0.000 0.813 5 Q CB 2.134 30.889 28.738 0.029 0.000 1.299 5 Q HN 0.581 nan 8.270 nan 0.000 0.428 6 E N 1.104 121.348 120.200 0.072 0.000 2.331 6 E HA 0.634 4.984 4.350 -0.000 0.000 0.272 6 E C -0.932 175.722 176.600 0.090 0.000 1.036 6 E CA -0.083 56.395 56.400 0.130 0.000 0.864 6 E CB 1.419 31.243 29.700 0.207 0.000 1.035 6 E HN 0.570 nan 8.360 nan 0.000 0.408 7 S N 0.847 116.596 115.700 0.083 0.000 2.556 7 S HA 0.935 5.405 4.470 -0.000 0.000 0.271 7 S C -0.156 174.437 174.600 -0.012 0.000 1.135 7 S CA -0.333 57.883 58.200 0.027 0.000 0.858 7 S CB 2.028 65.236 63.200 0.012 0.000 1.114 7 S HN 0.833 nan 8.310 nan 0.000 0.468 8 G N 1.038 109.818 108.800 -0.035 0.000 2.353 8 G HA2 0.412 4.372 3.960 -0.000 0.000 0.308 8 G HA3 0.412 4.372 3.960 -0.000 0.000 0.308 8 G C -3.276 171.584 174.900 -0.067 0.000 1.418 8 G CA -0.576 44.480 45.100 -0.074 0.000 0.966 8 G HN 0.811 nan 8.290 nan 0.000 0.638 9 P HA 0.214 nan 4.420 nan 0.000 0.268 9 P C 0.976 178.241 177.300 -0.059 0.000 1.189 9 P CA 0.820 63.883 63.100 -0.061 0.000 0.771 9 P CB 0.621 32.277 31.700 -0.074 0.000 0.822 10 G N 0.641 109.424 108.800 -0.028 0.000 2.833 10 G HA2 0.201 4.161 3.960 -0.000 0.000 0.210 10 G HA3 0.201 4.161 3.960 -0.000 0.000 0.210 10 G C 0.069 174.976 174.900 0.011 0.000 1.139 10 G CA 0.102 45.196 45.100 -0.011 0.000 0.771 10 G HN 0.525 nan 8.290 nan 0.000 0.535 11 L N 1.181 122.415 121.223 0.018 0.000 2.436 11 L HA 0.758 5.098 4.340 -0.000 0.000 0.268 11 L C -1.856 175.030 176.870 0.027 0.000 0.974 11 L CA -0.668 54.207 54.840 0.059 0.000 0.826 11 L CB 2.075 44.209 42.059 0.124 0.000 1.291 11 L HN -0.132 nan 8.230 nan 0.000 0.406 12 V N 4.299 124.224 119.914 0.018 0.000 2.777 12 V HA 0.420 4.540 4.120 -0.000 0.000 0.306 12 V C -0.314 175.767 176.094 -0.023 0.000 1.112 12 V CA -1.048 61.240 62.300 -0.021 0.000 0.917 12 V CB 2.179 33.964 31.823 -0.063 0.000 1.018 12 V HN 0.669 nan 8.190 nan 0.000 0.426 13 K N 4.732 125.112 120.400 -0.034 0.000 2.322 13 K HA 0.322 4.642 4.320 -0.000 0.000 0.283 13 K C -2.499 174.069 176.600 -0.053 0.000 1.042 13 K CA -1.576 54.681 56.287 -0.050 0.000 0.958 13 K CB 0.931 33.400 32.500 -0.051 0.000 0.984 13 K HN 0.363 nan 8.250 nan 0.000 0.473 14 P HA -0.178 nan 4.420 nan 0.000 0.266 14 P C 0.710 177.981 177.300 -0.050 0.000 1.186 14 P CA 0.714 63.782 63.100 -0.053 0.000 0.767 14 P CB 0.607 32.273 31.700 -0.057 0.000 0.820 15 S N -0.689 114.984 115.700 -0.046 0.000 2.061 15 S HA -0.249 4.221 4.470 -0.000 0.000 0.236 15 S C 0.378 174.950 174.600 -0.047 0.000 1.096 15 S CA 1.475 59.649 58.200 -0.043 0.000 1.537 15 S CB -2.147 61.029 63.200 -0.040 0.000 1.961 15 S HN 0.620 nan 8.310 nan 0.000 0.571 16 E N 1.538 121.708 120.200 -0.051 0.000 2.416 16 E HA 0.381 4.731 4.350 -0.000 0.000 0.254 16 E C 0.026 176.585 176.600 -0.069 0.000 1.241 16 E CA 0.419 56.785 56.400 -0.056 0.000 0.969 16 E CB 0.178 29.845 29.700 -0.055 0.000 0.999 16 E HN 0.400 nan 8.360 nan 0.000 0.481 17 T N 1.372 115.880 114.554 -0.077 0.000 2.817 17 T HA 0.231 4.581 4.350 -0.000 0.000 0.293 17 T C -0.125 174.498 174.700 -0.127 0.000 0.964 17 T CA -0.424 61.616 62.100 -0.099 0.000 1.085 17 T CB 0.257 69.067 68.868 -0.096 0.000 0.921 17 T HN 0.227 nan 8.240 nan 0.000 0.502 18 L N 3.532 124.657 121.223 -0.164 0.000 2.319 18 L HA 0.459 4.799 4.340 -0.000 0.000 0.280 18 L C -0.231 176.477 176.870 -0.270 0.000 1.099 18 L CA 0.111 54.812 54.840 -0.230 0.000 0.828 18 L CB 0.504 42.384 42.059 -0.298 0.000 1.150 18 L HN 0.573 nan 8.230 nan 0.000 0.442 19 S N 5.776 121.318 115.700 -0.264 0.000 2.526 19 S HA 0.782 5.252 4.470 -0.000 0.000 0.293 19 S C -0.840 173.571 174.600 -0.315 0.000 1.092 19 S CA -0.594 57.439 58.200 -0.279 0.000 0.980 19 S CB 1.947 65.036 63.200 -0.185 0.000 1.048 19 S HN 0.538 nan 8.310 nan 0.000 0.483 20 L N 1.459 122.445 121.223 -0.395 0.000 2.465 20 L HA 0.644 4.984 4.340 -0.000 0.000 0.257 20 L C -0.977 175.745 176.870 -0.246 0.000 0.988 20 L CA -0.640 53.970 54.840 -0.385 0.000 0.827 20 L CB 2.827 44.457 42.059 -0.714 0.000 1.397 20 L HN 0.566 nan 8.230 nan 0.000 0.410 21 T N 0.086 114.643 114.554 0.005 0.000 2.881 21 T HA 0.271 4.621 4.350 -0.000 0.000 0.290 21 T C -1.071 173.731 174.700 0.170 0.000 1.000 21 T CA -0.345 61.813 62.100 0.098 0.000 0.978 21 T CB 1.818 70.690 68.868 0.007 0.000 0.997 21 T HN 0.573 nan 8.240 nan 0.000 0.443 22 c N 3.115 121.666 118.600 -0.082 0.000 2.330 22 c HA 0.718 5.288 4.570 -0.000 0.000 0.344 22 c C 0.513 174.410 174.090 -0.321 0.000 1.273 22 c CA 0.039 56.093 56.329 -0.458 0.000 1.879 22 c CB -0.375 41.286 42.510 -1.415 0.000 2.376 22 c HN 0.918 nan 8.230 nan 0.000 0.534 23 T N 5.263 119.723 114.554 -0.156 0.000 2.770 23 T HA 0.533 4.883 4.350 -0.000 0.000 0.283 23 T C -0.516 174.145 174.700 -0.065 0.000 0.988 23 T CA -0.229 61.819 62.100 -0.088 0.000 0.957 23 T CB 0.987 69.831 68.868 -0.040 0.000 0.930 23 T HN 0.595 nan 8.240 nan 0.000 0.443 24 V N 3.955 123.824 119.914 -0.075 0.000 2.547 24 V HA 0.843 4.963 4.120 -0.000 0.000 0.299 24 V C -0.024 176.057 176.094 -0.021 0.000 1.040 24 V CA -0.770 61.494 62.300 -0.060 0.000 0.913 24 V CB 1.750 33.463 31.823 -0.184 0.000 0.992 24 V HN 1.051 nan 8.190 nan 0.000 0.449 25 S N 0.976 116.684 115.700 0.013 0.000 2.550 25 S HA 0.787 5.257 4.470 -0.000 0.000 0.270 25 S C 0.434 175.055 174.600 0.034 0.000 1.145 25 S CA -0.002 58.210 58.200 0.020 0.000 0.852 25 S CB 1.713 64.924 63.200 0.018 0.000 1.119 25 S HN 2.067 nan 8.310 nan 0.000 0.465 26 G N 0.064 108.883 108.800 0.031 0.000 2.253 26 G HA2 0.186 4.146 3.960 -0.000 0.000 0.251 26 G HA3 0.186 4.146 3.960 -0.000 0.000 0.251 26 G C 0.499 175.425 174.900 0.042 0.000 0.998 26 G CA 0.137 45.258 45.100 0.035 0.000 0.621 26 G HN 1.878 nan 8.290 nan 0.000 0.524 27 G N -1.091 107.740 108.800 0.052 0.000 2.684 27 G HA2 0.676 4.636 3.960 -0.000 0.000 0.290 27 G HA3 0.676 4.636 3.960 -0.000 0.000 0.290 27 G C -0.677 174.272 174.900 0.082 0.000 1.425 27 G CA 0.774 45.918 45.100 0.073 0.000 0.822 27 G HN 1.047 nan 8.290 nan 0.000 0.482 28 S N -0.726 115.044 115.700 0.116 0.000 2.586 28 S HA 0.331 4.801 4.470 -0.000 0.000 0.274 28 S C 1.669 176.400 174.600 0.219 0.000 1.281 28 S CA -0.846 57.421 58.200 0.112 0.000 1.035 28 S CB 0.476 63.724 63.200 0.080 0.000 0.962 28 S HN 0.359 nan 8.310 nan 0.000 0.512 29 I N 2.663 123.303 120.570 0.116 0.000 2.361 29 I HA -0.063 4.107 4.170 -0.000 0.000 0.251 29 I C 1.319 177.676 176.117 0.401 0.000 1.133 29 I CA 0.841 62.238 61.300 0.161 0.000 1.413 29 I CB -1.768 36.174 38.000 -0.097 0.000 1.073 29 I HN 0.453 nan 8.210 nan 0.000 0.424 30 S N 0.986 116.733 115.700 0.079 0.000 2.575 30 S HA 0.277 4.747 4.470 -0.000 0.000 0.295 30 S C 1.330 175.661 174.600 -0.449 0.000 1.267 30 S CA 0.775 58.733 58.200 -0.404 0.000 1.074 30 S CB 0.277 63.236 63.200 -0.402 0.000 0.829 30 S HN 0.695 nan 8.310 nan 0.000 0.497 31 G N 2.228 110.433 108.800 -0.992 0.000 2.175 31 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.244 31 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.244 31 G C -0.183 174.295 174.900 -0.703 0.000 0.982 31 G CA -0.391 44.244 45.100 -0.775 0.000 0.641 31 G HN 0.557 nan 8.290 nan 0.000 0.527 32 F N -0.172 119.749 119.950 -0.049 0.000 2.579 32 F HA 0.741 5.268 4.527 -0.000 0.000 0.324 32 F C 0.575 176.292 175.800 -0.140 0.000 1.058 32 F CA -1.107 56.802 58.000 -0.152 0.000 0.944 32 F CB 1.404 40.085 39.000 -0.531 0.000 1.245 32 F HN 0.031 nan 8.300 nan 0.000 0.477 33 H N -0.403 118.685 119.070 0.030 0.000 2.481 33 H HA 0.429 4.985 4.556 -0.000 0.000 0.339 33 H C -1.403 173.725 175.328 -0.334 0.000 1.131 33 H CA -0.514 55.563 56.048 0.048 0.000 1.301 33 H CB 0.902 30.587 29.762 -0.129 0.000 1.476 33 H HN 0.468 nan 8.280 nan 0.000 0.529 34 W N 0.523 121.856 121.300 0.054 0.000 3.032 34 W HA 0.623 5.283 4.660 -0.000 0.000 0.335 34 W C -0.693 175.800 176.519 -0.043 0.000 1.154 34 W CA -0.504 56.689 57.345 -0.253 0.000 1.204 34 W CB 1.838 30.613 29.460 -1.141 0.000 1.416 34 W HN 0.396 nan 8.180 nan 0.000 0.521 35 S N 0.316 116.182 115.700 0.275 0.000 2.569 35 S HA 0.548 5.018 4.470 -0.000 0.000 0.280 35 S C -1.823 172.821 174.600 0.073 0.000 1.111 35 S CA -0.805 57.580 58.200 0.308 0.000 0.887 35 S CB 1.230 64.682 63.200 0.420 0.000 1.095 35 S HN 0.358 nan 8.310 nan 0.000 0.476 36 W N 1.789 123.242 121.300 0.254 0.000 2.469 36 W HA 0.738 5.398 4.660 -0.000 0.000 0.320 36 W C -0.540 175.989 176.519 0.016 0.000 1.086 36 W CA -0.430 57.006 57.345 0.153 0.000 1.211 36 W CB 0.620 30.180 29.460 0.166 0.000 1.298 36 W HN 0.328 nan 8.180 nan 0.000 0.525 37 I N 3.917 124.635 120.570 0.247 0.000 2.534 37 I HA 0.426 4.596 4.170 -0.000 0.000 0.288 37 I C -0.070 176.185 176.117 0.231 0.000 1.077 37 I CA -1.280 60.105 61.300 0.141 0.000 1.051 37 I CB 1.646 39.618 38.000 -0.046 0.000 1.234 37 I HN 0.445 nan 8.210 nan 0.000 0.425 38 R N 4.699 125.227 120.500 0.046 0.000 2.782 38 R HA 0.738 5.077 4.340 -0.000 0.000 0.258 38 R C -0.982 175.278 176.300 -0.067 0.000 1.055 38 R CA -0.885 55.069 56.100 -0.243 0.000 1.065 38 R CB 1.910 31.721 30.300 -0.816 0.000 1.172 38 R HN 0.625 nan 8.270 nan 0.000 0.510 39 Q N 1.271 120.989 119.800 -0.137 0.000 2.374 39 Q HA 0.375 4.715 4.340 -0.000 0.000 0.250 39 Q C -2.667 173.304 176.000 -0.048 0.000 0.918 39 Q CA -2.155 53.647 55.803 -0.002 0.000 0.778 39 Q CB 2.653 31.491 28.738 0.167 0.000 1.328 39 Q HN 0.449 nan 8.270 nan 0.000 0.445 40 P HA 0.158 nan 4.420 nan 0.000 0.271 40 P C -2.590 174.723 177.300 0.021 0.000 1.216 40 P CA -1.077 62.017 63.100 -0.009 0.000 0.776 40 P CB 0.195 31.895 31.700 -0.001 0.000 0.881 41 P HA 0.074 nan 4.420 nan 0.000 0.267 41 P C 1.057 178.387 177.300 0.051 0.000 1.205 41 P CA 0.917 64.047 63.100 0.050 0.000 0.765 41 P CB 0.157 31.896 31.700 0.065 0.000 0.828 42 G N 1.520 110.353 108.800 0.054 0.000 2.267 42 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.257 42 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.257 42 G C 0.422 175.347 174.900 0.042 0.000 0.998 42 G CA 0.143 45.273 45.100 0.050 0.000 0.620 42 G HN 0.504 nan 8.290 nan 0.000 0.529 43 K N 0.844 121.268 120.400 0.041 0.000 2.399 43 K HA 0.640 4.960 4.320 -0.000 0.000 0.247 43 K C 1.163 177.790 176.600 0.045 0.000 1.036 43 K CA 0.154 56.464 56.287 0.038 0.000 0.977 43 K CB 0.341 32.859 32.500 0.031 0.000 1.272 43 K HN 0.326 nan 8.250 nan 0.000 0.501 44 G N -0.142 108.686 108.800 0.046 0.000 2.583 44 G HA2 0.523 4.483 3.960 -0.000 0.000 0.280 44 G HA3 0.523 4.483 3.960 -0.000 0.000 0.280 44 G C -0.712 174.232 174.900 0.073 0.000 1.376 44 G CA -0.701 44.433 45.100 0.056 0.000 1.043 44 G HN 0.279 nan 8.290 nan 0.000 0.538 45 L N 0.002 121.280 121.223 0.090 0.000 2.309 45 L HA 0.486 4.826 4.340 -0.000 0.000 0.282 45 L C 0.084 177.031 176.870 0.128 0.000 1.036 45 L CA -0.413 54.502 54.840 0.125 0.000 0.806 45 L CB 1.808 43.960 42.059 0.155 0.000 1.220 45 L HN 0.612 nan 8.230 nan 0.000 0.429 46 E N 2.712 122.988 120.200 0.125 0.000 2.199 46 E HA 0.218 4.568 4.350 -0.000 0.000 0.265 46 E C -1.657 175.055 176.600 0.186 0.000 0.882 46 E CA -0.790 55.696 56.400 0.143 0.000 0.759 46 E CB 1.588 31.342 29.700 0.090 0.000 1.148 46 E HN 0.499 nan 8.360 nan 0.000 0.412 47 Y N 5.093 125.448 120.300 0.091 0.000 2.316 47 Y HA 0.307 4.857 4.550 -0.000 0.000 0.331 47 Y C 0.138 176.123 175.900 0.143 0.000 1.083 47 Y CA -0.209 57.954 58.100 0.106 0.000 1.206 47 Y CB 0.780 39.348 38.460 0.180 0.000 1.195 47 Y HN 0.620 nan 8.280 nan 0.000 0.497 48 I N 4.312 124.699 120.570 -0.305 0.000 2.628 48 I HA 0.318 4.488 4.170 -0.000 0.000 0.255 48 I C 1.195 176.976 176.117 -0.561 0.000 1.119 48 I CA 0.941 62.082 61.300 -0.265 0.000 1.448 48 I CB 0.058 38.051 38.000 -0.010 0.000 1.133 48 I HN 0.893 nan 8.210 nan 0.000 0.438 49 G N -0.429 107.802 108.800 -0.948 0.000 2.324 49 G HA2 0.310 4.270 3.960 -0.000 0.000 0.293 49 G HA3 0.310 4.270 3.960 -0.000 0.000 0.293 49 G C -2.039 172.917 174.900 0.092 0.000 1.297 49 G CA -0.524 44.267 45.100 -0.516 0.000 0.853 49 G HN 0.055 nan 8.290 nan 0.000 0.535 50 Y N -1.309 119.165 120.300 0.289 0.000 2.581 50 Y HA 0.875 5.425 4.550 -0.000 0.000 0.345 50 Y C -0.913 175.182 175.900 0.325 0.000 1.036 50 Y CA -1.947 56.362 58.100 0.349 0.000 1.042 50 Y CB 1.826 40.511 38.460 0.373 0.000 1.289 50 Y HN 0.815 nan 8.280 nan 0.000 0.471 51 I N 2.838 123.784 120.570 0.627 0.000 2.545 51 I HA 0.451 4.621 4.170 -0.000 0.000 0.292 51 I C -1.689 174.748 176.117 0.533 0.000 1.040 51 I CA -1.061 60.543 61.300 0.507 0.000 1.068 51 I CB 1.445 39.678 38.000 0.388 0.000 1.251 51 I HN 0.791 nan 8.210 nan 0.000 0.424 52 Y N 7.226 127.699 120.300 0.288 0.000 2.301 52 Y HA 0.144 4.694 4.550 -0.000 0.000 0.325 52 Y C 0.716 176.659 175.900 0.071 0.000 1.203 52 Y CA -0.774 57.372 58.100 0.077 0.000 1.255 52 Y CB 0.803 39.240 38.460 -0.038 0.000 1.232 52 Y HN 0.657 nan 8.280 nan 0.000 0.501 53 Y N 1.239 121.277 120.300 -0.438 0.000 2.228 53 Y HA -0.248 4.301 4.550 -0.000 0.000 0.285 53 Y C 1.848 177.587 175.900 -0.269 0.000 1.178 53 Y CA 1.769 59.690 58.100 -0.299 0.000 1.202 53 Y CB -1.036 37.241 38.460 -0.305 0.000 0.974 53 Y HN 0.447 nan 8.280 nan 0.000 0.527 54 S N -0.832 114.060 115.700 -1.345 0.000 2.603 54 S HA 0.373 4.843 4.470 -0.000 0.000 0.220 54 S C 1.712 176.139 174.600 -0.288 0.000 0.967 54 S CA 0.341 58.008 58.200 -0.889 0.000 0.920 54 S CB -0.263 62.415 63.200 -0.869 0.000 0.773 54 S HN 1.178 nan 8.310 nan 0.000 0.529 55 G N 1.249 109.968 108.800 -0.135 0.000 2.238 55 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.217 55 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.217 55 G C 0.275 175.229 174.900 0.090 0.000 0.996 55 G CA -0.027 45.083 45.100 0.017 0.000 0.632 55 G HN 1.359 nan 8.290 nan 0.000 0.503 56 S N 0.750 116.527 115.700 0.129 0.000 2.568 56 S HA 0.575 5.045 4.470 -0.000 0.000 0.282 56 S C 0.411 175.106 174.600 0.159 0.000 1.338 56 S CA 1.263 59.545 58.200 0.136 0.000 1.045 56 S CB 1.430 64.727 63.200 0.162 0.000 0.873 56 S HN 1.834 nan 8.310 nan 0.000 0.516 57 T N -1.569 112.979 114.554 -0.010 0.000 2.864 57 T HA 0.762 5.112 4.350 -0.000 0.000 0.289 57 T C -0.553 173.848 174.700 -0.497 0.000 1.082 57 T CA -0.745 61.228 62.100 -0.210 0.000 1.009 57 T CB 1.627 70.212 68.868 -0.472 0.000 1.234 57 T HN 1.074 nan 8.240 nan 0.000 0.526 58 S N 0.143 115.340 115.700 -0.839 0.000 2.616 58 S HA 0.502 4.972 4.470 -0.000 0.000 0.276 58 S C -2.052 172.226 174.600 -0.538 0.000 1.159 58 S CA -0.808 56.910 58.200 -0.803 0.000 1.000 58 S CB 0.359 62.941 63.200 -1.029 0.000 1.117 58 S HN 0.690 nan 8.310 nan 0.000 0.464 59 Y N 3.081 123.301 120.300 -0.134 0.000 2.352 59 Y HA 0.391 4.941 4.550 -0.000 0.000 0.339 59 Y C 0.821 176.724 175.900 0.004 0.000 0.992 59 Y CA -1.061 56.993 58.100 -0.076 0.000 1.100 59 Y CB 1.192 39.624 38.460 -0.045 0.000 1.192 59 Y HN 0.777 nan 8.280 nan 0.000 0.458 60 N N 4.658 123.475 118.700 0.196 0.000 2.223 60 N HA -0.096 4.644 4.740 -0.000 0.000 0.271 60 N C -1.940 173.664 175.510 0.156 0.000 1.315 60 N CA -0.732 52.456 53.050 0.231 0.000 0.835 60 N CB 0.776 39.383 38.487 0.199 0.000 1.066 60 N HN 0.351 nan 8.380 nan 0.000 0.486 61 P HA -0.168 nan 4.420 nan 0.000 0.221 61 P C 1.092 178.437 177.300 0.075 0.000 1.145 61 P CA 0.984 64.140 63.100 0.094 0.000 0.795 61 P CB 0.138 31.884 31.700 0.076 0.000 0.775 62 S N -1.219 114.527 115.700 0.077 0.000 2.414 62 S HA -0.033 4.437 4.470 -0.000 0.000 0.227 62 S C 1.675 176.299 174.600 0.041 0.000 1.022 62 S CA 0.886 59.120 58.200 0.056 0.000 0.958 62 S CB -1.192 62.044 63.200 0.060 0.000 0.797 62 S HN 0.107 nan 8.310 nan 0.000 0.493 63 L N 0.290 121.538 121.223 0.042 0.000 2.556 63 L HA 0.278 4.618 4.340 -0.000 0.000 0.226 63 L C 2.577 179.439 176.870 -0.012 0.000 1.089 63 L CA 0.025 54.869 54.840 0.007 0.000 0.864 63 L CB -0.470 41.583 42.059 -0.010 0.000 1.067 63 L HN 0.194 nan 8.230 nan 0.000 0.477 64 K N 1.740 122.163 120.400 0.038 0.000 2.148 64 K HA -0.298 4.022 4.320 -0.000 0.000 0.213 64 K C 2.029 178.640 176.600 0.018 0.000 1.050 64 K CA 2.456 58.788 56.287 0.075 0.000 0.932 64 K CB -0.280 32.299 32.500 0.132 0.000 0.717 64 K HN 0.459 nan 8.250 nan 0.000 0.462 65 S N -0.518 115.188 115.700 0.010 0.000 2.555 65 S HA 0.007 4.477 4.470 -0.000 0.000 0.230 65 S C 1.726 176.306 174.600 -0.034 0.000 0.978 65 S CA 0.433 58.632 58.200 -0.002 0.000 0.934 65 S CB 0.082 63.284 63.200 0.004 0.000 0.766 65 S HN 0.311 nan 8.310 nan 0.000 0.533 66 R N -0.530 119.932 120.500 -0.064 0.000 2.469 66 R HA 0.401 4.741 4.340 -0.000 0.000 0.250 66 R C -0.300 175.914 176.300 -0.142 0.000 0.909 66 R CA 0.106 56.157 56.100 -0.083 0.000 1.050 66 R CB 1.109 31.371 30.300 -0.064 0.000 1.256 66 R HN 0.368 nan 8.270 nan 0.000 0.550 67 V N 0.174 119.955 119.914 -0.220 0.000 2.769 67 V HA 0.565 4.685 4.120 -0.000 0.000 0.312 67 V C -1.053 174.699 176.094 -0.570 0.000 1.058 67 V CA -0.319 61.760 62.300 -0.369 0.000 0.952 67 V CB 2.047 33.639 31.823 -0.383 0.000 1.019 67 V HN 0.037 nan 8.190 nan 0.000 0.445 68 S N 6.037 121.437 115.700 -0.500 0.000 2.603 68 S HA 0.730 5.200 4.470 -0.000 0.000 0.274 68 S C -1.052 173.459 174.600 -0.149 0.000 1.168 68 S CA -0.642 57.355 58.200 -0.338 0.000 0.963 68 S CB 1.053 64.164 63.200 -0.149 0.000 1.078 68 S HN 0.706 nan 8.310 nan 0.000 0.477 69 M N 2.940 122.602 119.600 0.103 0.000 2.591 69 M HA 0.670 5.150 4.480 -0.000 0.000 0.306 69 M C -0.612 175.857 176.300 0.282 0.000 1.190 69 M CA -0.746 54.712 55.300 0.263 0.000 0.889 69 M CB 2.441 35.323 32.600 0.471 0.000 1.728 69 M HN 0.659 nan 8.290 nan 0.000 0.458 70 S N 0.577 116.445 115.700 0.280 0.000 2.550 70 S HA 0.807 5.277 4.470 -0.000 0.000 0.270 70 S C -1.749 173.001 174.600 0.249 0.000 1.145 70 S CA -0.826 57.503 58.200 0.215 0.000 0.852 70 S CB 2.210 65.493 63.200 0.137 0.000 1.119 70 S HN 0.687 nan 8.310 nan 0.000 0.465 71 V N 1.511 121.533 119.914 0.180 0.000 2.656 71 V HA 0.670 4.790 4.120 -0.000 0.000 0.307 71 V C -1.721 174.434 176.094 0.102 0.000 1.051 71 V CA -0.461 61.938 62.300 0.166 0.000 0.893 71 V CB 1.898 33.791 31.823 0.117 0.000 0.999 71 V HN 1.072 nan 8.190 nan 0.000 0.426 72 D N 3.828 124.282 120.400 0.090 0.000 2.438 72 D HA 0.294 4.934 4.640 -0.000 0.000 0.257 72 D C 1.219 177.541 176.300 0.038 0.000 1.148 72 D CA 0.185 54.218 54.000 0.056 0.000 0.902 72 D CB 1.657 42.486 40.800 0.049 0.000 1.062 72 D HN 0.698 nan 8.370 nan 0.000 0.518 73 T N 0.321 114.899 114.554 0.040 0.000 2.665 73 T HA -0.233 4.117 4.350 -0.000 0.000 0.268 73 T C 1.920 176.635 174.700 0.025 0.000 1.035 73 T CA 1.875 63.998 62.100 0.039 0.000 1.151 73 T CB -0.294 68.610 68.868 0.060 0.000 0.862 73 T HN 0.387 nan 8.240 nan 0.000 0.438 74 S N 2.502 118.217 115.700 0.024 0.000 2.356 74 S HA -0.095 4.375 4.470 -0.000 0.000 0.223 74 S C 2.054 176.661 174.600 0.011 0.000 1.032 74 S CA 0.611 58.821 58.200 0.017 0.000 1.005 74 S CB -0.427 62.783 63.200 0.017 0.000 0.867 74 S HN 0.464 nan 8.310 nan 0.000 0.449 75 R N 1.385 121.892 120.500 0.010 0.000 2.307 75 R HA 0.177 4.517 4.340 -0.000 0.000 0.199 75 R C 0.049 176.346 176.300 -0.004 0.000 1.000 75 R CA 0.431 56.533 56.100 0.004 0.000 1.023 75 R CB -0.647 29.657 30.300 0.007 0.000 0.908 75 R HN 0.429 nan 8.270 nan 0.000 0.473 76 N N 1.716 120.411 118.700 -0.007 0.000 2.756 76 N HA -0.171 4.569 4.740 -0.000 0.000 0.248 76 N C -1.316 174.166 175.510 -0.046 0.000 1.062 76 N CA 0.825 53.855 53.050 -0.033 0.000 0.696 76 N CB -0.682 37.786 38.487 -0.031 0.000 0.946 76 N HN 0.397 nan 8.380 nan 0.000 0.548 77 Q N -0.083 119.711 119.800 -0.010 0.000 2.389 77 Q HA 0.645 4.985 4.340 -0.000 0.000 0.277 77 Q C -0.566 175.509 176.000 0.125 0.000 1.082 77 Q CA -0.897 54.911 55.803 0.009 0.000 0.810 77 Q CB 1.813 30.552 28.738 0.001 0.000 1.374 77 Q HN 0.312 nan 8.270 nan 0.000 0.422 78 F N -1.138 118.773 119.950 -0.064 0.000 2.664 78 F HA 0.889 5.416 4.527 -0.000 0.000 0.329 78 F C -0.605 175.376 175.800 0.302 0.000 1.090 78 F CA -0.924 57.118 58.000 0.071 0.000 0.978 78 F CB 1.789 40.805 39.000 0.028 0.000 1.378 78 F HN 0.530 nan 8.300 nan 0.000 0.495 79 S N 1.213 117.186 115.700 0.454 0.000 2.565 79 S HA 0.748 5.218 4.470 -0.000 0.000 0.269 79 S C -2.086 172.605 174.600 0.152 0.000 1.153 79 S CA -0.772 57.600 58.200 0.287 0.000 0.835 79 S CB 1.826 65.086 63.200 0.101 0.000 1.122 79 S HN 1.280 nan 8.310 nan 0.000 0.462 80 L N 0.398 121.379 121.223 -0.404 0.000 2.354 80 L HA 0.830 5.170 4.340 -0.000 0.000 0.264 80 L C -1.142 175.485 176.870 -0.406 0.000 1.008 80 L CA -0.158 54.330 54.840 -0.586 0.000 0.819 80 L CB 1.869 43.108 42.059 -1.366 0.000 1.339 80 L HN 0.889 nan 8.230 nan 0.000 0.420 81 E N 3.087 123.101 120.200 -0.310 0.000 2.314 81 E HA 0.762 5.112 4.350 -0.000 0.000 0.272 81 E C -1.638 174.821 176.600 -0.235 0.000 0.884 81 E CA -0.560 55.694 56.400 -0.244 0.000 0.753 81 E CB 2.701 32.302 29.700 -0.165 0.000 1.213 81 E HN 0.624 nan 8.360 nan 0.000 0.432 82 V N -1.563 118.322 119.914 -0.048 0.000 3.155 82 V HA 0.654 4.774 4.120 -0.000 0.000 0.272 82 V C -0.597 175.478 176.094 -0.032 0.000 1.639 82 V CA -0.922 61.355 62.300 -0.039 0.000 1.006 82 V CB 1.254 33.047 31.823 -0.049 0.000 1.244 82 V HN 0.862 nan 8.190 nan 0.000 0.458 83 T N -0.839 113.702 114.554 -0.021 0.000 2.742 83 T HA 0.860 5.210 4.350 -0.000 0.000 0.282 83 T C 1.341 176.031 174.700 -0.017 0.000 1.025 83 T CA 0.074 62.160 62.100 -0.024 0.000 1.020 83 T CB 1.502 70.357 68.868 -0.022 0.000 1.317 83 T HN 2.221 nan 8.240 nan 0.000 0.538 84 A N 0.684 123.488 122.820 -0.027 0.000 1.929 84 A HA -0.040 4.280 4.320 -0.000 0.000 0.221 84 A C 2.551 180.129 177.584 -0.009 0.000 1.211 84 A CA 2.944 54.964 52.037 -0.029 0.000 0.657 84 A CB -1.740 17.235 19.000 -0.042 0.000 0.827 84 A HN 1.565 nan 8.150 nan 0.000 0.462 85 A N -0.821 121.997 122.820 -0.003 0.000 2.186 85 A HA -0.122 4.198 4.320 -0.000 0.000 0.219 85 A C 1.356 178.957 177.584 0.029 0.000 1.159 85 A CA 1.626 53.668 52.037 0.008 0.000 0.680 85 A CB -0.419 18.584 19.000 0.005 0.000 0.787 85 A HN 0.550 nan 8.150 nan 0.000 0.467 86 D N -0.474 119.955 120.400 0.048 0.000 2.339 86 D HA 0.029 4.669 4.640 -0.000 0.000 0.217 86 D C -0.054 176.354 176.300 0.180 0.000 1.050 86 D CA 0.365 54.434 54.000 0.114 0.000 0.856 86 D CB -0.114 40.746 40.800 0.100 0.000 0.922 86 D HN 0.179 nan 8.370 nan 0.000 0.518 87 T N 1.670 116.287 114.554 0.105 0.000 2.784 87 T HA 0.413 4.763 4.350 -0.000 0.000 0.291 87 T C 0.157 174.921 174.700 0.107 0.000 0.942 87 T CA 0.044 62.216 62.100 0.120 0.000 1.161 87 T CB 0.609 69.514 68.868 0.061 0.000 0.885 87 T HN 0.112 nan 8.240 nan 0.000 0.534 88 A N 3.361 126.290 122.820 0.180 0.000 2.608 88 A HA 0.635 4.955 4.320 -0.000 0.000 0.292 88 A C -0.620 176.993 177.584 0.050 0.000 1.066 88 A CA -0.756 51.271 52.037 -0.017 0.000 0.676 88 A CB 1.037 19.818 19.000 -0.365 0.000 1.277 88 A HN 0.541 nan 8.150 nan 0.000 0.413 89 V N 1.521 121.392 119.914 -0.072 0.000 2.521 89 V HA 0.189 4.309 4.120 -0.000 0.000 0.286 89 V C -0.936 174.975 176.094 -0.305 0.000 1.034 89 V CA 0.733 62.944 62.300 -0.148 0.000 1.045 89 V CB -0.074 31.580 31.823 -0.281 0.000 0.974 89 V HN 0.631 nan 8.190 nan 0.000 0.480 90 Y N 5.154 125.336 120.300 -0.197 0.000 2.331 90 Y HA 0.538 5.088 4.550 -0.000 0.000 0.338 90 Y C -0.170 175.722 175.900 -0.013 0.000 0.976 90 Y CA -0.584 57.499 58.100 -0.029 0.000 1.137 90 Y CB 0.997 39.489 38.460 0.052 0.000 1.172 90 Y HN 0.527 nan 8.280 nan 0.000 0.478 91 Y N 1.919 122.442 120.300 0.371 0.000 2.387 91 Y HA 0.550 5.100 4.550 -0.000 0.000 0.330 91 Y C 0.438 176.442 175.900 0.172 0.000 1.133 91 Y CA -1.328 56.961 58.100 0.315 0.000 1.152 91 Y CB 1.105 39.810 38.460 0.408 0.000 1.215 91 Y HN 0.667 nan 8.280 nan 0.000 0.466 92 c N 0.465 119.108 118.600 0.071 0.000 2.470 92 c HA 1.036 5.606 4.570 -0.000 0.000 0.341 92 c C -0.155 173.870 174.090 -0.110 0.000 1.190 92 c CA -0.856 55.234 56.329 -0.399 0.000 1.904 92 c CB 0.547 42.408 42.510 -1.081 0.000 2.354 92 c HN 1.060 nan 8.230 nan 0.000 0.509 93 A N 1.731 124.526 122.820 -0.042 0.000 2.604 93 A HA 0.812 5.132 4.320 -0.000 0.000 0.295 93 A C -0.954 176.680 177.584 0.083 0.000 1.067 93 A CA -0.639 51.323 52.037 -0.125 0.000 0.683 93 A CB 1.156 19.742 19.000 -0.690 0.000 1.281 93 A HN 1.018 nan 8.150 nan 0.000 0.407 94 R N 0.688 121.138 120.500 -0.083 0.000 2.404 94 R HA 0.492 4.832 4.340 -0.000 0.000 0.291 94 R C -1.204 174.950 176.300 -0.243 0.000 1.025 94 R CA -0.438 55.390 56.100 -0.453 0.000 0.991 94 R CB 0.720 30.538 30.300 -0.803 0.000 1.053 94 R HN 0.789 nan 8.270 nan 0.000 0.479 95 D N 2.702 122.924 120.400 -0.297 0.000 2.385 95 D HA 0.429 5.069 4.640 -0.000 0.000 0.254 95 D C -0.599 175.578 176.300 -0.205 0.000 1.053 95 D CA -0.023 53.765 54.000 -0.354 0.000 0.992 95 D CB 1.105 41.703 40.800 -0.337 0.000 1.145 95 D HN 0.343 nan 8.370 nan 0.000 0.523 96 F N -2.456 117.294 119.950 -0.333 0.000 2.779 96 F HA 0.816 5.343 4.527 -0.000 0.000 0.316 96 F C -0.025 175.599 175.800 -0.293 0.000 1.164 96 F CA -0.765 57.094 58.000 -0.236 0.000 0.924 96 F CB 1.310 40.221 39.000 -0.148 0.000 1.348 96 F HN 0.588 nan 8.300 nan 0.000 0.467 97 G N 0.025 108.857 108.800 0.053 0.000 2.351 97 G HA2 0.314 4.274 3.960 -0.000 0.000 0.279 97 G HA3 0.314 4.274 3.960 -0.000 0.000 0.279 97 G C -2.236 172.631 174.900 -0.053 0.000 1.297 97 G CA -0.825 44.218 45.100 -0.095 0.000 0.886 97 G HN 0.988 nan 8.290 nan 0.000 0.493 98 E N -0.794 119.350 120.200 -0.093 0.000 2.216 98 E HA 0.512 4.862 4.350 -0.000 0.000 0.279 98 E C -1.122 175.452 176.600 -0.044 0.000 0.997 98 E CA -0.778 55.593 56.400 -0.048 0.000 0.817 98 E CB 1.260 30.926 29.700 -0.056 0.000 1.096 98 E HN 0.476 nan 8.360 nan 0.000 0.393 99 Y N 5.519 125.754 120.300 -0.108 0.000 2.897 99 Y HA 0.246 4.796 4.550 -0.000 0.000 0.372 99 Y C -1.279 174.577 175.900 -0.073 0.000 1.034 99 Y CA -0.751 57.285 58.100 -0.108 0.000 1.627 99 Y CB -0.102 38.303 38.460 -0.092 0.000 1.474 99 Y HN 0.353 nan 8.280 nan 0.000 0.517 100 F N 1.390 120.909 119.950 -0.717 0.000 2.351 100 F HA 0.254 4.781 4.527 -0.000 0.000 0.362 100 F C 0.778 176.685 175.800 0.179 0.000 1.131 100 F CA -1.432 56.376 58.000 -0.320 0.000 1.187 100 F CB 0.191 38.878 39.000 -0.522 0.000 1.434 100 F HN 0.288 nan 8.300 nan 0.000 0.553 101 D N 0.779 121.417 120.400 0.395 0.000 2.417 101 D HA 0.121 4.761 4.640 -0.000 0.000 0.207 101 D C -0.085 176.401 176.300 0.311 0.000 1.075 101 D CA 0.361 54.608 54.000 0.411 0.000 0.851 101 D CB 0.486 41.442 40.800 0.260 0.000 0.976 101 D HN 0.295 nan 8.370 nan 0.000 0.505 102 L N 0.576 121.907 121.223 0.179 0.000 2.409 102 L HA 0.467 4.807 4.340 -0.000 0.000 0.272 102 L C -1.707 175.231 176.870 0.114 0.000 0.980 102 L CA -0.398 54.554 54.840 0.188 0.000 0.826 102 L CB 2.119 44.219 42.059 0.068 0.000 1.268 102 L HN -0.102 nan 8.230 nan 0.000 0.407 103 W N 2.222 123.576 121.300 0.090 0.000 2.915 103 W HA 0.727 5.387 4.660 -0.000 0.000 0.337 103 W C 0.583 177.166 176.519 0.106 0.000 1.102 103 W CA -0.839 56.554 57.345 0.080 0.000 1.224 103 W CB 1.618 31.068 29.460 -0.017 0.000 1.416 103 W HN 0.636 nan 8.180 nan 0.000 0.503 104 G N 0.554 109.569 108.800 0.357 0.000 2.683 104 G HA2 0.066 4.026 3.960 -0.000 0.000 0.260 104 G HA3 0.066 4.026 3.960 -0.000 0.000 0.260 104 G C 0.373 175.497 174.900 0.373 0.000 1.238 104 G CA -0.333 44.941 45.100 0.289 0.000 0.934 104 G HN 0.612 nan 8.290 nan 0.000 0.534 105 Q N -0.553 119.415 119.800 0.280 0.000 2.378 105 Q HA 0.194 4.534 4.340 -0.000 0.000 0.205 105 Q C 1.255 177.454 176.000 0.332 0.000 0.954 105 Q CA 0.703 56.670 55.803 0.273 0.000 0.901 105 Q CB 0.074 28.909 28.738 0.161 0.000 0.981 105 Q HN 1.017 nan 8.270 nan 0.000 0.483 106 G N 0.799 109.769 108.800 0.282 0.000 2.721 106 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.686 106 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.686 106 G C -0.664 174.227 174.900 -0.015 0.000 1.236 106 G CA -0.083 44.995 45.100 -0.037 0.000 0.786 106 G HN 0.103 nan 8.290 nan 0.000 0.616 107 T N 1.748 116.298 114.554 -0.007 0.000 2.886 107 T HA 0.579 4.929 4.350 -0.000 0.000 0.292 107 T C -0.006 174.724 174.700 0.051 0.000 1.012 107 T CA -0.708 61.411 62.100 0.033 0.000 0.982 107 T CB 1.188 70.090 68.868 0.057 0.000 1.018 107 T HN 1.402 nan 8.240 nan 0.000 0.451 108 L N 6.141 127.389 121.223 0.042 0.000 2.331 108 L HA 0.672 5.012 4.340 -0.000 0.000 0.278 108 L C -1.174 175.747 176.870 0.085 0.000 1.106 108 L CA -0.106 54.778 54.840 0.073 0.000 0.824 108 L CB 0.875 42.965 42.059 0.051 0.000 1.142 108 L HN 0.493 nan 8.230 nan 0.000 0.443 109 V N 4.378 124.379 119.914 0.145 0.000 2.531 109 V HA 0.425 4.545 4.120 -0.000 0.000 0.301 109 V C -0.035 176.118 176.094 0.099 0.000 1.034 109 V CA -0.552 61.781 62.300 0.055 0.000 0.865 109 V CB 2.236 33.983 31.823 -0.127 0.000 0.995 109 V HN 0.897 nan 8.190 nan 0.000 0.424 110 T N 4.237 118.839 114.554 0.079 0.000 2.771 110 T HA 0.529 4.879 4.350 -0.000 0.000 0.281 110 T C -0.291 174.457 174.700 0.080 0.000 0.982 110 T CA -0.394 61.770 62.100 0.106 0.000 0.978 110 T CB 1.531 70.498 68.868 0.164 0.000 0.930 110 T HN 0.330 nan 8.240 nan 0.000 0.447 111 V N 3.303 123.249 119.914 0.053 0.000 2.350 111 V HA 0.732 4.852 4.120 -0.000 0.000 0.276 111 V C 0.175 176.267 176.094 -0.003 0.000 1.028 111 V CA -0.277 62.031 62.300 0.014 0.000 0.860 111 V CB 1.132 32.953 31.823 -0.003 0.000 0.990 111 V HN 0.953 nan 8.190 nan 0.000 0.453 112 S N 2.423 118.109 115.700 -0.023 0.000 2.556 112 S HA 0.360 4.830 4.470 -0.000 0.000 0.280 112 S C 0.601 175.085 174.600 -0.193 0.000 1.141 112 S CA 0.108 58.238 58.200 -0.117 0.000 0.883 112 S CB 2.047 65.175 63.200 -0.120 0.000 1.103 112 S HN 0.880 nan 8.310 nan 0.000 0.453 113 S N 2.563 118.119 115.700 -0.240 0.000 2.483 113 S HA 0.439 4.909 4.470 -0.000 0.000 0.221 113 S C 1.055 175.450 174.600 -0.341 0.000 1.030 113 S CA 0.394 58.461 58.200 -0.222 0.000 0.925 113 S CB -0.411 62.695 63.200 -0.156 0.000 0.795 113 S HN 1.348 nan 8.310 nan 0.000 0.511 114 A N 2.164 124.677 122.820 -0.511 0.000 2.609 114 A HA 0.364 4.684 4.320 -0.000 0.000 0.232 114 A C 0.546 177.691 177.584 -0.733 0.000 1.041 114 A CA 0.493 52.147 52.037 -0.638 0.000 0.753 114 A CB -0.137 18.371 19.000 -0.819 0.000 0.966 114 A HN 0.793 nan 8.150 nan 0.000 0.510 115 S N 0.585 116.099 115.700 -0.310 0.000 2.204 115 S HA 0.459 4.929 4.470 -0.000 0.000 0.178 115 S C -0.011 174.654 174.600 0.109 0.000 1.493 115 S CA 0.064 58.217 58.200 -0.079 0.000 1.266 115 S CB -0.136 63.031 63.200 -0.054 0.000 1.232 115 S HN 1.567 nan 8.310 nan 0.000 0.406 116 T N -0.196 114.559 114.554 0.335 0.000 4.221 116 T HA -0.195 4.155 4.350 -0.000 0.000 0.343 116 T C -0.018 174.829 174.700 0.244 0.000 0.755 116 T CA 0.765 63.093 62.100 0.379 0.000 1.949 116 T CB -1.513 67.519 68.868 0.274 0.000 1.874 116 T HN 0.733 nan 8.240 nan 0.000 0.890 117 K N 1.037 121.550 120.400 0.188 0.000 2.295 117 K HA 0.478 4.798 4.320 -0.000 0.000 0.270 117 K C 1.071 177.669 176.600 -0.002 0.000 1.011 117 K CA 0.235 56.573 56.287 0.085 0.000 0.953 117 K CB 0.585 33.120 32.500 0.059 0.000 0.956 117 K HN 0.419 nan 8.250 nan 0.000 0.477 118 G N 3.441 112.220 108.800 -0.035 0.000 2.476 118 G HA2 0.337 4.297 3.960 -0.000 0.000 0.286 118 G HA3 0.337 4.297 3.960 -0.000 0.000 0.286 118 G C -2.471 172.348 174.900 -0.135 0.000 1.177 118 G CA -1.162 43.843 45.100 -0.158 0.000 0.870 118 G HN 0.472 nan 8.290 nan 0.000 0.528 119 P HA 0.279 nan 4.420 nan 0.000 0.276 119 P C -0.581 176.645 177.300 -0.123 0.000 1.252 119 P CA -0.445 62.605 63.100 -0.083 0.000 0.802 119 P CB 1.423 33.026 31.700 -0.162 0.000 1.035 120 S N 0.072 115.687 115.700 -0.141 0.000 2.433 120 S HA 0.358 4.828 4.470 -0.000 0.000 0.310 120 S C -0.094 174.157 174.600 -0.582 0.000 1.097 120 S CA -0.634 57.353 58.200 -0.355 0.000 1.103 120 S CB 0.580 63.586 63.200 -0.324 0.000 0.992 120 S HN 0.177 nan 8.310 nan 0.000 0.469 121 V N 4.510 124.067 119.914 -0.595 0.000 2.383 121 V HA 0.528 4.648 4.120 -0.000 0.000 0.275 121 V C -0.805 174.964 176.094 -0.542 0.000 1.036 121 V CA -0.468 61.563 62.300 -0.449 0.000 0.889 121 V CB -0.155 31.517 31.823 -0.251 0.000 0.985 121 V HN 0.683 nan 8.190 nan 0.000 0.459 122 F N 5.583 125.539 119.950 0.010 0.000 2.546 122 F HA 0.649 5.176 4.527 -0.000 0.000 0.320 122 F C -2.212 173.606 175.800 0.030 0.000 1.076 122 F CA -2.868 55.144 58.000 0.020 0.000 0.928 122 F CB 2.221 41.237 39.000 0.027 0.000 1.189 122 F HN 0.292 nan 8.300 nan 0.000 0.465 123 P HA 0.209 nan 4.420 nan 0.000 0.275 123 P C -0.818 176.575 177.300 0.155 0.000 1.227 123 P CA -0.107 63.095 63.100 0.169 0.000 0.781 123 P CB 1.129 32.914 31.700 0.141 0.000 0.906 124 L N 2.551 123.863 121.223 0.148 0.000 2.288 124 L HA 0.315 4.655 4.340 -0.000 0.000 0.283 124 L C 0.913 177.838 176.870 0.092 0.000 1.072 124 L CA -0.920 53.991 54.840 0.119 0.000 0.862 124 L CB 0.345 42.486 42.059 0.136 0.000 1.245 124 L HN 0.441 nan 8.230 nan 0.000 0.432 125 A N 5.562 128.424 122.820 0.070 0.000 2.573 125 A HA 0.028 4.348 4.320 -0.000 0.000 0.266 125 A C -2.078 175.531 177.584 0.042 0.000 1.007 125 A CA -0.555 51.513 52.037 0.052 0.000 0.878 125 A CB -0.988 18.032 19.000 0.034 0.000 0.886 125 A HN 0.436 nan 8.150 nan 0.000 0.507 126 P HA 0.113 nan 4.420 nan 0.000 0.266 126 P C 1.248 178.557 177.300 0.014 0.000 1.215 126 P CA 0.390 63.501 63.100 0.019 0.000 0.763 126 P CB 0.993 32.703 31.700 0.017 0.000 0.806 127 S N 3.326 119.030 115.700 0.006 0.000 2.614 127 S HA -0.354 4.115 4.470 -0.000 0.000 0.365 127 S C 0.551 175.156 174.600 0.009 0.000 1.312 127 S CA 2.560 60.763 58.200 0.005 0.000 1.416 127 S CB -1.371 61.828 63.200 -0.002 0.000 1.399 127 S HN 1.117 nan 8.310 nan 0.000 0.473 128 S N 0.449 116.155 115.700 0.011 0.000 3.278 128 S HA -0.190 4.280 4.470 -0.000 0.000 0.857 128 S C -0.550 174.056 174.600 0.010 0.000 1.108 128 S CA 1.313 59.521 58.200 0.013 0.000 1.109 128 S CB -1.484 61.726 63.200 0.016 0.000 0.774 128 S HN 1.932 nan 8.310 nan 0.000 0.261 129 K N 0.572 120.978 120.400 0.011 0.000 6.121 129 K HA -0.032 4.288 4.320 -0.000 0.000 0.674 129 K C -0.146 176.458 176.600 0.006 0.000 2.018 129 K CA 1.077 57.370 56.287 0.008 0.000 1.539 129 K CB -2.049 30.455 32.500 0.008 0.000 1.825 129 K HN 2.463 nan 8.250 nan 0.000 0.297 130 S N 1.085 116.788 115.700 0.006 0.000 2.738 130 S HA -0.080 4.390 4.470 -0.000 0.000 0.857 130 S C -0.698 173.904 174.600 0.004 0.000 0.820 130 S CA 0.326 58.529 58.200 0.005 0.000 1.544 130 S CB -0.243 62.959 63.200 0.004 0.000 1.111 130 S HN 1.256 nan 8.310 nan 0.000 0.235 131 T N 4.016 118.572 114.554 0.004 0.000 3.133 131 T HA 0.597 4.947 4.350 -0.000 0.000 0.368 131 T C -0.345 174.356 174.700 0.002 0.000 1.190 131 T CA 0.304 62.406 62.100 0.003 0.000 1.282 131 T CB -0.018 68.852 68.868 0.004 0.000 1.042 131 T HN 1.093 nan 8.240 nan 0.000 0.536 132 S N 2.107 117.808 115.700 0.001 0.000 2.509 132 S HA 0.780 5.250 4.470 -0.000 0.000 0.297 132 S C 1.335 175.935 174.600 -0.000 0.000 1.118 132 S CA 0.158 58.359 58.200 0.001 0.000 1.074 132 S CB 1.464 64.664 63.200 0.001 0.000 1.038 132 S HN 1.320 nan 8.310 nan 0.000 0.498 133 G N 1.769 110.569 108.800 -0.000 0.000 2.812 133 G HA2 0.049 4.009 3.960 -0.000 0.000 0.219 133 G HA3 0.049 4.009 3.960 -0.000 0.000 0.219 133 G C 1.015 175.914 174.900 -0.001 0.000 1.275 133 G CA 0.562 45.661 45.100 -0.001 0.000 0.769 133 G HN 2.411 nan 8.290 nan 0.000 0.527 134 G N -1.701 107.098 108.800 -0.001 0.000 2.260 134 G HA2 0.352 4.312 3.960 -0.000 0.000 0.179 134 G HA3 0.352 4.312 3.960 -0.000 0.000 0.179 134 G C 0.631 175.530 174.900 -0.002 0.000 1.002 134 G CA 1.327 46.427 45.100 -0.000 0.000 0.677 134 G HN 2.452 nan 8.290 nan 0.000 0.486 135 T N -1.623 112.927 114.554 -0.006 0.000 2.926 135 T HA 0.949 5.299 4.350 -0.000 0.000 0.289 135 T C -0.039 174.652 174.700 -0.015 0.000 1.054 135 T CA 0.392 62.486 62.100 -0.011 0.000 1.015 135 T CB 2.464 71.321 68.868 -0.017 0.000 1.167 135 T HN 1.721 nan 8.240 nan 0.000 0.526 136 A N 0.234 123.039 122.820 -0.025 0.000 2.435 136 A HA 1.016 5.336 4.320 -0.000 0.000 0.296 136 A C -0.515 177.035 177.584 -0.058 0.000 1.147 136 A CA -0.781 51.237 52.037 -0.031 0.000 0.775 136 A CB 1.263 20.249 19.000 -0.023 0.000 1.340 136 A HN 1.707 nan 8.150 nan 0.000 0.427 137 A N -0.174 122.614 122.820 -0.053 0.000 2.475 137 A HA 0.821 5.141 4.320 -0.000 0.000 0.301 137 A C -1.068 176.481 177.584 -0.059 0.000 1.059 137 A CA -0.415 51.580 52.037 -0.070 0.000 0.710 137 A CB 0.981 19.961 19.000 -0.033 0.000 1.288 137 A HN 1.996 nan 8.150 nan 0.000 0.408 138 L N -1.123 120.049 121.223 -0.086 0.000 2.502 138 L HA 1.092 5.432 4.340 -0.000 0.000 0.253 138 L C 0.170 177.070 176.870 0.050 0.000 1.070 138 L CA -0.017 54.811 54.840 -0.020 0.000 0.871 138 L CB 0.971 42.998 42.059 -0.054 0.000 1.487 138 L HN 1.520 nan 8.230 nan 0.000 0.408 139 G N -1.852 107.070 108.800 0.203 0.000 2.494 139 G HA2 0.559 4.519 3.960 -0.000 0.000 0.308 139 G HA3 0.559 4.519 3.960 -0.000 0.000 0.308 139 G C -1.907 173.225 174.900 0.387 0.000 1.263 139 G CA -0.253 45.097 45.100 0.417 0.000 0.840 139 G HN 0.795 nan 8.290 nan 0.000 0.479 140 c N -0.778 118.012 118.600 0.316 0.000 2.614 140 c HA 0.797 5.367 4.570 -0.000 0.000 0.320 140 c C -0.672 173.515 174.090 0.161 0.000 1.200 140 c CA -0.440 55.978 56.329 0.147 0.000 1.700 140 c CB 1.202 43.693 42.510 -0.031 0.000 2.275 140 c HN 0.716 nan 8.230 nan 0.000 0.492 141 L N 3.700 125.015 121.223 0.153 0.000 2.337 141 L HA 0.594 4.934 4.340 -0.000 0.000 0.269 141 L C -0.295 176.662 176.870 0.145 0.000 1.018 141 L CA 0.052 54.998 54.840 0.176 0.000 0.876 141 L CB 0.997 43.187 42.059 0.219 0.000 1.236 141 L HN 0.547 nan 8.230 nan 0.000 0.436 142 V N 5.584 125.568 119.914 0.116 0.000 2.406 142 V HA 0.560 4.680 4.120 -0.000 0.000 0.272 142 V C -0.544 175.689 176.094 0.231 0.000 1.043 142 V CA -0.189 62.162 62.300 0.085 0.000 0.915 142 V CB 1.036 32.846 31.823 -0.021 0.000 0.988 142 V HN 0.901 nan 8.190 nan 0.000 0.466 143 K N 4.678 125.213 120.400 0.225 0.000 2.501 143 K HA 0.406 4.726 4.320 -0.000 0.000 0.252 143 K C -1.392 175.345 176.600 0.227 0.000 0.934 143 K CA -0.447 55.986 56.287 0.243 0.000 0.797 143 K CB 1.389 34.031 32.500 0.238 0.000 1.270 143 K HN 0.852 nan 8.250 nan 0.000 0.431 144 D N 2.924 123.423 120.400 0.164 0.000 3.437 144 D HA -0.223 4.417 4.640 -0.000 0.000 0.243 144 D C -1.219 175.170 176.300 0.148 0.000 1.104 144 D CA 1.418 55.471 54.000 0.088 0.000 1.009 144 D CB -1.312 39.531 40.800 0.071 0.000 0.937 144 D HN 0.539 nan 8.370 nan 0.000 0.417 145 Y N -0.997 119.346 120.300 0.072 0.000 2.625 145 Y HA 0.808 5.358 4.550 -0.000 0.000 0.338 145 Y C -1.577 174.501 175.900 0.296 0.000 1.123 145 Y CA -1.796 56.301 58.100 -0.005 0.000 1.046 145 Y CB 1.593 39.891 38.460 -0.269 0.000 1.299 145 Y HN 0.063 nan 8.280 nan 0.000 0.464 146 F N 2.692 122.795 119.950 0.254 0.000 2.656 146 F HA 0.597 5.124 4.527 -0.000 0.000 0.326 146 F C -3.270 172.775 175.800 0.407 0.000 1.109 146 F CA -1.620 56.582 58.000 0.336 0.000 1.086 146 F CB 1.999 41.105 39.000 0.177 0.000 1.324 146 F HN 0.433 nan 8.300 nan 0.000 0.511 147 P HA 0.311 nan 4.420 nan 0.000 0.284 147 P C -1.254 176.046 177.300 -0.001 0.000 1.287 147 P CA -0.416 62.418 63.100 -0.442 0.000 0.824 147 P CB 1.085 32.421 31.700 -0.606 0.000 1.180 148 E N 0.739 120.767 120.200 -0.286 0.000 2.392 148 E HA 0.329 4.679 4.350 -0.000 0.000 0.256 148 E C -2.018 174.467 176.600 -0.192 0.000 1.145 148 E CA -1.405 54.892 56.400 -0.170 0.000 0.929 148 E CB -0.892 28.529 29.700 -0.466 0.000 0.998 148 E HN 0.314 nan 8.360 nan 0.000 0.442 149 P HA 0.355 nan 4.420 nan 0.000 0.332 149 P C -0.903 176.340 177.300 -0.095 0.000 1.298 149 P CA -0.682 62.360 63.100 -0.096 0.000 0.755 149 P CB 0.705 32.344 31.700 -0.101 0.000 1.465 150 V N -1.867 117.984 119.914 -0.106 0.000 3.087 150 V HA 0.409 4.529 4.120 -0.000 0.000 0.306 150 V C -0.700 175.328 176.094 -0.110 0.000 1.187 150 V CA -0.461 61.744 62.300 -0.158 0.000 0.999 150 V CB 2.248 33.893 31.823 -0.298 0.000 1.049 150 V HN 0.540 nan 8.190 nan 0.000 0.431 151 T N 2.514 117.003 114.554 -0.110 0.000 2.779 151 T HA 0.584 4.934 4.350 -0.000 0.000 0.280 151 T C -0.605 174.035 174.700 -0.100 0.000 0.987 151 T CA -0.388 61.661 62.100 -0.084 0.000 0.966 151 T CB 1.506 70.330 68.868 -0.073 0.000 0.933 151 T HN 0.369 nan 8.240 nan 0.000 0.442 152 V N 3.248 123.112 119.914 -0.083 0.000 2.328 152 V HA 0.482 4.602 4.120 -0.000 0.000 0.278 152 V C 0.502 176.539 176.094 -0.095 0.000 1.021 152 V CA -0.509 61.712 62.300 -0.131 0.000 0.838 152 V CB 1.329 33.083 31.823 -0.115 0.000 0.999 152 V HN 0.937 nan 8.190 nan 0.000 0.447 153 S N 4.023 119.640 115.700 -0.138 0.000 2.713 153 S HA 0.723 5.193 4.470 -0.000 0.000 0.277 153 S C -1.345 173.165 174.600 -0.149 0.000 1.168 153 S CA -0.405 57.763 58.200 -0.053 0.000 0.994 153 S CB 1.060 64.236 63.200 -0.041 0.000 1.054 153 S HN 0.598 nan 8.310 nan 0.000 0.555 154 W N 0.634 121.943 121.300 0.014 0.000 3.138 154 W HA 0.439 5.099 4.660 -0.000 0.000 0.331 154 W C -0.078 176.472 176.519 0.052 0.000 1.166 154 W CA -0.557 56.811 57.345 0.039 0.000 1.212 154 W CB 0.952 30.439 29.460 0.045 0.000 1.399 154 W HN 0.749 nan 8.180 nan 0.000 0.514 155 N N 1.650 120.561 118.700 0.352 0.000 2.710 155 N HA -0.256 4.484 4.740 -0.000 0.000 0.249 155 N C 0.555 176.135 175.510 0.116 0.000 1.059 155 N CA 1.893 55.074 53.050 0.219 0.000 0.720 155 N CB -1.349 37.268 38.487 0.217 0.000 0.983 155 N HN 0.597 nan 8.380 nan 0.000 0.544 156 S N -4.203 111.544 115.700 0.077 0.000 3.011 156 S HA -0.241 4.229 4.470 -0.000 0.000 0.278 156 S C 1.266 175.891 174.600 0.042 0.000 1.300 156 S CA 2.319 60.540 58.200 0.035 0.000 1.248 156 S CB -1.378 61.835 63.200 0.021 0.000 1.517 156 S HN 1.479 nan 8.310 nan 0.000 0.685 157 G N -0.904 107.942 108.800 0.076 0.000 2.870 157 G HA2 0.259 4.219 3.960 -0.000 0.000 0.216 157 G HA3 0.259 4.219 3.960 -0.000 0.000 0.216 157 G C 0.623 175.568 174.900 0.075 0.000 0.973 157 G CA 0.832 45.974 45.100 0.068 0.000 0.807 157 G HN 1.294 nan 8.290 nan 0.000 0.573 158 A N -0.449 122.424 122.820 0.087 0.000 1.970 158 A HA 0.612 4.932 4.320 -0.000 0.000 0.216 158 A C 1.090 178.720 177.584 0.076 0.000 1.170 158 A CA 1.379 53.457 52.037 0.068 0.000 0.645 158 A CB 0.023 19.057 19.000 0.057 0.000 0.816 158 A HN 1.033 nan 8.150 nan 0.000 0.447 159 L N 1.221 122.516 121.223 0.120 0.000 2.301 159 L HA 0.451 4.791 4.340 -0.000 0.000 0.278 159 L C -0.934 175.985 176.870 0.081 0.000 1.022 159 L CA 0.384 55.282 54.840 0.096 0.000 0.854 159 L CB 1.336 43.468 42.059 0.121 0.000 1.226 159 L HN 0.030 nan 8.230 nan 0.000 0.429 160 T N 2.303 116.881 114.554 0.041 0.000 3.327 160 T HA 0.570 4.920 4.350 -0.000 0.000 0.373 160 T C -0.941 173.753 174.700 -0.010 0.000 1.589 160 T CA -0.501 61.613 62.100 0.023 0.000 1.497 160 T CB 0.120 69.007 68.868 0.031 0.000 1.032 160 T HN 0.574 nan 8.240 nan 0.000 0.640 161 S N -0.089 115.588 115.700 -0.038 0.000 2.583 161 S HA 0.569 5.039 4.470 -0.000 0.000 0.294 161 S C 0.510 175.065 174.600 -0.074 0.000 1.121 161 S CA -0.416 57.757 58.200 -0.045 0.000 0.910 161 S CB 0.911 64.095 63.200 -0.027 0.000 1.102 161 S HN 1.208 nan 8.310 nan 0.000 0.451 162 G N 0.768 109.527 108.800 -0.068 0.000 2.273 162 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.280 162 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.280 162 G C -0.172 174.652 174.900 -0.127 0.000 1.047 162 G CA 0.168 45.219 45.100 -0.082 0.000 0.869 162 G HN 1.525 nan 8.290 nan 0.000 0.502 163 V N 0.185 120.030 119.914 -0.115 0.000 2.376 163 V HA 0.481 4.601 4.120 -0.000 0.000 0.287 163 V C -0.076 175.969 176.094 -0.082 0.000 1.015 163 V CA -0.858 61.363 62.300 -0.133 0.000 0.834 163 V CB 1.690 33.444 31.823 -0.115 0.000 1.001 163 V HN 0.479 nan 8.190 nan 0.000 0.428 164 H N 2.463 121.432 119.070 -0.168 0.000 2.551 164 H HA 0.475 5.031 4.556 -0.000 0.000 0.321 164 H C -0.038 175.135 175.328 -0.259 0.000 1.028 164 H CA -0.183 55.700 56.048 -0.275 0.000 1.215 164 H CB 1.170 30.641 29.762 -0.485 0.000 1.414 164 H HN 0.632 nan 8.280 nan 0.000 0.480 165 T N 6.341 120.819 114.554 -0.127 0.000 2.729 165 T HA 0.134 4.484 4.350 -0.000 0.000 0.296 165 T C -0.039 174.706 174.700 0.076 0.000 0.928 165 T CA -0.242 61.876 62.100 0.031 0.000 1.045 165 T CB -0.271 68.619 68.868 0.036 0.000 0.902 165 T HN 0.304 nan 8.240 nan 0.000 0.500 166 F N 4.054 124.170 119.950 0.277 0.000 2.444 166 F HA 0.318 4.845 4.527 -0.000 0.000 0.331 166 F C -1.523 174.379 175.800 0.171 0.000 1.167 166 F CA -2.007 56.142 58.000 0.247 0.000 1.262 166 F CB 0.151 39.247 39.000 0.161 0.000 1.196 166 F HN 0.357 nan 8.300 nan 0.000 0.583 167 P HA 0.176 nan 4.420 nan 0.000 0.274 167 P C -1.318 176.122 177.300 0.232 0.000 1.237 167 P CA -0.517 62.724 63.100 0.236 0.000 0.793 167 P CB 0.593 32.410 31.700 0.197 0.000 0.977 168 A N 2.612 125.552 122.820 0.199 0.000 2.473 168 A HA 0.198 4.518 4.320 -0.000 0.000 0.282 168 A C 0.362 178.101 177.584 0.259 0.000 1.163 168 A CA -0.071 52.109 52.037 0.240 0.000 0.827 168 A CB -0.799 18.307 19.000 0.176 0.000 1.098 168 A HN 0.453 nan 8.150 nan 0.000 0.515 169 V N 3.889 123.937 119.914 0.224 0.000 2.881 169 V HA 0.395 4.515 4.120 -0.000 0.000 0.303 169 V C -0.152 176.025 176.094 0.139 0.000 1.070 169 V CA -0.314 62.081 62.300 0.159 0.000 1.074 169 V CB 1.369 33.245 31.823 0.090 0.000 1.012 169 V HN 0.810 nan 8.190 nan 0.000 0.482 170 L N 5.707 126.939 121.223 0.016 0.000 2.349 170 L HA 0.515 4.855 4.340 -0.000 0.000 0.278 170 L C -0.185 176.587 176.870 -0.163 0.000 0.996 170 L CA 0.193 54.897 54.840 -0.225 0.000 0.825 170 L CB 1.672 43.510 42.059 -0.368 0.000 1.243 170 L HN 0.769 nan 8.230 nan 0.000 0.412 171 Q N 1.575 121.267 119.800 -0.180 0.000 2.221 171 Q HA 0.310 4.650 4.340 -0.000 0.000 0.242 171 Q C 1.078 177.010 176.000 -0.113 0.000 0.940 171 Q CA 0.123 55.861 55.803 -0.108 0.000 0.896 171 Q CB 1.303 29.993 28.738 -0.080 0.000 1.226 171 Q HN 0.784 nan 8.270 nan 0.000 0.463 172 S N -0.447 115.208 115.700 -0.075 0.000 2.559 172 S HA -0.147 4.323 4.470 -0.000 0.000 0.250 172 S C 0.971 175.525 174.600 -0.077 0.000 0.977 172 S CA 1.185 59.345 58.200 -0.067 0.000 0.958 172 S CB -0.211 62.962 63.200 -0.046 0.000 0.751 172 S HN 0.493 nan 8.310 nan 0.000 0.534 173 S N 0.634 116.279 115.700 -0.093 0.000 2.439 173 S HA 0.449 4.919 4.470 -0.000 0.000 0.224 173 S C 1.669 176.190 174.600 -0.132 0.000 1.029 173 S CA 0.382 58.524 58.200 -0.096 0.000 0.946 173 S CB -0.102 63.048 63.200 -0.084 0.000 0.797 173 S HN 1.036 nan 8.310 nan 0.000 0.504 174 G N 0.595 109.295 108.800 -0.166 0.000 2.192 174 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.193 174 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.193 174 G C -0.238 174.532 174.900 -0.217 0.000 0.999 174 G CA -0.464 44.515 45.100 -0.203 0.000 0.659 174 G HN 0.367 nan 8.290 nan 0.000 0.503 175 L N 0.733 121.824 121.223 -0.220 0.000 2.341 175 L HA 0.657 4.997 4.340 -0.000 0.000 0.278 175 L C 0.267 176.948 176.870 -0.314 0.000 1.005 175 L CA -1.481 53.245 54.840 -0.189 0.000 0.818 175 L CB 1.260 43.264 42.059 -0.090 0.000 1.259 175 L HN 0.115 nan 8.230 nan 0.000 0.418 176 Y N 0.889 120.971 120.300 -0.363 0.000 2.314 176 Y HA 0.425 4.975 4.550 -0.000 0.000 0.334 176 Y C 0.585 176.223 175.900 -0.436 0.000 1.266 176 Y CA 0.189 57.966 58.100 -0.538 0.000 1.391 176 Y CB 1.309 39.200 38.460 -0.948 0.000 1.306 176 Y HN 0.482 nan 8.280 nan 0.000 0.558 177 S N 1.706 117.453 115.700 0.077 0.000 2.535 177 S HA 0.678 5.148 4.470 -0.000 0.000 0.272 177 S C -1.643 173.134 174.600 0.295 0.000 1.149 177 S CA -0.849 57.505 58.200 0.257 0.000 0.888 177 S CB 1.532 64.826 63.200 0.157 0.000 1.110 177 S HN 0.522 nan 8.310 nan 0.000 0.463 178 L N -0.781 120.643 121.223 0.334 0.000 2.357 178 L HA 1.043 5.383 4.340 -0.000 0.000 0.244 178 L C -0.648 176.369 176.870 0.245 0.000 1.115 178 L CA -0.693 54.311 54.840 0.274 0.000 0.919 178 L CB 1.017 43.250 42.059 0.290 0.000 1.532 178 L HN 0.502 nan 8.230 nan 0.000 0.416 179 S N -0.636 115.245 115.700 0.303 0.000 2.546 179 S HA 0.709 5.179 4.470 -0.000 0.000 0.272 179 S C -1.122 173.742 174.600 0.439 0.000 1.140 179 S CA -0.552 57.846 58.200 0.330 0.000 0.920 179 S CB 1.706 65.080 63.200 0.290 0.000 1.083 179 S HN 0.860 nan 8.310 nan 0.000 0.476 180 S N 1.205 117.119 115.700 0.356 0.000 2.608 180 S HA 0.863 5.333 4.470 -0.000 0.000 0.291 180 S C -1.066 173.819 174.600 0.474 0.000 1.146 180 S CA -0.509 57.938 58.200 0.412 0.000 1.043 180 S CB 1.293 64.769 63.200 0.460 0.000 1.037 180 S HN 0.681 nan 8.310 nan 0.000 0.520 181 V N 4.394 124.508 119.914 0.332 0.000 2.817 181 V HA 0.683 4.803 4.120 -0.000 0.000 0.303 181 V C -1.261 174.758 176.094 -0.125 0.000 1.151 181 V CA -0.475 61.914 62.300 0.148 0.000 0.929 181 V CB 1.816 33.773 31.823 0.223 0.000 1.030 181 V HN 0.745 nan 8.190 nan 0.000 0.427 182 V N 6.108 125.788 119.914 -0.389 0.000 2.487 182 V HA 0.659 4.779 4.120 -0.000 0.000 0.298 182 V C 0.124 176.022 176.094 -0.326 0.000 1.028 182 V CA 0.107 62.124 62.300 -0.472 0.000 0.860 182 V CB 2.209 33.527 31.823 -0.841 0.000 0.991 182 V HN 0.995 nan 8.190 nan 0.000 0.427 183 T N 6.955 121.387 114.554 -0.204 0.000 2.794 183 T HA 0.554 4.904 4.350 -0.000 0.000 0.296 183 T C -0.341 174.272 174.700 -0.145 0.000 0.949 183 T CA 0.104 62.120 62.100 -0.141 0.000 1.101 183 T CB 0.667 69.487 68.868 -0.080 0.000 0.905 183 T HN 1.104 nan 8.240 nan 0.000 0.516 184 V N 3.039 122.875 119.914 -0.130 0.000 2.925 184 V HA 0.615 4.735 4.120 -0.000 0.000 0.311 184 V C -2.874 173.201 176.094 -0.031 0.000 1.104 184 V CA -3.288 58.962 62.300 -0.083 0.000 0.954 184 V CB 1.441 33.194 31.823 -0.117 0.000 1.022 184 V HN 0.458 nan 8.190 nan 0.000 0.427 185 P HA -0.068 nan 4.420 nan 0.000 0.260 185 P C 0.795 178.109 177.300 0.022 0.000 1.147 185 P CA 0.765 63.874 63.100 0.016 0.000 0.758 185 P CB 0.434 32.152 31.700 0.031 0.000 0.744 186 S N 1.696 117.404 115.700 0.013 0.000 2.881 186 S HA 0.044 4.514 4.470 -0.000 0.000 0.228 186 S C 0.135 174.750 174.600 0.024 0.000 0.965 186 S CA 0.186 58.395 58.200 0.016 0.000 0.998 186 S CB -0.727 62.478 63.200 0.009 0.000 0.795 186 S HN 0.322 nan 8.310 nan 0.000 0.518 187 S N 0.433 116.152 115.700 0.033 0.000 2.669 187 S HA 0.358 4.828 4.470 -0.000 0.000 0.315 187 S C 0.606 175.235 174.600 0.047 0.000 1.106 187 S CA -0.693 57.527 58.200 0.033 0.000 1.107 187 S CB 1.790 65.004 63.200 0.024 0.000 0.990 187 S HN 0.255 nan 8.310 nan 0.000 0.471 188 S N 2.440 118.169 115.700 0.049 0.000 2.384 188 S HA 0.285 4.755 4.470 -0.000 0.000 0.217 188 S C 0.663 175.290 174.600 0.045 0.000 1.041 188 S CA 0.512 58.735 58.200 0.039 0.000 0.948 188 S CB -0.045 63.174 63.200 0.032 0.000 0.872 188 S HN 0.596 nan 8.310 nan 0.000 0.512 189 L N -0.666 120.594 121.223 0.062 0.000 2.464 189 L HA 0.765 5.105 4.340 -0.000 0.000 0.264 189 L C 0.865 177.773 176.870 0.063 0.000 1.062 189 L CA -1.134 53.752 54.840 0.076 0.000 0.935 189 L CB -0.521 41.618 42.059 0.133 0.000 1.603 189 L HN 0.117 nan 8.230 nan 0.000 0.528 190 G N -0.942 107.896 108.800 0.064 0.000 2.569 190 G HA2 0.499 4.459 3.960 -0.000 0.000 0.249 190 G HA3 0.499 4.459 3.960 -0.000 0.000 0.249 190 G C -0.196 174.726 174.900 0.036 0.000 1.216 190 G CA 0.257 45.395 45.100 0.063 0.000 0.845 190 G HN 0.795 nan 8.290 nan 0.000 0.568 191 T N -1.701 112.863 114.554 0.017 0.000 2.819 191 T HA 0.569 4.919 4.350 -0.000 0.000 0.271 191 T C 0.592 175.279 174.700 -0.022 0.000 0.986 191 T CA -0.507 61.589 62.100 -0.006 0.000 0.989 191 T CB 1.301 70.142 68.868 -0.045 0.000 1.396 191 T HN 0.734 nan 8.240 nan 0.000 0.597 192 Q N 0.164 119.847 119.800 -0.195 0.000 2.782 192 Q HA 0.540 4.880 4.340 -0.000 0.000 0.186 192 Q C -0.592 175.153 176.000 -0.424 0.000 1.106 192 Q CA -0.597 54.999 55.803 -0.345 0.000 0.757 192 Q CB 0.140 28.625 28.738 -0.422 0.000 3.979 192 Q HN 0.776 nan 8.270 nan 0.000 0.389 193 T N -1.494 112.757 114.554 -0.506 0.000 3.933 193 T HA 0.369 4.719 4.350 -0.000 0.000 0.379 193 T C -1.983 172.702 174.700 -0.025 0.000 1.232 193 T CA -0.399 61.626 62.100 -0.125 0.000 1.122 193 T CB -0.007 68.899 68.868 0.063 0.000 1.239 193 T HN 0.725 nan 8.240 nan 0.000 0.475 194 Y N 3.799 124.183 120.300 0.141 0.000 3.715 194 Y HA -0.022 4.528 4.550 -0.000 0.000 0.247 194 Y C -0.111 175.977 175.900 0.313 0.000 2.151 194 Y CA -0.525 57.723 58.100 0.247 0.000 1.856 194 Y CB -1.113 37.462 38.460 0.192 0.000 1.805 194 Y HN 0.881 nan 8.280 nan 0.000 0.562 195 I N -2.415 118.376 120.570 0.367 0.000 2.707 195 I HA 0.791 4.961 4.170 -0.000 0.000 0.309 195 I C 0.072 176.087 176.117 -0.171 0.000 1.001 195 I CA -0.785 60.577 61.300 0.103 0.000 1.129 195 I CB 1.844 39.869 38.000 0.042 0.000 1.308 195 I HN 0.125 nan 8.210 nan 0.000 0.466 196 c N 3.259 121.612 118.600 -0.412 0.000 2.319 196 c HA 0.382 4.952 4.570 -0.000 0.000 0.335 196 c C 0.177 174.046 174.090 -0.369 0.000 1.274 196 c CA -0.446 55.471 56.329 -0.688 0.000 1.806 196 c CB 0.009 42.115 42.510 -0.673 0.000 2.329 196 c HN 0.724 nan 8.230 nan 0.000 0.524 197 N N 2.722 121.221 118.700 -0.336 0.000 2.955 197 N HA 0.188 4.928 4.740 -0.000 0.000 0.242 197 N C -0.826 174.571 175.510 -0.188 0.000 1.123 197 N CA -0.139 52.794 53.050 -0.196 0.000 0.949 197 N CB 1.204 39.617 38.487 -0.124 0.000 1.214 197 N HN 0.380 nan 8.380 nan 0.000 0.504 198 V N 1.849 121.650 119.914 -0.189 0.000 2.461 198 V HA 0.167 4.287 4.120 -0.000 0.000 0.275 198 V C 0.558 176.575 176.094 -0.127 0.000 1.047 198 V CA -0.460 61.738 62.300 -0.170 0.000 0.955 198 V CB 1.093 32.806 31.823 -0.183 0.000 0.988 198 V HN 0.530 nan 8.190 nan 0.000 0.471 199 N N 2.808 121.439 118.700 -0.115 0.000 2.442 199 N HA 0.223 4.963 4.740 -0.000 0.000 0.274 199 N C -0.834 174.633 175.510 -0.073 0.000 1.002 199 N CA -0.527 52.471 53.050 -0.085 0.000 0.910 199 N CB 0.821 39.257 38.487 -0.084 0.000 1.244 199 N HN 0.818 nan 8.380 nan 0.000 0.492 200 H N 3.774 122.757 119.070 -0.146 0.000 2.788 200 H HA 0.044 4.600 4.556 -0.000 0.000 0.254 200 H C 0.803 176.084 175.328 -0.078 0.000 1.541 200 H CA -0.304 55.664 56.048 -0.134 0.000 1.295 200 H CB 0.899 30.586 29.762 -0.125 0.000 1.592 200 H HN 0.493 nan 8.280 nan 0.000 0.545 201 K N 4.177 124.436 120.400 -0.234 0.000 2.063 201 K HA -0.061 4.259 4.320 -0.000 0.000 0.208 201 K C -1.057 175.436 176.600 -0.178 0.000 1.048 201 K CA 0.809 56.993 56.287 -0.171 0.000 0.928 201 K CB -0.952 31.457 32.500 -0.151 0.000 0.713 201 K HN 0.452 nan 8.250 nan 0.000 0.442 202 P HA -0.073 nan 4.420 nan 0.000 0.219 202 P C 0.451 177.734 177.300 -0.028 0.000 1.146 202 P CA 1.466 64.455 63.100 -0.185 0.000 0.808 202 P CB 0.030 31.567 31.700 -0.271 0.000 0.779 203 S N -2.425 113.314 115.700 0.065 0.000 2.741 203 S HA 0.160 4.630 4.470 -0.000 0.000 0.247 203 S C 0.137 174.790 174.600 0.088 0.000 1.050 203 S CA -0.655 57.639 58.200 0.156 0.000 1.025 203 S CB -1.505 61.874 63.200 0.298 0.000 0.897 203 S HN 0.030 nan 8.310 nan 0.000 0.508 204 N N 1.668 120.386 118.700 0.031 0.000 2.700 204 N HA -0.146 4.594 4.740 -0.000 0.000 0.265 204 N C -1.054 174.465 175.510 0.016 0.000 0.975 204 N CA 1.181 54.236 53.050 0.008 0.000 0.800 204 N CB -1.397 37.090 38.487 0.001 0.000 0.908 204 N HN 0.538 nan 8.380 nan 0.000 0.551 205 T N -0.389 114.183 114.554 0.031 0.000 2.963 205 T HA 0.194 4.544 4.350 -0.000 0.000 0.343 205 T C 0.142 174.832 174.700 -0.016 0.000 1.146 205 T CA -0.856 61.250 62.100 0.011 0.000 1.016 205 T CB 1.325 70.203 68.868 0.017 0.000 1.046 205 T HN 0.208 nan 8.240 nan 0.000 0.496 206 K N 3.179 123.559 120.400 -0.033 0.000 2.234 206 K HA 0.524 4.844 4.320 -0.000 0.000 0.282 206 K C -1.252 175.311 176.600 -0.062 0.000 1.039 206 K CA -0.465 55.791 56.287 -0.051 0.000 0.928 206 K CB 0.737 33.209 32.500 -0.045 0.000 1.039 206 K HN 0.358 nan 8.250 nan 0.000 0.470 207 V N 4.041 123.905 119.914 -0.084 0.000 2.569 207 V HA 0.178 4.298 4.120 -0.000 0.000 0.301 207 V C -1.037 174.991 176.094 -0.111 0.000 1.044 207 V CA -1.122 61.121 62.300 -0.095 0.000 0.874 207 V CB 1.820 33.574 31.823 -0.115 0.000 1.002 207 V HN 0.816 nan 8.190 nan 0.000 0.424 208 D N 3.488 123.834 120.400 -0.090 0.000 2.225 208 D HA 0.677 5.317 4.640 -0.000 0.000 0.249 208 D C -0.256 175.993 176.300 -0.086 0.000 1.052 208 D CA -0.451 53.495 54.000 -0.091 0.000 0.909 208 D CB 2.176 42.943 40.800 -0.056 0.000 1.186 208 D HN 0.490 nan 8.370 nan 0.000 0.431 209 K N 0.795 121.140 120.400 -0.093 0.000 2.553 209 K HA 0.241 4.561 4.320 -0.000 0.000 0.250 209 K C -1.289 175.305 176.600 -0.010 0.000 0.953 209 K CA -0.621 55.631 56.287 -0.058 0.000 0.800 209 K CB 1.317 33.767 32.500 -0.083 0.000 1.243 209 K HN 0.111 nan 8.250 nan 0.000 0.435 210 K N 3.487 123.905 120.400 0.030 0.000 2.310 210 K HA 0.234 4.554 4.320 -0.000 0.000 0.290 210 K C -0.526 176.134 176.600 0.100 0.000 1.077 210 K CA -0.553 55.779 56.287 0.074 0.000 0.922 210 K CB 0.437 32.973 32.500 0.061 0.000 1.057 210 K HN 0.477 nan 8.250 nan 0.000 0.479 211 V N 2.193 122.198 119.914 0.151 0.000 2.247 211 V HA 0.309 4.429 4.120 -0.000 0.000 0.262 211 V C -0.915 175.273 176.094 0.157 0.000 1.096 211 V CA -0.962 61.433 62.300 0.159 0.000 0.895 211 V CB 0.177 32.123 31.823 0.205 0.000 1.141 211 V HN 0.647 nan 8.190 nan 0.000 0.478 212 E N 5.147 125.419 120.200 0.120 0.000 2.134 212 E HA 0.698 5.048 4.350 -0.000 0.000 0.278 212 E C -2.338 174.312 176.600 0.084 0.000 0.959 212 E CA -2.218 54.246 56.400 0.107 0.000 0.783 212 E CB 0.378 30.131 29.700 0.089 0.000 1.095 212 E HN 0.436 nan 8.360 nan 0.000 0.399 213 P HA -0.261 nan 4.420 nan 0.000 0.278 213 P C 0.873 178.201 177.300 0.047 0.000 1.369 213 P CA -0.097 63.039 63.100 0.060 0.000 0.994 213 P CB 0.414 32.150 31.700 0.060 0.000 0.984 214 K N 0.554 120.976 120.400 0.037 0.000 2.303 214 K HA -0.390 3.930 4.320 -0.000 0.000 0.223 214 K C 0.962 177.578 176.600 0.028 0.000 0.745 214 K CA 2.728 59.032 56.287 0.029 0.000 0.940 214 K CB -1.796 30.718 32.500 0.023 0.000 0.518 214 K HN 0.556 nan 8.250 nan 0.000 0.861 215 S N -1.545 114.170 115.700 0.026 0.000 3.672 215 S HA -0.128 4.342 4.470 -0.000 0.000 0.294 215 S C -0.050 174.560 174.600 0.017 0.000 1.200 215 S CA 0.508 58.722 58.200 0.023 0.000 0.837 215 S CB -1.783 61.432 63.200 0.025 0.000 0.972 215 S HN 0.584 nan 8.310 nan 0.000 0.583 216 C N 0.000 119.309 119.300 0.016 0.000 2.653 216 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 216 C CA 0.000 59.025 59.018 0.012 0.000 1.963 216 C CB 0.000 27.747 27.740 0.011 0.000 2.134 216 C HN 0.000 nan 8.230 nan 0.000 0.568