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 2r80_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHWSAEEKQL ITSIWGKVNV ADCGAEALAR LLIVYPWTQR FFSSFGNLSS DATA SEQUENCE ATAISGNPNV KAHGKKVLTS FGDAVKNLDN IKGTFAQLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGDIL VIILAAHFGK DFTPECQAAW QKLVRVVAHA LARKYH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.948 176.094 -0.244 0.000 1.182 1 V CA 0.000 62.147 62.300 -0.254 0.000 1.235 1 V CB 0.000 31.619 31.823 -0.341 0.000 1.184 2 H N 5.512 124.327 119.070 -0.424 0.000 2.495 2 H HA 0.731 5.288 4.556 0.001 0.000 0.348 2 H C -1.518 173.538 175.328 -0.453 0.000 1.113 2 H CA -0.476 55.389 56.048 -0.305 0.000 1.195 2 H CB 1.465 31.131 29.762 -0.160 0.000 1.521 2 H HN 0.689 nan 8.280 nan 0.000 0.509 3 W N 4.527 125.423 121.300 -0.673 0.000 2.475 3 W HA 0.376 5.037 4.660 0.001 0.000 0.317 3 W C -0.044 176.120 176.519 -0.593 0.000 1.046 3 W CA -0.881 56.176 57.345 -0.480 0.000 1.215 3 W CB 1.522 30.811 29.460 -0.285 0.000 1.335 3 W HN 0.712 nan 8.180 nan 0.000 0.471 4 S N 1.504 117.155 115.700 -0.083 0.000 2.614 4 S HA 0.507 4.978 4.470 0.001 0.000 0.265 4 S C 1.205 175.819 174.600 0.025 0.000 1.303 4 S CA -0.109 58.091 58.200 -0.000 0.000 1.000 4 S CB 1.540 64.777 63.200 0.063 0.000 0.935 4 S HN 0.683 nan 8.310 nan 0.000 0.551 5 A N 1.272 124.108 122.820 0.027 0.000 1.917 5 A HA -0.117 4.204 4.320 0.001 0.000 0.219 5 A C 2.002 179.592 177.584 0.011 0.000 1.182 5 A CA 2.020 54.066 52.037 0.015 0.000 0.633 5 A CB -1.263 17.749 19.000 0.021 0.000 0.819 5 A HN 0.898 nan 8.150 nan 0.000 0.448 6 E N 0.107 120.320 120.200 0.022 0.000 2.051 6 E HA -0.154 4.196 4.350 0.001 0.000 0.192 6 E C 1.945 178.554 176.600 0.015 0.000 0.991 6 E CA 1.578 57.989 56.400 0.017 0.000 0.799 6 E CB -0.329 29.383 29.700 0.021 0.000 0.748 6 E HN 0.774 nan 8.360 nan 0.000 0.449 7 E N 0.590 120.814 120.200 0.040 0.000 2.077 7 E HA -0.170 4.181 4.350 0.001 0.000 0.193 7 E C 1.958 178.534 176.600 -0.040 0.000 0.989 7 E CA 1.062 57.498 56.400 0.059 0.000 0.800 7 E CB -0.062 29.776 29.700 0.230 0.000 0.746 7 E HN 0.154 nan 8.360 nan 0.000 0.452 8 K N 0.602 120.968 120.400 -0.057 0.000 2.063 8 K HA -0.194 4.126 4.320 0.001 0.000 0.208 8 K C 2.341 178.876 176.600 -0.109 0.000 1.048 8 K CA 1.065 57.258 56.287 -0.157 0.000 0.928 8 K CB -0.082 32.345 32.500 -0.123 0.000 0.713 8 K HN 0.063 nan 8.250 nan 0.000 0.442 9 Q N 1.271 121.043 119.800 -0.047 0.000 2.050 9 Q HA -0.133 4.207 4.340 0.001 0.000 0.202 9 Q C 2.116 178.117 176.000 0.002 0.000 0.980 9 Q CA 1.408 57.202 55.803 -0.015 0.000 0.840 9 Q CB -0.135 28.602 28.738 -0.000 0.000 0.898 9 Q HN 0.353 nan 8.270 nan 0.000 0.424 10 L N 0.101 121.322 121.223 -0.003 0.000 2.079 10 L HA -0.198 4.143 4.340 0.001 0.000 0.210 10 L C 2.499 179.435 176.870 0.110 0.000 1.081 10 L CA 0.902 55.766 54.840 0.039 0.000 0.752 10 L CB -0.326 41.747 42.059 0.023 0.000 0.896 10 L HN 0.205 nan 8.230 nan 0.000 0.433 11 I N -1.052 119.479 120.570 -0.066 0.000 2.277 11 I HA -0.200 3.971 4.170 0.001 0.000 0.243 11 I C 2.433 178.609 176.117 0.098 0.000 1.094 11 I CA 1.226 62.409 61.300 -0.195 0.000 1.393 11 I CB -0.292 37.323 38.000 -0.642 0.000 1.078 11 I HN 0.172 nan 8.210 nan 0.000 0.417 12 T N 0.189 114.759 114.554 0.028 0.000 2.821 12 T HA -0.142 4.209 4.350 0.001 0.000 0.267 12 T C 2.094 176.917 174.700 0.205 0.000 1.046 12 T CA 1.664 63.834 62.100 0.118 0.000 1.139 12 T CB -0.276 68.610 68.868 0.031 0.000 0.871 12 T HN 0.501 nan 8.240 nan 0.000 0.454 13 S N 1.962 117.749 115.700 0.145 0.000 2.355 13 S HA -0.057 4.414 4.470 0.001 0.000 0.222 13 S C 2.080 176.757 174.600 0.129 0.000 1.031 13 S CA 0.644 58.916 58.200 0.120 0.000 0.993 13 S CB -0.641 62.601 63.200 0.070 0.000 0.859 13 S HN 0.288 nan 8.310 nan 0.000 0.453 14 I N 0.961 121.615 120.570 0.140 0.000 2.226 14 I HA -0.140 4.031 4.170 0.001 0.000 0.245 14 I C 2.418 178.668 176.117 0.221 0.000 1.100 14 I CA 1.293 62.578 61.300 -0.025 0.000 1.374 14 I CB -1.421 36.550 38.000 -0.049 0.000 1.057 14 I HN 0.598 nan 8.210 nan 0.000 0.413 15 W N 2.333 123.804 121.300 0.286 0.000 2.335 15 W HA -0.199 4.461 4.660 0.001 0.000 0.311 15 W C 2.266 178.890 176.519 0.174 0.000 1.213 15 W CA 1.840 59.342 57.345 0.261 0.000 1.274 15 W CB -0.641 28.978 29.460 0.266 0.000 1.148 15 W HN 0.185 nan 8.180 nan 0.000 0.498 16 G N 0.873 109.710 108.800 0.062 0.000 2.469 16 G HA2 -0.322 3.639 3.960 0.001 0.000 0.220 16 G HA3 -0.322 3.639 3.960 0.001 0.000 0.220 16 G C 1.610 176.446 174.900 -0.105 0.000 1.136 16 G CA 1.244 46.308 45.100 -0.060 0.000 0.759 16 G HN 0.319 nan 8.290 nan 0.000 0.562 17 K N -0.765 119.655 120.400 0.033 0.000 2.352 17 K HA 0.259 4.580 4.320 0.001 0.000 0.194 17 K C 0.684 177.375 176.600 0.151 0.000 1.038 17 K CA -0.366 56.003 56.287 0.137 0.000 1.023 17 K CB 0.638 33.328 32.500 0.316 0.000 0.840 17 K HN 0.165 nan 8.250 nan 0.000 0.519 18 V N 2.866 122.848 119.914 0.113 0.000 2.655 18 V HA -0.019 4.102 4.120 0.001 0.000 0.300 18 V C -0.068 175.886 176.094 -0.234 0.000 1.044 18 V CA -0.316 61.968 62.300 -0.027 0.000 1.095 18 V CB 0.667 32.452 31.823 -0.062 0.000 0.952 18 V HN 0.271 nan 8.190 nan 0.000 0.485 19 N N 5.620 124.154 118.700 -0.278 0.000 2.406 19 N HA 0.033 4.774 4.740 0.001 0.000 0.269 19 N C 0.797 176.143 175.510 -0.274 0.000 1.210 19 N CA 0.253 53.159 53.050 -0.239 0.000 0.966 19 N CB 1.261 39.659 38.487 -0.148 0.000 1.293 19 N HN 0.556 nan 8.380 nan 0.000 0.491 20 V N 3.868 123.640 119.914 -0.237 0.000 2.343 20 V HA -0.238 3.882 4.120 0.001 0.000 0.247 20 V C 2.316 178.355 176.094 -0.092 0.000 1.051 20 V CA 2.183 64.381 62.300 -0.171 0.000 1.036 20 V CB -0.829 30.904 31.823 -0.149 0.000 0.654 20 V HN 0.738 nan 8.190 nan 0.000 0.451 21 A N -0.034 122.737 122.820 -0.082 0.000 1.877 21 A HA -0.241 4.080 4.320 0.001 0.000 0.216 21 A C 1.994 179.538 177.584 -0.067 0.000 1.186 21 A CA 2.162 54.167 52.037 -0.053 0.000 0.620 21 A CB -0.594 18.380 19.000 -0.043 0.000 0.822 21 A HN 0.538 nan 8.150 nan 0.000 0.443 22 D N -0.876 119.465 120.400 -0.097 0.000 2.137 22 D HA -0.055 4.585 4.640 0.001 0.000 0.202 22 D C 1.965 178.188 176.300 -0.128 0.000 0.970 22 D CA 1.161 55.103 54.000 -0.097 0.000 0.837 22 D CB -0.544 40.201 40.800 -0.091 0.000 0.981 22 D HN 0.424 nan 8.370 nan 0.000 0.475 23 C N 0.511 119.690 119.300 -0.203 0.000 2.446 23 C HA 0.100 4.560 4.460 0.001 0.000 0.279 23 C C 2.676 177.597 174.990 -0.116 0.000 1.366 23 C CA 0.669 59.556 59.018 -0.219 0.000 1.763 23 C CB -0.994 26.528 27.740 -0.363 0.000 1.929 23 C HN 0.423 nan 8.230 nan 0.000 0.509 24 G N 0.611 109.370 108.800 -0.068 0.000 2.402 24 G HA2 0.005 3.966 3.960 0.001 0.000 0.216 24 G HA3 0.005 3.966 3.960 0.001 0.000 0.216 24 G C 1.882 176.781 174.900 -0.001 0.000 1.162 24 G CA 0.950 46.049 45.100 -0.001 0.000 0.777 24 G HN 0.571 nan 8.290 nan 0.000 0.539 25 A N 0.721 123.530 122.820 -0.019 0.000 1.902 25 A HA -0.045 4.275 4.320 0.001 0.000 0.217 25 A C 2.141 179.711 177.584 -0.024 0.000 1.181 25 A CA 2.048 54.076 52.037 -0.014 0.000 0.623 25 A CB -0.478 18.509 19.000 -0.023 0.000 0.818 25 A HN 0.478 nan 8.150 nan 0.000 0.443 26 E N -0.187 119.986 120.200 -0.045 0.000 2.077 26 E HA -0.128 4.223 4.350 0.001 0.000 0.193 26 E C 2.150 178.725 176.600 -0.041 0.000 0.989 26 E CA 1.039 57.408 56.400 -0.052 0.000 0.800 26 E CB -0.254 29.401 29.700 -0.075 0.000 0.746 26 E HN 0.539 nan 8.360 nan 0.000 0.452 27 A N 0.957 123.756 122.820 -0.035 0.000 1.877 27 A HA -0.167 4.154 4.320 0.001 0.000 0.216 27 A C 2.123 179.719 177.584 0.020 0.000 1.186 27 A CA 1.300 53.331 52.037 -0.010 0.000 0.620 27 A CB -0.641 18.357 19.000 -0.002 0.000 0.822 27 A HN 0.377 nan 8.150 nan 0.000 0.443 28 L N -0.335 120.903 121.223 0.024 0.000 2.056 28 L HA 0.006 4.347 4.340 0.001 0.000 0.207 28 L C 2.698 179.548 176.870 -0.034 0.000 1.078 28 L CA 2.091 56.938 54.840 0.012 0.000 0.749 28 L CB -0.832 41.242 42.059 0.024 0.000 0.901 28 L HN 0.342 nan 8.230 nan 0.000 0.433 29 A N -0.313 122.488 122.820 -0.032 0.000 1.883 29 A HA -0.247 4.073 4.320 0.001 0.000 0.217 29 A C 2.428 179.981 177.584 -0.052 0.000 1.186 29 A CA 1.985 53.996 52.037 -0.043 0.000 0.624 29 A CB -0.579 18.399 19.000 -0.035 0.000 0.822 29 A HN 0.500 nan 8.150 nan 0.000 0.444 30 R N -1.231 119.241 120.500 -0.047 0.000 2.096 30 R HA -0.086 4.255 4.340 0.001 0.000 0.235 30 R C 2.123 178.383 176.300 -0.067 0.000 1.127 30 R CA 1.292 57.353 56.100 -0.065 0.000 0.968 30 R CB -0.559 29.709 30.300 -0.055 0.000 0.861 30 R HN 0.503 nan 8.270 nan 0.000 0.440 31 L N 1.123 122.346 121.223 0.001 0.000 2.013 31 L HA -0.188 4.152 4.340 0.001 0.000 0.212 31 L C 1.898 178.757 176.870 -0.020 0.000 1.073 31 L CA 1.773 56.653 54.840 0.068 0.000 0.753 31 L CB -0.273 41.850 42.059 0.107 0.000 0.890 31 L HN 0.142 nan 8.230 nan 0.000 0.432 32 L N -1.368 119.822 121.223 -0.054 0.000 2.217 32 L HA -0.144 4.197 4.340 0.001 0.000 0.211 32 L C 2.351 179.165 176.870 -0.093 0.000 1.107 32 L CA 0.968 55.768 54.840 -0.068 0.000 0.783 32 L CB -0.322 41.694 42.059 -0.072 0.000 0.919 32 L HN 0.296 nan 8.230 nan 0.000 0.442 33 I N -1.343 119.162 120.570 -0.109 0.000 2.339 33 I HA -0.149 4.022 4.170 0.001 0.000 0.245 33 I C 2.251 178.253 176.117 -0.193 0.000 1.096 33 I CA 0.588 61.818 61.300 -0.117 0.000 1.408 33 I CB 0.003 37.945 38.000 -0.096 0.000 1.092 33 I HN -0.058 nan 8.210 nan 0.000 0.423 34 V N -0.358 119.368 119.914 -0.313 0.000 2.591 34 V HA -0.169 3.952 4.120 0.001 0.000 0.249 34 V C 0.145 175.780 176.094 -0.765 0.000 1.053 34 V CA 1.265 63.224 62.300 -0.568 0.000 1.068 34 V CB -0.562 30.802 31.823 -0.766 0.000 0.689 34 V HN 0.319 nan 8.190 nan 0.000 0.462 35 Y N -0.215 119.891 120.300 -0.324 0.000 2.748 35 Y HA 0.407 4.958 4.550 0.001 0.000 0.359 35 Y C -1.984 173.377 175.900 -0.898 0.000 1.030 35 Y CA -3.117 54.488 58.100 -0.826 0.000 1.169 35 Y CB 0.454 38.329 38.460 -0.975 0.000 1.127 35 Y HN 0.176 nan 8.280 nan 0.000 0.644 36 P HA -0.126 nan 4.420 nan 0.000 0.226 36 P C 1.292 178.591 177.300 -0.002 0.000 1.153 36 P CA 1.060 64.097 63.100 -0.105 0.000 0.777 36 P CB -0.087 31.626 31.700 0.022 0.000 0.794 37 W N 0.914 122.300 121.300 0.144 0.000 2.387 37 W HA -0.145 4.515 4.660 0.001 0.000 0.272 37 W C 1.551 178.170 176.519 0.167 0.000 1.224 37 W CA 1.645 59.057 57.345 0.111 0.000 1.210 37 W CB -2.540 26.977 29.460 0.095 0.000 1.125 37 W HN -0.045 nan 8.180 nan 0.000 0.572 38 T N -1.452 113.001 114.554 -0.168 0.000 2.929 38 T HA -0.222 4.128 4.350 0.001 0.000 0.271 38 T C 1.554 176.493 174.700 0.399 0.000 1.085 38 T CA 1.634 63.880 62.100 0.243 0.000 1.125 38 T CB -0.636 68.298 68.868 0.110 0.000 0.874 38 T HN 0.496 nan 8.240 nan 0.000 0.494 39 Q N 0.481 120.404 119.800 0.205 0.000 2.234 39 Q HA -0.066 4.274 4.340 0.001 0.000 0.206 39 Q C 2.503 178.595 176.000 0.154 0.000 0.980 39 Q CA 1.110 57.039 55.803 0.210 0.000 0.869 39 Q CB -0.289 28.512 28.738 0.105 0.000 0.912 39 Q HN 0.551 nan 8.270 nan 0.000 0.436 40 R N 0.075 120.591 120.500 0.027 0.000 2.127 40 R HA -0.159 4.182 4.340 0.001 0.000 0.238 40 R C 1.358 177.490 176.300 -0.279 0.000 1.134 40 R CA 1.257 57.255 56.100 -0.170 0.000 0.975 40 R CB -0.047 30.060 30.300 -0.322 0.000 0.865 40 R HN 0.223 nan 8.270 nan 0.000 0.447 41 F N -1.419 118.470 119.950 -0.100 0.000 2.661 41 F HA 0.020 4.548 4.527 0.002 0.000 0.298 41 F C 0.701 176.085 175.800 -0.694 0.000 1.137 41 F CA 0.510 58.274 58.000 -0.394 0.000 1.454 41 F CB 0.273 38.936 39.000 -0.560 0.000 1.103 41 F HN -0.070 nan 8.300 nan 0.000 0.577 42 F N -0.845 119.045 119.950 -0.101 0.000 2.855 42 F HA 0.156 4.683 4.527 0.001 0.000 0.317 42 F C 1.871 177.547 175.800 -0.207 0.000 1.169 42 F CA -0.470 57.289 58.000 -0.402 0.000 1.299 42 F CB -0.584 38.109 39.000 -0.511 0.000 0.962 42 F HN -0.125 nan 8.300 nan 0.000 0.506 43 S N -1.076 114.626 115.700 0.003 0.000 2.474 43 S HA -0.172 4.299 4.470 0.001 0.000 0.235 43 S C 2.053 176.720 174.600 0.112 0.000 0.997 43 S CA 1.161 59.395 58.200 0.057 0.000 0.949 43 S CB -0.603 62.607 63.200 0.016 0.000 0.766 43 S HN 0.384 nan 8.310 nan 0.000 0.517 44 S N 0.161 115.946 115.700 0.142 0.000 2.562 44 S HA 0.229 4.700 4.470 0.001 0.000 0.221 44 S C 1.154 175.993 174.600 0.398 0.000 0.975 44 S CA -0.334 58.001 58.200 0.225 0.000 0.918 44 S CB -1.010 62.312 63.200 0.204 0.000 0.772 44 S HN 0.619 nan 8.310 nan 0.000 0.531 45 F N 2.115 122.127 119.950 0.104 0.000 2.811 45 F HA 0.291 4.818 4.527 0.001 0.000 0.301 45 F C 2.001 177.837 175.800 0.060 0.000 1.151 45 F CA -0.037 58.018 58.000 0.092 0.000 1.412 45 F CB 0.032 39.105 39.000 0.122 0.000 1.113 45 F HN 0.573 nan 8.300 nan 0.000 0.579 46 G N 0.947 109.882 108.800 0.225 0.000 2.545 46 G HA2 -0.315 3.646 3.960 0.001 0.000 0.240 46 G HA3 -0.315 3.646 3.960 0.001 0.000 0.240 46 G C -0.448 174.520 174.900 0.113 0.000 1.172 46 G CA -0.415 44.762 45.100 0.128 0.000 0.949 46 G HN 0.210 nan 8.290 nan 0.000 0.574 47 N N 1.700 120.449 118.700 0.081 0.000 2.399 47 N HA 0.439 5.179 4.740 0.001 0.000 0.259 47 N C 0.707 176.256 175.510 0.066 0.000 1.160 47 N CA 0.066 53.154 53.050 0.062 0.000 0.946 47 N CB -0.026 38.485 38.487 0.040 0.000 1.156 47 N HN 0.529 nan 8.380 nan 0.000 0.489 48 L N 2.188 123.451 121.223 0.066 0.000 3.202 48 L HA 0.165 4.505 4.340 0.001 0.000 0.278 48 L C 1.300 178.192 176.870 0.037 0.000 1.268 48 L CA -0.144 54.730 54.840 0.056 0.000 1.034 48 L CB 0.132 42.236 42.059 0.074 0.000 1.407 48 L HN 0.468 nan 8.230 nan 0.000 0.581 49 S N -1.717 114.001 115.700 0.031 0.000 2.575 49 S HA 0.137 4.608 4.470 0.001 0.000 0.215 49 S C 0.680 175.289 174.600 0.016 0.000 0.966 49 S CA 0.110 58.325 58.200 0.025 0.000 0.911 49 S CB 0.061 63.276 63.200 0.024 0.000 0.780 49 S HN 0.414 nan 8.310 nan 0.000 0.514 50 S N -1.142 114.564 115.700 0.011 0.000 2.588 50 S HA 0.783 5.253 4.470 0.001 0.000 0.269 50 S C 0.746 175.344 174.600 -0.004 0.000 1.157 50 S CA -0.404 57.797 58.200 0.003 0.000 0.824 50 S CB 0.932 64.134 63.200 0.002 0.000 1.126 50 S HN 0.391 nan 8.310 nan 0.000 0.464 51 A N 1.600 124.412 122.820 -0.012 0.000 1.908 51 A HA 0.017 4.338 4.320 0.001 0.000 0.218 51 A C 2.067 179.641 177.584 -0.017 0.000 1.181 51 A CA 2.571 54.595 52.037 -0.021 0.000 0.627 51 A CB -1.891 17.093 19.000 -0.027 0.000 0.818 51 A HN 0.945 nan 8.150 nan 0.000 0.445 52 T N 0.221 114.768 114.554 -0.012 0.000 2.708 52 T HA -0.045 4.306 4.350 0.001 0.000 0.266 52 T C 2.244 176.940 174.700 -0.006 0.000 1.037 52 T CA 1.758 63.852 62.100 -0.011 0.000 1.146 52 T CB -0.502 68.361 68.868 -0.008 0.000 0.865 52 T HN 0.623 nan 8.240 nan 0.000 0.435 53 A N 0.982 123.801 122.820 -0.001 0.000 1.902 53 A HA -0.031 4.289 4.320 0.001 0.000 0.217 53 A C 2.298 179.887 177.584 0.009 0.000 1.181 53 A CA 1.281 53.322 52.037 0.006 0.000 0.623 53 A CB -0.800 18.208 19.000 0.013 0.000 0.818 53 A HN 0.522 nan 8.150 nan 0.000 0.443 54 I N -0.384 120.190 120.570 0.005 0.000 2.179 54 I HA -0.232 3.939 4.170 0.001 0.000 0.242 54 I C 2.669 178.783 176.117 -0.004 0.000 1.088 54 I CA 1.583 62.886 61.300 0.005 0.000 1.357 54 I CB -0.309 37.686 38.000 -0.008 0.000 1.051 54 I HN 0.218 nan 8.210 nan 0.000 0.409 55 S N 0.419 116.111 115.700 -0.013 0.000 2.399 55 S HA -0.100 4.371 4.470 0.001 0.000 0.231 55 S C 1.881 176.473 174.600 -0.015 0.000 1.022 55 S CA 1.342 59.531 58.200 -0.018 0.000 0.983 55 S CB -0.393 62.794 63.200 -0.023 0.000 0.803 55 S HN 0.658 nan 8.310 nan 0.000 0.480 56 G N 1.219 110.013 108.800 -0.010 0.000 3.042 56 G HA2 0.006 3.966 3.960 0.001 0.000 0.212 56 G HA3 0.006 3.966 3.960 0.001 0.000 0.212 56 G C 0.344 175.238 174.900 -0.010 0.000 1.166 56 G CA -0.388 44.705 45.100 -0.011 0.000 0.767 56 G HN 0.350 nan 8.290 nan 0.000 0.546 57 N N 1.455 120.152 118.700 -0.004 0.000 2.431 57 N HA 0.097 4.838 4.740 0.001 0.000 0.265 57 N C -1.215 174.278 175.510 -0.028 0.000 1.184 57 N CA -1.483 51.565 53.050 -0.004 0.000 0.943 57 N CB 2.167 40.669 38.487 0.025 0.000 1.080 57 N HN -0.032 nan 8.380 nan 0.000 0.477 58 P HA -0.083 nan 4.420 nan 0.000 0.219 58 P C 0.586 177.817 177.300 -0.115 0.000 1.150 58 P CA 0.988 64.051 63.100 -0.062 0.000 0.814 58 P CB 0.478 32.144 31.700 -0.057 0.000 0.787 59 N N -0.025 118.558 118.700 -0.196 0.000 2.142 59 N HA -0.075 4.665 4.740 0.001 0.000 0.186 59 N C 1.946 177.239 175.510 -0.360 0.000 1.023 59 N CA 0.880 53.656 53.050 -0.456 0.000 0.852 59 N CB -1.018 36.972 38.487 -0.829 0.000 0.998 59 N HN 0.031 nan 8.380 nan 0.000 0.424 60 V N 2.297 122.161 119.914 -0.083 0.000 2.287 60 V HA -0.228 3.892 4.120 0.001 0.000 0.248 60 V C 2.274 178.402 176.094 0.056 0.000 1.053 60 V CA 1.586 63.942 62.300 0.094 0.000 1.027 60 V CB -0.402 31.460 31.823 0.066 0.000 0.646 60 V HN 0.318 nan 8.190 nan 0.000 0.447 61 K N 0.298 120.699 120.400 0.002 0.000 2.063 61 K HA -0.154 4.167 4.320 0.001 0.000 0.208 61 K C 2.286 178.890 176.600 0.008 0.000 1.048 61 K CA 1.606 57.892 56.287 -0.001 0.000 0.928 61 K CB -0.434 32.055 32.500 -0.018 0.000 0.713 61 K HN 0.486 nan 8.250 nan 0.000 0.442 62 A N 0.882 123.698 122.820 -0.007 0.000 1.897 62 A HA -0.186 4.134 4.320 0.001 0.000 0.215 62 A C 1.953 179.577 177.584 0.065 0.000 1.181 62 A CA 1.569 53.611 52.037 0.007 0.000 0.620 62 A CB -0.653 18.332 19.000 -0.026 0.000 0.821 62 A HN 0.349 nan 8.150 nan 0.000 0.443 63 H N -0.313 118.775 119.070 0.030 0.000 2.389 63 H HA 0.018 4.575 4.556 0.001 0.000 0.299 63 H C 2.155 177.575 175.328 0.154 0.000 1.081 63 H CA 1.616 57.759 56.048 0.158 0.000 1.345 63 H CB -0.449 29.545 29.762 0.386 0.000 1.393 63 H HN 0.352 nan 8.280 nan 0.000 0.520 64 G N 0.486 109.336 108.800 0.082 0.000 2.440 64 G HA2 -0.341 3.620 3.960 0.001 0.000 0.218 64 G HA3 -0.341 3.620 3.960 0.001 0.000 0.218 64 G C 1.704 176.613 174.900 0.016 0.000 1.154 64 G CA 0.872 45.994 45.100 0.037 0.000 0.767 64 G HN 0.432 nan 8.290 nan 0.000 0.552 65 K N 0.583 120.991 120.400 0.012 0.000 2.057 65 K HA -0.102 4.219 4.320 0.001 0.000 0.207 65 K C 2.505 179.126 176.600 0.036 0.000 1.049 65 K CA 1.399 57.701 56.287 0.026 0.000 0.931 65 K CB -0.175 32.335 32.500 0.017 0.000 0.714 65 K HN 0.237 nan 8.250 nan 0.000 0.440 66 K N 0.157 120.545 120.400 -0.020 0.000 2.063 66 K HA -0.126 4.194 4.320 0.001 0.000 0.208 66 K C 2.021 178.609 176.600 -0.020 0.000 1.048 66 K CA 1.520 57.787 56.287 -0.034 0.000 0.928 66 K CB -0.078 32.365 32.500 -0.095 0.000 0.713 66 K HN -0.002 nan 8.250 nan 0.000 0.442 67 V N 1.368 121.243 119.914 -0.065 0.000 2.307 67 V HA -0.213 3.908 4.120 0.001 0.000 0.245 67 V C 2.124 178.373 176.094 0.258 0.000 1.045 67 V CA 1.356 63.689 62.300 0.055 0.000 1.024 67 V CB -0.352 31.519 31.823 0.080 0.000 0.651 67 V HN 0.239 nan 8.190 nan 0.000 0.449 68 L N -0.013 121.381 121.223 0.285 0.000 2.141 68 L HA -0.095 4.245 4.340 0.001 0.000 0.209 68 L C 2.440 179.595 176.870 0.475 0.000 1.094 68 L CA 2.172 57.269 54.840 0.427 0.000 0.763 68 L CB -1.054 41.173 42.059 0.280 0.000 0.908 68 L HN 0.346 nan 8.230 nan 0.000 0.437 69 T N -1.476 113.281 114.554 0.338 0.000 2.720 69 T HA -0.216 4.135 4.350 0.001 0.000 0.268 69 T C 2.098 176.890 174.700 0.153 0.000 1.037 69 T CA 1.676 63.967 62.100 0.318 0.000 1.144 69 T CB -0.364 68.621 68.868 0.194 0.000 0.864 69 T HN 0.450 nan 8.240 nan 0.000 0.444 70 S N 0.165 115.930 115.700 0.108 0.000 2.368 70 S HA -0.064 4.407 4.470 0.001 0.000 0.225 70 S C 1.752 176.399 174.600 0.078 0.000 1.030 70 S CA 0.972 59.188 58.200 0.026 0.000 0.999 70 S CB -0.618 62.592 63.200 0.017 0.000 0.844 70 S HN 0.484 nan 8.310 nan 0.000 0.459 71 F N 1.830 121.858 119.950 0.131 0.000 2.154 71 F HA -0.023 4.505 4.527 0.001 0.000 0.301 71 F C 2.622 178.309 175.800 -0.188 0.000 1.087 71 F CA 1.035 59.087 58.000 0.086 0.000 1.274 71 F CB -0.912 38.185 39.000 0.161 0.000 1.009 71 F HN 0.380 nan 8.300 nan 0.000 0.485 72 G N -0.313 108.283 108.800 -0.341 0.000 2.469 72 G HA2 -0.275 3.686 3.960 0.001 0.000 0.220 72 G HA3 -0.275 3.686 3.960 0.001 0.000 0.220 72 G C 1.326 175.855 174.900 -0.618 0.000 1.136 72 G CA 1.324 45.686 45.100 -1.230 0.000 0.759 72 G HN 0.260 nan 8.290 nan 0.000 0.562 73 D N 0.907 121.130 120.400 -0.294 0.000 2.218 73 D HA -0.017 4.624 4.640 0.001 0.000 0.204 73 D C 2.751 178.933 176.300 -0.197 0.000 0.976 73 D CA 1.057 54.907 54.000 -0.249 0.000 0.853 73 D CB -0.274 40.351 40.800 -0.293 0.000 0.939 73 D HN 0.352 nan 8.370 nan 0.000 0.481 74 A N 0.774 123.565 122.820 -0.049 0.000 1.873 74 A HA -0.115 4.205 4.320 0.001 0.000 0.215 74 A C 2.553 180.012 177.584 -0.207 0.000 1.186 74 A CA 1.015 53.066 52.037 0.023 0.000 0.616 74 A CB -0.785 18.311 19.000 0.160 0.000 0.823 74 A HN 0.120 nan 8.150 nan 0.000 0.442 75 V N 0.298 120.013 119.914 -0.331 0.000 2.324 75 V HA -0.330 3.790 4.120 0.001 0.000 0.250 75 V C 2.404 178.285 176.094 -0.356 0.000 1.060 75 V CA 2.541 64.581 62.300 -0.434 0.000 1.042 75 V CB -0.723 30.760 31.823 -0.568 0.000 0.650 75 V HN 0.565 nan 8.190 nan 0.000 0.450 76 K N -0.299 119.910 120.400 -0.319 0.000 2.288 76 K HA -0.035 4.286 4.320 0.001 0.000 0.201 76 K C 0.785 177.283 176.600 -0.170 0.000 1.048 76 K CA 0.666 56.824 56.287 -0.214 0.000 0.956 76 K CB 0.035 32.426 32.500 -0.182 0.000 0.746 76 K HN 0.329 nan 8.250 nan 0.000 0.461 77 N N 0.379 118.972 118.700 -0.179 0.000 2.685 77 N HA 0.121 4.861 4.740 0.001 0.000 0.252 77 N C -0.014 175.408 175.510 -0.146 0.000 1.261 77 N CA -0.080 52.886 53.050 -0.141 0.000 0.768 77 N CB 0.676 39.105 38.487 -0.097 0.000 1.304 77 N HN -0.078 nan 8.380 nan 0.000 0.536 78 L N 0.280 121.359 121.223 -0.240 0.000 2.275 78 L HA 0.035 4.375 4.340 0.001 0.000 0.215 78 L C 0.683 177.545 176.870 -0.014 0.000 1.119 78 L CA 0.893 55.526 54.840 -0.344 0.000 0.790 78 L CB 0.165 41.671 42.059 -0.922 0.000 0.919 78 L HN 0.310 nan 8.230 nan 0.000 0.443 79 D N -0.891 119.527 120.400 0.030 0.000 2.340 79 D HA -0.024 4.617 4.640 0.001 0.000 0.217 79 D C 0.640 176.990 176.300 0.083 0.000 1.081 79 D CA 0.370 54.445 54.000 0.125 0.000 0.842 79 D CB 0.194 41.054 40.800 0.100 0.000 0.934 79 D HN 0.181 nan 8.370 nan 0.000 0.511 80 N N 0.400 119.130 118.700 0.049 0.000 2.299 80 N HA 0.149 4.889 4.740 0.001 0.000 0.246 80 N C 1.183 176.725 175.510 0.054 0.000 1.254 80 N CA -0.089 52.981 53.050 0.033 0.000 0.879 80 N CB 0.217 38.698 38.487 -0.010 0.000 1.214 80 N HN -0.035 nan 8.380 nan 0.000 0.510 81 I N 0.151 120.790 120.570 0.116 0.000 2.264 81 I HA -0.275 3.896 4.170 0.001 0.000 0.248 81 I C 2.352 178.610 176.117 0.234 0.000 1.111 81 I CA 1.038 62.464 61.300 0.210 0.000 1.382 81 I CB -0.049 38.086 38.000 0.225 0.000 1.060 81 I HN 0.283 nan 8.210 nan 0.000 0.418 82 K N 1.255 121.743 120.400 0.147 0.000 2.032 82 K HA -0.196 4.124 4.320 0.001 0.000 0.209 82 K C 2.127 178.769 176.600 0.071 0.000 1.048 82 K CA 1.901 58.254 56.287 0.109 0.000 0.927 82 K CB -0.460 32.086 32.500 0.077 0.000 0.712 82 K HN 0.376 nan 8.250 nan 0.000 0.441 83 G N -0.149 108.670 108.800 0.032 0.000 2.402 83 G HA2 -0.203 3.757 3.960 0.001 0.000 0.216 83 G HA3 -0.203 3.757 3.960 0.001 0.000 0.216 83 G C 1.407 176.260 174.900 -0.079 0.000 1.162 83 G CA 1.265 46.354 45.100 -0.019 0.000 0.777 83 G HN 0.371 nan 8.290 nan 0.000 0.539 84 T N 0.789 115.270 114.554 -0.122 0.000 2.803 84 T HA -0.094 4.257 4.350 0.001 0.000 0.269 84 T C 1.564 175.912 174.700 -0.587 0.000 1.052 84 T CA 0.980 62.861 62.100 -0.365 0.000 1.136 84 T CB -0.278 68.321 68.868 -0.449 0.000 0.864 84 T HN 0.291 nan 8.240 nan 0.000 0.467 85 F N 0.206 120.092 119.950 -0.106 0.000 2.664 85 F HA 0.523 5.050 4.527 0.001 0.000 0.303 85 F C 1.992 177.723 175.800 -0.116 0.000 1.092 85 F CA -0.522 57.396 58.000 -0.136 0.000 1.305 85 F CB -0.236 38.652 39.000 -0.186 0.000 1.054 85 F HN 0.064 nan 8.300 nan 0.000 0.565 86 A N 0.158 122.977 122.820 -0.002 0.000 1.877 86 A HA -0.224 4.097 4.320 0.001 0.000 0.216 86 A C 2.181 179.747 177.584 -0.030 0.000 1.186 86 A CA 1.660 53.686 52.037 -0.019 0.000 0.620 86 A CB -0.514 18.466 19.000 -0.033 0.000 0.822 86 A HN 0.410 nan 8.150 nan 0.000 0.443 87 Q N -0.588 119.185 119.800 -0.045 0.000 2.079 87 Q HA -0.041 4.299 4.340 0.001 0.000 0.200 87 Q C 2.084 178.080 176.000 -0.006 0.000 0.974 87 Q CA 1.260 57.040 55.803 -0.038 0.000 0.840 87 Q CB -0.300 28.407 28.738 -0.051 0.000 0.898 87 Q HN 0.663 nan 8.270 nan 0.000 0.430 88 L N 0.282 121.517 121.223 0.020 0.000 2.131 88 L HA -0.173 4.168 4.340 0.001 0.000 0.210 88 L C 2.617 179.587 176.870 0.165 0.000 1.092 88 L CA 0.847 55.763 54.840 0.127 0.000 0.759 88 L CB -0.367 41.786 42.059 0.157 0.000 0.903 88 L HN 0.201 nan 8.230 nan 0.000 0.435 89 S N -0.262 115.465 115.700 0.045 0.000 2.368 89 S HA -0.189 4.282 4.470 0.001 0.000 0.224 89 S C 1.835 176.422 174.600 -0.023 0.000 1.029 89 S CA 1.249 59.443 58.200 -0.010 0.000 0.988 89 S CB -0.059 63.105 63.200 -0.060 0.000 0.838 89 S HN 0.436 nan 8.310 nan 0.000 0.462 90 E N 0.343 120.519 120.200 -0.039 0.000 2.058 90 E HA -0.165 4.186 4.350 0.001 0.000 0.194 90 E C 2.078 178.637 176.600 -0.068 0.000 0.997 90 E CA 1.394 57.753 56.400 -0.068 0.000 0.801 90 E CB -0.332 29.331 29.700 -0.060 0.000 0.746 90 E HN 0.437 nan 8.360 nan 0.000 0.450 91 L N 0.720 121.916 121.223 -0.045 0.000 1.970 91 L HA -0.219 4.122 4.340 0.001 0.000 0.212 91 L C 2.003 178.783 176.870 -0.150 0.000 1.071 91 L CA 2.109 56.883 54.840 -0.111 0.000 0.751 91 L CB -0.552 41.425 42.059 -0.138 0.000 0.889 91 L HN 0.104 nan 8.230 nan 0.000 0.432 92 H N -2.077 116.963 119.070 -0.050 0.000 2.428 92 H HA -0.043 4.514 4.556 0.001 0.000 0.296 92 H C 2.146 177.488 175.328 0.024 0.000 1.062 92 H CA 1.657 57.709 56.048 0.007 0.000 1.350 92 H CB -0.199 29.611 29.762 0.080 0.000 1.403 92 H HN 0.423 nan 8.280 nan 0.000 0.533 93 C N -0.308 119.038 119.300 0.077 0.000 2.611 93 C HA 0.008 4.469 4.460 0.001 0.000 0.283 93 C C 2.095 176.970 174.990 -0.190 0.000 1.340 93 C CA 0.368 59.387 59.018 0.003 0.000 1.716 93 C CB -0.029 27.586 27.740 -0.208 0.000 2.134 93 C HN 0.564 nan 8.230 nan 0.000 0.526 94 D N 0.853 121.115 120.400 -0.229 0.000 2.213 94 D HA -0.035 4.605 4.640 0.001 0.000 0.205 94 D C 2.191 178.230 176.300 -0.436 0.000 0.961 94 D CA 0.992 54.832 54.000 -0.267 0.000 0.853 94 D CB -0.236 40.485 40.800 -0.132 0.000 0.967 94 D HN 0.412 nan 8.370 nan 0.000 0.496 95 K N 0.071 120.268 120.400 -0.337 0.000 2.190 95 K HA 0.212 4.533 4.320 0.001 0.000 0.202 95 K C 2.147 178.603 176.600 -0.240 0.000 1.045 95 K CA 0.264 56.407 56.287 -0.242 0.000 0.976 95 K CB -0.025 32.393 32.500 -0.138 0.000 0.849 95 K HN 0.179 nan 8.250 nan 0.000 0.468 96 L N -0.247 120.843 121.223 -0.221 0.000 2.513 96 L HA 0.141 4.482 4.340 0.001 0.000 0.222 96 L C -0.357 176.600 176.870 0.146 0.000 1.096 96 L CA 0.095 54.909 54.840 -0.043 0.000 0.857 96 L CB -0.556 41.427 42.059 -0.128 0.000 1.026 96 L HN 0.354 nan 8.230 nan 0.000 0.469 97 H N -1.206 117.950 119.070 0.143 0.000 2.756 97 H HA -0.112 4.445 4.556 0.001 0.000 0.315 97 H C -0.360 175.111 175.328 0.238 0.000 1.210 97 H CA -0.170 55.993 56.048 0.192 0.000 1.150 97 H CB -1.879 27.985 29.762 0.171 0.000 1.463 97 H HN 0.013 nan 8.280 nan 0.000 0.427 98 V N 1.016 121.021 119.914 0.150 0.000 2.432 98 V HA 0.017 4.138 4.120 0.001 0.000 0.271 98 V C 1.028 177.084 176.094 -0.064 0.000 1.046 98 V CA -0.334 61.918 62.300 -0.081 0.000 0.945 98 V CB 1.350 33.034 31.823 -0.232 0.000 0.992 98 V HN 0.446 nan 8.190 nan 0.000 0.471 99 D N 6.701 127.075 120.400 -0.043 0.000 2.424 99 D HA 0.087 4.728 4.640 0.001 0.000 0.244 99 D C -1.641 174.368 176.300 -0.486 0.000 1.134 99 D CA -1.339 52.564 54.000 -0.161 0.000 0.881 99 D CB 2.120 42.875 40.800 -0.076 0.000 1.191 99 D HN 0.248 nan 8.370 nan 0.000 0.445 100 P HA -0.137 nan 4.420 nan 0.000 0.221 100 P C 0.897 177.927 177.300 -0.449 0.000 1.145 100 P CA 0.823 63.452 63.100 -0.785 0.000 0.795 100 P CB 0.270 31.849 31.700 -0.202 0.000 0.775 101 E N 0.107 120.161 120.200 -0.243 0.000 2.209 101 E HA -0.187 4.163 4.350 0.001 0.000 0.196 101 E C 1.644 178.198 176.600 -0.077 0.000 0.993 101 E CA 1.307 57.643 56.400 -0.106 0.000 0.819 101 E CB -0.889 28.772 29.700 -0.066 0.000 0.745 101 E HN 0.182 nan 8.360 nan 0.000 0.477 102 N N -0.370 118.252 118.700 -0.130 0.000 2.331 102 N HA -0.108 4.633 4.740 0.001 0.000 0.180 102 N C 1.215 176.786 175.510 0.102 0.000 1.019 102 N CA 0.800 53.847 53.050 -0.004 0.000 0.881 102 N CB -0.212 38.306 38.487 0.052 0.000 0.972 102 N HN 0.235 nan 8.380 nan 0.000 0.435 103 F N 1.744 121.721 119.950 0.044 0.000 2.186 103 F HA 0.010 4.538 4.527 0.001 0.000 0.299 103 F C 2.473 178.316 175.800 0.071 0.000 1.090 103 F CA 0.447 58.470 58.000 0.039 0.000 1.307 103 F CB -0.893 38.106 39.000 -0.002 0.000 1.019 103 F HN 0.012 nan 8.300 nan 0.000 0.489 104 R N 1.433 122.062 120.500 0.216 0.000 2.091 104 R HA -0.160 4.181 4.340 0.001 0.000 0.238 104 R C 2.136 178.501 176.300 0.108 0.000 1.136 104 R CA 1.470 57.657 56.100 0.145 0.000 0.959 104 R CB -0.892 29.460 30.300 0.087 0.000 0.856 104 R HN 0.330 nan 8.270 nan 0.000 0.437 105 L N 0.721 121.969 121.223 0.043 0.000 2.046 105 L HA -0.203 4.138 4.340 0.001 0.000 0.208 105 L C 2.622 179.558 176.870 0.110 0.000 1.077 105 L CA 0.766 55.585 54.840 -0.035 0.000 0.747 105 L CB -0.572 41.266 42.059 -0.367 0.000 0.896 105 L HN 0.183 nan 8.230 nan 0.000 0.432 106 L N 0.426 121.747 121.223 0.164 0.000 2.046 106 L HA -0.077 4.263 4.340 0.001 0.000 0.208 106 L C 2.361 179.338 176.870 0.178 0.000 1.077 106 L CA 2.077 57.042 54.840 0.208 0.000 0.747 106 L CB -1.120 41.105 42.059 0.277 0.000 0.896 106 L HN 0.142 nan 8.230 nan 0.000 0.432 107 G N -1.107 107.813 108.800 0.201 0.000 2.446 107 G HA2 -0.297 3.663 3.960 0.001 0.000 0.217 107 G HA3 -0.297 3.663 3.960 0.001 0.000 0.217 107 G C 1.291 176.250 174.900 0.100 0.000 1.168 107 G CA 0.918 46.104 45.100 0.143 0.000 0.771 107 G HN 0.414 nan 8.290 nan 0.000 0.551 108 D N 0.525 120.999 120.400 0.123 0.000 2.117 108 D HA -0.085 4.556 4.640 0.001 0.000 0.197 108 D C 2.613 178.973 176.300 0.100 0.000 0.987 108 D CA 0.308 54.381 54.000 0.122 0.000 0.829 108 D CB -0.148 40.736 40.800 0.141 0.000 0.961 108 D HN 0.162 nan 8.370 nan 0.000 0.460 109 I N 0.723 121.363 120.570 0.116 0.000 2.118 109 I HA -0.234 3.937 4.170 0.001 0.000 0.241 109 I C 2.490 178.600 176.117 -0.012 0.000 1.070 109 I CA 0.764 62.109 61.300 0.074 0.000 1.327 109 I CB -1.055 37.011 38.000 0.110 0.000 1.034 109 I HN 0.090 nan 8.210 nan 0.000 0.405 110 L N 0.707 121.903 121.223 -0.044 0.000 2.042 110 L HA -0.176 4.164 4.340 0.001 0.000 0.210 110 L C 2.522 179.289 176.870 -0.172 0.000 1.076 110 L CA 1.645 56.395 54.840 -0.149 0.000 0.749 110 L CB -0.688 41.193 42.059 -0.296 0.000 0.893 110 L HN -0.017 nan 8.230 nan 0.000 0.432 111 V N -0.140 119.732 119.914 -0.070 0.000 2.287 111 V HA -0.342 3.779 4.120 0.001 0.000 0.248 111 V C 2.513 178.501 176.094 -0.177 0.000 1.053 111 V CA 2.329 64.609 62.300 -0.034 0.000 1.027 111 V CB -0.530 31.396 31.823 0.173 0.000 0.646 111 V HN 0.451 nan 8.190 nan 0.000 0.447 112 I N -0.601 119.915 120.570 -0.089 0.000 2.208 112 I HA -0.244 3.926 4.170 0.001 0.000 0.245 112 I C 2.343 178.352 176.117 -0.179 0.000 1.097 112 I CA 1.366 62.603 61.300 -0.105 0.000 1.363 112 I CB -0.338 37.643 38.000 -0.032 0.000 1.051 112 I HN 0.223 nan 8.210 nan 0.000 0.413 113 I N 0.563 121.026 120.570 -0.178 0.000 2.163 113 I HA -0.284 3.887 4.170 0.001 0.000 0.243 113 I C 2.537 178.495 176.117 -0.264 0.000 1.085 113 I CA 1.871 63.057 61.300 -0.191 0.000 1.347 113 I CB -0.892 37.007 38.000 -0.168 0.000 1.044 113 I HN 0.267 nan 8.210 nan 0.000 0.408 114 L N 0.521 121.498 121.223 -0.409 0.000 2.046 114 L HA -0.183 4.158 4.340 0.001 0.000 0.208 114 L C 2.843 179.309 176.870 -0.674 0.000 1.077 114 L CA 1.294 55.824 54.840 -0.515 0.000 0.747 114 L CB -0.726 40.842 42.059 -0.819 0.000 0.896 114 L HN 0.186 nan 8.230 nan 0.000 0.432 115 A N 0.208 122.447 122.820 -0.968 0.000 1.883 115 A HA -0.217 4.103 4.320 0.001 0.000 0.217 115 A C 2.547 180.013 177.584 -0.197 0.000 1.186 115 A CA 1.914 53.587 52.037 -0.606 0.000 0.624 115 A CB -0.779 18.034 19.000 -0.312 0.000 0.822 115 A HN 0.406 nan 8.150 nan 0.000 0.444 116 A N -1.371 121.349 122.820 -0.167 0.000 1.933 116 A HA -0.185 4.136 4.320 0.001 0.000 0.218 116 A C 2.047 179.578 177.584 -0.088 0.000 1.175 116 A CA 2.148 54.128 52.037 -0.094 0.000 0.628 116 A CB -0.810 18.140 19.000 -0.083 0.000 0.814 116 A HN 0.737 nan 8.150 nan 0.000 0.444 117 H N -2.304 116.623 119.070 -0.238 0.000 2.395 117 H HA 0.028 4.584 4.556 0.001 0.000 0.299 117 H C 1.156 176.205 175.328 -0.465 0.000 1.070 117 H CA 1.821 57.646 56.048 -0.371 0.000 1.356 117 H CB -0.088 29.389 29.762 -0.475 0.000 1.401 117 H HN 0.479 nan 8.280 nan 0.000 0.524 118 F N -0.774 119.122 119.950 -0.089 0.000 2.717 118 F HA 0.247 4.774 4.527 0.001 0.000 0.295 118 F C 1.932 177.725 175.800 -0.012 0.000 1.117 118 F CA 0.567 58.536 58.000 -0.050 0.000 1.361 118 F CB 0.181 39.209 39.000 0.047 0.000 1.112 118 F HN 0.405 nan 8.300 nan 0.000 0.594 119 G N 1.132 109.998 108.800 0.110 0.000 2.596 119 G HA2 -0.404 3.556 3.960 0.001 0.000 0.295 119 G HA3 -0.404 3.556 3.960 0.001 0.000 0.295 119 G C 1.128 176.123 174.900 0.158 0.000 1.240 119 G CA 0.531 45.684 45.100 0.089 0.000 0.985 119 G HN 0.297 nan 8.290 nan 0.000 0.555 120 K N 0.737 121.205 120.400 0.113 0.000 2.442 120 K HA -0.005 4.316 4.320 0.001 0.000 0.198 120 K C 1.687 178.362 176.600 0.124 0.000 1.042 120 K CA 1.089 57.441 56.287 0.109 0.000 0.958 120 K CB -0.096 32.445 32.500 0.068 0.000 0.766 120 K HN 0.404 nan 8.250 nan 0.000 0.474 121 D N 0.201 120.697 120.400 0.160 0.000 2.312 121 D HA -0.112 4.529 4.640 0.001 0.000 0.211 121 D C 0.038 176.436 176.300 0.163 0.000 0.964 121 D CA 0.649 54.740 54.000 0.152 0.000 0.877 121 D CB -0.021 40.897 40.800 0.198 0.000 0.924 121 D HN 0.062 nan 8.370 nan 0.000 0.515 122 F N 2.500 122.484 119.950 0.056 0.000 2.626 122 F HA 0.092 4.620 4.527 0.001 0.000 0.353 122 F C 0.856 176.676 175.800 0.033 0.000 1.230 122 F CA -0.654 57.358 58.000 0.020 0.000 1.298 122 F CB -0.599 38.427 39.000 0.043 0.000 1.670 122 F HN -0.269 nan 8.300 nan 0.000 0.633 123 T N 1.486 115.973 114.554 -0.111 0.000 2.748 123 T HA 0.146 4.497 4.350 0.001 0.000 0.304 123 T C -1.580 173.020 174.700 -0.167 0.000 1.041 123 T CA -1.297 60.752 62.100 -0.085 0.000 1.033 123 T CB 0.836 69.668 68.868 -0.059 0.000 0.995 123 T HN 0.163 nan 8.240 nan 0.000 0.536 124 P HA -0.060 nan 4.420 nan 0.000 0.216 124 P C 1.286 178.525 177.300 -0.100 0.000 1.150 124 P CA 1.050 64.106 63.100 -0.073 0.000 0.837 124 P CB 0.006 31.692 31.700 -0.022 0.000 0.786 125 E N -1.260 118.888 120.200 -0.086 0.000 2.106 125 E HA -0.141 4.209 4.350 0.001 0.000 0.192 125 E C 2.112 178.650 176.600 -0.103 0.000 0.984 125 E CA 0.985 57.344 56.400 -0.069 0.000 0.806 125 E CB -1.380 28.296 29.700 -0.040 0.000 0.750 125 E HN 0.205 nan 8.360 nan 0.000 0.458 126 C N 0.560 119.744 119.300 -0.193 0.000 2.432 126 C HA -0.156 4.305 4.460 0.001 0.000 0.277 126 C C 2.704 177.464 174.990 -0.384 0.000 1.249 126 C CA 1.110 59.972 59.018 -0.260 0.000 1.725 126 C CB -0.775 26.685 27.740 -0.466 0.000 2.028 126 C HN 0.532 nan 8.230 nan 0.000 0.477 127 Q N 0.684 120.072 119.800 -0.686 0.000 2.077 127 Q HA -0.224 4.117 4.340 0.001 0.000 0.206 127 Q C 2.287 178.282 176.000 -0.007 0.000 0.989 127 Q CA 2.122 57.698 55.803 -0.377 0.000 0.853 127 Q CB -0.280 28.350 28.738 -0.181 0.000 0.907 127 Q HN 0.669 nan 8.270 nan 0.000 0.418 128 A N 0.763 123.566 122.820 -0.028 0.000 1.883 128 A HA -0.184 4.137 4.320 0.001 0.000 0.217 128 A C 2.289 179.912 177.584 0.064 0.000 1.186 128 A CA 1.996 54.049 52.037 0.026 0.000 0.624 128 A CB -1.078 17.923 19.000 0.002 0.000 0.822 128 A HN 0.592 nan 8.150 nan 0.000 0.444 129 A N -1.877 120.977 122.820 0.058 0.000 1.898 129 A HA -0.115 4.206 4.320 0.001 0.000 0.216 129 A C 1.969 179.581 177.584 0.046 0.000 1.181 129 A CA 1.351 53.430 52.037 0.069 0.000 0.620 129 A CB -0.800 18.202 19.000 0.003 0.000 0.819 129 A HN 0.734 nan 8.150 nan 0.000 0.442 130 W N -0.619 120.726 121.300 0.074 0.000 2.418 130 W HA -0.043 4.618 4.660 0.001 0.000 0.292 130 W C 2.534 179.134 176.519 0.135 0.000 1.213 130 W CA 1.377 58.796 57.345 0.123 0.000 1.283 130 W CB -0.159 29.420 29.460 0.199 0.000 1.119 130 W HN 0.437 nan 8.180 nan 0.000 0.542 131 Q N 1.274 121.263 119.800 0.315 0.000 2.084 131 Q HA -0.204 4.137 4.340 0.001 0.000 0.202 131 Q C 2.065 178.163 176.000 0.163 0.000 0.978 131 Q CA 1.989 57.923 55.803 0.219 0.000 0.844 131 Q CB -0.422 28.416 28.738 0.168 0.000 0.898 131 Q HN 0.202 nan 8.270 nan 0.000 0.426 132 K N -0.611 119.871 120.400 0.136 0.000 2.044 132 K HA -0.201 4.120 4.320 0.001 0.000 0.210 132 K C 1.932 178.662 176.600 0.217 0.000 1.049 132 K CA 1.499 57.846 56.287 0.100 0.000 0.927 132 K CB -0.340 32.174 32.500 0.023 0.000 0.713 132 K HN 0.306 nan 8.250 nan 0.000 0.443 133 L N 0.972 122.367 121.223 0.288 0.000 2.017 133 L HA -0.148 4.192 4.340 0.001 0.000 0.208 133 L C 2.216 179.213 176.870 0.213 0.000 1.073 133 L CA 1.761 56.748 54.840 0.245 0.000 0.745 133 L CB -0.596 41.381 42.059 -0.137 0.000 0.894 133 L HN 0.220 nan 8.230 nan 0.000 0.432 134 V N -2.664 117.391 119.914 0.235 0.000 2.626 134 V HA -0.181 3.940 4.120 0.001 0.000 0.252 134 V C 2.530 178.749 176.094 0.208 0.000 1.067 134 V CA 1.598 64.069 62.300 0.285 0.000 1.081 134 V CB -0.951 31.014 31.823 0.236 0.000 0.686 134 V HN 0.466 nan 8.190 nan 0.000 0.468 135 R N 0.205 120.802 120.500 0.161 0.000 2.073 135 R HA 0.030 4.371 4.340 0.001 0.000 0.229 135 R C 2.392 178.753 176.300 0.102 0.000 1.120 135 R CA 1.440 57.611 56.100 0.118 0.000 0.967 135 R CB -0.543 29.801 30.300 0.073 0.000 0.862 135 R HN 0.529 nan 8.270 nan 0.000 0.436 136 V N 0.790 120.765 119.914 0.102 0.000 2.332 136 V HA -0.227 3.893 4.120 0.001 0.000 0.248 136 V C 2.413 178.540 176.094 0.056 0.000 1.055 136 V CA 1.633 63.997 62.300 0.108 0.000 1.038 136 V CB -0.417 31.520 31.823 0.188 0.000 0.651 136 V HN 0.106 nan 8.190 nan 0.000 0.450 137 V N 0.410 120.298 119.914 -0.043 0.000 2.287 137 V HA -0.289 3.832 4.120 0.001 0.000 0.248 137 V C 2.740 178.621 176.094 -0.355 0.000 1.053 137 V CA 2.151 64.220 62.300 -0.385 0.000 1.027 137 V CB -1.224 30.300 31.823 -0.499 0.000 0.646 137 V HN 0.569 nan 8.190 nan 0.000 0.447 138 A N -0.720 122.041 122.820 -0.099 0.000 1.933 138 A HA -0.309 4.011 4.320 0.001 0.000 0.218 138 A C 2.100 179.760 177.584 0.127 0.000 1.175 138 A CA 2.334 54.388 52.037 0.027 0.000 0.628 138 A CB -0.848 18.281 19.000 0.216 0.000 0.814 138 A HN 0.732 nan 8.150 nan 0.000 0.444 139 H N -0.174 118.913 119.070 0.030 0.000 2.387 139 H HA 0.069 4.626 4.556 0.001 0.000 0.299 139 H C 2.149 177.494 175.328 0.029 0.000 1.090 139 H CA 1.720 57.803 56.048 0.058 0.000 1.332 139 H CB -0.173 29.616 29.762 0.044 0.000 1.386 139 H HN 0.402 nan 8.280 nan 0.000 0.516 140 A N 0.033 122.856 122.820 0.005 0.000 1.968 140 A HA -0.030 4.290 4.320 0.001 0.000 0.217 140 A C 2.385 179.909 177.584 -0.099 0.000 1.169 140 A CA 1.126 53.135 52.037 -0.047 0.000 0.638 140 A CB -0.587 18.414 19.000 0.002 0.000 0.812 140 A HN 0.463 nan 8.150 nan 0.000 0.446 141 L N -1.027 120.068 121.223 -0.213 0.000 2.179 141 L HA 0.007 4.348 4.340 0.001 0.000 0.208 141 L C 1.756 178.615 176.870 -0.018 0.000 1.096 141 L CA 0.683 55.354 54.840 -0.281 0.000 0.779 141 L CB -0.170 41.359 42.059 -0.884 0.000 0.922 141 L HN 0.367 nan 8.230 nan 0.000 0.443 142 A N -0.279 122.626 122.820 0.142 0.000 3.157 142 A HA 0.300 4.621 4.320 0.001 0.000 0.276 142 A C 1.202 178.829 177.584 0.072 0.000 1.524 142 A CA -0.303 51.918 52.037 0.306 0.000 1.236 142 A CB -0.265 19.008 19.000 0.455 0.000 1.173 142 A HN 0.227 nan 8.150 nan 0.000 0.595 143 R N -0.067 120.369 120.500 -0.106 0.000 2.215 143 R HA 0.163 4.504 4.340 0.001 0.000 0.190 143 R C 1.461 177.634 176.300 -0.211 0.000 0.968 143 R CA 0.053 56.069 56.100 -0.139 0.000 1.122 143 R CB -0.032 30.194 30.300 -0.125 0.000 1.151 143 R HN 0.487 nan 8.270 nan 0.000 0.582 144 K N 0.867 121.062 120.400 -0.342 0.000 2.589 144 K HA -0.146 4.175 4.320 0.001 0.000 0.195 144 K C 0.507 176.812 176.600 -0.491 0.000 1.042 144 K CA 1.143 57.205 56.287 -0.375 0.000 0.940 144 K CB 0.121 32.397 32.500 -0.373 0.000 0.776 144 K HN 0.094 nan 8.250 nan 0.000 0.487 145 Y N -1.069 119.108 120.300 -0.204 0.000 2.612 145 Y HA 0.109 4.660 4.550 0.001 0.000 0.230 145 Y C 1.673 177.333 175.900 -0.401 0.000 0.993 145 Y CA 0.246 58.046 58.100 -0.499 0.000 1.082 145 Y CB -0.564 37.434 38.460 -0.769 0.000 1.037 145 Y HN -0.009 nan 8.280 nan 0.000 0.471 146 H N 0.000 119.192 119.070 0.204 0.000 2.539 146 H HA 0.000 4.557 4.556 0.001 0.000 0.296 146 H CA 0.000 56.115 56.048 0.112 0.000 1.023 146 H CB 0.000 29.823 29.762 0.101 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496