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 2i5t_1_A DATA FIRST_RESID 14 DATA SEQUENCE EESFLYFAYG SNLLTERIHL RNPSAAFFCV ARLQDFKLDF GNSQGKTSQT DATA SEQUENCE WHGGIATIFQ SPGDEVWGVV WKXNKSNLNS LDEQEGVKSG XYVVIEVKVA DATA SEQUENCE TQEGKEITCR SYLXTNYESA PPSPQYKKII CXGAKENGLP LEYQEKLKAI DATA SEQUENCE EPNDYTGKVS EEIEDIIKK 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 14 E HA 0.000 nan 4.350 nan 0.000 0.291 14 E C 0.000 176.623 176.600 0.038 0.000 1.382 14 E CA 0.000 56.417 56.400 0.029 0.000 0.976 14 E CB 0.000 29.713 29.700 0.022 0.000 0.812 15 E N 0.843 121.067 120.200 0.040 0.000 2.478 15 E HA 0.172 4.522 4.350 0.000 0.000 0.194 15 E C 0.003 176.651 176.600 0.080 0.000 1.045 15 E CA 0.268 56.699 56.400 0.051 0.000 0.868 15 E CB 0.689 30.413 29.700 0.040 0.000 0.885 15 E HN -0.089 nan 8.360 nan 0.000 0.505 16 S N -0.313 115.432 115.700 0.075 0.000 2.638 16 S HA 0.628 5.098 4.470 0.000 0.000 0.302 16 S C -0.765 173.920 174.600 0.142 0.000 1.096 16 S CA -0.849 57.392 58.200 0.069 0.000 0.953 16 S CB 1.021 64.211 63.200 -0.016 0.000 1.107 16 S HN 0.207 nan 8.310 nan 0.000 0.503 17 F N -0.389 119.543 119.950 -0.030 0.000 2.664 17 F HA 0.793 5.320 4.527 0.000 0.000 0.317 17 F C -1.992 173.775 175.800 -0.055 0.000 1.108 17 F CA -1.366 56.608 58.000 -0.044 0.000 0.957 17 F CB 0.646 39.638 39.000 -0.014 0.000 1.365 17 F HN 0.320 nan 8.300 nan 0.000 0.475 18 L N 2.667 123.891 121.223 0.001 0.000 2.322 18 L HA 0.448 4.788 4.340 0.000 0.000 0.281 18 L C -1.513 175.494 176.870 0.229 0.000 1.014 18 L CA -1.038 53.747 54.840 -0.092 0.000 0.815 18 L CB 1.597 43.518 42.059 -0.229 0.000 1.247 18 L HN 0.734 nan 8.230 nan 0.000 0.421 19 Y N 4.016 124.359 120.300 0.072 0.000 2.328 19 Y HA 0.465 5.015 4.550 0.000 0.000 0.336 19 Y C -1.412 174.653 175.900 0.274 0.000 0.960 19 Y CA -1.670 56.577 58.100 0.244 0.000 1.134 19 Y CB 1.449 40.075 38.460 0.276 0.000 1.166 19 Y HN 0.407 nan 8.280 nan 0.000 0.464 20 F N 6.484 126.282 119.950 -0.253 0.000 2.361 20 F HA 0.789 5.316 4.527 0.000 0.000 0.364 20 F C -0.713 174.782 175.800 -0.509 0.000 1.120 20 F CA -0.804 56.993 58.000 -0.339 0.000 1.102 20 F CB 0.390 39.302 39.000 -0.146 0.000 1.183 20 F HN 0.692 nan 8.300 nan 0.000 0.476 21 A N 5.992 128.177 122.820 -1.059 0.000 2.304 21 A HA 0.512 4.832 4.320 0.000 0.000 0.323 21 A C -1.081 176.054 177.584 -0.748 0.000 1.195 21 A CA -0.456 51.084 52.037 -0.828 0.000 0.826 21 A CB 0.145 18.921 19.000 -0.374 0.000 1.184 21 A HN 0.947 nan 8.150 nan 0.000 0.496 22 Y N 0.651 120.671 120.300 -0.466 0.000 2.563 22 Y HA 0.537 5.087 4.550 0.000 0.000 0.250 22 Y C 0.756 176.573 175.900 -0.138 0.000 1.126 22 Y CA -0.278 57.616 58.100 -0.344 0.000 1.231 22 Y CB -0.386 37.895 38.460 -0.298 0.000 1.288 22 Y HN 0.643 nan 8.280 nan 0.000 0.537 23 G N 0.860 109.465 108.800 -0.325 0.000 3.310 23 G HA2 0.228 4.188 3.960 0.000 0.000 0.176 23 G HA3 0.228 4.188 3.960 0.000 0.000 0.176 23 G C 0.949 175.697 174.900 -0.254 0.000 1.307 23 G CA 0.032 44.997 45.100 -0.225 0.000 0.935 23 G HN 0.223 nan 8.290 nan 0.000 0.628 24 S N 0.196 115.708 115.700 -0.313 0.000 2.447 24 S HA -0.077 4.393 4.470 0.000 0.000 0.233 24 S C 1.476 176.033 174.600 -0.071 0.000 1.006 24 S CA 1.138 59.185 58.200 -0.255 0.000 0.957 24 S CB -0.226 62.848 63.200 -0.211 0.000 0.773 24 S HN 0.335 nan 8.310 nan 0.000 0.507 25 N N 1.516 120.184 118.700 -0.054 0.000 2.515 25 N HA 0.223 4.963 4.740 0.000 0.000 0.191 25 N C 1.149 176.760 175.510 0.168 0.000 1.182 25 N CA 0.176 53.227 53.050 0.001 0.000 0.879 25 N CB -0.453 38.054 38.487 0.033 0.000 0.984 25 N HN 0.470 nan 8.380 nan 0.000 0.453 26 L N -0.330 120.958 121.223 0.107 0.000 2.191 26 L HA -0.065 4.275 4.340 0.000 0.000 0.212 26 L C 0.654 177.678 176.870 0.256 0.000 1.103 26 L CA 0.473 55.422 54.840 0.182 0.000 0.769 26 L CB -0.127 41.969 42.059 0.062 0.000 0.908 26 L HN 0.150 nan 8.230 nan 0.000 0.438 27 L N -0.895 120.416 121.223 0.147 0.000 2.276 27 L HA 0.151 4.491 4.340 0.000 0.000 0.286 27 L C 1.215 178.128 176.870 0.073 0.000 1.061 27 L CA 0.459 55.360 54.840 0.102 0.000 0.807 27 L CB 1.282 43.368 42.059 0.046 0.000 1.177 27 L HN -0.086 nan 8.230 nan 0.000 0.429 28 T N 2.046 116.658 114.554 0.096 0.000 2.746 28 T HA -0.125 4.225 4.350 0.000 0.000 0.267 28 T C 1.303 175.830 174.700 -0.288 0.000 1.039 28 T CA 1.909 63.956 62.100 -0.089 0.000 1.142 28 T CB 0.020 68.899 68.868 0.019 0.000 0.866 28 T HN 0.660 nan 8.240 nan 0.000 0.444 29 E N 0.614 120.767 120.200 -0.079 0.000 2.150 29 E HA -0.040 4.311 4.350 0.000 0.000 0.193 29 E C 2.238 178.835 176.600 -0.006 0.000 0.985 29 E CA 0.684 57.079 56.400 -0.008 0.000 0.814 29 E CB -0.139 29.580 29.700 0.032 0.000 0.752 29 E HN 0.237 nan 8.360 nan 0.000 0.466 30 R N 0.943 121.433 120.500 -0.017 0.000 2.061 30 R HA 0.024 4.364 4.340 0.000 0.000 0.230 30 R C 2.140 178.409 176.300 -0.052 0.000 1.140 30 R CA 1.312 57.419 56.100 0.013 0.000 0.940 30 R CB -0.881 29.460 30.300 0.068 0.000 0.839 30 R HN 0.282 nan 8.270 nan 0.000 0.429 31 I N 0.285 120.743 120.570 -0.188 0.000 2.335 31 I HA -0.304 3.866 4.170 0.000 0.000 0.251 31 I C 1.383 177.411 176.117 -0.148 0.000 1.129 31 I CA 1.704 62.830 61.300 -0.291 0.000 1.402 31 I CB -0.156 37.415 38.000 -0.714 0.000 1.069 31 I HN 0.437 nan 8.210 nan 0.000 0.424 32 H N 0.041 119.004 119.070 -0.179 0.000 2.521 32 H HA -0.085 4.471 4.556 0.000 0.000 0.286 32 H C 2.214 177.499 175.328 -0.072 0.000 1.034 32 H CA 0.438 56.418 56.048 -0.113 0.000 1.278 32 H CB 0.192 29.917 29.762 -0.063 0.000 1.386 32 H HN 0.368 nan 8.280 nan 0.000 0.567 33 L N 0.182 121.437 121.223 0.054 0.000 1.989 33 L HA -0.214 4.126 4.340 0.000 0.000 0.211 33 L C 2.343 179.211 176.870 -0.004 0.000 1.071 33 L CA 1.377 56.229 54.840 0.021 0.000 0.749 33 L CB -0.159 41.907 42.059 0.012 0.000 0.890 33 L HN 0.281 nan 8.230 nan 0.000 0.431 34 R N -0.536 119.952 120.500 -0.021 0.000 2.237 34 R HA 0.141 4.481 4.340 0.000 0.000 0.195 34 R C 0.142 176.416 176.300 -0.043 0.000 0.956 34 R CA 0.323 56.401 56.100 -0.038 0.000 1.029 34 R CB 0.027 30.295 30.300 -0.053 0.000 0.972 34 R HN 0.402 nan 8.270 nan 0.000 0.493 35 N N 1.670 120.346 118.700 -0.040 0.000 2.813 35 N HA 0.151 4.891 4.740 0.000 0.000 0.282 35 N C -2.201 173.300 175.510 -0.015 0.000 1.748 35 N CA -1.102 51.922 53.050 -0.043 0.000 0.860 35 N CB 1.596 40.033 38.487 -0.083 0.000 1.204 35 N HN -0.016 nan 8.380 nan 0.000 0.490 36 P HA -0.091 nan 4.420 nan 0.000 0.225 36 P C 1.102 178.193 177.300 -0.348 0.000 1.148 36 P CA 1.048 64.003 63.100 -0.242 0.000 0.779 36 P CB 0.277 31.880 31.700 -0.163 0.000 0.780 37 S N -1.718 113.899 115.700 -0.138 0.000 2.575 37 S HA 0.368 4.838 4.470 0.000 0.000 0.215 37 S C 1.032 175.644 174.600 0.019 0.000 0.966 37 S CA -0.412 57.742 58.200 -0.076 0.000 0.911 37 S CB -0.661 62.518 63.200 -0.036 0.000 0.780 37 S HN 0.139 nan 8.310 nan 0.000 0.514 38 A N 1.389 124.254 122.820 0.076 0.000 2.477 38 A HA 0.683 5.003 4.320 0.000 0.000 0.246 38 A C 0.417 178.255 177.584 0.422 0.000 1.078 38 A CA 0.045 52.191 52.037 0.181 0.000 0.770 38 A CB -0.064 18.945 19.000 0.015 0.000 1.011 38 A HN 0.945 nan 8.150 nan 0.000 0.494 39 A N 2.368 125.456 122.820 0.447 0.000 2.318 39 A HA 0.581 4.901 4.320 0.000 0.000 0.317 39 A C -0.307 177.604 177.584 0.544 0.000 1.159 39 A CA -0.598 51.725 52.037 0.477 0.000 0.799 39 A CB 0.234 19.404 19.000 0.283 0.000 1.194 39 A HN 1.220 nan 8.150 nan 0.000 0.479 40 F N 2.933 123.091 119.950 0.347 0.000 2.623 40 F HA 0.166 4.693 4.527 0.000 0.000 0.386 40 F C 0.435 176.246 175.800 0.018 0.000 1.068 40 F CA 0.777 58.704 58.000 -0.121 0.000 1.265 40 F CB 0.230 39.120 39.000 -0.183 0.000 1.026 40 F HN 0.630 nan 8.300 nan 0.000 0.568 41 F N 5.538 124.886 119.950 -1.004 0.000 2.532 41 F HA 0.278 4.805 4.527 0.000 0.000 0.276 41 F C 0.401 175.647 175.800 -0.922 0.000 0.911 41 F CA 0.686 58.294 58.000 -0.654 0.000 1.196 41 F CB 0.407 39.179 39.000 -0.379 0.000 1.087 41 F HN 0.694 nan 8.300 nan 0.000 0.775 42 C N -0.582 118.086 119.300 -1.054 0.000 3.275 42 C HA 0.715 5.175 4.460 0.000 0.000 0.340 42 C C -0.959 173.753 174.990 -0.464 0.000 1.366 42 C CA -1.412 57.141 59.018 -0.774 0.000 1.227 42 C CB 0.645 28.174 27.740 -0.352 0.000 1.512 42 C HN 0.025 nan 8.230 nan 0.000 0.461 43 V N 1.969 121.858 119.914 -0.041 0.000 2.509 43 V HA 0.774 4.894 4.120 0.000 0.000 0.284 43 V C 0.741 176.949 176.094 0.190 0.000 1.047 43 V CA 1.042 63.422 62.300 0.135 0.000 0.952 43 V CB 1.104 33.062 31.823 0.225 0.000 0.988 43 V HN 1.571 nan 8.190 nan 0.000 0.469 44 A N 5.095 128.063 122.820 0.248 0.000 2.594 44 A HA 0.870 5.190 4.320 0.000 0.000 0.291 44 A C -0.785 176.666 177.584 -0.222 0.000 1.105 44 A CA -0.884 51.183 52.037 0.051 0.000 0.694 44 A CB 1.744 20.717 19.000 -0.045 0.000 1.291 44 A HN 0.734 nan 8.150 nan 0.000 0.410 45 R N 0.726 120.764 120.500 -0.771 0.000 2.437 45 R HA 0.594 4.934 4.340 0.000 0.000 0.310 45 R C -1.848 173.989 176.300 -0.772 0.000 0.955 45 R CA -0.652 54.695 56.100 -1.256 0.000 0.851 45 R CB 1.189 30.340 30.300 -1.915 0.000 1.161 45 R HN 0.644 nan 8.270 nan 0.000 0.446 46 L N 4.018 124.847 121.223 -0.656 0.000 2.257 46 L HA 0.337 4.677 4.340 0.000 0.000 0.290 46 L C -0.626 176.074 176.870 -0.284 0.000 1.044 46 L CA -0.212 54.309 54.840 -0.532 0.000 0.810 46 L CB 1.318 42.996 42.059 -0.634 0.000 1.193 46 L HN 0.613 nan 8.230 nan 0.000 0.425 47 Q N 3.178 122.868 119.800 -0.183 0.000 2.293 47 Q HA 0.293 4.634 4.340 0.000 0.000 0.251 47 Q C -0.282 175.760 176.000 0.071 0.000 0.930 47 Q CA 0.525 56.281 55.803 -0.079 0.000 0.893 47 Q CB 0.733 29.413 28.738 -0.096 0.000 1.215 47 Q HN 0.672 nan 8.270 nan 0.000 0.425 48 D N 1.830 122.242 120.400 0.021 0.000 2.907 48 D HA -0.208 4.432 4.640 0.000 0.000 0.226 48 D C -1.257 174.957 176.300 -0.143 0.000 1.141 48 D CA 0.850 54.822 54.000 -0.047 0.000 0.779 48 D CB -1.395 39.356 40.800 -0.082 0.000 1.095 48 D HN 0.321 nan 8.370 nan 0.000 0.430 49 F N 0.278 120.142 119.950 -0.142 0.000 2.563 49 F HA 0.467 4.994 4.527 0.000 0.000 0.316 49 F C 0.628 176.273 175.800 -0.259 0.000 1.076 49 F CA -0.804 57.077 58.000 -0.199 0.000 0.921 49 F CB 1.866 40.743 39.000 -0.206 0.000 1.209 49 F HN -0.360 nan 8.300 nan 0.000 0.462 50 K N 2.657 122.870 120.400 -0.312 0.000 2.292 50 K HA 0.572 4.892 4.320 0.000 0.000 0.257 50 K C -1.410 174.912 176.600 -0.464 0.000 0.940 50 K CA -0.911 55.121 56.287 -0.425 0.000 0.811 50 K CB 1.637 33.741 32.500 -0.660 0.000 1.120 50 K HN 0.614 nan 8.250 nan 0.000 0.428 51 L N 3.337 124.431 121.223 -0.216 0.000 2.416 51 L HA 0.270 4.610 4.340 0.000 0.000 0.272 51 L C -0.521 176.249 176.870 -0.166 0.000 1.161 51 L CA 0.881 55.598 54.840 -0.205 0.000 0.845 51 L CB 0.845 42.875 42.059 -0.047 0.000 1.119 51 L HN 0.766 nan 8.230 nan 0.000 0.464 52 D N 2.548 122.810 120.400 -0.230 0.000 2.610 52 D HA 0.529 5.169 4.640 0.000 0.000 0.271 52 D C -1.695 174.370 176.300 -0.390 0.000 1.174 52 D CA -0.249 53.740 54.000 -0.017 0.000 0.949 52 D CB 1.202 42.199 40.800 0.328 0.000 1.430 52 D HN 0.232 nan 8.370 nan 0.000 0.467 53 F N -0.350 119.702 119.950 0.171 0.000 2.578 53 F HA 0.765 5.292 4.527 0.000 0.000 0.311 53 F C 0.799 176.683 175.800 0.141 0.000 1.094 53 F CA -0.291 57.787 58.000 0.131 0.000 0.923 53 F CB 2.678 41.767 39.000 0.149 0.000 1.230 53 F HN 0.399 nan 8.300 nan 0.000 0.450 54 G N 1.136 110.062 108.800 0.210 0.000 2.559 54 G HA2 0.341 4.301 3.960 0.000 0.000 0.291 54 G HA3 0.341 4.301 3.960 0.000 0.000 0.291 54 G C -2.138 172.853 174.900 0.152 0.000 1.424 54 G CA -0.990 44.263 45.100 0.255 0.000 0.786 54 G HN 0.359 nan 8.290 nan 0.000 0.485 55 N N 1.026 119.849 118.700 0.205 0.000 2.501 55 N HA 0.396 5.136 4.740 0.000 0.000 0.245 55 N C 0.181 175.765 175.510 0.124 0.000 0.974 55 N CA -0.267 52.854 53.050 0.118 0.000 0.941 55 N CB 1.708 40.255 38.487 0.100 0.000 1.122 55 N HN 0.590 nan 8.380 nan 0.000 0.507 56 S N 2.484 118.216 115.700 0.054 0.000 2.537 56 S HA -0.054 4.416 4.470 0.000 0.000 0.286 56 S C 0.632 175.258 174.600 0.044 0.000 1.299 56 S CA 0.086 58.308 58.200 0.037 0.000 1.067 56 S CB 0.163 63.331 63.200 -0.054 0.000 0.864 56 S HN 0.491 nan 8.310 nan 0.000 0.494 57 Q N 2.646 122.478 119.800 0.053 0.000 2.435 57 Q HA -0.254 4.086 4.340 0.000 0.000 0.286 57 Q C 1.103 177.122 176.000 0.030 0.000 1.229 57 Q CA 1.204 57.027 55.803 0.033 0.000 0.884 57 Q CB -2.608 26.143 28.738 0.023 0.000 1.245 57 Q HN 1.860 nan 8.270 nan 0.000 0.488 58 G N -0.641 108.184 108.800 0.042 0.000 2.189 58 G HA2 -0.366 3.594 3.960 0.000 0.000 0.267 58 G HA3 -0.366 3.594 3.960 0.000 0.000 0.267 58 G C 0.100 175.022 174.900 0.036 0.000 0.975 58 G CA 0.957 46.079 45.100 0.037 0.000 0.644 58 G HN 0.402 nan 8.290 nan 0.000 0.537 59 K N 1.240 121.659 120.400 0.032 0.000 2.201 59 K HA 0.480 4.800 4.320 0.000 0.000 0.278 59 K C 0.091 176.703 176.600 0.021 0.000 1.027 59 K CA -0.242 56.059 56.287 0.022 0.000 0.909 59 K CB 1.092 33.600 32.500 0.014 0.000 1.062 59 K HN 0.080 nan 8.250 nan 0.000 0.465 60 T N 1.789 116.352 114.554 0.016 0.000 2.779 60 T HA -0.016 4.334 4.350 0.000 0.000 0.296 60 T C 0.370 175.047 174.700 -0.038 0.000 0.938 60 T CA -0.147 61.955 62.100 0.003 0.000 1.119 60 T CB 0.803 69.680 68.868 0.016 0.000 0.891 60 T HN 0.567 nan 8.240 nan 0.000 0.526 61 S N 3.161 118.831 115.700 -0.050 0.000 2.575 61 S HA -0.057 4.413 4.470 0.000 0.000 0.295 61 S C 1.263 175.706 174.600 -0.262 0.000 1.267 61 S CA -0.284 57.859 58.200 -0.094 0.000 1.074 61 S CB 0.332 63.520 63.200 -0.019 0.000 0.829 61 S HN 0.571 nan 8.310 nan 0.000 0.497 62 Q N 3.626 123.260 119.800 -0.278 0.000 2.403 62 Q HA 0.046 4.386 4.340 0.000 0.000 0.203 62 Q C 1.779 177.409 176.000 -0.617 0.000 0.932 62 Q CA 0.654 56.202 55.803 -0.426 0.000 0.945 62 Q CB -0.193 28.441 28.738 -0.173 0.000 1.045 62 Q HN 0.810 nan 8.270 nan 0.000 0.511 63 T N -1.170 113.068 114.554 -0.527 0.000 2.852 63 T HA -0.055 4.295 4.350 0.000 0.000 0.256 63 T C 1.039 175.242 174.700 -0.829 0.000 1.038 63 T CA 0.740 62.447 62.100 -0.655 0.000 1.141 63 T CB -0.115 68.358 68.868 -0.658 0.000 0.869 63 T HN 0.406 nan 8.240 nan 0.000 0.439 64 W N 0.157 121.212 121.300 -0.407 0.000 3.114 64 W HA 0.266 4.926 4.660 0.000 0.000 0.279 64 W C 0.314 176.645 176.519 -0.313 0.000 1.277 64 W CA -0.459 56.709 57.345 -0.294 0.000 1.630 64 W CB -0.084 29.138 29.460 -0.397 0.000 1.087 64 W HN 0.407 nan 8.180 nan 0.000 0.637 65 H N -0.457 118.511 119.070 -0.170 0.000 2.713 65 H HA -0.064 4.492 4.556 0.000 0.000 0.311 65 H C 0.478 175.691 175.328 -0.192 0.000 1.175 65 H CA 0.860 56.681 56.048 -0.378 0.000 1.143 65 H CB -1.554 27.500 29.762 -1.180 0.000 1.434 65 H HN 0.259 nan 8.280 nan 0.000 0.418 66 G N -2.099 106.693 108.800 -0.013 0.000 2.434 66 G HA2 0.502 4.462 3.960 0.000 0.000 0.297 66 G HA3 0.502 4.462 3.960 0.000 0.000 0.297 66 G C 0.033 174.937 174.900 0.007 0.000 1.360 66 G CA -0.376 44.741 45.100 0.027 0.000 0.804 66 G HN 0.545 nan 8.290 nan 0.000 0.490 67 G N -0.574 108.266 108.800 0.066 0.000 2.414 67 G HA2 0.530 4.490 3.960 0.000 0.000 0.236 67 G HA3 0.530 4.490 3.960 0.000 0.000 0.236 67 G C 0.436 175.383 174.900 0.079 0.000 1.293 67 G CA 0.462 45.639 45.100 0.128 0.000 0.869 67 G HN 1.231 nan 8.290 nan 0.000 0.556 68 I N -0.362 120.220 120.570 0.020 0.000 2.947 68 I HA 0.824 4.994 4.170 0.000 0.000 0.314 68 I C 0.530 176.778 176.117 0.219 0.000 1.028 68 I CA -1.450 59.798 61.300 -0.087 0.000 1.077 68 I CB 1.978 39.839 38.000 -0.232 0.000 1.274 68 I HN 0.558 nan 8.210 nan 0.000 0.485 69 A N 2.022 125.046 122.820 0.340 0.000 2.407 69 A HA 0.610 4.930 4.320 0.000 0.000 0.248 69 A C 0.074 177.783 177.584 0.208 0.000 1.082 69 A CA 0.069 52.123 52.037 0.030 0.000 0.785 69 A CB 0.515 19.588 19.000 0.121 0.000 1.020 69 A HN 0.892 nan 8.150 nan 0.000 0.489 70 T N 0.209 114.780 114.554 0.027 0.000 2.754 70 T HA 0.662 5.012 4.350 0.000 0.000 0.296 70 T C -1.111 173.528 174.700 -0.101 0.000 1.205 70 T CA -0.101 62.074 62.100 0.124 0.000 1.009 70 T CB 0.750 69.492 68.868 -0.211 0.000 1.368 70 T HN 1.127 nan 8.240 nan 0.000 0.509 71 I N 0.450 120.983 120.570 -0.062 0.000 2.865 71 I HA 0.911 5.081 4.170 0.000 0.000 0.302 71 I C -1.412 174.834 176.117 0.215 0.000 1.140 71 I CA -1.398 59.828 61.300 -0.123 0.000 1.021 71 I CB 2.185 39.971 38.000 -0.358 0.000 1.233 71 I HN 0.692 nan 8.210 nan 0.000 0.427 72 F N 0.680 120.742 119.950 0.187 0.000 2.626 72 F HA 0.633 5.160 4.527 0.000 0.000 0.311 72 F C -0.782 174.921 175.800 -0.162 0.000 1.088 72 F CA -1.112 56.951 58.000 0.105 0.000 0.949 72 F CB 1.148 40.200 39.000 0.088 0.000 1.322 72 F HN 0.531 nan 8.300 nan 0.000 0.461 73 Q N 1.154 120.831 119.800 -0.204 0.000 2.332 73 Q HA 0.479 4.820 4.340 0.000 0.000 0.263 73 Q C -0.631 175.299 176.000 -0.116 0.000 0.979 73 Q CA -0.061 55.393 55.803 -0.580 0.000 0.885 73 Q CB 1.204 29.629 28.738 -0.522 0.000 1.218 73 Q HN 0.710 nan 8.270 nan 0.000 0.405 74 S N 3.275 118.861 115.700 -0.190 0.000 2.325 74 S HA 0.295 4.765 4.470 0.000 0.000 0.228 74 S C -2.778 171.783 174.600 -0.065 0.000 0.942 74 S CA -1.212 56.969 58.200 -0.031 0.000 1.070 74 S CB 0.703 63.912 63.200 0.015 0.000 1.232 74 S HN 0.262 nan 8.310 nan 0.000 0.405 75 P HA 0.286 nan 4.420 nan 0.000 0.262 75 P C 1.078 178.370 177.300 -0.014 0.000 1.182 75 P CA 1.726 64.803 63.100 -0.039 0.000 0.761 75 P CB 0.495 32.178 31.700 -0.028 0.000 0.795 76 G N 2.014 110.807 108.800 -0.011 0.000 2.268 76 G HA2 -0.184 3.776 3.960 0.000 0.000 0.240 76 G HA3 -0.184 3.776 3.960 0.000 0.000 0.240 76 G C 0.118 175.029 174.900 0.019 0.000 1.010 76 G CA -0.242 44.862 45.100 0.008 0.000 0.618 76 G HN 0.509 nan 8.290 nan 0.000 0.516 77 D N 1.532 121.936 120.400 0.007 0.000 2.348 77 D HA 0.547 5.187 4.640 0.000 0.000 0.249 77 D C 0.542 176.858 176.300 0.026 0.000 1.110 77 D CA 0.535 54.548 54.000 0.021 0.000 0.967 77 D CB 1.137 41.928 40.800 -0.015 0.000 1.139 77 D HN 0.751 nan 8.370 nan 0.000 0.466 78 E N -1.394 118.846 120.200 0.066 0.000 2.383 78 E HA 0.564 4.914 4.350 0.000 0.000 0.275 78 E C -1.653 174.995 176.600 0.080 0.000 0.918 78 E CA -0.952 55.461 56.400 0.021 0.000 0.764 78 E CB 1.729 31.407 29.700 -0.036 0.000 1.252 78 E HN 0.045 nan 8.360 nan 0.000 0.449 79 V N 1.921 121.794 119.914 -0.069 0.000 2.483 79 V HA 0.332 4.452 4.120 0.000 0.000 0.297 79 V C -1.202 174.712 176.094 -0.301 0.000 1.027 79 V CA -0.660 61.610 62.300 -0.049 0.000 0.855 79 V CB 0.922 32.733 31.823 -0.021 0.000 0.995 79 V HN 0.656 nan 8.190 nan 0.000 0.424 80 W N 2.857 123.668 121.300 -0.815 0.000 2.381 80 W HA 0.758 5.418 4.660 0.000 0.000 0.329 80 W C 0.699 177.072 176.519 -0.244 0.000 1.157 80 W CA 0.312 57.320 57.345 -0.561 0.000 1.240 80 W CB 1.839 30.766 29.460 -0.888 0.000 1.199 80 W HN 0.806 nan 8.180 nan 0.000 0.579 81 G N -0.116 108.807 108.800 0.204 0.000 2.682 81 G HA2 0.566 4.526 3.960 0.000 0.000 0.303 81 G HA3 0.566 4.526 3.960 0.000 0.000 0.303 81 G C -2.126 172.732 174.900 -0.070 0.000 1.341 81 G CA -0.835 44.170 45.100 -0.158 0.000 0.784 81 G HN 0.241 nan 8.290 nan 0.000 0.497 82 V N 0.378 120.121 119.914 -0.286 0.000 2.435 82 V HA 0.490 4.610 4.120 0.000 0.000 0.290 82 V C -0.002 175.801 176.094 -0.484 0.000 1.030 82 V CA -0.640 61.452 62.300 -0.346 0.000 0.881 82 V CB 1.449 33.016 31.823 -0.426 0.000 0.983 82 V HN 0.533 nan 8.190 nan 0.000 0.445 83 V N 4.516 124.194 119.914 -0.393 0.000 2.406 83 V HA 0.335 4.455 4.120 0.000 0.000 0.272 83 V C -0.575 175.244 176.094 -0.459 0.000 1.043 83 V CA -0.445 61.700 62.300 -0.257 0.000 0.915 83 V CB 0.784 32.590 31.823 -0.029 0.000 0.988 83 V HN 0.868 nan 8.190 nan 0.000 0.466 84 W N 3.997 125.235 121.300 -0.103 0.000 2.551 84 W HA 0.634 5.294 4.660 0.000 0.000 0.330 84 W C 0.301 176.746 176.519 -0.124 0.000 1.063 84 W CA -0.595 56.729 57.345 -0.036 0.000 1.222 84 W CB 1.396 30.905 29.460 0.081 0.000 1.349 84 W HN 0.390 nan 8.180 nan 0.000 0.536 88 K N 0.136 120.732 120.400 0.327 0.000 2.281 88 K HA -0.128 4.192 4.320 0.000 0.000 0.203 88 K C 1.750 178.433 176.600 0.139 0.000 1.046 88 K CA 1.844 58.304 56.287 0.289 0.000 0.938 88 K CB 0.004 32.591 32.500 0.145 0.000 0.737 88 K HN 0.631 nan 8.250 nan 0.000 0.458 89 S N 0.696 116.465 115.700 0.115 0.000 2.419 89 S HA -0.163 4.307 4.470 0.000 0.000 0.235 89 S C 1.168 175.810 174.600 0.070 0.000 1.019 89 S CA 1.479 59.719 58.200 0.067 0.000 0.982 89 S CB -0.336 62.895 63.200 0.050 0.000 0.789 89 S HN 0.354 nan 8.310 nan 0.000 0.490 90 N N 0.585 119.364 118.700 0.132 0.000 2.322 90 N HA 0.306 5.046 4.740 0.000 0.000 0.194 90 N C 1.012 176.595 175.510 0.122 0.000 1.126 90 N CA -0.073 53.045 53.050 0.114 0.000 0.845 90 N CB 0.087 38.638 38.487 0.107 0.000 0.976 90 N HN 0.124 nan 8.380 nan 0.000 0.475 91 L N 1.221 122.482 121.223 0.064 0.000 2.012 91 L HA -0.146 4.194 4.340 0.000 0.000 0.210 91 L C 1.666 178.489 176.870 -0.078 0.000 1.073 91 L CA 1.704 56.459 54.840 -0.142 0.000 0.748 91 L CB -0.594 41.282 42.059 -0.306 0.000 0.891 91 L HN 0.261 nan 8.230 nan 0.000 0.431 92 N N -1.276 117.395 118.700 -0.048 0.000 2.120 92 N HA -0.173 4.567 4.740 0.000 0.000 0.188 92 N C 2.075 177.567 175.510 -0.031 0.000 1.024 92 N CA 1.438 54.468 53.050 -0.033 0.000 0.852 92 N CB -0.439 38.033 38.487 -0.025 0.000 1.003 92 N HN 0.358 nan 8.380 nan 0.000 0.424 93 S N 0.732 116.417 115.700 -0.025 0.000 2.370 93 S HA -0.084 4.386 4.470 0.000 0.000 0.226 93 S C 1.871 176.428 174.600 -0.072 0.000 1.033 93 S CA 0.717 58.894 58.200 -0.039 0.000 1.011 93 S CB -0.276 62.908 63.200 -0.027 0.000 0.852 93 S HN 0.233 nan 8.310 nan 0.000 0.457 94 L N 1.789 122.973 121.223 -0.066 0.000 2.093 94 L HA -0.002 4.338 4.340 0.000 0.000 0.208 94 L C 1.687 178.435 176.870 -0.205 0.000 1.085 94 L CA 2.055 56.808 54.840 -0.144 0.000 0.755 94 L CB -0.836 41.169 42.059 -0.090 0.000 0.904 94 L HN 0.172 nan 8.230 nan 0.000 0.435 95 D N -0.416 119.943 120.400 -0.069 0.000 2.149 95 D HA -0.210 4.430 4.640 0.000 0.000 0.198 95 D C 2.082 178.325 176.300 -0.095 0.000 0.990 95 D CA 1.118 55.097 54.000 -0.035 0.000 0.839 95 D CB -0.097 40.733 40.800 0.050 0.000 0.948 95 D HN 0.441 nan 8.370 nan 0.000 0.460 96 E N 0.840 120.991 120.200 -0.081 0.000 2.072 96 E HA -0.178 4.173 4.350 0.000 0.000 0.191 96 E C 1.803 178.342 176.600 -0.102 0.000 0.985 96 E CA 0.866 57.224 56.400 -0.069 0.000 0.801 96 E CB 0.054 29.725 29.700 -0.049 0.000 0.750 96 E HN 0.418 nan 8.360 nan 0.000 0.452 97 Q N 0.014 119.724 119.800 -0.151 0.000 2.170 97 Q HA -0.126 4.214 4.340 0.000 0.000 0.203 97 Q C 1.478 177.348 176.000 -0.217 0.000 0.976 97 Q CA 1.121 56.822 55.803 -0.170 0.000 0.858 97 Q CB 0.019 28.639 28.738 -0.196 0.000 0.907 97 Q HN 0.226 nan 8.270 nan 0.000 0.433 98 E N -0.304 119.681 120.200 -0.358 0.000 2.445 98 E HA 0.065 4.415 4.350 0.000 0.000 0.189 98 E C 0.632 177.187 176.600 -0.076 0.000 1.069 98 E CA 0.463 56.599 56.400 -0.439 0.000 0.871 98 E CB 0.402 29.477 29.700 -1.041 0.000 0.991 98 E HN 0.465 nan 8.360 nan 0.000 0.481 99 G N 1.839 110.621 108.800 -0.030 0.000 2.341 99 G HA2 -0.324 3.636 3.960 0.000 0.000 0.292 99 G HA3 -0.324 3.636 3.960 0.000 0.000 0.292 99 G C 1.158 176.112 174.900 0.089 0.000 1.021 99 G CA 0.549 45.678 45.100 0.048 0.000 0.905 99 G HN 0.275 nan 8.290 nan 0.000 0.508 100 V N -0.054 119.906 119.914 0.077 0.000 2.287 100 V HA -0.239 3.881 4.120 0.000 0.000 0.248 100 V C 2.886 179.031 176.094 0.085 0.000 1.053 100 V CA 2.808 65.183 62.300 0.125 0.000 1.027 100 V CB -0.429 31.483 31.823 0.149 0.000 0.646 100 V HN 0.631 nan 8.190 nan 0.000 0.447 101 K N 0.776 121.208 120.400 0.053 0.000 2.147 101 K HA -0.129 4.192 4.320 0.000 0.000 0.205 101 K C 2.062 178.684 176.600 0.036 0.000 1.049 101 K CA 1.725 58.035 56.287 0.038 0.000 0.936 101 K CB -0.291 32.222 32.500 0.022 0.000 0.722 101 K HN 0.652 nan 8.250 nan 0.000 0.446 102 S N -0.046 115.677 115.700 0.039 0.000 2.603 102 S HA 0.191 4.661 4.470 0.000 0.000 0.220 102 S C 0.877 175.501 174.600 0.041 0.000 0.967 102 S CA -0.070 58.150 58.200 0.034 0.000 0.920 102 S CB 0.020 63.238 63.200 0.029 0.000 0.773 102 S HN 0.471 nan 8.310 nan 0.000 0.529 106 V N 2.559 122.686 119.914 0.356 0.000 2.547 106 V HA 0.620 4.740 4.120 0.000 0.000 0.299 106 V C -0.690 175.574 176.094 0.284 0.000 1.040 106 V CA -0.732 61.726 62.300 0.263 0.000 0.913 106 V CB 1.620 33.543 31.823 0.167 0.000 0.992 106 V HN 0.588 nan 8.190 nan 0.000 0.449 107 V N 7.935 127.951 119.914 0.170 0.000 2.599 107 V HA 0.149 4.269 4.120 0.000 0.000 0.300 107 V C 0.393 176.445 176.094 -0.070 0.000 1.034 107 V CA 0.668 62.920 62.300 -0.079 0.000 1.115 107 V CB 0.250 32.023 31.823 -0.084 0.000 0.934 107 V HN 0.747 nan 8.190 nan 0.000 0.485 108 I N 1.386 121.871 120.570 -0.142 0.000 3.108 108 I HA 0.780 4.950 4.170 0.000 0.000 0.312 108 I C -0.462 175.606 176.117 -0.083 0.000 1.095 108 I CA -0.970 60.302 61.300 -0.047 0.000 1.000 108 I CB 2.360 40.378 38.000 0.030 0.000 1.229 108 I HN 0.584 nan 8.210 nan 0.000 0.454 109 E N 2.627 122.800 120.200 -0.045 0.000 2.187 109 E HA 0.645 4.995 4.350 0.000 0.000 0.268 109 E C -1.457 175.106 176.600 -0.062 0.000 0.896 109 E CA -0.789 55.580 56.400 -0.052 0.000 0.766 109 E CB 2.335 32.011 29.700 -0.040 0.000 1.142 109 E HN 0.659 nan 8.360 nan 0.000 0.408 110 V N 0.604 120.452 119.914 -0.110 0.000 3.040 110 V HA 0.634 4.754 4.120 0.000 0.000 0.312 110 V C -1.067 174.902 176.094 -0.207 0.000 1.115 110 V CA -1.091 61.097 62.300 -0.187 0.000 0.998 110 V CB 1.936 33.538 31.823 -0.367 0.000 1.042 110 V HN 0.598 nan 8.190 nan 0.000 0.433 111 K N 2.013 122.283 120.400 -0.216 0.000 2.394 111 K HA 0.737 5.057 4.320 0.000 0.000 0.260 111 K C -0.733 175.691 176.600 -0.294 0.000 0.967 111 K CA -0.589 55.578 56.287 -0.200 0.000 0.855 111 K CB 2.010 34.437 32.500 -0.122 0.000 1.101 111 K HN 0.908 nan 8.250 nan 0.000 0.433 112 V N -0.820 118.882 119.914 -0.354 0.000 2.994 112 V HA 0.918 5.038 4.120 0.000 0.000 0.318 112 V C -0.553 175.367 176.094 -0.290 0.000 1.085 112 V CA -1.049 60.981 62.300 -0.450 0.000 0.998 112 V CB 1.727 33.121 31.823 -0.714 0.000 1.063 112 V HN 0.727 nan 8.190 nan 0.000 0.447 113 A N 1.750 124.386 122.820 -0.306 0.000 2.343 113 A HA 0.806 5.127 4.320 0.000 0.000 0.316 113 A C 0.268 177.751 177.584 -0.168 0.000 1.104 113 A CA -0.007 51.910 52.037 -0.201 0.000 0.768 113 A CB 1.110 19.997 19.000 -0.188 0.000 1.213 113 A HN 1.603 nan 8.150 nan 0.000 0.456 114 T N 0.242 114.755 114.554 -0.068 0.000 2.701 114 T HA 0.153 4.503 4.350 0.000 0.000 0.303 114 T C 0.892 175.634 174.700 0.070 0.000 1.030 114 T CA 0.378 62.486 62.100 0.012 0.000 1.010 114 T CB 0.263 69.131 68.868 0.001 0.000 1.007 114 T HN 0.627 nan 8.240 nan 0.000 0.532 115 Q N -0.289 119.602 119.800 0.151 0.000 2.364 115 Q HA -0.049 4.291 4.340 0.000 0.000 0.207 115 Q C 1.672 177.723 176.000 0.084 0.000 0.970 115 Q CA 1.139 57.046 55.803 0.173 0.000 0.888 115 Q CB -0.045 28.786 28.738 0.154 0.000 0.951 115 Q HN 0.707 nan 8.270 nan 0.000 0.469 116 E N -0.871 119.356 120.200 0.044 0.000 2.489 116 E HA 0.094 4.445 4.350 0.000 0.000 0.193 116 E C 0.695 177.301 176.600 0.010 0.000 1.057 116 E CA 0.526 56.938 56.400 0.020 0.000 0.866 116 E CB 0.494 30.196 29.700 0.004 0.000 0.916 116 E HN 0.393 nan 8.360 nan 0.000 0.500 117 G N 1.389 110.194 108.800 0.007 0.000 2.137 117 G HA2 -0.358 3.602 3.960 0.000 0.000 0.237 117 G HA3 -0.358 3.602 3.960 0.000 0.000 0.237 117 G C 0.144 175.030 174.900 -0.024 0.000 1.002 117 G CA 0.297 45.389 45.100 -0.013 0.000 0.702 117 G HN 0.236 nan 8.290 nan 0.000 0.515 118 K N 0.584 120.970 120.400 -0.023 0.000 2.234 118 K HA 0.452 4.772 4.320 0.000 0.000 0.282 118 K C 0.275 176.852 176.600 -0.039 0.000 1.039 118 K CA -0.500 55.773 56.287 -0.024 0.000 0.928 118 K CB 0.566 33.058 32.500 -0.014 0.000 1.039 118 K HN 0.334 nan 8.250 nan 0.000 0.470 119 E N 4.289 124.464 120.200 -0.041 0.000 2.283 119 E HA 0.272 4.622 4.350 0.000 0.000 0.278 119 E C -1.066 175.507 176.600 -0.045 0.000 1.027 119 E CA -0.476 55.887 56.400 -0.062 0.000 0.843 119 E CB 0.733 30.395 29.700 -0.062 0.000 1.062 119 E HN 0.462 nan 8.360 nan 0.000 0.401 120 I N 3.205 123.734 120.570 -0.069 0.000 2.533 120 I HA 0.199 4.369 4.170 0.000 0.000 0.290 120 I C -0.570 175.492 176.117 -0.092 0.000 1.056 120 I CA -0.709 60.562 61.300 -0.049 0.000 1.057 120 I CB 2.410 40.404 38.000 -0.010 0.000 1.240 120 I HN 0.442 nan 8.210 nan 0.000 0.423 121 T N 4.484 118.996 114.554 -0.071 0.000 2.780 121 T HA 0.419 4.769 4.350 0.000 0.000 0.294 121 T C -0.472 174.194 174.700 -0.057 0.000 0.949 121 T CA -0.237 61.820 62.100 -0.072 0.000 1.074 121 T CB 0.371 69.210 68.868 -0.048 0.000 0.910 121 T HN 0.518 nan 8.240 nan 0.000 0.501 122 C N 2.606 121.873 119.300 -0.056 0.000 2.889 122 C HA 0.619 5.079 4.460 0.000 0.000 0.307 122 C C 0.411 175.429 174.990 0.046 0.000 1.251 122 C CA -1.221 57.809 59.018 0.019 0.000 1.593 122 C CB 1.832 29.593 27.740 0.035 0.000 2.104 122 C HN 0.917 nan 8.230 nan 0.000 0.476 123 R N 1.361 121.946 120.500 0.140 0.000 2.390 123 R HA 0.580 4.920 4.340 0.000 0.000 0.291 123 R C -0.018 176.370 176.300 0.147 0.000 1.070 123 R CA 0.446 56.590 56.100 0.074 0.000 1.014 123 R CB 0.853 31.201 30.300 0.081 0.000 1.007 123 R HN 0.900 nan 8.270 nan 0.000 0.466 124 S N 2.079 117.748 115.700 -0.052 0.000 2.880 124 S HA 0.603 5.073 4.470 0.000 0.000 0.308 124 S C -1.975 172.413 174.600 -0.353 0.000 1.195 124 S CA -0.604 57.637 58.200 0.068 0.000 0.866 124 S CB 0.828 64.208 63.200 0.300 0.000 1.254 124 S HN 0.491 nan 8.310 nan 0.000 0.571 125 Y N 0.539 121.018 120.300 0.297 0.000 2.513 125 Y HA 0.651 5.201 4.550 0.000 0.000 0.340 125 Y C -0.533 175.647 175.900 0.467 0.000 1.055 125 Y CA -0.950 57.317 58.100 0.278 0.000 1.020 125 Y CB 1.648 40.139 38.460 0.053 0.000 1.301 125 Y HN 0.696 nan 8.280 nan 0.000 0.453 129 N N 1.129 119.923 118.700 0.157 0.000 2.621 129 N HA 0.504 5.244 4.740 0.000 0.000 0.271 129 N C -1.462 174.138 175.510 0.150 0.000 1.181 129 N CA -0.484 52.617 53.050 0.085 0.000 0.805 129 N CB 1.280 39.794 38.487 0.043 0.000 1.351 129 N HN 0.670 nan 8.380 nan 0.000 0.539 130 Y N -0.493 119.791 120.300 -0.028 0.000 2.656 130 Y HA 0.618 5.168 4.550 0.000 0.000 0.334 130 Y C -1.323 174.573 175.900 -0.007 0.000 1.179 130 Y CA -1.029 57.057 58.100 -0.022 0.000 1.050 130 Y CB 0.985 39.426 38.460 -0.031 0.000 1.308 130 Y HN 0.098 nan 8.280 nan 0.000 0.456 131 E N 1.389 121.638 120.200 0.082 0.000 2.145 131 E HA 0.418 4.769 4.350 0.000 0.000 0.270 131 E C -0.935 175.780 176.600 0.191 0.000 0.906 131 E CA -1.036 55.364 56.400 0.000 0.000 0.761 131 E CB 1.754 31.471 29.700 0.028 0.000 1.116 131 E HN 0.636 nan 8.360 nan 0.000 0.408 132 S N 1.925 117.706 115.700 0.135 0.000 2.642 132 S HA 0.199 4.669 4.470 0.000 0.000 0.308 132 S C -0.299 174.427 174.600 0.210 0.000 1.255 132 S CA 0.169 58.530 58.200 0.267 0.000 1.057 132 S CB 0.242 63.546 63.200 0.173 0.000 0.785 132 S HN 0.580 nan 8.310 nan 0.000 0.500 133 A N 5.104 128.071 122.820 0.245 0.000 2.547 133 A HA 0.653 4.973 4.320 0.000 0.000 0.298 133 A C -3.108 174.589 177.584 0.188 0.000 1.062 133 A CA -1.491 50.653 52.037 0.178 0.000 0.748 133 A CB 1.068 20.155 19.000 0.145 0.000 1.288 133 A HN 0.487 nan 8.150 nan 0.000 0.396 134 P HA 0.334 nan 4.420 nan 0.000 0.270 134 P C -2.655 174.653 177.300 0.015 0.000 1.223 134 P CA -0.904 62.227 63.100 0.052 0.000 0.785 134 P CB -0.162 31.553 31.700 0.025 0.000 0.923 135 P HA 0.046 nan 4.420 nan 0.000 0.276 135 P C -0.122 177.194 177.300 0.026 0.000 1.244 135 P CA -0.148 62.914 63.100 -0.063 0.000 0.801 135 P CB 0.364 31.909 31.700 -0.258 0.000 1.006 136 S N 0.908 116.681 115.700 0.122 0.000 2.579 136 S HA 0.158 4.628 4.470 0.000 0.000 0.275 136 S C -1.716 172.991 174.600 0.178 0.000 1.345 136 S CA -0.760 57.555 58.200 0.192 0.000 1.031 136 S CB -0.427 62.935 63.200 0.271 0.000 0.892 136 S HN 0.269 nan 8.310 nan 0.000 0.529 137 P HA -0.143 nan 4.420 nan 0.000 0.216 137 P C 1.296 178.696 177.300 0.166 0.000 1.150 137 P CA 1.357 64.534 63.100 0.129 0.000 0.843 137 P CB -0.002 31.770 31.700 0.120 0.000 0.787 138 Q N -2.245 117.716 119.800 0.268 0.000 2.079 138 Q HA -0.184 4.156 4.340 0.000 0.000 0.200 138 Q C 2.105 178.317 176.000 0.354 0.000 0.974 138 Q CA 1.352 57.346 55.803 0.319 0.000 0.840 138 Q CB -1.295 27.681 28.738 0.397 0.000 0.898 138 Q HN 0.287 nan 8.270 nan 0.000 0.430 139 Y N 1.566 121.981 120.300 0.191 0.000 2.145 139 Y HA -0.241 4.309 4.550 0.000 0.000 0.286 139 Y C 2.190 178.001 175.900 -0.149 0.000 1.145 139 Y CA 1.771 59.761 58.100 -0.183 0.000 1.148 139 Y CB -0.149 38.127 38.460 -0.307 0.000 0.981 139 Y HN 0.020 nan 8.280 nan 0.000 0.507 140 K N 0.415 120.795 120.400 -0.033 0.000 2.074 140 K HA -0.232 4.088 4.320 0.000 0.000 0.209 140 K C 2.049 178.593 176.600 -0.093 0.000 1.048 140 K CA 2.004 58.212 56.287 -0.133 0.000 0.926 140 K CB -0.145 32.292 32.500 -0.105 0.000 0.713 140 K HN 0.283 nan 8.250 nan 0.000 0.444 141 K N 0.228 120.621 120.400 -0.011 0.000 2.057 141 K HA -0.109 4.211 4.320 0.000 0.000 0.207 141 K C 2.099 178.694 176.600 -0.008 0.000 1.049 141 K CA 1.139 57.430 56.287 0.008 0.000 0.931 141 K CB -0.095 32.438 32.500 0.054 0.000 0.714 141 K HN 0.180 nan 8.250 nan 0.000 0.440 142 I N 1.528 122.091 120.570 -0.011 0.000 2.226 142 I HA -0.236 3.934 4.170 0.000 0.000 0.245 142 I C 2.319 178.382 176.117 -0.090 0.000 1.100 142 I CA 1.346 62.636 61.300 -0.016 0.000 1.374 142 I CB -0.799 37.225 38.000 0.040 0.000 1.057 142 I HN 0.157 nan 8.210 nan 0.000 0.413 143 I N 0.258 120.706 120.570 -0.204 0.000 2.127 143 I HA -0.296 3.874 4.170 0.000 0.000 0.241 143 I C 1.756 177.836 176.117 -0.062 0.000 1.075 143 I CA 0.720 61.915 61.300 -0.174 0.000 1.334 143 I CB -0.280 37.570 38.000 -0.249 0.000 1.040 143 I HN 0.216 nan 8.210 nan 0.000 0.405 147 A N 1.075 123.917 122.820 0.037 0.000 1.908 147 A HA 0.006 4.326 4.320 0.000 0.000 0.218 147 A C 2.055 179.648 177.584 0.014 0.000 1.181 147 A CA 2.522 54.590 52.037 0.053 0.000 0.627 147 A CB -0.457 18.594 19.000 0.085 0.000 0.818 147 A HN 0.390 nan 8.150 nan 0.000 0.445 148 K N -0.500 119.898 120.400 -0.002 0.000 2.002 148 K HA -0.200 4.120 4.320 0.000 0.000 0.209 148 K C 2.146 178.724 176.600 -0.038 0.000 1.048 148 K CA 1.606 57.879 56.287 -0.022 0.000 0.930 148 K CB -0.244 32.244 32.500 -0.020 0.000 0.714 148 K HN 0.603 nan 8.250 nan 0.000 0.438 149 E N 0.177 120.358 120.200 -0.031 0.000 2.086 149 E HA -0.228 4.122 4.350 0.000 0.000 0.200 149 E C 1.012 177.550 176.600 -0.103 0.000 1.012 149 E CA 1.448 57.818 56.400 -0.051 0.000 0.812 149 E CB 0.068 29.755 29.700 -0.022 0.000 0.743 149 E HN 0.292 nan 8.360 nan 0.000 0.453 150 N N -0.866 117.779 118.700 -0.091 0.000 2.230 150 N HA 0.073 4.813 4.740 0.000 0.000 0.202 150 N C 0.097 175.534 175.510 -0.122 0.000 1.119 150 N CA 0.841 53.787 53.050 -0.173 0.000 0.851 150 N CB 1.255 39.682 38.487 -0.100 0.000 0.990 150 N HN 0.287 nan 8.380 nan 0.000 0.497 151 G N 1.325 110.072 108.800 -0.088 0.000 2.272 151 G HA2 -0.264 3.696 3.960 0.000 0.000 0.280 151 G HA3 -0.264 3.696 3.960 0.000 0.000 0.280 151 G C -0.142 174.712 174.900 -0.076 0.000 1.067 151 G CA -0.202 44.849 45.100 -0.082 0.000 0.902 151 G HN 0.155 nan 8.290 nan 0.000 0.500 152 L N 0.340 121.528 121.223 -0.059 0.000 2.473 152 L HA 0.404 4.744 4.340 0.000 0.000 0.268 152 L C -1.244 175.481 176.870 -0.241 0.000 1.215 152 L CA -1.299 53.470 54.840 -0.117 0.000 0.823 152 L CB 0.020 42.087 42.059 0.014 0.000 1.099 152 L HN 0.023 nan 8.230 nan 0.000 0.483 153 P HA 0.003 nan 4.420 nan 0.000 0.267 153 P C 0.896 178.058 177.300 -0.230 0.000 1.201 153 P CA 0.037 62.861 63.100 -0.459 0.000 0.775 153 P CB 0.430 31.644 31.700 -0.810 0.000 0.854 154 L N 1.416 122.545 121.223 -0.156 0.000 2.046 154 L HA -0.201 4.139 4.340 0.000 0.000 0.208 154 L C 2.286 179.118 176.870 -0.063 0.000 1.077 154 L CA 1.722 56.509 54.840 -0.088 0.000 0.747 154 L CB -0.583 41.434 42.059 -0.070 0.000 0.896 154 L HN 0.552 nan 8.230 nan 0.000 0.432 155 E N -0.400 119.762 120.200 -0.062 0.000 2.110 155 E HA -0.284 4.066 4.350 0.000 0.000 0.193 155 E C 2.175 178.783 176.600 0.012 0.000 0.988 155 E CA 1.280 57.668 56.400 -0.019 0.000 0.804 155 E CB -0.111 29.591 29.700 0.003 0.000 0.745 155 E HN 0.457 nan 8.360 nan 0.000 0.458 156 Y N 1.319 121.542 120.300 -0.128 0.000 2.263 156 Y HA -0.123 4.427 4.550 0.000 0.000 0.292 156 Y C 2.175 178.056 175.900 -0.032 0.000 1.130 156 Y CA 1.739 59.802 58.100 -0.062 0.000 1.179 156 Y CB 0.049 38.425 38.460 -0.140 0.000 0.998 156 Y HN 0.066 nan 8.280 nan 0.000 0.532 157 Q N -0.232 119.565 119.800 -0.006 0.000 2.124 157 Q HA -0.198 4.142 4.340 0.000 0.000 0.202 157 Q C 1.966 177.910 176.000 -0.093 0.000 0.977 157 Q CA 1.458 57.232 55.803 -0.050 0.000 0.850 157 Q CB -0.088 28.635 28.738 -0.024 0.000 0.901 157 Q HN 0.462 nan 8.270 nan 0.000 0.429 158 E N 1.062 121.216 120.200 -0.078 0.000 2.110 158 E HA -0.145 4.205 4.350 0.000 0.000 0.193 158 E C 1.793 178.337 176.600 -0.094 0.000 0.988 158 E CA 1.001 57.360 56.400 -0.068 0.000 0.804 158 E CB -0.013 29.661 29.700 -0.043 0.000 0.745 158 E HN 0.339 nan 8.360 nan 0.000 0.458 159 K N 0.453 120.764 120.400 -0.148 0.000 2.026 159 K HA -0.083 4.237 4.320 0.000 0.000 0.208 159 K C 2.412 178.891 176.600 -0.202 0.000 1.048 159 K CA 0.917 57.094 56.287 -0.184 0.000 0.929 159 K CB -0.249 32.094 32.500 -0.261 0.000 0.713 159 K HN 0.103 nan 8.250 nan 0.000 0.439 160 L N 1.135 122.193 121.223 -0.276 0.000 2.046 160 L HA -0.193 4.147 4.340 0.000 0.000 0.208 160 L C 2.194 179.008 176.870 -0.094 0.000 1.077 160 L CA 1.407 56.148 54.840 -0.165 0.000 0.747 160 L CB -0.358 41.616 42.059 -0.141 0.000 0.896 160 L HN 0.114 nan 8.230 nan 0.000 0.432 161 K N 0.143 120.492 120.400 -0.085 0.000 2.283 161 K HA -0.063 4.257 4.320 0.000 0.000 0.202 161 K C 1.913 178.484 176.600 -0.050 0.000 1.048 161 K CA 1.057 57.309 56.287 -0.058 0.000 0.948 161 K CB -0.157 32.314 32.500 -0.047 0.000 0.742 161 K HN 0.276 nan 8.250 nan 0.000 0.458 162 A N 1.014 123.802 122.820 -0.052 0.000 2.238 162 A HA 0.101 4.421 4.320 0.000 0.000 0.208 162 A C 0.725 178.291 177.584 -0.030 0.000 1.177 162 A CA -0.060 51.956 52.037 -0.035 0.000 0.804 162 A CB -0.301 18.682 19.000 -0.029 0.000 0.823 162 A HN 0.110 nan 8.150 nan 0.000 0.482 163 I N 1.170 121.712 120.570 -0.046 0.000 2.648 163 I HA 0.011 4.181 4.170 0.000 0.000 0.284 163 I C 0.053 176.132 176.117 -0.063 0.000 1.153 163 I CA 0.122 61.389 61.300 -0.055 0.000 1.426 163 I CB 0.680 38.609 38.000 -0.119 0.000 1.381 163 I HN 0.278 nan 8.210 nan 0.000 0.571 164 E N 8.048 128.223 120.200 -0.042 0.000 2.152 164 E HA 0.245 4.595 4.350 0.000 0.000 0.285 164 E C -2.146 174.423 176.600 -0.052 0.000 1.043 164 E CA -1.637 54.745 56.400 -0.030 0.000 0.839 164 E CB 0.723 30.422 29.700 -0.001 0.000 1.069 164 E HN 0.349 nan 8.360 nan 0.000 0.399 165 P HA 0.057 nan 4.420 nan 0.000 0.279 165 P C -0.762 176.546 177.300 0.013 0.000 1.276 165 P CA -0.615 62.463 63.100 -0.037 0.000 0.801 165 P CB 0.714 32.407 31.700 -0.011 0.000 1.127 166 N N 0.045 118.772 118.700 0.044 0.000 2.374 166 N HA 0.017 4.757 4.740 0.000 0.000 0.284 166 N C 0.254 175.821 175.510 0.095 0.000 1.280 166 N CA -0.149 52.946 53.050 0.076 0.000 0.963 166 N CB -0.579 37.968 38.487 0.100 0.000 1.141 166 N HN 0.365 nan 8.380 nan 0.000 0.565 167 D N -2.779 117.685 120.400 0.107 0.000 2.463 167 D HA -0.007 4.633 4.640 0.000 0.000 0.224 167 D C -0.536 175.824 176.300 0.101 0.000 1.174 167 D CA -0.528 53.521 54.000 0.083 0.000 0.829 167 D CB -1.127 39.701 40.800 0.048 0.000 0.993 167 D HN 0.523 nan 8.370 nan 0.000 0.497 168 Y N 2.105 122.429 120.300 0.040 0.000 2.544 168 Y HA 0.249 4.799 4.550 0.000 0.000 0.330 168 Y C 1.146 177.060 175.900 0.022 0.000 1.136 168 Y CA 0.612 58.731 58.100 0.032 0.000 1.417 168 Y CB 1.016 39.517 38.460 0.068 0.000 1.229 168 Y HN 0.023 nan 8.280 nan 0.000 0.532 169 T N 1.650 115.850 114.554 -0.589 0.000 3.170 169 T HA 0.389 4.739 4.350 0.000 0.000 0.288 169 T C 0.758 175.100 174.700 -0.596 0.000 0.992 169 T CA 0.051 61.903 62.100 -0.413 0.000 0.909 169 T CB -0.334 68.413 68.868 -0.203 0.000 1.133 169 T HN 0.739 nan 8.240 nan 0.000 0.530 170 G N 1.004 109.015 108.800 -1.314 0.000 2.489 170 G HA2 0.403 4.363 3.960 0.000 0.000 0.271 170 G HA3 0.403 4.363 3.960 0.000 0.000 0.271 170 G C -0.579 174.139 174.900 -0.303 0.000 1.427 170 G CA -0.931 43.694 45.100 -0.792 0.000 1.057 170 G HN 0.408 nan 8.290 nan 0.000 0.532 171 K N -0.168 120.201 120.400 -0.052 0.000 2.339 171 K HA 0.334 4.654 4.320 0.000 0.000 0.286 171 K C 0.404 177.121 176.600 0.194 0.000 1.050 171 K CA -0.304 56.021 56.287 0.064 0.000 0.956 171 K CB 0.712 33.230 32.500 0.030 0.000 0.990 171 K HN 0.334 nan 8.250 nan 0.000 0.475 172 V N 0.455 120.483 119.914 0.191 0.000 3.302 172 V HA 0.413 4.533 4.120 0.000 0.000 0.316 172 V C 0.206 176.325 176.094 0.042 0.000 1.111 172 V CA -1.023 61.366 62.300 0.148 0.000 1.029 172 V CB 1.291 33.188 31.823 0.124 0.000 1.170 172 V HN 0.862 nan 8.190 nan 0.000 0.452 173 S N -0.442 115.231 115.700 -0.046 0.000 2.558 173 S HA 0.032 4.502 4.470 0.000 0.000 0.291 173 S C 0.853 175.438 174.600 -0.026 0.000 1.306 173 S CA 0.669 58.833 58.200 -0.060 0.000 1.056 173 S CB -0.000 63.122 63.200 -0.130 0.000 0.836 173 S HN 0.855 nan 8.310 nan 0.000 0.504 174 E N 2.041 122.231 120.200 -0.016 0.000 2.086 174 E HA -0.287 4.063 4.350 0.000 0.000 0.205 174 E C 2.170 178.769 176.600 -0.003 0.000 1.027 174 E CA 2.101 58.499 56.400 -0.004 0.000 0.830 174 E CB -0.232 29.464 29.700 -0.006 0.000 0.751 174 E HN 1.015 nan 8.360 nan 0.000 0.456 175 E N 0.548 120.740 120.200 -0.014 0.000 2.153 175 E HA -0.182 4.168 4.350 0.000 0.000 0.194 175 E C 2.175 178.780 176.600 0.009 0.000 0.988 175 E CA 0.989 57.386 56.400 -0.004 0.000 0.811 175 E CB -0.372 29.321 29.700 -0.012 0.000 0.746 175 E HN 0.328 nan 8.360 nan 0.000 0.466 176 I N 1.475 122.040 120.570 -0.008 0.000 2.202 176 I HA -0.200 3.970 4.170 0.000 0.000 0.242 176 I C 2.532 178.688 176.117 0.066 0.000 1.091 176 I CA 1.074 62.393 61.300 0.031 0.000 1.368 176 I CB -0.233 37.747 38.000 -0.033 0.000 1.058 176 I HN 0.014 nan 8.210 nan 0.000 0.410 177 E N 0.935 121.164 120.200 0.047 0.000 2.118 177 E HA -0.223 4.127 4.350 0.000 0.000 0.195 177 E C 1.732 178.360 176.600 0.047 0.000 0.992 177 E CA 1.315 57.748 56.400 0.055 0.000 0.804 177 E CB -0.361 29.364 29.700 0.042 0.000 0.741 177 E HN 0.492 nan 8.360 nan 0.000 0.458 178 D N 0.565 120.986 120.400 0.036 0.000 2.117 178 D HA -0.106 4.534 4.640 0.000 0.000 0.197 178 D C 2.181 178.504 176.300 0.039 0.000 0.987 178 D CA 0.604 54.623 54.000 0.032 0.000 0.829 178 D CB -0.356 40.458 40.800 0.024 0.000 0.961 178 D HN 0.209 nan 8.370 nan 0.000 0.460 179 I N 0.691 121.291 120.570 0.049 0.000 2.163 179 I HA -0.256 3.914 4.170 0.000 0.000 0.243 179 I C 2.378 178.529 176.117 0.057 0.000 1.085 179 I CA 0.864 62.197 61.300 0.056 0.000 1.347 179 I CB -0.168 37.875 38.000 0.072 0.000 1.044 179 I HN -0.036 nan 8.210 nan 0.000 0.408 180 I N 0.456 121.067 120.570 0.068 0.000 2.142 180 I HA -0.292 3.878 4.170 0.000 0.000 0.240 180 I C 2.559 178.704 176.117 0.046 0.000 1.078 180 I CA 1.365 62.703 61.300 0.065 0.000 1.343 180 I CB -0.476 37.574 38.000 0.084 0.000 1.046 180 I HN 0.131 nan 8.210 nan 0.000 0.405 181 K N 1.465 121.889 120.400 0.041 0.000 2.032 181 K HA -0.231 4.089 4.320 0.000 0.000 0.218 181 K C 1.062 177.677 176.600 0.025 0.000 1.054 181 K CA 1.622 57.927 56.287 0.030 0.000 0.941 181 K CB -0.503 32.013 32.500 0.026 0.000 0.720 181 K HN 0.490 nan 8.250 nan 0.000 0.449 182 K N 0.000 120.415 120.400 0.026 0.000 2.780 182 K HA 0.000 4.320 4.320 0.000 0.000 0.191 182 K CA 0.000 56.300 56.287 0.022 0.000 0.838 182 K CB 0.000 32.513 32.500 0.021 0.000 1.064 182 K HN 0.000 nan 8.250 nan 0.000 0.543