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 2ift_1_A DATA FIRST_RESID 11 DATA SEQUENCE GEVRIIAGLW RGRKLPVLXX XXXXXXXDRV KETLFNWLXP YIHQSECLDG DATA SEQUENCE FAGSGSLGFE ALSRQAKKVT FLELDKTVAN QLKKNLQTLK CSSEQAEVIN DATA SEQUENCE QSSLDFLKQP QNQPHFDVVF LDPPFHFNLA EQAISLLCEN NWLKPNALIY DATA SEQUENCE VETEKDKPLI TPENWTLLKE KTTGIVSYRL YQNLE 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 11 G HA2 0.000 nan 3.960 nan 0.000 0.244 11 G HA3 0.000 4.010 3.960 0.084 0.000 0.244 11 G C 0.000 174.892 174.900 -0.013 0.000 0.946 11 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 12 E N -0.753 119.440 120.200 -0.011 0.000 2.363 12 E HA 0.709 5.109 4.350 0.084 0.000 0.281 12 E C -1.635 174.958 176.600 -0.011 0.000 0.953 12 E CA -0.605 55.782 56.400 -0.021 0.000 0.778 12 E CB 2.166 31.849 29.700 -0.029 0.000 1.220 12 E HN 1.386 nan 8.360 nan 0.000 0.431 13 V N 1.183 121.087 119.914 -0.017 0.000 2.417 13 V HA 0.903 5.073 4.120 0.084 0.000 0.291 13 V C 0.556 176.638 176.094 -0.019 0.000 1.024 13 V CA -0.154 62.147 62.300 0.002 0.000 0.861 13 V CB 1.125 32.975 31.823 0.045 0.000 0.985 13 V HN 1.195 nan 8.190 nan 0.000 0.436 14 R N 4.870 125.367 120.500 -0.006 0.000 2.295 14 R HA 0.720 5.110 4.340 0.084 0.000 0.324 14 R C -0.523 175.780 176.300 0.004 0.000 0.968 14 R CA -0.531 55.563 56.100 -0.010 0.000 0.837 14 R CB 0.620 30.913 30.300 -0.011 0.000 1.133 14 R HN 0.790 nan 8.270 nan 0.000 0.450 15 I N 3.207 123.786 120.570 0.015 0.000 2.533 15 I HA 0.044 4.264 4.170 0.084 0.000 0.284 15 I C 0.789 176.904 176.117 -0.003 0.000 1.109 15 I CA -0.032 61.287 61.300 0.031 0.000 1.412 15 I CB 1.148 39.208 38.000 0.100 0.000 1.396 15 I HN 0.644 nan 8.210 nan 0.000 0.543 16 I N 5.668 126.215 120.570 -0.038 0.000 2.584 16 I HA 0.080 4.300 4.170 0.084 0.000 0.255 16 I C 1.003 177.073 176.117 -0.079 0.000 1.145 16 I CA 0.924 62.192 61.300 -0.054 0.000 1.462 16 I CB -0.054 37.910 38.000 -0.060 0.000 1.102 16 I HN 0.705 nan 8.210 nan 0.000 0.433 17 A N -1.563 121.180 122.820 -0.129 0.000 2.530 17 A HA 0.807 5.177 4.320 0.084 0.000 0.288 17 A C 0.186 177.662 177.584 -0.180 0.000 1.172 17 A CA -0.122 51.824 52.037 -0.153 0.000 0.733 17 A CB 0.492 19.370 19.000 -0.204 0.000 1.320 17 A HN 0.520 nan 8.150 nan 0.000 0.419 18 G N -1.599 107.093 108.800 -0.179 0.000 2.660 18 G HA2 -0.047 3.963 3.960 0.084 0.000 0.215 18 G HA3 -0.047 3.963 3.960 0.084 0.000 0.215 18 G C 0.583 175.370 174.900 -0.189 0.000 1.345 18 G CA -0.116 44.849 45.100 -0.224 0.000 0.877 18 G HN 1.343 nan 8.290 nan 0.000 0.549 19 L N -1.467 119.575 121.223 -0.302 0.000 2.131 19 L HA -0.024 4.366 4.340 0.084 0.000 0.210 19 L C 2.101 178.971 176.870 -0.000 0.000 1.092 19 L CA 1.762 56.473 54.840 -0.215 0.000 0.759 19 L CB -0.363 41.481 42.059 -0.359 0.000 0.903 19 L HN 0.588 nan 8.230 nan 0.000 0.435 20 W N 1.549 122.827 121.300 -0.035 0.000 3.223 20 W HA 0.188 4.925 4.660 0.128 0.000 0.389 20 W C 0.849 177.334 176.519 -0.056 0.000 1.118 20 W CA -1.173 56.145 57.345 -0.045 0.000 1.902 20 W CB -1.008 28.422 29.460 -0.050 0.000 1.094 20 W HN 0.183 nan 8.180 nan 0.000 0.666 21 R N 0.204 120.763 120.500 0.097 0.000 2.538 21 R HA 0.395 4.785 4.340 0.084 0.000 0.282 21 R C 1.239 177.563 176.300 0.040 0.000 1.009 21 R CA 1.306 57.428 56.100 0.036 0.000 1.063 21 R CB -0.041 30.250 30.300 -0.015 0.000 0.945 21 R HN 0.122 nan 8.270 nan 0.000 0.414 22 G N 1.567 110.380 108.800 0.022 0.000 2.308 22 G HA2 -0.322 3.688 3.960 0.084 0.000 0.221 22 G HA3 -0.322 3.688 3.960 0.084 0.000 0.221 22 G C 0.227 175.127 174.900 0.002 0.000 1.032 22 G CA 0.124 45.230 45.100 0.009 0.000 0.623 22 G HN 0.778 nan 8.290 nan 0.000 0.506 23 R N 1.865 122.373 120.500 0.013 0.000 2.623 23 R HA 0.508 4.898 4.340 0.084 0.000 0.271 23 R C 0.133 176.403 176.300 -0.051 0.000 1.043 23 R CA 0.924 57.006 56.100 -0.029 0.000 1.083 23 R CB 0.198 30.468 30.300 -0.051 0.000 0.974 23 R HN 0.635 nan 8.270 nan 0.000 0.436 24 K N 4.768 125.123 120.400 -0.075 0.000 2.221 24 K HA 0.452 4.822 4.320 0.084 0.000 0.258 24 K C -0.857 175.669 176.600 -0.123 0.000 0.944 24 K CA -0.572 55.668 56.287 -0.078 0.000 0.823 24 K CB 1.203 33.669 32.500 -0.057 0.000 1.113 24 K HN 0.557 nan 8.250 nan 0.000 0.431 25 L N 4.098 125.238 121.223 -0.139 0.000 2.341 25 L HA 0.495 4.885 4.340 0.084 0.000 0.278 25 L C -2.086 174.712 176.870 -0.121 0.000 1.005 25 L CA -2.186 52.540 54.840 -0.191 0.000 0.818 25 L CB 2.468 44.330 42.059 -0.329 0.000 1.259 25 L HN 0.591 nan 8.230 nan 0.000 0.418 26 P HA 0.149 nan 4.420 nan 0.000 0.268 26 P C -0.958 176.311 177.300 -0.051 0.000 1.204 26 P CA -0.022 63.036 63.100 -0.071 0.000 0.768 26 P CB 1.414 33.071 31.700 -0.071 0.000 0.842 27 V N 0.885 120.783 119.914 -0.027 0.000 3.202 27 V HA 0.546 4.716 4.120 0.084 0.000 0.306 27 V C -0.173 175.918 176.094 -0.005 0.000 1.283 27 V CA -1.171 61.125 62.300 -0.005 0.000 1.065 27 V CB 1.358 33.191 31.823 0.017 0.000 1.079 27 V HN 0.280 nan 8.190 nan 0.000 0.448 39 R N -0.416 119.992 120.500 -0.154 0.000 2.070 39 R HA 0.154 4.544 4.340 0.084 0.000 0.233 39 R C 2.667 178.895 176.300 -0.119 0.000 1.137 39 R CA 2.722 58.754 56.100 -0.113 0.000 0.945 39 R CB -1.563 28.681 30.300 -0.094 0.000 0.845 39 R HN 1.106 nan 8.270 nan 0.000 0.430 40 V N 1.402 121.247 119.914 -0.115 0.000 2.324 40 V HA -0.343 3.827 4.120 0.084 0.000 0.250 40 V C 2.582 178.634 176.094 -0.069 0.000 1.060 40 V CA 2.475 64.738 62.300 -0.061 0.000 1.042 40 V CB -0.555 31.318 31.823 0.084 0.000 0.650 40 V HN 0.607 nan 8.190 nan 0.000 0.450 41 K N -0.125 120.238 120.400 -0.062 0.000 2.044 41 K HA -0.258 4.112 4.320 0.084 0.000 0.210 41 K C 2.479 179.013 176.600 -0.109 0.000 1.049 41 K CA 2.152 58.335 56.287 -0.174 0.000 0.927 41 K CB -0.289 32.149 32.500 -0.104 0.000 0.713 41 K HN 0.667 nan 8.250 nan 0.000 0.443 42 E N 0.050 120.231 120.200 -0.030 0.000 2.051 42 E HA -0.198 4.202 4.350 0.084 0.000 0.192 42 E C 1.791 178.324 176.600 -0.112 0.000 0.991 42 E CA 1.957 58.368 56.400 0.019 0.000 0.799 42 E CB -1.491 28.197 29.700 -0.020 0.000 0.748 42 E HN 0.469 nan 8.360 nan 0.000 0.449 43 T N -0.421 113.965 114.554 -0.279 0.000 2.881 43 T HA -0.095 4.305 4.350 0.084 0.000 0.270 43 T C 2.024 176.224 174.700 -0.833 0.000 1.068 43 T CA 1.542 63.287 62.100 -0.592 0.000 1.131 43 T CB -0.401 68.043 68.868 -0.706 0.000 0.871 43 T HN 0.356 nan 8.240 nan 0.000 0.479 44 L N 0.113 121.006 121.223 -0.549 0.000 1.988 44 L HA 0.176 4.566 4.340 0.084 0.000 0.207 44 L C 1.976 178.687 176.870 -0.265 0.000 1.071 44 L CA 1.980 56.555 54.840 -0.442 0.000 0.744 44 L CB -1.260 40.533 42.059 -0.443 0.000 0.893 44 L HN 0.231 nan 8.230 nan 0.000 0.433 45 F N 0.595 120.489 119.950 -0.092 0.000 2.202 45 F HA -0.188 4.387 4.527 0.079 0.000 0.301 45 F C 2.280 178.075 175.800 -0.008 0.000 1.082 45 F CA 1.486 59.468 58.000 -0.030 0.000 1.313 45 F CB -1.266 37.705 39.000 -0.049 0.000 1.024 45 F HN 0.273 nan 8.300 nan 0.000 0.495 46 N N -0.719 118.035 118.700 0.090 0.000 2.025 46 N HA -0.203 4.587 4.740 0.084 0.000 0.194 46 N C 1.594 177.252 175.510 0.246 0.000 1.044 46 N CA 1.541 54.646 53.050 0.092 0.000 0.851 46 N CB -0.652 37.815 38.487 -0.034 0.000 1.036 46 N HN 0.176 nan 8.380 nan 0.000 0.422 47 W N 1.198 122.556 121.300 0.096 0.000 2.468 47 W HA 0.131 4.838 4.660 0.079 0.000 0.262 47 W C 0.663 177.299 176.519 0.195 0.000 1.241 47 W CA -0.029 57.386 57.345 0.117 0.000 1.232 47 W CB -1.216 28.278 29.460 0.056 0.000 1.124 47 W HN 0.061 nan 8.180 nan 0.000 0.597 51 Y N -1.024 119.334 120.300 0.096 0.000 2.467 51 Y HA 0.290 4.885 4.550 0.075 0.000 0.259 51 Y C 1.999 177.945 175.900 0.076 0.000 1.084 51 Y CA -0.599 57.552 58.100 0.085 0.000 1.275 51 Y CB -0.370 38.129 38.460 0.064 0.000 1.208 51 Y HN -0.127 nan 8.280 nan 0.000 0.511 52 I N 0.891 121.588 120.570 0.212 0.000 2.182 52 I HA -0.409 3.811 4.170 0.084 0.000 0.248 52 I C 2.271 178.390 176.117 0.004 0.000 1.073 52 I CA 1.992 63.337 61.300 0.076 0.000 1.335 52 I CB -0.511 37.480 38.000 -0.014 0.000 1.031 52 I HN 0.313 nan 8.210 nan 0.000 0.420 53 H N 0.106 119.225 119.070 0.081 0.000 2.492 53 H HA -0.109 4.456 4.556 0.016 0.000 0.296 53 H C 1.699 177.063 175.328 0.061 0.000 1.095 53 H CA 1.746 57.826 56.048 0.052 0.000 1.281 53 H CB -0.268 29.511 29.762 0.028 0.000 1.374 53 H HN 0.722 nan 8.280 nan 0.000 0.545 54 Q N 0.822 120.726 119.800 0.174 0.000 2.110 54 Q HA 0.262 4.652 4.340 0.084 0.000 0.232 54 Q C 0.559 176.628 176.000 0.115 0.000 0.810 54 Q CA 0.170 56.053 55.803 0.132 0.000 1.083 54 Q CB 0.031 28.844 28.738 0.125 0.000 1.193 54 Q HN 0.411 nan 8.270 nan 0.000 0.471 55 S N -0.230 115.536 115.700 0.111 0.000 2.489 55 S HA 0.626 5.146 4.470 0.084 0.000 0.291 55 S C -0.523 174.138 174.600 0.100 0.000 1.151 55 S CA -0.557 57.702 58.200 0.098 0.000 1.082 55 S CB 1.211 64.466 63.200 0.093 0.000 1.019 55 S HN 0.470 nan 8.310 nan 0.000 0.492 56 E N 1.683 121.954 120.200 0.118 0.000 2.156 56 E HA 0.452 4.852 4.350 0.084 0.000 0.279 56 E C -0.758 175.985 176.600 0.239 0.000 0.965 56 E CA -0.783 55.721 56.400 0.174 0.000 0.789 56 E CB 1.270 31.072 29.700 0.170 0.000 1.098 56 E HN 0.679 nan 8.360 nan 0.000 0.397 57 C N 2.578 121.989 119.300 0.185 0.000 2.470 57 C HA 0.635 5.145 4.460 0.084 0.000 0.341 57 C C -0.611 174.286 174.990 -0.156 0.000 1.190 57 C CA -0.897 58.136 59.018 0.025 0.000 1.904 57 C CB 0.660 28.401 27.740 0.001 0.000 2.354 57 C HN 0.635 nan 8.230 nan 0.000 0.509 58 L N 2.136 123.050 121.223 -0.515 0.000 2.376 58 L HA 0.551 4.941 4.340 0.084 0.000 0.275 58 L C -0.941 175.714 176.870 -0.359 0.000 0.987 58 L CA 0.259 54.629 54.840 -0.785 0.000 0.828 58 L CB 1.139 42.258 42.059 -1.565 0.000 1.249 58 L HN 0.686 nan 8.230 nan 0.000 0.409 59 D N 3.255 123.490 120.400 -0.274 0.000 2.473 59 D HA 0.335 5.025 4.640 0.084 0.000 0.226 59 D C 1.153 177.376 176.300 -0.129 0.000 1.089 59 D CA 0.287 54.256 54.000 -0.051 0.000 0.883 59 D CB 1.635 42.309 40.800 -0.211 0.000 1.029 59 D HN 0.778 nan 8.370 nan 0.000 0.517 60 G N 2.512 111.268 108.800 -0.072 0.000 2.476 60 G HA2 -0.233 3.777 3.960 0.084 0.000 0.218 60 G HA3 -0.233 3.777 3.960 0.084 0.000 0.218 60 G C 0.563 175.193 174.900 -0.448 0.000 1.164 60 G CA 0.644 45.617 45.100 -0.212 0.000 0.768 60 G HN 0.484 nan 8.290 nan 0.000 0.560 61 F N 0.232 120.173 119.950 -0.015 0.000 2.622 61 F HA 0.660 5.237 4.527 0.083 0.000 0.338 61 F C 1.277 177.081 175.800 0.007 0.000 1.334 61 F CA -0.881 57.115 58.000 -0.007 0.000 1.179 61 F CB 0.644 39.648 39.000 0.007 0.000 1.471 61 F HN 0.190 nan 8.300 nan 0.000 0.576 62 A N 1.627 124.502 122.820 0.092 0.000 1.870 62 A HA 0.091 4.461 4.320 0.084 0.000 0.219 62 A C 2.260 179.899 177.584 0.091 0.000 1.286 62 A CA 2.386 54.486 52.037 0.104 0.000 0.682 62 A CB -1.305 17.776 19.000 0.135 0.000 0.844 62 A HN 1.257 nan 8.150 nan 0.000 0.460 63 G N -2.540 106.304 108.800 0.073 0.000 2.565 63 G HA2 -0.345 3.665 3.960 0.084 0.000 0.295 63 G HA3 -0.345 3.665 3.960 0.084 0.000 0.295 63 G C 1.242 176.175 174.900 0.056 0.000 1.165 63 G CA 1.543 46.679 45.100 0.059 0.000 0.977 63 G HN 1.312 nan 8.290 nan 0.000 0.546 64 S N 1.017 116.758 115.700 0.068 0.000 2.382 64 S HA 0.220 4.740 4.470 0.084 0.000 0.228 64 S C 2.460 177.162 174.600 0.170 0.000 1.027 64 S CA 2.285 60.549 58.200 0.106 0.000 0.991 64 S CB -0.482 62.778 63.200 0.099 0.000 0.823 64 S HN 2.656 nan 8.310 nan 0.000 0.469 65 G N 0.242 109.098 108.800 0.093 0.000 2.175 65 G HA2 -0.287 3.723 3.960 0.084 0.000 0.244 65 G HA3 -0.287 3.723 3.960 0.084 0.000 0.244 65 G C 1.038 175.976 174.900 0.064 0.000 0.982 65 G CA 0.922 46.005 45.100 -0.027 0.000 0.641 65 G HN 0.769 nan 8.290 nan 0.000 0.527 66 S N 0.406 116.213 115.700 0.178 0.000 2.393 66 S HA -0.102 4.418 4.470 0.084 0.000 0.235 66 S C 2.269 176.883 174.600 0.023 0.000 1.061 66 S CA 2.221 60.519 58.200 0.163 0.000 1.129 66 S CB -0.420 62.826 63.200 0.077 0.000 1.011 66 S HN 0.875 nan 8.310 nan 0.000 0.436 67 L N 0.502 121.622 121.223 -0.172 0.000 1.989 67 L HA -0.092 4.299 4.340 0.084 0.000 0.211 67 L C 3.016 179.587 176.870 -0.498 0.000 1.071 67 L CA 1.241 55.775 54.840 -0.511 0.000 0.749 67 L CB -0.984 40.494 42.059 -0.968 0.000 0.890 67 L HN 0.537 nan 8.230 nan 0.000 0.431 68 G N -0.591 107.982 108.800 -0.378 0.000 2.418 68 G HA2 -0.244 3.766 3.960 0.084 0.000 0.217 68 G HA3 -0.244 3.766 3.960 0.084 0.000 0.217 68 G C 1.485 176.396 174.900 0.019 0.000 1.158 68 G CA 0.526 45.436 45.100 -0.317 0.000 0.771 68 G HN 0.240 nan 8.290 nan 0.000 0.545 69 F N 0.682 120.801 119.950 0.281 0.000 2.134 69 F HA -0.016 4.553 4.527 0.070 0.000 0.299 69 F C 2.705 178.602 175.800 0.161 0.000 1.097 69 F CA 1.129 59.316 58.000 0.312 0.000 1.264 69 F CB 0.010 39.157 39.000 0.245 0.000 1.001 69 F HN 0.133 nan 8.300 nan 0.000 0.479 70 E N 0.882 121.199 120.200 0.196 0.000 2.058 70 E HA -0.225 4.175 4.350 0.084 0.000 0.194 70 E C 2.177 178.697 176.600 -0.134 0.000 0.997 70 E CA 1.499 57.872 56.400 -0.044 0.000 0.801 70 E CB -0.453 29.159 29.700 -0.146 0.000 0.746 70 E HN 0.258 nan 8.360 nan 0.000 0.450 71 A N 0.255 123.095 122.820 0.032 0.000 1.908 71 A HA -0.167 4.203 4.320 0.084 0.000 0.218 71 A C 2.346 179.936 177.584 0.010 0.000 1.181 71 A CA 1.513 53.629 52.037 0.132 0.000 0.627 71 A CB -0.761 18.418 19.000 0.298 0.000 0.818 71 A HN 0.333 nan 8.150 nan 0.000 0.445 72 L N -0.872 120.387 121.223 0.060 0.000 2.017 72 L HA -0.171 4.219 4.340 0.084 0.000 0.208 72 L C 2.929 179.550 176.870 -0.415 0.000 1.073 72 L CA 1.573 56.417 54.840 0.007 0.000 0.745 72 L CB -0.508 41.774 42.059 0.372 0.000 0.894 72 L HN 0.503 nan 8.230 nan 0.000 0.432 73 S N 0.072 115.474 115.700 -0.496 0.000 2.402 73 S HA -0.190 4.330 4.470 0.084 0.000 0.233 73 S C 1.814 176.062 174.600 -0.586 0.000 1.030 73 S CA 1.248 58.942 58.200 -0.843 0.000 1.003 73 S CB -0.179 62.810 63.200 -0.351 0.000 0.813 73 S HN 0.366 nan 8.310 nan 0.000 0.477 74 R N 0.100 120.367 120.500 -0.388 0.000 2.363 74 R HA 0.206 4.596 4.340 0.084 0.000 0.236 74 R C -0.137 175.978 176.300 -0.308 0.000 0.966 74 R CA 0.152 56.060 56.100 -0.319 0.000 1.100 74 R CB -0.046 30.078 30.300 -0.294 0.000 1.125 74 R HN 0.280 nan 8.270 nan 0.000 0.514 75 Q N -0.885 118.736 119.800 -0.298 0.000 2.470 75 Q HA -0.154 4.236 4.340 0.084 0.000 0.294 75 Q C -0.655 175.247 176.000 -0.164 0.000 1.356 75 Q CA 0.844 56.519 55.803 -0.215 0.000 0.805 75 Q CB -1.848 26.780 28.738 -0.183 0.000 1.157 75 Q HN 0.557 nan 8.270 nan 0.000 0.431 76 A N 0.099 122.870 122.820 -0.081 0.000 2.425 76 A HA 0.269 4.639 4.320 0.084 0.000 0.242 76 A C 1.285 178.894 177.584 0.041 0.000 1.077 76 A CA 0.524 52.562 52.037 0.000 0.000 0.781 76 A CB 0.462 19.498 19.000 0.062 0.000 1.020 76 A HN 0.400 nan 8.150 nan 0.000 0.494 77 K N 0.098 120.540 120.400 0.070 0.000 2.057 77 K HA -0.093 4.277 4.320 0.084 0.000 0.207 77 K C 0.532 177.190 176.600 0.096 0.000 1.049 77 K CA 1.833 58.172 56.287 0.088 0.000 0.931 77 K CB -0.059 32.495 32.500 0.091 0.000 0.714 77 K HN 0.637 nan 8.250 nan 0.000 0.440 78 K N -0.354 120.109 120.400 0.105 0.000 2.562 78 K HA 0.255 4.625 4.320 0.084 0.000 0.267 78 K C -2.010 174.657 176.600 0.111 0.000 0.938 78 K CA -0.757 55.602 56.287 0.121 0.000 0.840 78 K CB 2.329 34.906 32.500 0.128 0.000 1.390 78 K HN -0.131 nan 8.250 nan 0.000 0.428 79 V N 2.123 122.087 119.914 0.084 0.000 2.588 79 V HA 0.452 4.622 4.120 0.084 0.000 0.304 79 V C -0.769 175.265 176.094 -0.101 0.000 1.042 79 V CA -0.666 61.586 62.300 -0.080 0.000 0.877 79 V CB 2.025 33.702 31.823 -0.244 0.000 0.996 79 V HN 0.835 nan 8.190 nan 0.000 0.425 80 T N 5.262 119.718 114.554 -0.162 0.000 2.779 80 T HA 0.664 5.064 4.350 0.084 0.000 0.280 80 T C -0.802 173.726 174.700 -0.286 0.000 0.987 80 T CA -0.111 61.961 62.100 -0.047 0.000 0.966 80 T CB 0.628 69.579 68.868 0.139 0.000 0.933 80 T HN 0.288 nan 8.240 nan 0.000 0.442 81 F N 3.067 122.941 119.950 -0.126 0.000 2.411 81 F HA 0.476 5.047 4.527 0.074 0.000 0.352 81 F C -0.021 175.633 175.800 -0.243 0.000 1.123 81 F CA -1.294 56.596 58.000 -0.183 0.000 1.044 81 F CB 0.924 39.815 39.000 -0.183 0.000 1.135 81 F HN 0.098 nan 8.300 nan 0.000 0.461 82 L N 3.386 124.514 121.223 -0.159 0.000 2.272 82 L HA 0.491 4.881 4.340 0.084 0.000 0.289 82 L C -0.623 176.127 176.870 -0.199 0.000 1.032 82 L CA -0.352 54.308 54.840 -0.300 0.000 0.810 82 L CB 1.261 43.015 42.059 -0.509 0.000 1.205 82 L HN 0.635 nan 8.230 nan 0.000 0.422 83 E N 3.000 123.110 120.200 -0.150 0.000 2.287 83 E HA 0.214 4.614 4.350 0.084 0.000 0.274 83 E C -0.237 176.323 176.600 -0.066 0.000 0.896 83 E CA -0.369 55.982 56.400 -0.083 0.000 0.788 83 E CB 1.482 31.159 29.700 -0.038 0.000 1.244 83 E HN 0.499 nan 8.360 nan 0.000 0.408 84 L N 2.547 123.744 121.223 -0.043 0.000 2.044 84 L HA 0.094 4.484 4.340 0.084 0.000 0.205 84 L C 0.427 177.295 176.870 -0.003 0.000 1.075 84 L CA 1.025 55.855 54.840 -0.017 0.000 0.747 84 L CB 0.194 42.259 42.059 0.010 0.000 0.903 84 L HN 0.627 nan 8.230 nan 0.000 0.435 85 D N 0.933 121.336 120.400 0.005 0.000 2.363 85 D HA 0.010 4.701 4.640 0.084 0.000 0.263 85 D C 1.067 177.365 176.300 -0.003 0.000 1.258 85 D CA 0.640 54.643 54.000 0.005 0.000 0.907 85 D CB 1.827 42.634 40.800 0.011 0.000 1.107 85 D HN 0.166 nan 8.370 nan 0.000 0.495 86 K N 2.645 123.043 120.400 -0.003 0.000 2.147 86 K HA -0.137 4.233 4.320 0.084 0.000 0.205 86 K C 1.992 178.587 176.600 -0.009 0.000 1.049 86 K CA 1.855 58.138 56.287 -0.007 0.000 0.936 86 K CB -1.021 31.477 32.500 -0.003 0.000 0.722 86 K HN 0.576 nan 8.250 nan 0.000 0.446 87 T N 0.536 115.087 114.554 -0.006 0.000 2.746 87 T HA -0.092 4.308 4.350 0.084 0.000 0.267 87 T C 2.097 176.792 174.700 -0.009 0.000 1.039 87 T CA 1.486 63.581 62.100 -0.007 0.000 1.142 87 T CB -0.158 68.707 68.868 -0.004 0.000 0.866 87 T HN 0.234 nan 8.240 nan 0.000 0.444 88 V N 1.490 121.400 119.914 -0.007 0.000 2.488 88 V HA -0.020 4.150 4.120 0.084 0.000 0.246 88 V C 2.852 178.933 176.094 -0.021 0.000 1.046 88 V CA 1.311 63.607 62.300 -0.007 0.000 1.053 88 V CB -1.094 30.730 31.823 0.003 0.000 0.679 88 V HN 0.493 nan 8.190 nan 0.000 0.458 89 A N 0.629 123.433 122.820 -0.026 0.000 1.972 89 A HA -0.199 4.171 4.320 0.084 0.000 0.219 89 A C 2.064 179.620 177.584 -0.048 0.000 1.169 89 A CA 1.864 53.875 52.037 -0.044 0.000 0.635 89 A CB -0.551 18.427 19.000 -0.036 0.000 0.810 89 A HN 0.589 nan 8.150 nan 0.000 0.446 90 N N -0.516 118.164 118.700 -0.033 0.000 2.216 90 N HA -0.148 4.642 4.740 0.084 0.000 0.183 90 N C 1.875 177.364 175.510 -0.036 0.000 1.017 90 N CA 1.553 54.584 53.050 -0.032 0.000 0.861 90 N CB -0.417 38.057 38.487 -0.022 0.000 0.986 90 N HN 0.615 nan 8.380 nan 0.000 0.428 91 Q N 1.359 121.142 119.800 -0.030 0.000 2.061 91 Q HA -0.003 4.388 4.340 0.084 0.000 0.204 91 Q C 2.099 178.086 176.000 -0.023 0.000 0.984 91 Q CA 1.200 56.988 55.803 -0.025 0.000 0.846 91 Q CB -0.481 28.250 28.738 -0.011 0.000 0.902 91 Q HN 0.347 nan 8.270 nan 0.000 0.421 92 L N 0.085 121.285 121.223 -0.039 0.000 1.990 92 L HA -0.273 4.117 4.340 0.084 0.000 0.213 92 L C 2.465 179.284 176.870 -0.085 0.000 1.072 92 L CA 1.964 56.758 54.840 -0.075 0.000 0.755 92 L CB -0.517 41.375 42.059 -0.278 0.000 0.889 92 L HN 0.236 nan 8.230 nan 0.000 0.432 93 K N -0.012 120.331 120.400 -0.095 0.000 2.103 93 K HA -0.255 4.115 4.320 0.084 0.000 0.207 93 K C 2.167 178.736 176.600 -0.052 0.000 1.048 93 K CA 1.553 57.798 56.287 -0.070 0.000 0.930 93 K CB -0.150 32.320 32.500 -0.050 0.000 0.716 93 K HN 0.188 nan 8.250 nan 0.000 0.444 94 K N 0.871 121.240 120.400 -0.052 0.000 2.057 94 K HA -0.136 4.234 4.320 0.084 0.000 0.207 94 K C 1.720 178.265 176.600 -0.090 0.000 1.049 94 K CA 1.393 57.643 56.287 -0.061 0.000 0.931 94 K CB 0.085 32.551 32.500 -0.057 0.000 0.714 94 K HN 0.068 nan 8.250 nan 0.000 0.440 95 N N 0.787 119.430 118.700 -0.096 0.000 2.216 95 N HA -0.095 4.696 4.740 0.084 0.000 0.183 95 N C 1.674 177.069 175.510 -0.192 0.000 1.017 95 N CA 0.878 53.808 53.050 -0.200 0.000 0.861 95 N CB -0.047 38.258 38.487 -0.304 0.000 0.986 95 N HN 0.222 nan 8.380 nan 0.000 0.428 96 L N 0.991 122.188 121.223 -0.044 0.000 2.465 96 L HA -0.058 4.332 4.340 0.084 0.000 0.224 96 L C 2.426 179.269 176.870 -0.045 0.000 1.145 96 L CA 0.683 55.527 54.840 0.006 0.000 0.834 96 L CB -0.131 41.955 42.059 0.044 0.000 0.944 96 L HN 0.254 nan 8.230 nan 0.000 0.451 97 Q N -0.619 119.138 119.800 -0.071 0.000 2.349 97 Q HA -0.083 4.307 4.340 0.084 0.000 0.209 97 Q C 1.832 177.768 176.000 -0.107 0.000 0.920 97 Q CA 1.164 56.928 55.803 -0.065 0.000 0.901 97 Q CB 0.174 28.882 28.738 -0.050 0.000 1.021 97 Q HN 0.269 nan 8.270 nan 0.000 0.519 98 T N 2.185 116.651 114.554 -0.147 0.000 2.652 98 T HA -0.079 4.321 4.350 0.084 0.000 0.267 98 T C 0.582 175.134 174.700 -0.247 0.000 1.039 98 T CA 1.379 63.367 62.100 -0.186 0.000 1.153 98 T CB -0.228 68.506 68.868 -0.223 0.000 0.863 98 T HN 0.281 nan 8.240 nan 0.000 0.428 99 L N 1.057 122.074 121.223 -0.344 0.000 2.265 99 L HA 0.604 4.994 4.340 0.084 0.000 0.289 99 L C 0.213 176.914 176.870 -0.282 0.000 1.033 99 L CA -1.022 53.523 54.840 -0.493 0.000 0.814 99 L CB 0.139 41.602 42.059 -0.994 0.000 1.203 99 L HN -0.120 nan 8.230 nan 0.000 0.423 100 K N 1.849 122.154 120.400 -0.159 0.000 2.437 100 K HA 0.382 4.753 4.320 0.084 0.000 0.277 100 K C -0.364 176.286 176.600 0.084 0.000 1.073 100 K CA 0.065 56.340 56.287 -0.020 0.000 1.105 100 K CB -0.366 32.141 32.500 0.013 0.000 0.881 100 K HN 0.784 nan 8.250 nan 0.000 0.475 101 C N 2.432 121.791 119.300 0.099 0.000 2.516 101 C HA 0.736 5.247 4.460 0.084 0.000 0.338 101 C C 1.076 176.143 174.990 0.128 0.000 1.132 101 C CA -0.575 58.547 59.018 0.173 0.000 1.310 101 C CB 1.009 28.891 27.740 0.236 0.000 1.898 101 C HN 1.180 nan 8.230 nan 0.000 0.452 102 S N 1.241 117.016 115.700 0.125 0.000 2.596 102 S HA 0.533 5.053 4.470 0.084 0.000 0.260 102 S C 1.346 176.010 174.600 0.106 0.000 1.336 102 S CA 0.454 58.713 58.200 0.098 0.000 0.993 102 S CB 0.202 63.455 63.200 0.089 0.000 0.923 102 S HN 1.169 nan 8.310 nan 0.000 0.567 103 S N -0.396 115.356 115.700 0.088 0.000 2.555 103 S HA 0.359 4.880 4.470 0.084 0.000 0.230 103 S C 1.525 176.184 174.600 0.099 0.000 0.978 103 S CA 1.410 59.665 58.200 0.092 0.000 0.934 103 S CB -0.571 62.672 63.200 0.072 0.000 0.766 103 S HN 1.083 nan 8.310 nan 0.000 0.533 104 E N -0.913 119.344 120.200 0.095 0.000 2.474 104 E HA 0.414 4.814 4.350 0.084 0.000 0.195 104 E C 1.716 178.381 176.600 0.108 0.000 1.039 104 E CA 0.970 57.424 56.400 0.090 0.000 0.881 104 E CB -1.050 28.693 29.700 0.072 0.000 0.970 104 E HN 0.876 nan 8.360 nan 0.000 0.486 105 Q N -0.790 119.090 119.800 0.133 0.000 2.511 105 Q HA 0.773 5.163 4.340 0.084 0.000 0.236 105 Q C 1.367 177.486 176.000 0.199 0.000 0.893 105 Q CA 0.897 56.795 55.803 0.158 0.000 0.947 105 Q CB 0.667 29.510 28.738 0.175 0.000 1.110 105 Q HN 1.155 nan 8.270 nan 0.000 0.591 106 A N -0.074 122.879 122.820 0.222 0.000 2.449 106 A HA 0.680 5.050 4.320 0.084 0.000 0.302 106 A C -1.219 176.518 177.584 0.255 0.000 1.048 106 A CA -0.251 51.969 52.037 0.306 0.000 0.708 106 A CB 1.681 20.928 19.000 0.411 0.000 1.274 106 A HN 0.331 nan 8.150 nan 0.000 0.410 107 E N 1.440 121.819 120.200 0.299 0.000 2.292 107 E HA 0.606 5.006 4.350 0.084 0.000 0.272 107 E C -1.918 174.829 176.600 0.246 0.000 0.881 107 E CA -0.567 55.961 56.400 0.214 0.000 0.754 107 E CB 2.208 32.010 29.700 0.171 0.000 1.201 107 E HN 0.424 nan 8.360 nan 0.000 0.425 108 V N 5.761 125.748 119.914 0.122 0.000 2.357 108 V HA 0.416 4.586 4.120 0.084 0.000 0.284 108 V C -0.168 175.931 176.094 0.009 0.000 1.018 108 V CA -0.543 61.794 62.300 0.062 0.000 0.841 108 V CB 1.193 32.997 31.823 -0.032 0.000 0.991 108 V HN 0.630 nan 8.190 nan 0.000 0.437 109 I N 4.108 124.647 120.570 -0.052 0.000 2.355 109 I HA 0.327 4.548 4.170 0.084 0.000 0.288 109 I C 0.177 176.219 176.117 -0.124 0.000 0.999 109 I CA -0.510 60.726 61.300 -0.107 0.000 1.163 109 I CB 1.526 39.368 38.000 -0.263 0.000 1.316 109 I HN 0.546 nan 8.210 nan 0.000 0.454 110 N N 7.014 125.677 118.700 -0.063 0.000 2.819 110 N HA 0.153 4.944 4.740 0.084 0.000 0.284 110 N C -0.904 174.579 175.510 -0.046 0.000 1.196 110 N CA 0.354 53.373 53.050 -0.051 0.000 1.114 110 N CB 0.164 38.638 38.487 -0.021 0.000 1.437 110 N HN 0.572 nan 8.380 nan 0.000 0.518 111 Q N -0.207 119.539 119.800 -0.090 0.000 2.482 111 Q HA 0.264 4.654 4.340 0.084 0.000 0.286 111 Q C -1.270 174.665 176.000 -0.109 0.000 1.007 111 Q CA -0.875 54.893 55.803 -0.057 0.000 0.801 111 Q CB 1.585 30.322 28.738 -0.002 0.000 1.455 111 Q HN 0.368 nan 8.270 nan 0.000 0.398 112 S N -0.207 115.459 115.700 -0.057 0.000 2.545 112 S HA 0.157 4.677 4.470 0.084 0.000 0.275 112 S C 0.633 175.149 174.600 -0.140 0.000 1.299 112 S CA -0.151 57.991 58.200 -0.097 0.000 1.048 112 S CB 1.046 64.249 63.200 0.006 0.000 0.938 112 S HN 0.630 nan 8.310 nan 0.000 0.496 113 S N 3.919 119.388 115.700 -0.385 0.000 2.447 113 S HA -0.004 4.516 4.470 0.084 0.000 0.233 113 S C 1.689 176.241 174.600 -0.081 0.000 1.006 113 S CA 0.776 58.789 58.200 -0.312 0.000 0.957 113 S CB -0.458 62.324 63.200 -0.696 0.000 0.773 113 S HN 0.733 nan 8.310 nan 0.000 0.507 114 L N 0.784 122.005 121.223 -0.004 0.000 2.191 114 L HA -0.133 4.257 4.340 0.084 0.000 0.212 114 L C 1.781 178.688 176.870 0.062 0.000 1.103 114 L CA 1.000 55.888 54.840 0.081 0.000 0.769 114 L CB -0.333 41.804 42.059 0.129 0.000 0.908 114 L HN 0.236 nan 8.230 nan 0.000 0.438 115 D N -1.221 119.219 120.400 0.067 0.000 2.394 115 D HA -0.065 4.625 4.640 0.084 0.000 0.226 115 D C 1.827 178.193 176.300 0.110 0.000 0.990 115 D CA 0.377 54.425 54.000 0.080 0.000 0.902 115 D CB 0.057 40.904 40.800 0.078 0.000 1.038 115 D HN 0.158 nan 8.370 nan 0.000 0.499 116 F N 2.049 121.976 119.950 -0.039 0.000 2.120 116 F HA -0.145 4.432 4.527 0.083 0.000 0.300 116 F C 1.838 177.640 175.800 0.003 0.000 1.095 116 F CA 1.327 59.311 58.000 -0.027 0.000 1.249 116 F CB -0.170 38.762 39.000 -0.113 0.000 0.995 116 F HN -0.156 nan 8.300 nan 0.000 0.480 117 L N 0.325 121.452 121.223 -0.160 0.000 2.622 117 L HA -0.089 4.301 4.340 0.084 0.000 0.233 117 L C 1.805 178.762 176.870 0.145 0.000 1.156 117 L CA 0.693 55.358 54.840 -0.291 0.000 0.866 117 L CB -0.595 41.253 42.059 -0.351 0.000 0.980 117 L HN 0.147 nan 8.230 nan 0.000 0.448 118 K N 0.048 120.503 120.400 0.091 0.000 2.432 118 K HA -0.065 4.305 4.320 0.084 0.000 0.196 118 K C 0.905 177.563 176.600 0.096 0.000 1.038 118 K CA 0.120 56.468 56.287 0.103 0.000 0.986 118 K CB 0.123 32.659 32.500 0.061 0.000 0.782 118 K HN 0.260 nan 8.250 nan 0.000 0.485 119 Q N 2.350 122.214 119.800 0.108 0.000 2.323 119 Q HA 0.113 4.503 4.340 0.084 0.000 0.257 119 Q C -2.531 173.403 176.000 -0.110 0.000 1.022 119 Q CA -2.277 53.534 55.803 0.014 0.000 0.919 119 Q CB 0.714 29.443 28.738 -0.014 0.000 1.220 119 Q HN -0.154 nan 8.270 nan 0.000 0.427 120 P HA -0.063 nan 4.420 nan 0.000 0.262 120 P C -1.091 175.968 177.300 -0.400 0.000 1.199 120 P CA 0.352 63.301 63.100 -0.252 0.000 0.763 120 P CB 0.577 32.191 31.700 -0.143 0.000 0.790 121 Q N 3.001 122.410 119.800 -0.653 0.000 2.243 121 Q HA 0.202 4.592 4.340 0.084 0.000 0.252 121 Q C 0.947 176.739 176.000 -0.348 0.000 0.909 121 Q CA -0.321 55.096 55.803 -0.643 0.000 0.922 121 Q CB 0.860 28.898 28.738 -1.167 0.000 1.215 121 Q HN 0.321 nan 8.270 nan 0.000 0.427 122 N N 0.938 119.510 118.700 -0.212 0.000 2.331 122 N HA -0.099 4.691 4.740 0.084 0.000 0.180 122 N C 0.044 175.490 175.510 -0.106 0.000 1.019 122 N CA 0.757 53.729 53.050 -0.130 0.000 0.881 122 N CB 0.474 38.910 38.487 -0.085 0.000 0.972 122 N HN 0.528 nan 8.380 nan 0.000 0.435 123 Q N -0.175 119.569 119.800 -0.093 0.000 2.345 123 Q HA 0.387 4.777 4.340 0.084 0.000 0.275 123 Q C -2.874 173.132 176.000 0.010 0.000 1.063 123 Q CA -2.035 53.740 55.803 -0.046 0.000 0.819 123 Q CB 2.658 31.373 28.738 -0.039 0.000 1.356 123 Q HN -0.113 nan 8.270 nan 0.000 0.418 124 P HA 0.012 nan 4.420 nan 0.000 0.268 124 P C -0.661 176.722 177.300 0.138 0.000 1.208 124 P CA 0.399 63.514 63.100 0.026 0.000 0.777 124 P CB 0.475 32.189 31.700 0.022 0.000 0.875 125 H N -0.380 118.525 119.070 -0.274 0.000 3.091 125 H HA 0.233 4.840 4.556 0.085 0.000 0.249 125 H C -0.073 174.867 175.328 -0.646 0.000 0.985 125 H CA 0.070 55.771 56.048 -0.577 0.000 1.177 125 H CB 0.382 29.536 29.762 -1.014 0.000 1.456 125 H HN 0.308 nan 8.280 nan 0.000 0.467 126 F N 1.009 121.114 119.950 0.258 0.000 2.495 126 F HA 0.239 4.810 4.527 0.074 0.000 0.327 126 F C 0.571 176.393 175.800 0.036 0.000 1.103 126 F CA -0.890 57.186 58.000 0.126 0.000 0.949 126 F CB 1.936 40.998 39.000 0.104 0.000 1.142 126 F HN -0.067 nan 8.300 nan 0.000 0.457 127 D N 1.222 121.735 120.400 0.188 0.000 2.301 127 D HA 0.103 4.793 4.640 0.084 0.000 0.206 127 D C -0.036 176.246 176.300 -0.030 0.000 0.979 127 D CA 1.138 55.168 54.000 0.050 0.000 0.874 127 D CB 1.070 41.893 40.800 0.038 0.000 0.968 127 D HN 0.096 nan 8.370 nan 0.000 0.510 128 V N 1.261 121.144 119.914 -0.051 0.000 2.760 128 V HA 0.360 4.530 4.120 0.084 0.000 0.309 128 V C -0.407 175.432 176.094 -0.425 0.000 1.077 128 V CA -0.803 61.337 62.300 -0.267 0.000 0.910 128 V CB 2.929 34.551 31.823 -0.335 0.000 1.008 128 V HN -0.268 nan 8.190 nan 0.000 0.424 129 V N 4.268 123.867 119.914 -0.524 0.000 2.638 129 V HA 0.565 4.735 4.120 0.084 0.000 0.306 129 V C -1.146 174.651 176.094 -0.496 0.000 1.052 129 V CA -0.519 61.487 62.300 -0.491 0.000 0.885 129 V CB 1.933 33.618 31.823 -0.229 0.000 0.999 129 V HN 0.715 nan 8.190 nan 0.000 0.424 130 F N 5.055 124.986 119.950 -0.032 0.000 2.402 130 F HA 0.617 5.187 4.527 0.071 0.000 0.355 130 F C -0.016 175.876 175.800 0.153 0.000 1.123 130 F CA -0.561 57.495 58.000 0.092 0.000 1.021 130 F CB 1.275 40.272 39.000 -0.005 0.000 1.160 130 F HN 0.164 nan 8.300 nan 0.000 0.451 131 L N 5.021 126.475 121.223 0.384 0.000 2.337 131 L HA 0.348 4.738 4.340 0.084 0.000 0.269 131 L C -0.838 176.178 176.870 0.243 0.000 1.018 131 L CA -0.476 54.558 54.840 0.323 0.000 0.876 131 L CB 0.983 43.185 42.059 0.238 0.000 1.236 131 L HN 0.586 nan 8.230 nan 0.000 0.436 132 D N 2.464 122.996 120.400 0.220 0.000 2.739 132 D HA 0.259 4.949 4.640 0.084 0.000 0.335 132 D C -2.631 173.621 176.300 -0.079 0.000 1.216 132 D CA -1.224 52.852 54.000 0.127 0.000 0.808 132 D CB 0.884 41.826 40.800 0.237 0.000 1.121 132 D HN 0.176 nan 8.370 nan 0.000 0.499 133 P HA 0.399 nan 4.420 nan 0.000 0.279 133 P C -2.620 174.467 177.300 -0.356 0.000 1.276 133 P CA -1.302 61.379 63.100 -0.699 0.000 0.801 133 P CB 0.215 30.979 31.700 -1.560 0.000 1.127 134 P HA 0.107 nan 4.420 nan 0.000 0.269 134 P C -0.249 176.917 177.300 -0.223 0.000 1.217 134 P CA 0.455 63.323 63.100 -0.386 0.000 0.783 134 P CB 0.155 31.704 31.700 -0.251 0.000 0.898 135 F N -0.074 119.635 119.950 -0.402 0.000 2.291 135 F HA 0.224 4.800 4.527 0.082 0.000 0.305 135 F C 1.651 177.132 175.800 -0.533 0.000 1.171 135 F CA -0.648 57.028 58.000 -0.542 0.000 1.090 135 F CB 0.056 38.590 39.000 -0.778 0.000 1.436 135 F HN 0.603 nan 8.300 nan 0.000 0.509 136 H N -2.689 116.485 119.070 0.173 0.000 3.898 136 H HA -0.265 4.341 4.556 0.085 0.000 0.171 136 H C 0.320 175.669 175.328 0.036 0.000 0.920 136 H CA 0.930 57.022 56.048 0.073 0.000 1.238 136 H CB -1.941 27.862 29.762 0.069 0.000 0.997 136 H HN 0.552 nan 8.280 nan 0.000 0.380 137 F N 0.334 120.343 119.950 0.098 0.000 2.735 137 F HA 0.514 5.091 4.527 0.084 0.000 0.304 137 F C 1.431 177.247 175.800 0.027 0.000 1.119 137 F CA 0.953 58.987 58.000 0.057 0.000 1.280 137 F CB -1.215 37.810 39.000 0.041 0.000 0.994 137 F HN 0.673 nan 8.300 nan 0.000 0.520 138 N N 0.361 119.072 118.700 0.018 0.000 2.701 138 N HA -0.224 4.566 4.740 0.084 0.000 0.250 138 N C 1.242 176.747 175.510 -0.008 0.000 1.046 138 N CA 1.251 54.299 53.050 -0.003 0.000 0.733 138 N CB -2.537 35.949 38.487 -0.000 0.000 0.973 138 N HN 0.740 nan 8.380 nan 0.000 0.541 139 L N -1.784 119.424 121.223 -0.024 0.000 2.072 139 L HA 0.008 4.399 4.340 0.084 0.000 0.205 139 L C 3.157 180.007 176.870 -0.034 0.000 1.079 139 L CA 1.684 56.505 54.840 -0.032 0.000 0.752 139 L CB -0.528 41.462 42.059 -0.114 0.000 0.906 139 L HN 0.681 nan 8.230 nan 0.000 0.436 140 A N 0.425 123.198 122.820 -0.078 0.000 1.933 140 A HA -0.230 4.140 4.320 0.084 0.000 0.218 140 A C 2.410 179.995 177.584 0.002 0.000 1.175 140 A CA 2.055 54.071 52.037 -0.035 0.000 0.628 140 A CB -0.801 18.173 19.000 -0.042 0.000 0.814 140 A HN 0.450 nan 8.150 nan 0.000 0.444 141 E N -0.182 120.005 120.200 -0.022 0.000 2.077 141 E HA -0.262 4.138 4.350 0.084 0.000 0.193 141 E C 1.957 178.539 176.600 -0.030 0.000 0.989 141 E CA 1.561 57.937 56.400 -0.041 0.000 0.800 141 E CB -0.838 28.835 29.700 -0.045 0.000 0.746 141 E HN 0.860 nan 8.360 nan 0.000 0.452 142 Q N -0.491 119.311 119.800 0.003 0.000 2.084 142 Q HA -0.030 4.360 4.340 0.084 0.000 0.202 142 Q C 2.669 178.694 176.000 0.041 0.000 0.978 142 Q CA 1.424 57.240 55.803 0.021 0.000 0.844 142 Q CB -0.252 28.514 28.738 0.047 0.000 0.898 142 Q HN 0.592 nan 8.270 nan 0.000 0.426 143 A N 1.067 123.939 122.820 0.086 0.000 1.902 143 A HA -0.183 4.187 4.320 0.084 0.000 0.217 143 A C 2.014 179.638 177.584 0.067 0.000 1.181 143 A CA 1.123 53.227 52.037 0.111 0.000 0.623 143 A CB -0.514 18.625 19.000 0.232 0.000 0.818 143 A HN 0.241 nan 8.150 nan 0.000 0.443 144 I N 0.170 120.760 120.570 0.033 0.000 2.127 144 I HA -0.228 3.992 4.170 0.084 0.000 0.241 144 I C 2.837 178.880 176.117 -0.124 0.000 1.075 144 I CA 2.044 63.318 61.300 -0.043 0.000 1.334 144 I CB -1.568 36.311 38.000 -0.202 0.000 1.040 144 I HN 0.468 nan 8.210 nan 0.000 0.405 145 S N 0.966 116.593 115.700 -0.122 0.000 2.365 145 S HA -0.192 4.329 4.470 0.084 0.000 0.225 145 S C 2.172 176.756 174.600 -0.025 0.000 1.039 145 S CA 1.490 59.624 58.200 -0.109 0.000 1.033 145 S CB -0.375 62.779 63.200 -0.075 0.000 0.887 145 S HN 0.413 nan 8.310 nan 0.000 0.447 146 L N 0.694 121.933 121.223 0.028 0.000 2.056 146 L HA -0.049 4.341 4.340 0.084 0.000 0.207 146 L C 2.628 179.623 176.870 0.207 0.000 1.078 146 L CA 1.072 55.969 54.840 0.096 0.000 0.749 146 L CB -0.618 41.484 42.059 0.071 0.000 0.901 146 L HN 0.337 nan 8.230 nan 0.000 0.433 147 L N -0.913 120.415 121.223 0.176 0.000 2.013 147 L HA -0.321 4.069 4.340 0.084 0.000 0.212 147 L C 2.766 179.855 176.870 0.366 0.000 1.073 147 L CA 1.519 56.555 54.840 0.326 0.000 0.753 147 L CB -0.615 41.639 42.059 0.324 0.000 0.890 147 L HN 0.425 nan 8.230 nan 0.000 0.432 148 C N -0.562 118.856 119.300 0.198 0.000 2.453 148 C HA -0.153 4.357 4.460 0.084 0.000 0.277 148 C C 2.728 177.766 174.990 0.080 0.000 1.262 148 C CA 0.705 59.791 59.018 0.113 0.000 1.718 148 C CB -0.565 27.107 27.740 -0.115 0.000 2.031 148 C HN 0.500 nan 8.230 nan 0.000 0.480 149 E N 0.657 120.891 120.200 0.057 0.000 2.085 149 E HA -0.139 4.261 4.350 0.084 0.000 0.194 149 E C 0.817 177.439 176.600 0.037 0.000 0.994 149 E CA 0.954 57.375 56.400 0.034 0.000 0.801 149 E CB -0.006 29.712 29.700 0.030 0.000 0.743 149 E HN 0.592 nan 8.360 nan 0.000 0.453 150 N N 1.125 119.885 118.700 0.099 0.000 2.376 150 N HA -0.003 4.788 4.740 0.084 0.000 0.249 150 N C -0.538 174.788 175.510 -0.307 0.000 1.140 150 N CA 0.038 53.057 53.050 -0.051 0.000 0.870 150 N CB 0.524 39.039 38.487 0.047 0.000 1.124 150 N HN 0.097 nan 8.380 nan 0.000 0.505 151 N N -0.214 118.410 118.700 -0.127 0.000 2.725 151 N HA -0.194 4.596 4.740 0.084 0.000 0.251 151 N C -0.135 175.220 175.510 -0.258 0.000 1.031 151 N CA 0.392 53.346 53.050 -0.160 0.000 0.720 151 N CB -1.340 37.020 38.487 -0.212 0.000 0.930 151 N HN 0.428 nan 8.380 nan 0.000 0.543 152 W N -0.265 121.030 121.300 -0.008 0.000 2.704 152 W HA 0.357 5.064 4.660 0.079 0.000 0.266 152 W C 0.842 177.404 176.519 0.073 0.000 1.266 152 W CA -0.134 57.204 57.345 -0.013 0.000 1.377 152 W CB 0.292 29.820 29.460 0.113 0.000 1.082 152 W HN 0.110 nan 8.180 nan 0.000 0.608 153 L N 1.867 123.286 121.223 0.326 0.000 2.312 153 L HA 0.278 4.668 4.340 0.084 0.000 0.281 153 L C 0.357 177.301 176.870 0.123 0.000 1.070 153 L CA -0.555 54.425 54.840 0.233 0.000 0.805 153 L CB 0.748 42.934 42.059 0.211 0.000 1.174 153 L HN -0.246 nan 8.230 nan 0.000 0.434 154 K N 3.780 124.235 120.400 0.090 0.000 2.098 154 K HA 0.340 4.710 4.320 0.084 0.000 0.257 154 K C -2.290 174.318 176.600 0.013 0.000 0.999 154 K CA -1.681 54.631 56.287 0.042 0.000 0.924 154 K CB 0.489 33.009 32.500 0.034 0.000 1.028 154 K HN 0.336 nan 8.250 nan 0.000 0.466 155 P HA -0.134 nan 4.420 nan 0.000 0.264 155 P C -0.695 176.572 177.300 -0.054 0.000 1.183 155 P CA 0.393 63.484 63.100 -0.016 0.000 0.763 155 P CB 0.312 32.007 31.700 -0.009 0.000 0.807 156 N N -1.773 116.880 118.700 -0.079 0.000 2.878 156 N HA -0.176 4.614 4.740 0.084 0.000 0.247 156 N C 0.252 175.667 175.510 -0.159 0.000 1.021 156 N CA 1.307 54.281 53.050 -0.127 0.000 0.873 156 N CB -2.079 36.321 38.487 -0.145 0.000 1.128 156 N HN 0.692 nan 8.380 nan 0.000 0.571 157 A N 0.649 123.382 122.820 -0.144 0.000 2.483 157 A HA 0.446 4.816 4.320 0.084 0.000 0.238 157 A C 0.718 178.167 177.584 -0.225 0.000 1.070 157 A CA 0.115 52.061 52.037 -0.153 0.000 0.770 157 A CB 0.331 19.270 19.000 -0.101 0.000 1.008 157 A HN 0.278 nan 8.150 nan 0.000 0.497 158 L N 2.688 123.792 121.223 -0.197 0.000 2.309 158 L HA 0.443 4.833 4.340 0.084 0.000 0.282 158 L C -0.596 176.138 176.870 -0.226 0.000 1.036 158 L CA -0.620 54.112 54.840 -0.180 0.000 0.806 158 L CB 1.182 43.182 42.059 -0.099 0.000 1.220 158 L HN 0.472 nan 8.230 nan 0.000 0.429 159 I N 3.048 123.498 120.570 -0.201 0.000 2.410 159 I HA 0.230 4.450 4.170 0.084 0.000 0.286 159 I C -0.662 175.494 176.117 0.067 0.000 1.009 159 I CA -0.587 60.630 61.300 -0.139 0.000 1.111 159 I CB 1.381 39.208 38.000 -0.289 0.000 1.262 159 I HN 0.480 nan 8.210 nan 0.000 0.443 160 Y N 6.828 127.097 120.300 -0.051 0.000 2.326 160 Y HA 0.622 5.225 4.550 0.088 0.000 0.337 160 Y C -0.717 175.271 175.900 0.146 0.000 1.023 160 Y CA -0.287 57.845 58.100 0.054 0.000 1.143 160 Y CB 1.308 39.818 38.460 0.083 0.000 1.183 160 Y HN 0.315 nan 8.280 nan 0.000 0.485 161 V N 6.073 125.770 119.914 -0.361 0.000 2.760 161 V HA 0.366 4.536 4.120 0.084 0.000 0.309 161 V C -1.084 174.803 176.094 -0.345 0.000 1.077 161 V CA -1.098 61.103 62.300 -0.164 0.000 0.910 161 V CB 2.029 33.904 31.823 0.086 0.000 1.008 161 V HN 0.737 nan 8.190 nan 0.000 0.424 162 E N 1.792 121.900 120.200 -0.153 0.000 2.191 162 E HA 0.698 5.099 4.350 0.084 0.000 0.263 162 E C -0.890 175.626 176.600 -0.139 0.000 0.881 162 E CA -0.354 55.955 56.400 -0.153 0.000 0.757 162 E CB 2.492 32.254 29.700 0.103 0.000 1.147 162 E HN 0.684 nan 8.360 nan 0.000 0.414 163 T N 1.063 115.378 114.554 -0.398 0.000 2.838 163 T HA 0.421 4.821 4.350 0.084 0.000 0.292 163 T C -0.864 173.164 174.700 -1.120 0.000 1.113 163 T CA -0.535 61.178 62.100 -0.644 0.000 1.008 163 T CB 1.385 70.039 68.868 -0.357 0.000 1.259 163 T HN 0.585 nan 8.240 nan 0.000 0.520 164 E N 0.435 119.858 120.200 -1.296 0.000 2.415 164 E HA 0.393 4.793 4.350 0.084 0.000 0.263 164 E C 1.279 177.597 176.600 -0.472 0.000 0.995 164 E CA 0.361 56.190 56.400 -0.952 0.000 0.915 164 E CB -0.541 28.855 29.700 -0.508 0.000 0.951 164 E HN 0.844 nan 8.360 nan 0.000 0.449 165 K N 0.543 120.740 120.400 -0.338 0.000 2.385 165 K HA -0.181 4.189 4.320 0.084 0.000 0.202 165 K C 1.854 178.370 176.600 -0.139 0.000 1.044 165 K CA 3.027 59.192 56.287 -0.203 0.000 0.933 165 K CB -1.370 31.062 32.500 -0.114 0.000 0.744 165 K HN 0.970 nan 8.250 nan 0.000 0.479 166 D N -1.709 118.615 120.400 -0.126 0.000 2.652 166 D HA 0.363 5.053 4.640 0.084 0.000 0.261 166 D C 1.946 178.205 176.300 -0.068 0.000 1.024 166 D CA 1.632 55.584 54.000 -0.080 0.000 0.958 166 D CB -0.096 40.672 40.800 -0.054 0.000 1.113 166 D HN 0.690 nan 8.370 nan 0.000 0.471 167 K N 0.247 120.606 120.400 -0.068 0.000 2.608 167 K HA 0.376 4.746 4.320 0.084 0.000 0.209 167 K C -0.152 176.423 176.600 -0.042 0.000 1.369 167 K CA 0.606 56.864 56.287 -0.048 0.000 1.029 167 K CB -0.489 31.990 32.500 -0.034 0.000 1.139 167 K HN 0.464 nan 8.250 nan 0.000 0.623 168 P HA 0.070 nan 4.420 nan 0.000 0.213 168 P C 0.436 177.718 177.300 -0.029 0.000 1.170 168 P CA 0.211 63.285 63.100 -0.043 0.000 0.889 168 P CB -0.121 31.546 31.700 -0.057 0.000 0.782 169 L N 0.691 121.902 121.223 -0.020 0.000 2.660 169 L HA -0.018 4.372 4.340 0.084 0.000 0.272 169 L C 0.240 177.138 176.870 0.046 0.000 1.194 169 L CA 0.082 54.934 54.840 0.021 0.000 0.945 169 L CB -0.342 41.768 42.059 0.084 0.000 1.212 169 L HN -0.018 nan 8.230 nan 0.000 0.490 170 I N 2.633 123.208 120.570 0.008 0.000 2.441 170 I HA 0.178 4.398 4.170 0.084 0.000 0.295 170 I C 0.530 176.633 176.117 -0.023 0.000 0.994 170 I CA -0.161 61.142 61.300 0.007 0.000 1.144 170 I CB 2.029 40.010 38.000 -0.031 0.000 1.314 170 I HN 0.387 nan 8.210 nan 0.000 0.445 171 T N 7.676 122.263 114.554 0.055 0.000 2.751 171 T HA 0.200 4.600 4.350 0.084 0.000 0.290 171 T C -2.276 172.351 174.700 -0.123 0.000 0.919 171 T CA -0.767 61.363 62.100 0.051 0.000 1.136 171 T CB -0.217 68.799 68.868 0.247 0.000 0.875 171 T HN 0.295 nan 8.240 nan 0.000 0.532 172 P HA -0.000 nan 4.420 nan 0.000 0.266 172 P C 0.900 178.056 177.300 -0.240 0.000 1.186 172 P CA -0.093 62.711 63.100 -0.493 0.000 0.767 172 P CB 0.486 31.495 31.700 -1.153 0.000 0.820 173 E N 2.026 122.134 120.200 -0.152 0.000 2.338 173 E HA -0.194 4.206 4.350 0.084 0.000 0.197 173 E C 0.662 177.280 176.600 0.030 0.000 1.007 173 E CA 0.791 57.169 56.400 -0.038 0.000 0.849 173 E CB -0.586 29.094 29.700 -0.033 0.000 0.774 173 E HN 0.368 nan 8.360 nan 0.000 0.506 174 N N -0.142 118.579 118.700 0.036 0.000 2.314 174 N HA -0.001 4.789 4.740 0.084 0.000 0.200 174 N C -1.017 174.752 175.510 0.432 0.000 1.135 174 N CA -0.056 53.098 53.050 0.174 0.000 0.835 174 N CB -0.089 38.491 38.487 0.155 0.000 0.989 174 N HN 0.137 nan 8.380 nan 0.000 0.478 175 W N 0.529 121.836 121.300 0.012 0.000 2.719 175 W HA 0.571 5.284 4.660 0.088 0.000 0.352 175 W C -0.269 176.310 176.519 0.101 0.000 1.085 175 W CA -0.645 56.729 57.345 0.048 0.000 1.187 175 W CB 1.087 30.546 29.460 -0.001 0.000 1.417 175 W HN -0.310 nan 8.180 nan 0.000 0.557 176 T N 2.585 117.347 114.554 0.347 0.000 2.861 176 T HA 0.419 4.819 4.350 0.084 0.000 0.287 176 T C -1.201 173.655 174.700 0.259 0.000 1.003 176 T CA -0.683 61.559 62.100 0.237 0.000 0.977 176 T CB 1.679 70.613 68.868 0.109 0.000 0.996 176 T HN 0.206 nan 8.240 nan 0.000 0.448 177 L N 4.322 125.658 121.223 0.188 0.000 2.283 177 L HA 0.400 4.790 4.340 0.084 0.000 0.287 177 L C 0.523 177.378 176.870 -0.025 0.000 1.073 177 L CA -0.023 54.801 54.840 -0.027 0.000 0.822 177 L CB -0.236 41.781 42.059 -0.070 0.000 1.186 177 L HN 0.734 nan 8.230 nan 0.000 0.436 178 L N 4.319 125.528 121.223 -0.023 0.000 2.221 178 L HA 0.267 4.657 4.340 0.084 0.000 0.202 178 L C 1.026 177.964 176.870 0.113 0.000 1.074 178 L CA 0.776 55.667 54.840 0.085 0.000 0.795 178 L CB -0.656 41.533 42.059 0.217 0.000 0.960 178 L HN 0.607 nan 8.230 nan 0.000 0.458 179 K N 0.710 121.126 120.400 0.026 0.000 2.502 179 K HA 0.668 5.038 4.320 0.084 0.000 0.257 179 K C -1.081 175.470 176.600 -0.082 0.000 0.938 179 K CA -0.651 55.640 56.287 0.006 0.000 0.819 179 K CB 2.076 34.584 32.500 0.013 0.000 1.333 179 K HN 0.081 nan 8.250 nan 0.000 0.434 180 E N 0.569 120.740 120.200 -0.048 0.000 2.404 180 E HA 0.524 4.925 4.350 0.084 0.000 0.298 180 E C -1.247 175.352 176.600 -0.002 0.000 0.908 180 E CA -0.330 56.036 56.400 -0.056 0.000 0.808 180 E CB 1.028 30.678 29.700 -0.082 0.000 1.380 180 E HN 0.837 nan 8.360 nan 0.000 0.392 181 K N 1.558 121.989 120.400 0.051 0.000 2.318 181 K HA 0.689 5.060 4.320 0.084 0.000 0.249 181 K C -0.670 176.017 176.600 0.145 0.000 0.942 181 K CA -0.603 55.739 56.287 0.092 0.000 0.808 181 K CB 2.074 34.633 32.500 0.098 0.000 1.189 181 K HN 0.289 nan 8.250 nan 0.000 0.428 182 T N 2.303 116.915 114.554 0.097 0.000 2.815 182 T HA 0.512 4.912 4.350 0.084 0.000 0.289 182 T C -0.552 174.214 174.700 0.110 0.000 1.000 182 T CA -0.292 61.849 62.100 0.067 0.000 0.958 182 T CB 0.866 69.729 68.868 -0.007 0.000 0.944 182 T HN 0.814 nan 8.240 nan 0.000 0.442 183 T N 0.567 115.237 114.554 0.193 0.000 2.864 183 T HA 0.680 5.081 4.350 0.084 0.000 0.299 183 T C 1.034 175.818 174.700 0.141 0.000 1.011 183 T CA 0.109 62.311 62.100 0.170 0.000 0.975 183 T CB 1.264 70.255 68.868 0.206 0.000 0.962 183 T HN 0.886 nan 8.240 nan 0.000 0.448 184 G N 4.087 112.936 108.800 0.081 0.000 4.163 184 G HA2 -0.313 3.697 3.960 0.084 0.000 0.300 184 G HA3 -0.313 3.697 3.960 0.084 0.000 0.300 184 G C 0.617 175.542 174.900 0.042 0.000 1.488 184 G CA 0.720 45.860 45.100 0.066 0.000 1.052 184 G HN 1.600 nan 8.290 nan 0.000 0.687 185 I N -1.325 119.272 120.570 0.044 0.000 4.442 185 I HA 0.584 4.804 4.170 0.084 0.000 0.331 185 I C 0.059 176.130 176.117 -0.077 0.000 1.364 185 I CA -0.371 60.938 61.300 0.014 0.000 1.207 185 I CB 0.866 38.917 38.000 0.085 0.000 1.298 185 I HN 0.241 nan 8.210 nan 0.000 0.463 186 V N 1.531 121.376 119.914 -0.117 0.000 2.459 186 V HA 0.423 4.593 4.120 0.084 0.000 0.295 186 V C 0.159 175.881 176.094 -0.621 0.000 1.029 186 V CA -0.326 61.734 62.300 -0.401 0.000 0.874 186 V CB 1.537 33.103 31.823 -0.428 0.000 0.985 186 V HN 0.223 nan 8.190 nan 0.000 0.438 187 S N 3.980 119.302 115.700 -0.630 0.000 2.429 187 S HA 0.649 5.170 4.470 0.084 0.000 0.302 187 S C -1.002 173.240 174.600 -0.597 0.000 1.115 187 S CA -0.303 57.620 58.200 -0.462 0.000 1.095 187 S CB 0.316 63.340 63.200 -0.294 0.000 0.987 187 S HN 0.535 nan 8.310 nan 0.000 0.474 188 Y N 2.374 122.596 120.300 -0.129 0.000 2.331 188 Y HA 0.585 5.185 4.550 0.083 0.000 0.338 188 Y C 0.804 176.562 175.900 -0.237 0.000 0.992 188 Y CA -0.802 57.176 58.100 -0.203 0.000 1.121 188 Y CB 1.050 39.449 38.460 -0.101 0.000 1.184 188 Y HN 0.407 nan 8.280 nan 0.000 0.469 189 R N 2.354 122.717 120.500 -0.228 0.000 2.795 189 R HA 0.712 5.102 4.340 0.084 0.000 0.275 189 R C -2.000 174.132 176.300 -0.280 0.000 0.981 189 R CA -1.346 54.595 56.100 -0.266 0.000 0.917 189 R CB 2.601 32.706 30.300 -0.325 0.000 1.202 189 R HN 0.509 nan 8.270 nan 0.000 0.469 190 L N 2.351 123.411 121.223 -0.272 0.000 2.404 190 L HA 0.462 4.852 4.340 0.084 0.000 0.272 190 L C -1.723 175.037 176.870 -0.183 0.000 0.980 190 L CA -0.440 54.332 54.840 -0.113 0.000 0.836 190 L CB 1.190 43.250 42.059 0.001 0.000 1.238 190 L HN 0.509 nan 8.230 nan 0.000 0.408 191 Y N 2.309 122.594 120.300 -0.025 0.000 2.567 191 Y HA 0.662 5.261 4.550 0.082 0.000 0.333 191 Y C -0.040 175.727 175.900 -0.222 0.000 1.106 191 Y CA -0.482 57.581 58.100 -0.061 0.000 1.157 191 Y CB 1.685 40.143 38.460 -0.004 0.000 1.277 191 Y HN 0.506 nan 8.280 nan 0.000 0.490 192 Q N 1.678 121.450 119.800 -0.046 0.000 2.337 192 Q HA 0.278 4.668 4.340 0.084 0.000 0.270 192 Q C -1.412 174.398 176.000 -0.317 0.000 1.043 192 Q CA -1.015 54.673 55.803 -0.193 0.000 0.794 192 Q CB 1.432 30.113 28.738 -0.095 0.000 1.281 192 Q HN 0.722 nan 8.270 nan 0.000 0.446 193 N N 2.724 121.154 118.700 -0.450 0.000 2.402 193 N HA 0.257 5.047 4.740 0.084 0.000 0.259 193 N C -1.259 174.203 175.510 -0.081 0.000 1.167 193 N CA 0.188 53.029 53.050 -0.349 0.000 0.949 193 N CB 0.515 38.835 38.487 -0.278 0.000 1.212 193 N HN 0.500 nan 8.380 nan 0.000 0.493 194 L N 0.746 121.989 121.223 0.033 0.000 2.387 194 L HA 0.854 5.244 4.340 0.084 0.000 0.259 194 L C 0.513 177.427 176.870 0.072 0.000 1.050 194 L CA -0.239 54.624 54.840 0.038 0.000 0.922 194 L CB -0.511 41.570 42.059 0.036 0.000 1.280 194 L HN 0.752 nan 8.230 nan 0.000 0.449 195 E N 0.000 120.236 120.200 0.060 0.000 2.725 195 E HA 0.000 4.400 4.350 0.084 0.000 0.291 195 E CA 0.000 56.436 56.400 0.060 0.000 0.976 195 E CB 0.000 29.748 29.700 0.081 0.000 0.812 195 E HN 0.000 nan 8.360 nan 0.000 0.440