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 2fr5_1_B DATA FIRST_RESID 11 DATA SEQUENCE EPEHVQRLLL SSREAKKSAY CPYSRFPVGA ALLTGDGRIF SGCNIENACY DATA SEQUENCE PLGVCAERTA IQKAISEGYK DFRAIAISSD LQEEFISPCG ACRQVMREFG DATA SEQUENCE TDWAVYMTKP DGTFVVRTVQ ELLPASFGPE DLQK 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 E HA 0.000 nan 4.350 nan 0.000 0.291 11 E C 0.000 176.645 176.600 0.076 0.000 1.382 11 E CA 0.000 56.471 56.400 0.119 0.000 0.976 11 E CB 0.000 29.797 29.700 0.162 0.000 0.812 12 P HA -0.301 nan 4.420 nan 0.000 0.217 12 P C 1.210 178.500 177.300 -0.017 0.000 1.151 12 P CA 1.351 64.467 63.100 0.027 0.000 0.849 12 P CB 0.397 32.114 31.700 0.029 0.000 0.787 13 E N 0.306 120.467 120.200 -0.065 0.000 2.038 13 E HA -0.247 4.102 4.350 -0.000 0.000 0.195 13 E C 1.984 178.510 176.600 -0.123 0.000 1.000 13 E CA 1.595 57.916 56.400 -0.131 0.000 0.803 13 E CB -0.791 28.769 29.700 -0.233 0.000 0.750 13 E HN 0.390 nan 8.360 nan 0.000 0.448 14 H N -0.497 118.545 119.070 -0.047 0.000 2.357 14 H HA -0.068 4.487 4.556 -0.001 0.000 0.301 14 H C 2.317 177.569 175.328 -0.127 0.000 1.082 14 H CA 1.376 57.381 56.048 -0.071 0.000 1.342 14 H CB 0.248 29.983 29.762 -0.046 0.000 1.389 14 H HN 0.013 nan 8.280 nan 0.000 0.511 15 V N 0.840 120.739 119.914 -0.025 0.000 2.287 15 V HA -0.285 3.835 4.120 -0.000 0.000 0.248 15 V C 2.244 178.209 176.094 -0.215 0.000 1.053 15 V CA 1.675 63.843 62.300 -0.220 0.000 1.027 15 V CB -0.352 31.363 31.823 -0.180 0.000 0.646 15 V HN 0.482 nan 8.190 nan 0.000 0.447 16 Q N -0.259 119.479 119.800 -0.105 0.000 2.046 16 Q HA -0.136 4.204 4.340 -0.000 0.000 0.200 16 Q C 2.388 178.340 176.000 -0.080 0.000 0.975 16 Q CA 1.335 57.092 55.803 -0.076 0.000 0.836 16 Q CB -0.521 28.198 28.738 -0.033 0.000 0.896 16 Q HN 0.545 nan 8.270 nan 0.000 0.428 17 R N 0.262 120.722 120.500 -0.067 0.000 2.091 17 R HA -0.139 4.201 4.340 -0.000 0.000 0.238 17 R C 2.346 178.598 176.300 -0.079 0.000 1.136 17 R CA 0.971 57.036 56.100 -0.058 0.000 0.959 17 R CB -0.519 29.762 30.300 -0.032 0.000 0.856 17 R HN 0.172 nan 8.270 nan 0.000 0.437 18 L N 1.125 122.283 121.223 -0.109 0.000 2.017 18 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 18 L C 2.219 178.992 176.870 -0.160 0.000 1.073 18 L CA 1.556 56.309 54.840 -0.145 0.000 0.745 18 L CB -0.458 41.474 42.059 -0.212 0.000 0.894 18 L HN 0.120 nan 8.230 nan 0.000 0.432 19 L N -1.569 119.531 121.223 -0.205 0.000 2.046 19 L HA -0.231 4.109 4.340 -0.000 0.000 0.208 19 L C 2.439 179.261 176.870 -0.081 0.000 1.077 19 L CA 0.952 55.693 54.840 -0.164 0.000 0.747 19 L CB -0.637 41.314 42.059 -0.180 0.000 0.896 19 L HN 0.300 nan 8.230 nan 0.000 0.432 20 L N -0.885 120.297 121.223 -0.068 0.000 2.093 20 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 20 L C 2.779 179.622 176.870 -0.046 0.000 1.085 20 L CA 1.635 56.449 54.840 -0.044 0.000 0.755 20 L CB -0.423 41.613 42.059 -0.038 0.000 0.904 20 L HN 0.178 nan 8.230 nan 0.000 0.435 21 S N -1.213 114.453 115.700 -0.058 0.000 2.370 21 S HA -0.212 4.258 4.470 -0.000 0.000 0.226 21 S C 2.321 176.894 174.600 -0.045 0.000 1.033 21 S CA 1.757 59.924 58.200 -0.055 0.000 1.011 21 S CB -0.494 62.665 63.200 -0.068 0.000 0.852 21 S HN 0.760 nan 8.310 nan 0.000 0.457 22 S N 1.136 116.807 115.700 -0.048 0.000 2.368 22 S HA -0.099 4.371 4.470 -0.000 0.000 0.225 22 S C 2.052 176.636 174.600 -0.027 0.000 1.030 22 S CA 1.094 59.274 58.200 -0.034 0.000 0.999 22 S CB -0.661 62.518 63.200 -0.034 0.000 0.844 22 S HN 0.584 nan 8.310 nan 0.000 0.459 23 R N 0.937 121.420 120.500 -0.027 0.000 2.073 23 R HA -0.075 4.265 4.340 -0.000 0.000 0.234 23 R C 2.558 178.842 176.300 -0.027 0.000 1.134 23 R CA 1.688 57.774 56.100 -0.024 0.000 0.952 23 R CB -0.350 29.941 30.300 -0.016 0.000 0.850 23 R HN 0.532 nan 8.270 nan 0.000 0.433 24 E N 0.243 120.427 120.200 -0.027 0.000 2.110 24 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 24 E C 1.617 178.203 176.600 -0.023 0.000 0.988 24 E CA 1.561 57.946 56.400 -0.026 0.000 0.804 24 E CB -0.149 29.534 29.700 -0.028 0.000 0.745 24 E HN 0.398 nan 8.360 nan 0.000 0.458 25 A N 0.797 123.604 122.820 -0.023 0.000 1.978 25 A HA -0.228 4.092 4.320 -0.000 0.000 0.220 25 A C 2.123 179.698 177.584 -0.015 0.000 1.170 25 A CA 1.774 53.802 52.037 -0.015 0.000 0.636 25 A CB -0.589 18.404 19.000 -0.012 0.000 0.810 25 A HN 0.252 nan 8.150 nan 0.000 0.448 26 K N 0.123 120.507 120.400 -0.026 0.000 2.152 26 K HA -0.179 4.141 4.320 -0.000 0.000 0.206 26 K C 1.765 178.345 176.600 -0.035 0.000 1.048 26 K CA 1.648 57.912 56.287 -0.039 0.000 0.933 26 K CB -0.150 32.314 32.500 -0.059 0.000 0.721 26 K HN 0.505 nan 8.250 nan 0.000 0.447 27 K N -0.331 120.053 120.400 -0.026 0.000 2.209 27 K HA -0.056 4.264 4.320 -0.000 0.000 0.204 27 K C 1.671 178.267 176.600 -0.007 0.000 1.048 27 K CA 1.312 57.587 56.287 -0.020 0.000 0.940 27 K CB 0.101 32.591 32.500 -0.018 0.000 0.729 27 K HN 0.013 nan 8.250 nan 0.000 0.451 28 S N 0.557 116.259 115.700 0.002 0.000 2.548 28 S HA 0.155 4.625 4.470 -0.000 0.000 0.215 28 S C 0.432 175.058 174.600 0.044 0.000 0.976 28 S CA -0.278 57.934 58.200 0.021 0.000 0.908 28 S CB 0.279 63.490 63.200 0.019 0.000 0.781 28 S HN 0.349 nan 8.310 nan 0.000 0.519 29 A N 1.645 124.482 122.820 0.028 0.000 2.587 29 A HA 0.125 4.444 4.320 -0.000 0.000 0.235 29 A C -0.357 177.281 177.584 0.089 0.000 1.044 29 A CA 0.438 52.502 52.037 0.045 0.000 0.754 29 A CB -0.353 18.644 19.000 -0.004 0.000 0.968 29 A HN 0.475 nan 8.150 nan 0.000 0.509 30 Y N 3.247 123.543 120.300 -0.006 0.000 2.593 30 Y HA 0.431 4.980 4.550 -0.000 0.000 0.331 30 Y C 0.308 176.206 175.900 -0.003 0.000 0.986 30 Y CA -1.059 57.036 58.100 -0.009 0.000 1.262 30 Y CB 0.912 39.377 38.460 0.008 0.000 1.098 30 Y HN 0.868 nan 8.280 nan 0.000 0.506 31 C N 5.631 124.703 119.300 -0.381 0.000 3.370 31 C HA 0.394 4.854 4.460 -0.000 0.000 0.190 31 C C -1.825 172.930 174.990 -0.392 0.000 1.647 31 C CA -1.413 57.425 59.018 -0.299 0.000 1.277 31 C CB -0.189 27.494 27.740 -0.094 0.000 2.037 31 C HN 0.621 nan 8.230 nan 0.000 0.537 32 P HA -0.085 nan 4.420 nan 0.000 0.226 32 P C 0.827 177.786 177.300 -0.569 0.000 1.153 32 P CA 1.380 64.088 63.100 -0.653 0.000 0.777 32 P CB 0.047 31.221 31.700 -0.876 0.000 0.794 33 Y N 0.916 121.104 120.300 -0.187 0.000 2.262 33 Y HA -0.052 4.498 4.550 -0.000 0.000 0.295 33 Y C 2.943 178.771 175.900 -0.121 0.000 1.121 33 Y CA 1.405 59.430 58.100 -0.126 0.000 1.144 33 Y CB -0.935 37.394 38.460 -0.218 0.000 1.043 33 Y HN 0.015 nan 8.280 nan 0.000 0.528 34 S N 0.129 115.815 115.700 -0.024 0.000 2.470 34 S HA -0.012 4.458 4.470 -0.000 0.000 0.225 34 S C 0.939 175.568 174.600 0.048 0.000 1.006 34 S CA 0.101 58.301 58.200 0.001 0.000 0.934 34 S CB -0.327 62.875 63.200 0.004 0.000 0.778 34 S HN 0.396 nan 8.310 nan 0.000 0.517 35 R N -0.340 120.159 120.500 -0.001 0.000 3.627 35 R HA -0.179 4.161 4.340 -0.000 0.000 0.281 35 R C -0.970 175.380 176.300 0.083 0.000 1.140 35 R CA 0.874 56.974 56.100 -0.000 0.000 0.761 35 R CB -2.571 27.725 30.300 -0.006 0.000 1.181 35 R HN 0.581 nan 8.270 nan 0.000 0.472 36 F N 2.027 121.939 119.950 -0.064 0.000 2.451 36 F HA 0.393 4.920 4.527 -0.000 0.000 0.367 36 F C -2.121 173.657 175.800 -0.038 0.000 1.100 36 F CA -2.619 55.355 58.000 -0.042 0.000 1.171 36 F CB 1.041 40.020 39.000 -0.035 0.000 1.405 36 F HN -0.169 nan 8.300 nan 0.000 0.482 37 P HA 0.271 nan 4.420 nan 0.000 0.275 37 P C -1.176 175.943 177.300 -0.300 0.000 1.227 37 P CA -0.084 62.890 63.100 -0.210 0.000 0.781 37 P CB 2.105 33.708 31.700 -0.161 0.000 0.906 38 V N 2.168 122.004 119.914 -0.131 0.000 2.686 38 V HA 0.709 4.829 4.120 -0.000 0.000 0.306 38 V C 0.521 176.594 176.094 -0.036 0.000 1.065 38 V CA -0.551 61.696 62.300 -0.088 0.000 0.894 38 V CB 2.129 33.963 31.823 0.019 0.000 1.004 38 V HN 0.797 nan 8.190 nan 0.000 0.424 39 G N 2.060 110.840 108.800 -0.034 0.000 2.453 39 G HA2 0.891 4.850 3.960 -0.000 0.000 0.323 39 G HA3 0.891 4.850 3.960 -0.000 0.000 0.323 39 G C -0.895 174.005 174.900 -0.001 0.000 1.198 39 G CA -0.276 44.815 45.100 -0.015 0.000 0.959 39 G HN 1.236 nan 8.290 nan 0.000 0.482 40 A N -0.530 122.292 122.820 0.002 0.000 2.572 40 A HA 0.972 5.292 4.320 -0.000 0.000 0.295 40 A C -0.601 176.981 177.584 -0.004 0.000 1.072 40 A CA -0.146 51.894 52.037 0.006 0.000 0.691 40 A CB 1.793 20.803 19.000 0.018 0.000 1.291 40 A HN 2.221 nan 8.150 nan 0.000 0.404 41 A N 0.982 123.796 122.820 -0.010 0.000 2.455 41 A HA 0.707 5.027 4.320 -0.000 0.000 0.300 41 A C -1.234 176.342 177.584 -0.014 0.000 1.040 41 A CA -0.322 51.702 52.037 -0.021 0.000 0.697 41 A CB 1.121 20.092 19.000 -0.047 0.000 1.265 41 A HN 1.889 nan 8.150 nan 0.000 0.407 42 L N 2.866 124.079 121.223 -0.016 0.000 2.346 42 L HA 0.852 5.192 4.340 -0.000 0.000 0.276 42 L C -1.605 175.252 176.870 -0.022 0.000 1.006 42 L CA -1.048 53.780 54.840 -0.019 0.000 0.817 42 L CB 1.552 43.516 42.059 -0.158 0.000 1.272 42 L HN 0.748 nan 8.230 nan 0.000 0.421 43 L N 4.543 125.768 121.223 0.004 0.000 2.296 43 L HA 0.524 4.864 4.340 -0.000 0.000 0.286 43 L C 0.298 177.185 176.870 0.028 0.000 1.023 43 L CA 0.194 55.014 54.840 -0.034 0.000 0.812 43 L CB 1.688 43.703 42.059 -0.073 0.000 1.223 43 L HN 0.822 nan 8.230 nan 0.000 0.421 44 T N 1.099 115.673 114.554 0.033 0.000 2.847 44 T HA 0.411 4.761 4.350 -0.000 0.000 0.279 44 T C 1.297 176.014 174.700 0.029 0.000 0.984 44 T CA -0.156 62.023 62.100 0.132 0.000 0.988 44 T CB 1.160 70.159 68.868 0.219 0.000 1.040 44 T HN 0.707 nan 8.240 nan 0.000 0.528 45 G N 0.810 109.634 108.800 0.040 0.000 2.469 45 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.220 45 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.220 45 G C 1.072 175.975 174.900 0.005 0.000 1.136 45 G CA 1.075 46.177 45.100 0.002 0.000 0.759 45 G HN 0.969 nan 8.290 nan 0.000 0.562 46 D N -0.809 119.620 120.400 0.048 0.000 2.342 46 D HA 0.241 4.881 4.640 -0.000 0.000 0.221 46 D C 1.561 177.875 176.300 0.023 0.000 1.101 46 D CA 0.654 54.687 54.000 0.055 0.000 0.837 46 D CB -0.295 40.569 40.800 0.107 0.000 0.938 46 D HN 0.540 nan 8.370 nan 0.000 0.508 47 G N 0.916 109.672 108.800 -0.074 0.000 2.176 47 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.232 47 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.232 47 G C 0.304 175.138 174.900 -0.110 0.000 0.986 47 G CA -0.027 44.980 45.100 -0.155 0.000 0.643 47 G HN 0.573 nan 8.290 nan 0.000 0.522 48 R N 0.269 120.692 120.500 -0.128 0.000 2.490 48 R HA 0.637 4.977 4.340 -0.000 0.000 0.280 48 R C 0.040 176.145 176.300 -0.326 0.000 1.077 48 R CA -0.268 55.666 56.100 -0.278 0.000 1.065 48 R CB 0.207 30.238 30.300 -0.448 0.000 1.003 48 R HN 0.255 nan 8.270 nan 0.000 0.470 49 I N 4.534 124.853 120.570 -0.419 0.000 2.404 49 I HA 0.296 4.466 4.170 -0.000 0.000 0.293 49 I C -0.912 174.872 176.117 -0.555 0.000 0.992 49 I CA -0.566 60.535 61.300 -0.331 0.000 1.149 49 I CB 1.344 39.228 38.000 -0.194 0.000 1.315 49 I HN 0.485 nan 8.210 nan 0.000 0.446 50 F N 3.931 123.774 119.950 -0.178 0.000 2.495 50 F HA 0.491 5.018 4.527 -0.001 0.000 0.327 50 F C 0.501 176.226 175.800 -0.124 0.000 1.103 50 F CA -0.450 57.455 58.000 -0.159 0.000 0.949 50 F CB 2.102 40.987 39.000 -0.192 0.000 1.142 50 F HN 0.423 nan 8.300 nan 0.000 0.457 51 S N 1.265 117.009 115.700 0.073 0.000 2.689 51 S HA 1.020 5.489 4.470 -0.000 0.000 0.306 51 S C -0.411 174.210 174.600 0.036 0.000 1.104 51 S CA -0.627 57.589 58.200 0.026 0.000 0.973 51 S CB 2.099 65.293 63.200 -0.010 0.000 1.121 51 S HN 1.035 nan 8.310 nan 0.000 0.523 52 G N -1.053 107.758 108.800 0.019 0.000 2.608 52 G HA2 0.614 4.574 3.960 -0.000 0.000 0.291 52 G HA3 0.614 4.574 3.960 -0.000 0.000 0.291 52 G C -0.917 173.995 174.900 0.019 0.000 1.425 52 G CA -0.209 44.903 45.100 0.021 0.000 0.787 52 G HN 1.780 nan 8.290 nan 0.000 0.484 53 C N -0.285 119.032 119.300 0.028 0.000 3.241 53 C HA 0.840 5.300 4.460 -0.000 0.000 0.312 53 C C -0.243 174.777 174.990 0.050 0.000 1.350 53 C CA -1.451 57.586 59.018 0.031 0.000 1.415 53 C CB 1.272 29.030 27.740 0.029 0.000 1.770 53 C HN 1.040 nan 8.230 nan 0.000 0.466 54 N N 0.547 119.281 118.700 0.055 0.000 2.508 54 N HA 0.472 5.212 4.740 -0.000 0.000 0.264 54 N C -1.027 174.548 175.510 0.109 0.000 1.216 54 N CA -0.150 52.946 53.050 0.077 0.000 0.943 54 N CB 0.444 38.980 38.487 0.082 0.000 1.113 54 N HN 0.858 nan 8.380 nan 0.000 0.447 55 I N 0.327 120.978 120.570 0.135 0.000 2.517 55 I HA 0.156 4.326 4.170 -0.000 0.000 0.280 55 I C 0.005 176.272 176.117 0.250 0.000 1.061 55 I CA -0.484 60.952 61.300 0.225 0.000 1.091 55 I CB 1.347 39.440 38.000 0.155 0.000 1.205 55 I HN 0.425 nan 8.210 nan 0.000 0.459 56 E N 4.518 124.913 120.200 0.325 0.000 2.342 56 E HA 0.334 4.683 4.350 -0.000 0.000 0.257 56 E C -0.527 176.307 176.600 0.391 0.000 1.150 56 E CA -0.621 55.932 56.400 0.256 0.000 0.926 56 E CB 1.317 31.130 29.700 0.188 0.000 1.074 56 E HN 0.431 nan 8.360 nan 0.000 0.449 57 N N -0.605 118.230 118.700 0.225 0.000 2.229 57 N HA 0.203 4.942 4.740 -0.000 0.000 0.298 57 N C 0.037 175.474 175.510 -0.122 0.000 1.114 57 N CA -0.070 53.091 53.050 0.186 0.000 0.776 57 N CB 1.845 40.398 38.487 0.111 0.000 1.501 57 N HN 0.467 nan 8.380 nan 0.000 0.474 58 A N 1.891 124.635 122.820 -0.127 0.000 1.927 58 A HA -0.129 4.190 4.320 -0.000 0.000 0.220 58 A C 1.257 178.728 177.584 -0.188 0.000 1.185 58 A CA 1.112 52.927 52.037 -0.370 0.000 0.639 58 A CB -0.660 18.334 19.000 -0.010 0.000 0.820 58 A HN 0.651 nan 8.150 nan 0.000 0.451 59 C N 0.054 119.323 119.300 -0.052 0.000 2.383 59 C HA 0.468 4.928 4.460 -0.000 0.000 0.350 59 C C 1.451 176.494 174.990 0.088 0.000 1.173 59 C CA -0.790 58.223 59.018 -0.008 0.000 1.645 59 C CB -2.377 25.361 27.740 -0.003 0.000 2.221 59 C HN 0.623 nan 8.230 nan 0.000 0.528 60 Y N 3.909 124.121 120.300 -0.147 0.000 2.102 60 Y HA -0.152 4.398 4.550 -0.000 0.000 0.280 60 Y C -0.001 175.872 175.900 -0.044 0.000 1.178 60 Y CA 1.307 59.342 58.100 -0.108 0.000 1.146 60 Y CB -1.040 37.367 38.460 -0.089 0.000 0.968 60 Y HN 0.583 nan 8.280 nan 0.000 0.504 61 P HA -0.166 nan 4.420 nan 0.000 0.223 61 P C 0.780 178.113 177.300 0.055 0.000 1.144 61 P CA 1.392 64.535 63.100 0.071 0.000 0.783 61 P CB -0.091 31.636 31.700 0.045 0.000 0.771 62 L N -2.206 119.052 121.223 0.058 0.000 2.592 62 L HA 0.208 4.548 4.340 -0.000 0.000 0.227 62 L C 1.444 178.353 176.870 0.065 0.000 1.127 62 L CA -0.470 54.402 54.840 0.054 0.000 0.884 62 L CB -0.600 41.488 42.059 0.049 0.000 1.065 62 L HN -0.018 nan 8.230 nan 0.000 0.457 63 G N -0.131 108.707 108.800 0.065 0.000 2.651 63 G HA2 0.335 4.295 3.960 -0.000 0.000 0.260 63 G HA3 0.335 4.295 3.960 -0.000 0.000 0.260 63 G C -0.937 174.003 174.900 0.066 0.000 1.216 63 G CA -0.105 45.039 45.100 0.075 0.000 0.913 63 G HN -0.101 nan 8.290 nan 0.000 0.535 64 V N -0.944 119.015 119.914 0.074 0.000 2.925 64 V HA 0.497 4.617 4.120 -0.000 0.000 0.311 64 V C -0.123 176.011 176.094 0.068 0.000 1.104 64 V CA -0.913 61.426 62.300 0.065 0.000 0.954 64 V CB 1.557 33.417 31.823 0.062 0.000 1.022 64 V HN 0.992 nan 8.190 nan 0.000 0.427 65 C N 3.849 123.187 119.300 0.063 0.000 2.520 65 C HA 0.571 5.031 4.460 -0.000 0.000 0.376 65 C C 2.094 177.120 174.990 0.060 0.000 1.268 65 C CA 0.292 59.349 59.018 0.066 0.000 2.414 65 C CB 0.875 28.654 27.740 0.064 0.000 2.521 65 C HN 1.126 nan 8.230 nan 0.000 0.618 66 A N 1.053 123.908 122.820 0.059 0.000 1.908 66 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 66 A C 1.880 179.486 177.584 0.037 0.000 1.181 66 A CA 2.020 54.083 52.037 0.044 0.000 0.627 66 A CB -0.533 18.489 19.000 0.037 0.000 0.818 66 A HN 0.941 nan 8.150 nan 0.000 0.445 67 E N -0.246 119.980 120.200 0.043 0.000 2.077 67 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 67 E C 2.224 178.847 176.600 0.040 0.000 0.989 67 E CA 1.405 57.829 56.400 0.040 0.000 0.800 67 E CB -0.208 29.520 29.700 0.046 0.000 0.746 67 E HN 0.614 nan 8.360 nan 0.000 0.452 68 R N -0.026 120.505 120.500 0.052 0.000 2.090 68 R HA -0.002 4.338 4.340 -0.000 0.000 0.228 68 R C 2.304 178.622 176.300 0.030 0.000 1.110 68 R CA 1.519 57.653 56.100 0.057 0.000 0.973 68 R CB -0.417 29.926 30.300 0.072 0.000 0.869 68 R HN 0.130 nan 8.270 nan 0.000 0.440 69 T N 1.223 115.794 114.554 0.028 0.000 2.684 69 T HA -0.203 4.147 4.350 -0.000 0.000 0.267 69 T C 1.999 176.694 174.700 -0.009 0.000 1.036 69 T CA 1.645 63.755 62.100 0.017 0.000 1.148 69 T CB -0.291 68.594 68.868 0.029 0.000 0.863 69 T HN 0.393 nan 8.240 nan 0.000 0.436 70 A N 1.047 123.859 122.820 -0.013 0.000 1.858 70 A HA -0.027 4.293 4.320 -0.000 0.000 0.216 70 A C 2.321 179.821 177.584 -0.139 0.000 1.190 70 A CA 1.337 53.351 52.037 -0.038 0.000 0.617 70 A CB -0.828 18.158 19.000 -0.023 0.000 0.827 70 A HN 0.517 nan 8.150 nan 0.000 0.443 71 I N -0.591 119.886 120.570 -0.155 0.000 2.179 71 I HA -0.338 3.832 4.170 -0.000 0.000 0.242 71 I C 2.810 178.806 176.117 -0.202 0.000 1.088 71 I CA 1.745 62.885 61.300 -0.266 0.000 1.357 71 I CB -0.457 37.483 38.000 -0.100 0.000 1.051 71 I HN 0.428 nan 8.210 nan 0.000 0.409 72 Q N 0.581 120.325 119.800 -0.093 0.000 2.124 72 Q HA -0.220 4.120 4.340 -0.000 0.000 0.202 72 Q C 2.207 178.134 176.000 -0.122 0.000 0.977 72 Q CA 1.468 57.231 55.803 -0.066 0.000 0.850 72 Q CB -0.068 28.668 28.738 -0.003 0.000 0.901 72 Q HN 0.427 nan 8.270 nan 0.000 0.429 73 K N 0.282 120.593 120.400 -0.148 0.000 2.026 73 K HA -0.133 4.187 4.320 -0.000 0.000 0.208 73 K C 2.152 178.459 176.600 -0.488 0.000 1.048 73 K CA 1.200 57.372 56.287 -0.192 0.000 0.929 73 K CB -0.234 32.222 32.500 -0.074 0.000 0.713 73 K HN 0.165 nan 8.250 nan 0.000 0.439 74 A N 1.648 124.018 122.820 -0.750 0.000 1.883 74 A HA -0.180 4.139 4.320 -0.000 0.000 0.217 74 A C 2.086 179.402 177.584 -0.446 0.000 1.186 74 A CA 1.402 52.727 52.037 -1.186 0.000 0.624 74 A CB -0.567 17.975 19.000 -0.763 0.000 0.822 74 A HN 0.137 nan 8.150 nan 0.000 0.444 75 I N 1.053 121.481 120.570 -0.236 0.000 2.226 75 I HA -0.206 3.964 4.170 -0.000 0.000 0.245 75 I C 2.810 178.863 176.117 -0.107 0.000 1.100 75 I CA 2.032 63.245 61.300 -0.145 0.000 1.374 75 I CB -1.407 36.493 38.000 -0.167 0.000 1.057 75 I HN 0.553 nan 8.210 nan 0.000 0.413 76 S N 0.313 115.945 115.700 -0.114 0.000 2.442 76 S HA -0.149 4.321 4.470 -0.000 0.000 0.236 76 S C 1.494 176.072 174.600 -0.036 0.000 1.007 76 S CA 0.924 59.088 58.200 -0.061 0.000 0.965 76 S CB -0.431 62.739 63.200 -0.050 0.000 0.773 76 S HN 0.555 nan 8.310 nan 0.000 0.504 77 E N 0.426 120.600 120.200 -0.044 0.000 2.476 77 E HA 0.336 4.686 4.350 -0.000 0.000 0.196 77 E C 0.897 177.563 176.600 0.111 0.000 1.029 77 E CA 0.142 56.595 56.400 0.089 0.000 0.896 77 E CB 0.305 30.120 29.700 0.191 0.000 1.012 77 E HN 0.688 nan 8.360 nan 0.000 0.475 78 G N 1.068 109.861 108.800 -0.012 0.000 2.134 78 G HA2 -0.256 3.703 3.960 -0.000 0.000 0.209 78 G HA3 -0.256 3.703 3.960 -0.000 0.000 0.209 78 G C -0.542 174.179 174.900 -0.299 0.000 0.993 78 G CA -0.418 44.587 45.100 -0.159 0.000 0.669 78 G HN 0.199 nan 8.290 nan 0.000 0.519 79 Y N 0.010 120.234 120.300 -0.125 0.000 2.328 79 Y HA 0.622 5.172 4.550 -0.000 0.000 0.337 79 Y C 1.142 176.887 175.900 -0.258 0.000 0.966 79 Y CA -0.739 57.297 58.100 -0.108 0.000 1.136 79 Y CB 1.871 40.356 38.460 0.042 0.000 1.170 79 Y HN 0.037 nan 8.280 nan 0.000 0.470 80 K N 0.776 120.949 120.400 -0.378 0.000 2.477 80 K HA 0.082 4.402 4.320 -0.000 0.000 0.208 80 K C -0.702 175.179 176.600 -1.199 0.000 1.117 80 K CA -0.070 55.688 56.287 -0.881 0.000 1.039 80 K CB 0.825 33.068 32.500 -0.427 0.000 0.937 80 K HN 0.434 nan 8.250 nan 0.000 0.570 81 D N 0.677 120.585 120.400 -0.819 0.000 2.454 81 D HA 0.169 4.809 4.640 -0.000 0.000 0.225 81 D C -1.177 174.847 176.300 -0.459 0.000 1.081 81 D CA -0.463 53.193 54.000 -0.573 0.000 0.864 81 D CB 0.269 40.926 40.800 -0.238 0.000 1.040 81 D HN -0.193 nan 8.370 nan 0.000 0.517 82 F N 2.281 121.962 119.950 -0.449 0.000 2.469 82 F HA 0.502 5.028 4.527 -0.000 0.000 0.332 82 F C 1.689 177.229 175.800 -0.432 0.000 1.103 82 F CA -1.055 56.587 58.000 -0.597 0.000 0.979 82 F CB 1.743 39.985 39.000 -1.264 0.000 1.137 82 F HN 0.254 nan 8.300 nan 0.000 0.463 83 R N 1.305 121.856 120.500 0.084 0.000 2.195 83 R HA 0.628 4.968 4.340 -0.000 0.000 0.197 83 R C -0.169 176.382 176.300 0.419 0.000 0.990 83 R CA 0.410 56.626 56.100 0.194 0.000 1.048 83 R CB 0.603 30.959 30.300 0.094 0.000 0.997 83 R HN 0.671 nan 8.270 nan 0.000 0.502 84 A N 0.726 123.826 122.820 0.466 0.000 2.608 84 A HA 0.585 4.904 4.320 -0.000 0.000 0.292 84 A C -1.797 176.050 177.584 0.439 0.000 1.066 84 A CA -0.593 51.741 52.037 0.496 0.000 0.676 84 A CB 1.485 20.687 19.000 0.337 0.000 1.277 84 A HN 0.139 nan 8.150 nan 0.000 0.413 85 I N 0.528 121.302 120.570 0.340 0.000 2.656 85 I HA 0.726 4.896 4.170 -0.000 0.000 0.292 85 I C -0.294 175.904 176.117 0.135 0.000 1.144 85 I CA -0.619 60.799 61.300 0.197 0.000 1.038 85 I CB 1.857 39.975 38.000 0.197 0.000 1.244 85 I HN 1.093 nan 8.210 nan 0.000 0.420 86 A N 8.004 130.854 122.820 0.050 0.000 2.337 86 A HA 0.869 5.188 4.320 -0.000 0.000 0.329 86 A C -1.070 176.529 177.584 0.025 0.000 1.146 86 A CA -0.553 51.500 52.037 0.026 0.000 0.800 86 A CB 1.027 19.962 19.000 -0.109 0.000 1.220 86 A HN 0.625 nan 8.150 nan 0.000 0.472 87 I N 1.654 122.253 120.570 0.048 0.000 2.545 87 I HA 0.517 4.686 4.170 -0.000 0.000 0.292 87 I C 0.107 176.257 176.117 0.056 0.000 1.040 87 I CA -0.486 60.843 61.300 0.048 0.000 1.068 87 I CB 2.424 40.461 38.000 0.062 0.000 1.251 87 I HN 0.690 nan 8.210 nan 0.000 0.424 88 S N 3.512 119.229 115.700 0.028 0.000 2.548 88 S HA 0.893 5.363 4.470 -0.000 0.000 0.286 88 S C -0.554 174.023 174.600 -0.039 0.000 1.098 88 S CA -0.513 57.695 58.200 0.013 0.000 0.930 88 S CB 2.148 65.346 63.200 -0.003 0.000 1.070 88 S HN 0.803 nan 8.310 nan 0.000 0.480 89 S N 0.498 116.155 115.700 -0.071 0.000 2.776 89 S HA 0.572 5.042 4.470 -0.000 0.000 0.292 89 S C -0.972 173.504 174.600 -0.206 0.000 1.187 89 S CA -0.664 57.401 58.200 -0.226 0.000 0.834 89 S CB 1.034 64.062 63.200 -0.287 0.000 1.199 89 S HN 0.525 nan 8.310 nan 0.000 0.514 90 D N 0.269 120.473 120.400 -0.327 0.000 2.339 90 D HA 0.218 4.857 4.640 -0.000 0.000 0.217 90 D C 0.141 176.380 176.300 -0.102 0.000 1.050 90 D CA 0.034 53.920 54.000 -0.190 0.000 0.856 90 D CB -0.118 40.563 40.800 -0.198 0.000 0.922 90 D HN 0.373 nan 8.370 nan 0.000 0.518 91 L N 1.914 123.097 121.223 -0.068 0.000 2.456 91 L HA 0.026 4.366 4.340 -0.000 0.000 0.277 91 L C 1.312 178.187 176.870 0.009 0.000 1.124 91 L CA 0.338 55.218 54.840 0.067 0.000 0.880 91 L CB 0.665 42.859 42.059 0.226 0.000 1.192 91 L HN -0.160 nan 8.230 nan 0.000 0.463 92 Q N 3.239 123.035 119.800 -0.007 0.000 2.137 92 Q HA -0.098 4.241 4.340 -0.000 0.000 0.198 92 Q C 1.233 177.184 176.000 -0.082 0.000 0.960 92 Q CA 1.392 57.170 55.803 -0.042 0.000 0.847 92 Q CB 0.140 28.859 28.738 -0.031 0.000 0.915 92 Q HN 0.880 nan 8.270 nan 0.000 0.448 93 E N 0.752 120.915 120.200 -0.062 0.000 2.427 93 E HA -0.024 4.326 4.350 -0.000 0.000 0.196 93 E C 0.153 176.666 176.600 -0.144 0.000 1.028 93 E CA 0.538 56.885 56.400 -0.088 0.000 0.864 93 E CB 0.334 30.008 29.700 -0.044 0.000 0.813 93 E HN 0.013 nan 8.360 nan 0.000 0.514 94 E N -0.127 119.985 120.200 -0.147 0.000 2.366 94 E HA 0.327 4.677 4.350 -0.000 0.000 0.278 94 E C -1.555 174.946 176.600 -0.166 0.000 0.923 94 E CA -0.820 55.473 56.400 -0.179 0.000 0.761 94 E CB 0.989 30.674 29.700 -0.025 0.000 1.231 94 E HN -0.012 nan 8.360 nan 0.000 0.443 95 F N 2.601 122.587 119.950 0.060 0.000 2.607 95 F HA 0.128 4.655 4.527 -0.000 0.000 0.374 95 F C 1.123 176.972 175.800 0.081 0.000 1.104 95 F CA -0.237 57.807 58.000 0.074 0.000 1.296 95 F CB 0.242 39.286 39.000 0.073 0.000 1.085 95 F HN 0.375 nan 8.300 nan 0.000 0.584 96 I N 3.354 124.082 120.570 0.263 0.000 2.436 96 I HA 0.093 4.263 4.170 -0.000 0.000 0.289 96 I C 0.125 176.346 176.117 0.173 0.000 1.083 96 I CA 0.697 62.119 61.300 0.203 0.000 1.372 96 I CB 0.195 38.297 38.000 0.170 0.000 1.408 96 I HN 0.440 nan 8.210 nan 0.000 0.516 97 S N 8.559 124.344 115.700 0.142 0.000 2.509 97 S HA 0.674 5.144 4.470 -0.000 0.000 0.297 97 S C -2.490 172.152 174.600 0.069 0.000 1.118 97 S CA -1.440 56.816 58.200 0.093 0.000 1.074 97 S CB 0.882 64.130 63.200 0.080 0.000 1.038 97 S HN 0.567 nan 8.310 nan 0.000 0.498 98 P HA 0.201 nan 4.420 nan 0.000 0.271 98 P C 0.330 177.646 177.300 0.028 0.000 1.216 98 P CA -0.498 62.621 63.100 0.031 0.000 0.776 98 P CB -0.169 31.531 31.700 0.000 0.000 0.881 99 C N 0.924 120.244 119.300 0.033 0.000 2.705 99 C HA 0.407 4.867 4.460 -0.000 0.000 0.365 99 C C 2.336 177.338 174.990 0.019 0.000 1.353 99 C CA 0.431 59.463 59.018 0.024 0.000 2.339 99 C CB -0.822 26.933 27.740 0.025 0.000 2.576 99 C HN 0.748 nan 8.230 nan 0.000 0.716 100 G N 0.522 109.331 108.800 0.015 0.000 2.432 100 G HA2 0.069 4.029 3.960 -0.000 0.000 0.219 100 G HA3 0.069 4.029 3.960 -0.000 0.000 0.219 100 G C 1.668 176.582 174.900 0.024 0.000 1.135 100 G CA 1.138 46.247 45.100 0.014 0.000 0.767 100 G HN 1.371 nan 8.290 nan 0.000 0.550 101 A N 0.095 122.932 122.820 0.027 0.000 1.877 101 A HA -0.083 4.236 4.320 -0.000 0.000 0.216 101 A C 2.581 180.199 177.584 0.057 0.000 1.186 101 A CA 1.771 53.831 52.037 0.039 0.000 0.620 101 A CB -1.025 17.997 19.000 0.037 0.000 0.822 101 A HN 0.411 nan 8.150 nan 0.000 0.443 102 C N -0.956 118.376 119.300 0.053 0.000 2.429 102 C HA -0.074 4.386 4.460 -0.000 0.000 0.277 102 C C 2.858 177.885 174.990 0.061 0.000 1.262 102 C CA 1.054 60.110 59.018 0.064 0.000 1.733 102 C CB -1.369 26.401 27.740 0.050 0.000 2.010 102 C HN 0.601 nan 8.230 nan 0.000 0.483 103 R N 0.318 120.837 120.500 0.032 0.000 2.105 103 R HA -0.190 4.149 4.340 -0.000 0.000 0.239 103 R C 2.232 178.563 176.300 0.052 0.000 1.135 103 R CA 1.592 57.699 56.100 0.012 0.000 0.967 103 R CB -0.384 29.913 30.300 -0.004 0.000 0.861 103 R HN 0.472 nan 8.270 nan 0.000 0.442 104 Q N 0.577 120.418 119.800 0.069 0.000 2.119 104 Q HA -0.073 4.267 4.340 -0.000 0.000 0.201 104 Q C 1.932 178.005 176.000 0.121 0.000 0.972 104 Q CA 1.305 57.163 55.803 0.092 0.000 0.847 104 Q CB 0.073 28.860 28.738 0.082 0.000 0.903 104 Q HN 0.124 nan 8.270 nan 0.000 0.433 105 V N 0.171 120.174 119.914 0.149 0.000 2.358 105 V HA -0.263 3.857 4.120 -0.000 0.000 0.246 105 V C 2.213 178.536 176.094 0.382 0.000 1.047 105 V CA 1.903 64.343 62.300 0.234 0.000 1.035 105 V CB -0.522 31.439 31.823 0.231 0.000 0.658 105 V HN 0.431 nan 8.190 nan 0.000 0.452 106 M N -0.664 119.144 119.600 0.346 0.000 2.108 106 M HA -0.194 4.286 4.480 -0.000 0.000 0.261 106 M C 2.436 179.078 176.300 0.571 0.000 1.066 106 M CA 1.759 57.382 55.300 0.538 0.000 1.107 106 M CB -0.545 32.106 32.600 0.084 0.000 1.356 106 M HN 0.139 nan 8.290 nan 0.000 0.406 107 R N 0.656 121.318 120.500 0.270 0.000 2.148 107 R HA -0.171 4.169 4.340 -0.000 0.000 0.227 107 R C 1.678 178.040 176.300 0.102 0.000 1.103 107 R CA 1.491 57.707 56.100 0.193 0.000 0.983 107 R CB -0.281 30.078 30.300 0.097 0.000 0.874 107 R HN 0.321 nan 8.270 nan 0.000 0.451 108 E N -0.358 119.823 120.200 -0.031 0.000 2.209 108 E HA -0.158 4.192 4.350 -0.000 0.000 0.196 108 E C 0.346 176.531 176.600 -0.691 0.000 0.993 108 E CA 1.289 57.423 56.400 -0.443 0.000 0.819 108 E CB -0.122 29.147 29.700 -0.718 0.000 0.745 108 E HN 0.383 nan 8.360 nan 0.000 0.477 109 F N -0.785 119.294 119.950 0.215 0.000 2.735 109 F HA 0.498 5.024 4.527 -0.001 0.000 0.304 109 F C 0.598 176.455 175.800 0.096 0.000 1.119 109 F CA 0.140 58.190 58.000 0.083 0.000 1.280 109 F CB 1.259 40.274 39.000 0.026 0.000 0.994 109 F HN 0.111 nan 8.300 nan 0.000 0.520 110 G N 0.382 109.367 108.800 0.307 0.000 2.406 110 G HA2 0.070 4.030 3.960 -0.000 0.000 0.680 110 G HA3 0.070 4.030 3.960 -0.000 0.000 0.680 110 G C 0.271 175.459 174.900 0.480 0.000 1.338 110 G CA -0.272 45.019 45.100 0.318 0.000 0.941 110 G HN 0.166 nan 8.290 nan 0.000 0.633 111 T N -3.169 111.571 114.554 0.309 0.000 2.985 111 T HA 0.260 4.610 4.350 -0.000 0.000 0.254 111 T C 1.095 175.899 174.700 0.173 0.000 1.021 111 T CA 1.419 63.633 62.100 0.190 0.000 0.957 111 T CB 0.439 69.363 68.868 0.094 0.000 1.047 111 T HN 0.301 nan 8.240 nan 0.000 0.511 112 D N 1.249 121.813 120.400 0.274 0.000 2.349 112 D HA 0.131 4.771 4.640 -0.000 0.000 0.215 112 D C 0.643 177.098 176.300 0.258 0.000 1.016 112 D CA -0.043 54.077 54.000 0.200 0.000 0.870 112 D CB 0.055 40.950 40.800 0.159 0.000 0.917 112 D HN 0.657 nan 8.370 nan 0.000 0.524 113 W N 1.052 122.396 121.300 0.072 0.000 2.298 113 W HA 0.751 5.411 4.660 0.000 0.000 0.358 113 W C -0.326 176.235 176.519 0.070 0.000 1.241 113 W CA -1.823 55.575 57.345 0.088 0.000 1.385 113 W CB 0.047 29.589 29.460 0.137 0.000 1.225 113 W HN -0.233 nan 8.180 nan 0.000 0.654 114 A N 1.506 124.456 122.820 0.218 0.000 2.301 114 A HA 0.625 4.945 4.320 -0.000 0.000 0.312 114 A C -1.069 176.488 177.584 -0.044 0.000 1.182 114 A CA -0.765 51.282 52.037 0.017 0.000 0.826 114 A CB 1.102 20.148 19.000 0.077 0.000 1.134 114 A HN 0.480 nan 8.150 nan 0.000 0.501 115 V N 3.115 122.916 119.914 -0.190 0.000 2.378 115 V HA 0.244 4.363 4.120 -0.000 0.000 0.288 115 V C -1.204 174.790 176.094 -0.166 0.000 1.016 115 V CA -0.287 61.928 62.300 -0.142 0.000 0.840 115 V CB 0.538 32.240 31.823 -0.202 0.000 0.994 115 V HN 0.768 nan 8.190 nan 0.000 0.431 116 Y N 5.027 125.261 120.300 -0.109 0.000 2.425 116 Y HA 0.528 5.077 4.550 -0.000 0.000 0.347 116 Y C 0.489 176.351 175.900 -0.063 0.000 0.976 116 Y CA -0.367 57.648 58.100 -0.142 0.000 1.190 116 Y CB 1.191 39.464 38.460 -0.311 0.000 1.136 116 Y HN 0.513 nan 8.280 nan 0.000 0.517 117 M N 4.471 124.119 119.600 0.080 0.000 2.061 117 M HA 0.284 4.764 4.480 -0.000 0.000 0.346 117 M C -0.095 176.364 176.300 0.266 0.000 1.112 117 M CA -0.484 54.892 55.300 0.127 0.000 1.021 117 M CB 1.010 33.648 32.600 0.064 0.000 1.530 117 M HN 0.638 nan 8.290 nan 0.000 0.437 118 T N 0.523 115.268 114.554 0.319 0.000 2.952 118 T HA 0.641 4.991 4.350 -0.000 0.000 0.286 118 T C -0.292 174.644 174.700 0.394 0.000 1.024 118 T CA -0.993 61.358 62.100 0.417 0.000 1.029 118 T CB 1.984 71.008 68.868 0.260 0.000 1.094 118 T HN 0.557 nan 8.240 nan 0.000 0.515 119 K N 1.131 121.731 120.400 0.333 0.000 2.221 119 K HA 0.438 4.758 4.320 -0.000 0.000 0.243 119 K C -1.966 174.686 176.600 0.087 0.000 0.968 119 K CA -2.578 53.775 56.287 0.109 0.000 0.846 119 K CB 1.672 34.143 32.500 -0.048 0.000 1.141 119 K HN 0.252 nan 8.250 nan 0.000 0.434 120 P HA -0.198 nan 4.420 nan 0.000 0.219 120 P C 0.319 177.637 177.300 0.030 0.000 1.146 120 P CA 1.288 64.398 63.100 0.017 0.000 0.808 120 P CB 0.094 31.787 31.700 -0.012 0.000 0.779 121 D N -1.699 118.720 120.400 0.032 0.000 2.363 121 D HA 0.023 4.663 4.640 -0.000 0.000 0.220 121 D C 1.480 177.822 176.300 0.070 0.000 0.994 121 D CA 0.921 54.943 54.000 0.036 0.000 0.890 121 D CB -0.868 39.941 40.800 0.016 0.000 0.906 121 D HN 0.245 nan 8.370 nan 0.000 0.530 122 G N -0.065 108.804 108.800 0.116 0.000 2.194 122 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.236 122 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.236 122 G C 0.509 175.557 174.900 0.248 0.000 0.987 122 G CA 0.383 45.587 45.100 0.172 0.000 0.635 122 G HN 0.790 nan 8.290 nan 0.000 0.520 123 T N -0.357 114.320 114.554 0.206 0.000 2.860 123 T HA 0.679 5.029 4.350 -0.000 0.000 0.299 123 T C -0.051 174.916 174.700 0.446 0.000 1.045 123 T CA 0.491 62.714 62.100 0.205 0.000 1.071 123 T CB 1.512 70.508 68.868 0.213 0.000 0.985 123 T HN 1.676 nan 8.240 nan 0.000 0.537 124 F N -0.591 119.502 119.950 0.237 0.000 2.741 124 F HA 0.683 5.210 4.527 -0.000 0.000 0.311 124 F C -1.406 174.150 175.800 -0.406 0.000 1.149 124 F CA -1.722 56.271 58.000 -0.011 0.000 0.930 124 F CB 0.896 39.962 39.000 0.110 0.000 1.312 124 F HN 0.649 nan 8.300 nan 0.000 0.450 125 V N -0.330 119.368 119.914 -0.360 0.000 2.823 125 V HA 0.930 5.050 4.120 -0.000 0.000 0.312 125 V C -1.267 174.746 176.094 -0.134 0.000 1.072 125 V CA -1.127 60.968 62.300 -0.342 0.000 0.937 125 V CB 1.256 32.699 31.823 -0.634 0.000 1.013 125 V HN 0.915 nan 8.190 nan 0.000 0.430 126 V N 3.848 123.664 119.914 -0.163 0.000 2.495 126 V HA 0.786 4.906 4.120 -0.000 0.000 0.298 126 V C -0.176 175.780 176.094 -0.230 0.000 1.031 126 V CA -0.583 61.524 62.300 -0.322 0.000 0.871 126 V CB 1.638 33.162 31.823 -0.497 0.000 0.988 126 V HN 0.982 nan 8.190 nan 0.000 0.432 127 R N 1.417 121.784 120.500 -0.222 0.000 2.771 127 R HA 0.581 4.920 4.340 -0.000 0.000 0.274 127 R C -0.183 176.016 176.300 -0.167 0.000 0.987 127 R CA -0.623 55.382 56.100 -0.158 0.000 0.908 127 R CB 2.259 32.486 30.300 -0.121 0.000 1.213 127 R HN 0.905 nan 8.270 nan 0.000 0.468 128 T N -2.283 112.195 114.554 -0.126 0.000 2.828 128 T HA 0.123 4.473 4.350 -0.000 0.000 0.290 128 T C 1.606 176.202 174.700 -0.173 0.000 1.019 128 T CA -0.708 61.314 62.100 -0.131 0.000 1.031 128 T CB 0.732 69.563 68.868 -0.061 0.000 1.001 128 T HN 0.173 nan 8.240 nan 0.000 0.531 129 V N 1.499 121.254 119.914 -0.264 0.000 2.324 129 V HA -0.201 3.919 4.120 -0.000 0.000 0.250 129 V C 3.005 179.031 176.094 -0.113 0.000 1.060 129 V CA 2.347 64.488 62.300 -0.265 0.000 1.042 129 V CB -1.184 30.396 31.823 -0.405 0.000 0.650 129 V HN 0.985 nan 8.190 nan 0.000 0.450 130 Q N 0.673 120.435 119.800 -0.062 0.000 2.061 130 Q HA -0.249 4.091 4.340 -0.000 0.000 0.204 130 Q C 2.070 178.052 176.000 -0.029 0.000 0.984 130 Q CA 2.262 58.051 55.803 -0.023 0.000 0.846 130 Q CB -0.392 28.347 28.738 0.000 0.000 0.902 130 Q HN 0.715 nan 8.270 nan 0.000 0.421 131 E N -0.582 119.592 120.200 -0.043 0.000 2.153 131 E HA -0.122 4.228 4.350 -0.000 0.000 0.194 131 E C 1.767 178.342 176.600 -0.042 0.000 0.988 131 E CA 1.088 57.464 56.400 -0.040 0.000 0.811 131 E CB -0.049 29.621 29.700 -0.050 0.000 0.746 131 E HN 0.377 nan 8.360 nan 0.000 0.466 132 L N -0.052 121.136 121.223 -0.059 0.000 2.418 132 L HA 0.044 4.384 4.340 -0.000 0.000 0.218 132 L C 0.567 177.419 176.870 -0.031 0.000 1.125 132 L CA 0.087 54.896 54.840 -0.051 0.000 0.835 132 L CB 0.495 42.508 42.059 -0.077 0.000 0.953 132 L HN 0.076 nan 8.230 nan 0.000 0.454 133 L N 0.679 121.887 121.223 -0.025 0.000 2.511 133 L HA 0.444 4.784 4.340 -0.000 0.000 0.252 133 L C -2.578 174.296 176.870 0.006 0.000 1.542 133 L CA -1.528 53.310 54.840 -0.003 0.000 0.822 133 L CB 0.654 42.716 42.059 0.004 0.000 1.050 133 L HN -0.222 nan 8.230 nan 0.000 0.516 134 P HA 0.309 nan 4.420 nan 0.000 0.274 134 P C 0.163 177.474 177.300 0.019 0.000 1.237 134 P CA 0.168 63.273 63.100 0.008 0.000 0.793 134 P CB 0.856 32.559 31.700 0.004 0.000 0.977 135 A N 0.744 123.574 122.820 0.018 0.000 2.640 135 A HA -0.122 4.197 4.320 -0.000 0.000 0.300 135 A C 0.639 178.248 177.584 0.041 0.000 1.499 135 A CA 0.818 52.869 52.037 0.024 0.000 0.759 135 A CB -2.649 16.365 19.000 0.024 0.000 1.048 135 A HN 0.621 nan 8.150 nan 0.000 0.450 136 S N -0.717 115.008 115.700 0.041 0.000 2.576 136 S HA 0.606 5.076 4.470 -0.000 0.000 0.276 136 S C 0.026 174.682 174.600 0.093 0.000 1.339 136 S CA -0.293 57.951 58.200 0.073 0.000 1.039 136 S CB 0.945 64.180 63.200 0.059 0.000 0.902 136 S HN 1.317 nan 8.310 nan 0.000 0.516 137 F N 1.974 121.922 119.950 -0.003 0.000 2.506 137 F HA 0.554 5.081 4.527 -0.000 0.000 0.351 137 F C 0.789 176.583 175.800 -0.010 0.000 1.136 137 F CA 1.211 59.207 58.000 -0.006 0.000 1.298 137 F CB 0.145 39.142 39.000 -0.005 0.000 1.145 137 F HN 0.998 nan 8.300 nan 0.000 0.593 138 G N 4.386 112.825 108.800 -0.602 0.000 2.554 138 G HA2 0.302 4.262 3.960 -0.000 0.000 0.306 138 G HA3 0.302 4.262 3.960 -0.000 0.000 0.306 138 G C -2.668 171.980 174.900 -0.420 0.000 1.320 138 G CA -0.786 44.121 45.100 -0.321 0.000 0.800 138 G HN 0.290 nan 8.290 nan 0.000 0.481 139 P HA -0.111 nan 4.420 nan 0.000 0.217 139 P C 1.433 178.614 177.300 -0.198 0.000 1.148 139 P CA 1.596 64.583 63.100 -0.187 0.000 0.834 139 P CB 0.285 31.901 31.700 -0.141 0.000 0.783 140 E N -0.067 120.012 120.200 -0.201 0.000 2.160 140 E HA -0.247 4.103 4.350 -0.000 0.000 0.195 140 E C 1.101 177.584 176.600 -0.195 0.000 0.991 140 E CA 1.403 57.704 56.400 -0.165 0.000 0.810 140 E CB -0.444 29.174 29.700 -0.137 0.000 0.742 140 E HN 0.262 nan 8.360 nan 0.000 0.466 141 D N -0.084 120.116 120.400 -0.333 0.000 2.178 141 D HA -0.122 4.518 4.640 -0.000 0.000 0.201 141 D C 1.448 177.649 176.300 -0.166 0.000 0.980 141 D CA 0.915 54.721 54.000 -0.323 0.000 0.842 141 D CB 0.139 40.515 40.800 -0.706 0.000 0.948 141 D HN 0.242 nan 8.370 nan 0.000 0.472 142 L N -0.050 121.083 121.223 -0.150 0.000 2.640 142 L HA 0.209 4.549 4.340 -0.000 0.000 0.230 142 L C 0.333 177.172 176.870 -0.052 0.000 1.123 142 L CA -0.060 54.742 54.840 -0.063 0.000 0.900 142 L CB 0.155 42.194 42.059 -0.034 0.000 1.146 142 L HN -0.041 nan 8.230 nan 0.000 0.484 143 Q N 0.851 120.610 119.800 -0.069 0.000 2.299 143 Q HA 0.405 4.745 4.340 -0.000 0.000 0.246 143 Q C -0.508 175.469 176.000 -0.038 0.000 0.935 143 Q CA 0.022 55.794 55.803 -0.052 0.000 0.887 143 Q CB 1.414 30.116 28.738 -0.060 0.000 1.223 143 Q HN -0.059 nan 8.270 nan 0.000 0.439 144 K N 0.000 120.383 120.400 -0.028 0.000 2.780 144 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 144 K CA 0.000 56.274 56.287 -0.021 0.000 0.838 144 K CB 0.000 32.487 32.500 -0.022 0.000 1.064 144 K HN 0.000 nan 8.250 nan 0.000 0.543