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 2f2t_1_B DATA FIRST_RESID 3 DATA SEQUENCE HHHHHHXRKI YIAGPAVFNP DXGASYYNKV RELLKKENVX PLIPTDNEAT DATA SEQUENCE EALDIRQKNI QXIKDCDAVI ADLSPFRGHE PDCGTAFEVG CAAALNKXVL DATA SEQUENCE TFTSDRRNXR EKYGSGVDKD NLRVEGFGLP FNLXLYDGVE VFDSFESAFK DATA SEQUENCE YFLANFPS 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.310 175.328 -0.030 0.000 0.993 3 H CA 0.000 56.024 56.048 -0.040 0.000 1.023 3 H CB 0.000 29.587 29.762 -0.291 0.000 1.292 4 H N -0.769 118.487 119.070 0.310 0.000 2.713 4 H HA -0.152 4.407 4.556 0.004 0.000 0.311 4 H C -0.798 174.530 175.328 -0.000 0.000 1.175 4 H CA 0.585 56.732 56.048 0.164 0.000 1.143 4 H CB -2.027 27.802 29.762 0.111 0.000 1.434 4 H HN 0.376 nan 8.280 nan 0.000 0.418 5 H N 0.071 119.132 119.070 -0.016 0.000 2.690 5 H HA 0.070 4.628 4.556 0.004 0.000 0.365 5 H C 1.082 176.178 175.328 -0.387 0.000 1.142 5 H CA 0.070 56.039 56.048 -0.131 0.000 1.417 5 H CB 0.456 30.146 29.762 -0.119 0.000 1.446 5 H HN 0.412 nan 8.280 nan 0.000 0.599 6 H N 3.336 122.321 119.070 -0.142 0.000 3.034 6 H HA -0.030 4.529 4.556 0.004 0.000 0.324 6 H C -0.594 174.580 175.328 -0.255 0.000 1.015 6 H CA 0.135 56.093 56.048 -0.150 0.000 1.429 6 H CB 0.247 30.005 29.762 -0.007 0.000 1.429 6 H HN 0.634 nan 8.280 nan 0.000 0.585 7 H N 4.589 123.383 119.070 -0.461 0.000 2.511 7 H HA 0.074 4.633 4.556 0.004 0.000 0.328 7 H C 0.084 175.160 175.328 -0.419 0.000 1.044 7 H CA -0.620 55.259 56.048 -0.281 0.000 1.212 7 H CB 0.991 30.685 29.762 -0.114 0.000 1.428 7 H HN 0.718 nan 8.280 nan 0.000 0.483 11 K N 2.615 123.002 120.400 -0.021 0.000 2.443 11 K HA 0.574 4.896 4.320 0.004 0.000 0.252 11 K C -0.889 175.653 176.600 -0.097 0.000 0.933 11 K CA -0.596 55.663 56.287 -0.047 0.000 0.792 11 K CB 2.339 34.842 32.500 0.005 0.000 1.185 11 K HN 0.347 nan 8.250 nan 0.000 0.425 12 I N 2.792 123.280 120.570 -0.136 0.000 2.418 12 I HA 0.207 4.380 4.170 0.004 0.000 0.287 12 I C -0.865 175.255 176.117 0.006 0.000 1.008 12 I CA -1.125 60.087 61.300 -0.146 0.000 1.104 12 I CB 1.071 38.876 38.000 -0.325 0.000 1.264 12 I HN 0.574 nan 8.210 nan 0.000 0.438 13 Y N 7.497 127.774 120.300 -0.039 0.000 2.402 13 Y HA 0.277 4.829 4.550 0.004 0.000 0.333 13 Y C 0.007 175.944 175.900 0.062 0.000 1.076 13 Y CA -0.404 57.698 58.100 0.004 0.000 1.299 13 Y CB 0.579 39.049 38.460 0.016 0.000 1.197 13 Y HN 0.303 nan 8.280 nan 0.000 0.517 14 I N 7.533 127.798 120.570 -0.508 0.000 2.257 14 I HA 0.281 4.453 4.170 0.004 0.000 0.290 14 I C 0.325 176.218 176.117 -0.373 0.000 1.137 14 I CA -0.494 60.678 61.300 -0.213 0.000 1.255 14 I CB -0.819 37.156 38.000 -0.043 0.000 1.485 14 I HN 0.700 nan 8.210 nan 0.000 0.534 15 A N 4.146 126.817 122.820 -0.249 0.000 2.331 15 A HA 0.861 5.184 4.320 0.004 0.000 0.283 15 A C 0.592 178.157 177.584 -0.032 0.000 1.142 15 A CA 0.100 52.057 52.037 -0.134 0.000 0.812 15 A CB 0.777 19.845 19.000 0.114 0.000 1.074 15 A HN 0.897 nan 8.150 nan 0.000 0.497 16 G N 1.604 110.344 108.800 -0.099 0.000 2.352 16 G HA2 0.394 4.357 3.960 0.004 0.000 0.305 16 G HA3 0.394 4.357 3.960 0.004 0.000 0.305 16 G C -2.884 171.830 174.900 -0.310 0.000 1.537 16 G CA -0.090 44.888 45.100 -0.203 0.000 0.959 16 G HN 0.417 nan 8.290 nan 0.000 0.668 17 P HA 0.198 nan 4.420 nan 0.000 0.253 17 P C 1.520 178.585 177.300 -0.392 0.000 1.281 17 P CA 0.810 63.649 63.100 -0.434 0.000 0.792 17 P CB 0.480 31.756 31.700 -0.707 0.000 1.193 18 A N 0.486 122.997 122.820 -0.516 0.000 2.024 18 A HA -0.151 4.171 4.320 0.004 0.000 0.220 18 A C 2.229 179.543 177.584 -0.451 0.000 1.164 18 A CA 1.491 53.189 52.037 -0.566 0.000 0.643 18 A CB -1.627 16.771 19.000 -1.004 0.000 0.806 18 A HN 0.186 nan 8.150 nan 0.000 0.451 19 V N -1.137 118.486 119.914 -0.486 0.000 2.660 19 V HA -0.216 3.906 4.120 0.004 0.000 0.257 19 V C 1.755 177.590 176.094 -0.432 0.000 1.088 19 V CA 2.066 64.105 62.300 -0.435 0.000 1.106 19 V CB -0.763 30.727 31.823 -0.554 0.000 0.686 19 V HN 0.557 nan 8.190 nan 0.000 0.481 20 F N -0.082 119.826 119.950 -0.070 0.000 2.765 20 F HA 0.321 4.851 4.527 0.005 0.000 0.302 20 F C 1.116 176.930 175.800 0.023 0.000 1.111 20 F CA -0.826 57.180 58.000 0.010 0.000 1.359 20 F CB -0.900 38.156 39.000 0.093 0.000 1.097 20 F HN 0.170 nan 8.300 nan 0.000 0.577 21 N N 2.007 120.754 118.700 0.077 0.000 2.374 21 N HA -0.004 4.739 4.740 0.004 0.000 0.241 21 N C -1.351 174.186 175.510 0.045 0.000 1.262 21 N CA -0.956 52.119 53.050 0.041 0.000 0.880 21 N CB 0.130 38.593 38.487 -0.041 0.000 1.105 21 N HN -0.084 nan 8.380 nan 0.000 0.438 22 P HA -0.121 nan 4.420 nan 0.000 0.217 22 P C -0.056 177.257 177.300 0.023 0.000 1.148 22 P CA 1.302 64.422 63.100 0.034 0.000 0.828 22 P CB 0.103 31.817 31.700 0.023 0.000 0.783 26 A N 1.691 124.500 122.820 -0.019 0.000 1.884 26 A HA -0.098 4.225 4.320 0.004 0.000 0.219 26 A C 2.791 180.368 177.584 -0.011 0.000 1.197 26 A CA 3.372 55.431 52.037 0.038 0.000 0.637 26 A CB -0.930 18.084 19.000 0.024 0.000 0.827 26 A HN 1.339 nan 8.150 nan 0.000 0.450 27 S N -1.891 113.785 115.700 -0.039 0.000 2.368 27 S HA -0.233 4.240 4.470 0.004 0.000 0.225 27 S C 1.966 176.526 174.600 -0.067 0.000 1.030 27 S CA 1.567 59.741 58.200 -0.043 0.000 0.999 27 S CB -0.828 62.356 63.200 -0.027 0.000 0.844 27 S HN 0.647 nan 8.310 nan 0.000 0.459 28 Y N 1.537 121.685 120.300 -0.255 0.000 2.133 28 Y HA -0.090 4.463 4.550 0.005 0.000 0.287 28 Y C 2.167 177.878 175.900 -0.316 0.000 1.134 28 Y CA 1.512 59.412 58.100 -0.333 0.000 1.133 28 Y CB -0.712 37.466 38.460 -0.469 0.000 0.987 28 Y HN 0.197 nan 8.280 nan 0.000 0.502 29 Y N 0.483 120.710 120.300 -0.123 0.000 2.224 29 Y HA -0.221 4.331 4.550 0.004 0.000 0.289 29 Y C 2.346 178.083 175.900 -0.271 0.000 1.146 29 Y CA 1.284 59.240 58.100 -0.239 0.000 1.182 29 Y CB -1.125 37.265 38.460 -0.116 0.000 0.983 29 Y HN 0.225 nan 8.280 nan 0.000 0.524 30 N N 0.390 119.059 118.700 -0.051 0.000 2.120 30 N HA -0.144 4.599 4.740 0.004 0.000 0.188 30 N C 1.682 177.092 175.510 -0.167 0.000 1.024 30 N CA 1.316 54.312 53.050 -0.091 0.000 0.852 30 N CB -0.302 38.149 38.487 -0.060 0.000 1.003 30 N HN 0.370 nan 8.380 nan 0.000 0.424 31 K N 0.313 120.573 120.400 -0.234 0.000 2.057 31 K HA -0.016 4.306 4.320 0.004 0.000 0.207 31 K C 1.993 178.352 176.600 -0.400 0.000 1.049 31 K CA 0.696 56.812 56.287 -0.284 0.000 0.931 31 K CB -0.129 32.188 32.500 -0.305 0.000 0.714 31 K HN -0.053 nan 8.250 nan 0.000 0.440 32 V N 1.466 121.020 119.914 -0.599 0.000 2.295 32 V HA -0.273 3.849 4.120 0.004 0.000 0.246 32 V C 2.241 178.090 176.094 -0.408 0.000 1.049 32 V CA 1.730 63.594 62.300 -0.727 0.000 1.024 32 V CB -0.463 30.821 31.823 -0.898 0.000 0.648 32 V HN 0.288 nan 8.190 nan 0.000 0.447 33 R N -0.334 119.998 120.500 -0.280 0.000 2.091 33 R HA -0.228 4.114 4.340 0.004 0.000 0.238 33 R C 2.412 178.617 176.300 -0.157 0.000 1.136 33 R CA 1.952 57.939 56.100 -0.188 0.000 0.959 33 R CB -0.356 29.864 30.300 -0.133 0.000 0.856 33 R HN 0.630 nan 8.270 nan 0.000 0.437 34 E N 0.614 120.723 120.200 -0.151 0.000 2.077 34 E HA -0.202 4.151 4.350 0.004 0.000 0.193 34 E C 1.946 178.489 176.600 -0.096 0.000 0.989 34 E CA 0.871 57.208 56.400 -0.106 0.000 0.800 34 E CB 0.043 29.686 29.700 -0.094 0.000 0.746 34 E HN 0.108 nan 8.360 nan 0.000 0.452 35 L N 0.452 121.589 121.223 -0.144 0.000 2.056 35 L HA -0.153 4.189 4.340 0.004 0.000 0.207 35 L C 2.114 178.917 176.870 -0.112 0.000 1.078 35 L CA 1.317 56.093 54.840 -0.107 0.000 0.749 35 L CB -0.285 41.681 42.059 -0.155 0.000 0.901 35 L HN 0.177 nan 8.230 nan 0.000 0.433 36 L N -0.586 120.481 121.223 -0.260 0.000 2.156 36 L HA -0.117 4.226 4.340 0.004 0.000 0.208 36 L C 2.453 179.314 176.870 -0.015 0.000 1.095 36 L CA 1.432 56.145 54.840 -0.212 0.000 0.770 36 L CB -0.904 40.974 42.059 -0.302 0.000 0.914 36 L HN 0.243 nan 8.230 nan 0.000 0.439 37 K N 0.396 120.770 120.400 -0.044 0.000 2.074 37 K HA -0.212 4.110 4.320 0.004 0.000 0.209 37 K C 1.970 178.584 176.600 0.023 0.000 1.048 37 K CA 1.599 57.877 56.287 -0.015 0.000 0.926 37 K CB -0.065 32.415 32.500 -0.034 0.000 0.713 37 K HN 0.165 nan 8.250 nan 0.000 0.444 38 K N 0.034 120.460 120.400 0.043 0.000 2.209 38 K HA -0.097 4.226 4.320 0.004 0.000 0.204 38 K C 0.939 177.593 176.600 0.089 0.000 1.048 38 K CA 1.245 57.569 56.287 0.062 0.000 0.940 38 K CB 0.102 32.646 32.500 0.073 0.000 0.729 38 K HN 0.202 nan 8.250 nan 0.000 0.451 39 E N 0.294 120.582 120.200 0.147 0.000 2.501 39 E HA 0.001 4.353 4.350 0.004 0.000 0.200 39 E C -0.387 176.293 176.600 0.134 0.000 1.016 39 E CA -0.117 56.381 56.400 0.164 0.000 0.921 39 E CB 0.254 30.125 29.700 0.286 0.000 1.034 39 E HN 0.181 nan 8.360 nan 0.000 0.468 40 N N 0.397 119.150 118.700 0.087 0.000 2.735 40 N HA -0.169 4.574 4.740 0.004 0.000 0.248 40 N C -0.781 174.768 175.510 0.065 0.000 1.083 40 N CA 0.490 53.571 53.050 0.052 0.000 0.703 40 N CB -1.257 37.247 38.487 0.029 0.000 1.005 40 N HN -0.034 nan 8.380 nan 0.000 0.550 44 L N 3.038 124.222 121.223 -0.065 0.000 2.264 44 L HA 0.530 4.873 4.340 0.004 0.000 0.287 44 L C 0.155 176.953 176.870 -0.120 0.000 1.039 44 L CA -0.537 54.293 54.840 -0.017 0.000 0.829 44 L CB 0.773 42.911 42.059 0.132 0.000 1.211 44 L HN 0.329 nan 8.230 nan 0.000 0.427 45 I N 5.046 125.489 120.570 -0.212 0.000 2.354 45 I HA 0.263 4.436 4.170 0.004 0.000 0.292 45 I C -1.363 174.556 176.117 -0.330 0.000 0.989 45 I CA -1.783 59.257 61.300 -0.434 0.000 1.188 45 I CB 2.163 39.761 38.000 -0.669 0.000 1.342 45 I HN 0.336 nan 8.210 nan 0.000 0.457 46 P HA -0.185 nan 4.420 nan 0.000 0.217 46 P C 1.157 178.383 177.300 -0.123 0.000 1.148 46 P CA 1.408 64.437 63.100 -0.118 0.000 0.834 46 P CB 0.020 31.655 31.700 -0.108 0.000 0.783 47 T N -6.191 108.231 114.554 -0.221 0.000 3.086 47 T HA 0.110 4.463 4.350 0.004 0.000 0.250 47 T C 0.380 175.003 174.700 -0.127 0.000 1.074 47 T CA -0.280 61.735 62.100 -0.141 0.000 0.988 47 T CB -0.620 68.185 68.868 -0.104 0.000 0.988 47 T HN -0.084 nan 8.240 nan 0.000 0.530 48 D N 2.801 123.107 120.400 -0.156 0.000 2.425 48 D HA 0.237 4.879 4.640 0.004 0.000 0.247 48 D C 0.228 176.490 176.300 -0.064 0.000 1.147 48 D CA 0.402 54.334 54.000 -0.113 0.000 0.879 48 D CB -0.003 40.723 40.800 -0.122 0.000 1.179 48 D HN 0.307 nan 8.370 nan 0.000 0.456 49 N N 1.117 119.788 118.700 -0.049 0.000 2.714 49 N HA -0.258 4.485 4.740 0.004 0.000 0.252 49 N C -0.636 174.859 175.510 -0.025 0.000 1.014 49 N CA 0.388 53.420 53.050 -0.031 0.000 0.735 49 N CB -0.707 37.766 38.487 -0.024 0.000 0.924 49 N HN 0.529 nan 8.380 nan 0.000 0.540 50 E N 0.376 120.559 120.200 -0.028 0.000 2.417 50 E HA 0.325 4.678 4.350 0.004 0.000 0.261 50 E C 0.597 177.190 176.600 -0.012 0.000 1.000 50 E CA 0.014 56.401 56.400 -0.021 0.000 0.919 50 E CB 0.489 30.175 29.700 -0.023 0.000 0.955 50 E HN 0.437 nan 8.360 nan 0.000 0.455 51 A N 3.064 125.879 122.820 -0.009 0.000 2.280 51 A HA 0.156 4.478 4.320 0.004 0.000 0.268 51 A C 1.166 178.748 177.584 -0.002 0.000 1.111 51 A CA 0.269 52.303 52.037 -0.005 0.000 0.814 51 A CB 0.465 19.463 19.000 -0.003 0.000 1.093 51 A HN 0.840 nan 8.150 nan 0.000 0.498 52 T N -2.346 112.207 114.554 -0.001 0.000 3.039 52 T HA 0.138 4.491 4.350 0.004 0.000 0.250 52 T C 0.541 175.243 174.700 0.002 0.000 1.052 52 T CA 0.842 62.943 62.100 0.002 0.000 1.125 52 T CB -0.240 68.629 68.868 0.002 0.000 0.908 52 T HN 0.682 nan 8.240 nan 0.000 0.473 53 E N 1.251 121.452 120.200 0.001 0.000 2.259 53 E HA 0.659 5.011 4.350 0.004 0.000 0.281 53 E C 1.262 177.861 176.600 -0.002 0.000 1.027 53 E CA 0.058 56.458 56.400 -0.000 0.000 0.838 53 E CB 1.163 30.862 29.700 -0.001 0.000 1.066 53 E HN 0.180 nan 8.360 nan 0.000 0.401 54 A N 5.092 127.910 122.820 -0.003 0.000 1.903 54 A HA -0.215 4.107 4.320 0.004 0.000 0.219 54 A C 1.931 179.505 177.584 -0.017 0.000 1.191 54 A CA 1.867 53.899 52.037 -0.009 0.000 0.638 54 A CB -0.842 18.151 19.000 -0.011 0.000 0.823 54 A HN 0.778 nan 8.150 nan 0.000 0.451 55 L N -0.770 120.445 121.223 -0.014 0.000 2.131 55 L HA -0.179 4.164 4.340 0.004 0.000 0.210 55 L C 2.047 178.912 176.870 -0.008 0.000 1.092 55 L CA 1.341 56.173 54.840 -0.013 0.000 0.759 55 L CB -0.608 41.447 42.059 -0.007 0.000 0.903 55 L HN 0.342 nan 8.230 nan 0.000 0.435 56 D N 0.223 120.620 120.400 -0.005 0.000 2.117 56 D HA -0.116 4.527 4.640 0.004 0.000 0.198 56 D C 2.306 178.605 176.300 -0.002 0.000 0.982 56 D CA 1.160 55.159 54.000 -0.002 0.000 0.828 56 D CB -0.010 40.789 40.800 -0.001 0.000 0.967 56 D HN 0.295 nan 8.370 nan 0.000 0.464 57 I N 0.772 121.339 120.570 -0.005 0.000 2.163 57 I HA -0.262 3.910 4.170 0.004 0.000 0.243 57 I C 2.664 178.778 176.117 -0.004 0.000 1.085 57 I CA 0.954 62.252 61.300 -0.004 0.000 1.347 57 I CB -0.201 37.796 38.000 -0.006 0.000 1.044 57 I HN -0.066 nan 8.210 nan 0.000 0.408 58 R N 0.720 121.209 120.500 -0.018 0.000 2.080 58 R HA -0.271 4.072 4.340 0.004 0.000 0.236 58 R C 2.414 178.716 176.300 0.003 0.000 1.137 58 R CA 1.938 58.020 56.100 -0.030 0.000 0.943 58 R CB -0.239 30.020 30.300 -0.068 0.000 0.846 58 R HN 0.197 nan 8.270 nan 0.000 0.431 59 Q N 0.948 120.751 119.800 0.005 0.000 2.096 59 Q HA -0.182 4.161 4.340 0.004 0.000 0.204 59 Q C 1.859 177.864 176.000 0.009 0.000 0.982 59 Q CA 2.039 57.850 55.803 0.013 0.000 0.850 59 Q CB -0.106 28.638 28.738 0.010 0.000 0.901 59 Q HN 0.285 nan 8.270 nan 0.000 0.422 60 K N -0.519 119.886 120.400 0.008 0.000 2.057 60 K HA -0.112 4.211 4.320 0.004 0.000 0.207 60 K C 1.773 178.381 176.600 0.013 0.000 1.049 60 K CA 1.342 57.635 56.287 0.010 0.000 0.931 60 K CB -0.076 32.430 32.500 0.010 0.000 0.714 60 K HN 0.287 nan 8.250 nan 0.000 0.440 61 N N 0.686 119.401 118.700 0.025 0.000 2.142 61 N HA -0.122 4.620 4.740 0.004 0.000 0.186 61 N C 1.945 177.389 175.510 -0.111 0.000 1.023 61 N CA 1.295 54.362 53.050 0.028 0.000 0.852 61 N CB -0.076 38.474 38.487 0.106 0.000 0.998 61 N HN 0.212 nan 8.380 nan 0.000 0.424 62 I N 1.062 121.611 120.570 -0.035 0.000 2.226 62 I HA -0.233 3.939 4.170 0.004 0.000 0.245 62 I C 1.580 177.649 176.117 -0.080 0.000 1.100 62 I CA 0.735 62.009 61.300 -0.043 0.000 1.374 62 I CB -0.220 37.807 38.000 0.045 0.000 1.057 62 I HN 0.164 nan 8.210 nan 0.000 0.413 66 K N 1.500 121.850 120.400 -0.083 0.000 2.103 66 K HA -0.157 4.166 4.320 0.004 0.000 0.207 66 K C 0.836 177.439 176.600 0.005 0.000 1.048 66 K CA 1.870 58.139 56.287 -0.029 0.000 0.930 66 K CB -0.045 32.442 32.500 -0.022 0.000 0.716 66 K HN 0.321 nan 8.250 nan 0.000 0.444 67 D N 0.240 120.646 120.400 0.010 0.000 2.323 67 D HA -0.039 4.604 4.640 0.004 0.000 0.209 67 D C 0.979 177.325 176.300 0.078 0.000 0.973 67 D CA 0.302 54.332 54.000 0.050 0.000 0.874 67 D CB -0.327 40.502 40.800 0.049 0.000 0.930 67 D HN 0.296 nan 8.370 nan 0.000 0.521 68 C N 0.196 119.530 119.300 0.057 0.000 2.580 68 C HA 0.297 4.760 4.460 0.004 0.000 0.371 68 C C 1.496 176.530 174.990 0.073 0.000 1.308 68 C CA -0.667 58.393 59.018 0.070 0.000 2.428 68 C CB 1.595 29.383 27.740 0.080 0.000 2.529 68 C HN 0.128 nan 8.230 nan 0.000 0.657 69 D N 0.932 121.347 120.400 0.026 0.000 2.277 69 D HA 0.269 4.912 4.640 0.004 0.000 0.209 69 D C 0.751 177.039 176.300 -0.021 0.000 0.970 69 D CA 1.465 55.408 54.000 -0.094 0.000 0.874 69 D CB 0.547 41.041 40.800 -0.509 0.000 0.982 69 D HN 0.918 nan 8.370 nan 0.000 0.504 70 A N 0.147 122.992 122.820 0.041 0.000 2.606 70 A HA 0.546 4.868 4.320 0.004 0.000 0.293 70 A C -1.275 176.367 177.584 0.096 0.000 1.082 70 A CA -0.543 51.574 52.037 0.133 0.000 0.685 70 A CB 1.754 20.935 19.000 0.302 0.000 1.284 70 A HN -0.110 nan 8.150 nan 0.000 0.408 71 V N 1.683 121.683 119.914 0.144 0.000 2.398 71 V HA 0.433 4.556 4.120 0.004 0.000 0.286 71 V C -0.450 175.731 176.094 0.145 0.000 1.026 71 V CA -0.179 62.231 62.300 0.182 0.000 0.868 71 V CB 1.321 33.278 31.823 0.223 0.000 0.982 71 V HN 0.648 nan 8.190 nan 0.000 0.443 72 I N 4.443 125.088 120.570 0.125 0.000 2.330 72 I HA 0.637 4.810 4.170 0.004 0.000 0.289 72 I C 0.352 176.620 176.117 0.252 0.000 1.001 72 I CA -0.277 61.112 61.300 0.149 0.000 1.193 72 I CB 1.485 39.457 38.000 -0.046 0.000 1.345 72 I HN 0.676 nan 8.210 nan 0.000 0.461 73 A N 4.705 127.652 122.820 0.212 0.000 2.303 73 A HA 0.387 4.709 4.320 0.004 0.000 0.320 73 A C -0.622 176.880 177.584 -0.137 0.000 1.192 73 A CA -0.564 51.523 52.037 0.084 0.000 0.821 73 A CB 0.849 19.869 19.000 0.035 0.000 1.188 73 A HN 0.649 nan 8.150 nan 0.000 0.492 74 D N 2.968 123.191 120.400 -0.295 0.000 2.374 74 D HA 0.240 4.883 4.640 0.004 0.000 0.240 74 D C 0.063 176.071 176.300 -0.487 0.000 1.229 74 D CA 0.088 53.593 54.000 -0.825 0.000 0.895 74 D CB 0.237 40.714 40.800 -0.540 0.000 1.046 74 D HN 0.429 nan 8.370 nan 0.000 0.498 75 L N 2.565 123.516 121.223 -0.452 0.000 2.848 75 L HA 0.173 4.516 4.340 0.004 0.000 0.240 75 L C 0.726 177.550 176.870 -0.076 0.000 1.232 75 L CA -0.343 54.334 54.840 -0.271 0.000 1.031 75 L CB -0.091 41.681 42.059 -0.480 0.000 1.338 75 L HN 0.156 nan 8.230 nan 0.000 0.509 76 S N 1.492 117.127 115.700 -0.108 0.000 2.576 76 S HA 0.121 4.594 4.470 0.004 0.000 0.272 76 S C -2.094 172.570 174.600 0.108 0.000 1.352 76 S CA -0.845 57.378 58.200 0.038 0.000 1.021 76 S CB 0.131 63.348 63.200 0.029 0.000 0.887 76 S HN 0.130 nan 8.310 nan 0.000 0.542 77 P HA 0.048 nan 4.420 nan 0.000 0.261 77 P C -0.921 176.489 177.300 0.183 0.000 1.173 77 P CA 0.324 63.511 63.100 0.146 0.000 0.760 77 P CB -0.044 31.717 31.700 0.101 0.000 0.783 78 F N 4.792 124.742 119.950 0.000 0.000 2.539 78 F HA 0.354 4.883 4.527 0.003 0.000 0.328 78 F C 0.713 176.491 175.800 -0.037 0.000 1.148 78 F CA -0.812 57.178 58.000 -0.017 0.000 0.940 78 F CB 1.180 40.178 39.000 -0.003 0.000 1.194 78 F HN 0.339 nan 8.300 nan 0.000 0.438 79 R N 3.430 123.571 120.500 -0.598 0.000 3.525 79 R HA -0.131 4.211 4.340 0.004 0.000 0.276 79 R C 0.284 176.425 176.300 -0.265 0.000 1.116 79 R CA 0.843 56.636 56.100 -0.511 0.000 0.745 79 R CB -1.761 28.125 30.300 -0.689 0.000 1.185 79 R HN 1.437 nan 8.270 nan 0.000 0.454 80 G N -1.892 106.774 108.800 -0.223 0.000 2.315 80 G HA2 -0.132 3.830 3.960 0.004 0.000 0.296 80 G HA3 -0.132 3.830 3.960 0.004 0.000 0.296 80 G C -0.067 174.710 174.900 -0.204 0.000 1.289 80 G CA -0.343 44.604 45.100 -0.255 0.000 0.996 80 G HN 0.174 nan 8.290 nan 0.000 0.487 81 H N 1.035 120.061 119.070 -0.074 0.000 2.546 81 H HA 0.096 4.654 4.556 0.004 0.000 0.277 81 H C 0.794 176.182 175.328 0.100 0.000 1.004 81 H CA 1.354 57.361 56.048 -0.068 0.000 1.231 81 H CB 0.257 29.800 29.762 -0.365 0.000 1.382 81 H HN 0.390 nan 8.280 nan 0.000 0.580 82 E N 1.763 122.105 120.200 0.236 0.000 2.301 82 E HA 0.203 4.556 4.350 0.004 0.000 0.275 82 E C -2.209 174.511 176.600 0.200 0.000 1.030 82 E CA -2.143 54.398 56.400 0.235 0.000 0.852 82 E CB 0.814 30.637 29.700 0.205 0.000 1.060 82 E HN 0.147 nan 8.360 nan 0.000 0.401 83 P HA -0.041 nan 4.420 nan 0.000 0.271 83 P C -0.346 177.038 177.300 0.140 0.000 1.244 83 P CA -0.231 62.934 63.100 0.107 0.000 0.793 83 P CB 0.416 32.090 31.700 -0.044 0.000 0.984 84 D N -0.189 120.259 120.400 0.080 0.000 2.425 84 D HA -0.022 4.621 4.640 0.004 0.000 0.247 84 D C 0.618 176.947 176.300 0.049 0.000 1.147 84 D CA 0.080 54.104 54.000 0.040 0.000 0.879 84 D CB 0.158 40.785 40.800 -0.288 0.000 1.179 84 D HN 0.189 nan 8.370 nan 0.000 0.456 85 C N 3.140 122.499 119.300 0.098 0.000 2.425 85 C HA 0.028 4.490 4.460 0.004 0.000 0.277 85 C C 2.499 177.557 174.990 0.113 0.000 1.280 85 C CA 1.044 60.120 59.018 0.097 0.000 1.744 85 C CB -1.177 26.620 27.740 0.096 0.000 1.989 85 C HN 0.873 nan 8.230 nan 0.000 0.491 86 G N 0.004 108.861 108.800 0.096 0.000 2.402 86 G HA2 -0.185 3.778 3.960 0.004 0.000 0.216 86 G HA3 -0.185 3.778 3.960 0.004 0.000 0.216 86 G C 1.682 176.672 174.900 0.151 0.000 1.162 86 G CA 1.602 46.767 45.100 0.108 0.000 0.777 86 G HN 0.499 nan 8.290 nan 0.000 0.539 87 T N 1.794 116.395 114.554 0.078 0.000 2.746 87 T HA -0.018 4.334 4.350 0.004 0.000 0.267 87 T C 2.804 177.549 174.700 0.075 0.000 1.039 87 T CA 1.537 63.673 62.100 0.060 0.000 1.142 87 T CB -0.382 68.458 68.868 -0.046 0.000 0.866 87 T HN 0.371 nan 8.240 nan 0.000 0.444 88 A N 1.098 123.952 122.820 0.056 0.000 1.902 88 A HA -0.048 4.275 4.320 0.004 0.000 0.217 88 A C 2.025 179.662 177.584 0.088 0.000 1.181 88 A CA 1.460 53.519 52.037 0.037 0.000 0.623 88 A CB -1.051 17.969 19.000 0.033 0.000 0.818 88 A HN 0.517 nan 8.150 nan 0.000 0.443 89 F N 0.919 120.873 119.950 0.007 0.000 2.095 89 F HA -0.217 4.311 4.527 0.003 0.000 0.298 89 F C 2.156 177.961 175.800 0.009 0.000 1.104 89 F CA 2.377 60.383 58.000 0.011 0.000 1.232 89 F CB -0.207 38.806 39.000 0.021 0.000 0.987 89 F HN 0.348 nan 8.300 nan 0.000 0.475 90 E N -0.244 120.118 120.200 0.269 0.000 2.106 90 E HA -0.169 4.184 4.350 0.004 0.000 0.192 90 E C 2.257 178.873 176.600 0.026 0.000 0.984 90 E CA 1.446 57.943 56.400 0.163 0.000 0.806 90 E CB -0.283 29.613 29.700 0.327 0.000 0.750 90 E HN 0.306 nan 8.360 nan 0.000 0.458 91 V N 0.655 120.587 119.914 0.030 0.000 2.343 91 V HA -0.205 3.918 4.120 0.004 0.000 0.247 91 V C 2.283 178.340 176.094 -0.062 0.000 1.051 91 V CA 1.975 64.272 62.300 -0.005 0.000 1.036 91 V CB -0.971 30.840 31.823 -0.021 0.000 0.654 91 V HN 0.437 nan 8.190 nan 0.000 0.451 92 G N -1.152 107.579 108.800 -0.115 0.000 2.421 92 G HA2 -0.276 3.687 3.960 0.004 0.000 0.216 92 G HA3 -0.276 3.687 3.960 0.004 0.000 0.216 92 G C 1.774 176.544 174.900 -0.216 0.000 1.171 92 G CA 1.325 46.324 45.100 -0.169 0.000 0.775 92 G HN 0.518 nan 8.290 nan 0.000 0.543 93 C N 0.909 120.018 119.300 -0.318 0.000 2.413 93 C HA 0.062 4.524 4.460 0.004 0.000 0.277 93 C C 3.573 178.474 174.990 -0.148 0.000 1.228 93 C CA 1.136 59.986 59.018 -0.280 0.000 1.731 93 C CB -1.037 26.523 27.740 -0.300 0.000 2.042 93 C HN 0.580 nan 8.230 nan 0.000 0.468 94 A N 0.330 123.088 122.820 -0.104 0.000 1.902 94 A HA 0.035 4.358 4.320 0.004 0.000 0.217 94 A C 2.363 179.930 177.584 -0.029 0.000 1.181 94 A CA 2.214 54.223 52.037 -0.046 0.000 0.623 94 A CB -0.956 18.043 19.000 -0.001 0.000 0.818 94 A HN 0.611 nan 8.150 nan 0.000 0.443 95 A N -0.101 122.695 122.820 -0.040 0.000 1.908 95 A HA 0.117 4.439 4.320 0.004 0.000 0.218 95 A C 2.503 180.066 177.584 -0.035 0.000 1.181 95 A CA 2.224 54.242 52.037 -0.031 0.000 0.627 95 A CB -1.043 17.933 19.000 -0.040 0.000 0.818 95 A HN 1.121 nan 8.150 nan 0.000 0.445 96 A N -0.596 122.190 122.820 -0.058 0.000 1.972 96 A HA 0.059 4.382 4.320 0.004 0.000 0.219 96 A C 1.869 179.431 177.584 -0.036 0.000 1.169 96 A CA 1.336 53.342 52.037 -0.053 0.000 0.635 96 A CB -0.477 18.477 19.000 -0.077 0.000 0.810 96 A HN 0.471 nan 8.150 nan 0.000 0.446 97 L N -0.958 120.245 121.223 -0.034 0.000 2.612 97 L HA 0.095 4.437 4.340 0.004 0.000 0.230 97 L C 0.818 177.692 176.870 0.006 0.000 1.140 97 L CA 0.241 55.071 54.840 -0.017 0.000 0.896 97 L CB -0.476 41.569 42.059 -0.024 0.000 1.065 97 L HN 0.505 nan 8.230 nan 0.000 0.447 98 N N 0.434 119.139 118.700 0.008 0.000 2.725 98 N HA -0.178 4.564 4.740 0.004 0.000 0.249 98 N C 0.015 175.560 175.510 0.058 0.000 1.103 98 N CA 0.684 53.750 53.050 0.027 0.000 0.707 98 N CB -0.394 38.107 38.487 0.024 0.000 1.043 98 N HN 0.159 nan 8.380 nan 0.000 0.553 102 L N 4.289 125.617 121.223 0.176 0.000 2.356 102 L HA 0.880 5.222 4.340 0.004 0.000 0.277 102 L C 0.160 177.194 176.870 0.274 0.000 0.996 102 L CA -0.456 54.525 54.840 0.236 0.000 0.822 102 L CB 2.349 44.527 42.059 0.197 0.000 1.256 102 L HN 0.823 nan 8.230 nan 0.000 0.413 103 T N -0.342 114.425 114.554 0.355 0.000 2.908 103 T HA 0.809 5.162 4.350 0.004 0.000 0.290 103 T C -0.655 174.358 174.700 0.523 0.000 1.034 103 T CA -0.612 61.676 62.100 0.314 0.000 1.010 103 T CB 1.980 70.962 68.868 0.190 0.000 1.068 103 T HN 0.398 nan 8.240 nan 0.000 0.481 104 F N -0.974 119.153 119.950 0.295 0.000 2.629 104 F HA 0.893 5.424 4.527 0.006 0.000 0.316 104 F C -0.726 175.245 175.800 0.286 0.000 1.081 104 F CA -0.913 57.277 58.000 0.317 0.000 0.954 104 F CB 1.824 41.008 39.000 0.306 0.000 1.337 104 F HN 0.853 nan 8.300 nan 0.000 0.474 105 T N -0.467 114.328 114.554 0.401 0.000 2.932 105 T HA 0.353 4.706 4.350 0.004 0.000 0.318 105 T C 0.288 175.179 174.700 0.318 0.000 1.265 105 T CA 0.011 62.266 62.100 0.258 0.000 1.036 105 T CB 1.394 70.435 68.868 0.289 0.000 1.209 105 T HN 1.130 nan 8.240 nan 0.000 0.484 106 S N 1.860 117.711 115.700 0.251 0.000 2.561 106 S HA 0.144 4.616 4.470 0.004 0.000 0.225 106 S C 0.309 175.000 174.600 0.153 0.000 0.977 106 S CA 0.287 58.614 58.200 0.212 0.000 0.926 106 S CB -0.056 63.251 63.200 0.179 0.000 0.769 106 S HN 0.678 nan 8.310 nan 0.000 0.533 107 D N 0.264 120.751 120.400 0.144 0.000 2.402 107 D HA 0.425 5.067 4.640 0.004 0.000 0.252 107 D C 0.005 176.346 176.300 0.069 0.000 1.294 107 D CA -0.392 53.668 54.000 0.099 0.000 0.948 107 D CB 1.234 42.094 40.800 0.100 0.000 1.202 107 D HN -0.111 nan 8.370 nan 0.000 0.561 108 R N 1.288 121.811 120.500 0.038 0.000 2.317 108 R HA 0.256 4.599 4.340 0.004 0.000 0.208 108 R C 0.629 176.887 176.300 -0.069 0.000 0.914 108 R CA -0.082 56.007 56.100 -0.019 0.000 1.060 108 R CB 0.152 30.454 30.300 0.003 0.000 1.015 108 R HN 0.186 nan 8.270 nan 0.000 0.498 109 R N 1.782 122.253 120.500 -0.049 0.000 2.734 109 R HA -0.008 4.335 4.340 0.004 0.000 0.266 109 R C 0.336 176.578 176.300 -0.097 0.000 1.044 109 R CA 0.075 56.136 56.100 -0.066 0.000 1.128 109 R CB 0.099 30.366 30.300 -0.056 0.000 1.010 109 R HN 0.236 nan 8.270 nan 0.000 0.461 113 E N 1.628 121.812 120.200 -0.027 0.000 2.072 113 E HA -0.077 4.275 4.350 0.004 0.000 0.190 113 E C 1.255 177.791 176.600 -0.108 0.000 0.982 113 E CA 1.043 57.411 56.400 -0.053 0.000 0.803 113 E CB 0.180 29.847 29.700 -0.056 0.000 0.755 113 E HN 0.171 nan 8.360 nan 0.000 0.453 114 K N 0.022 120.306 120.400 -0.193 0.000 2.057 114 K HA -0.133 4.190 4.320 0.004 0.000 0.206 114 K C 1.761 177.956 176.600 -0.676 0.000 1.050 114 K CA 1.251 57.220 56.287 -0.529 0.000 0.935 114 K CB -0.109 31.943 32.500 -0.747 0.000 0.715 114 K HN 0.163 nan 8.250 nan 0.000 0.439 115 Y N -0.203 119.909 120.300 -0.314 0.000 2.519 115 Y HA 0.056 4.609 4.550 0.005 0.000 0.287 115 Y C 1.538 177.405 175.900 -0.055 0.000 1.128 115 Y CA 0.732 58.754 58.100 -0.130 0.000 1.282 115 Y CB 0.432 38.860 38.460 -0.054 0.000 1.027 115 Y HN 0.294 nan 8.280 nan 0.000 0.551 116 G N 0.127 108.955 108.800 0.046 0.000 2.155 116 G HA2 -0.255 3.707 3.960 0.004 0.000 0.257 116 G HA3 -0.255 3.707 3.960 0.004 0.000 0.257 116 G C 0.228 175.153 174.900 0.040 0.000 0.983 116 G CA 0.542 45.659 45.100 0.029 0.000 0.676 116 G HN 0.483 nan 8.290 nan 0.000 0.528 117 S N -2.886 112.848 115.700 0.058 0.000 2.636 117 S HA 0.613 5.086 4.470 0.004 0.000 0.266 117 S C 1.042 175.651 174.600 0.015 0.000 1.147 117 S CA 0.584 58.804 58.200 0.033 0.000 0.815 117 S CB 0.660 63.883 63.200 0.038 0.000 1.119 117 S HN 1.427 nan 8.310 nan 0.000 0.470 118 G N 0.176 108.969 108.800 -0.012 0.000 2.920 118 G HA2 0.379 4.342 3.960 0.004 0.000 0.208 118 G HA3 0.379 4.342 3.960 0.004 0.000 0.208 118 G C 0.349 175.217 174.900 -0.054 0.000 1.159 118 G CA 0.853 45.932 45.100 -0.036 0.000 0.784 118 G HN 1.347 nan 8.290 nan 0.000 0.535 119 V N -1.749 118.138 119.914 -0.045 0.000 3.040 119 V HA 0.667 4.790 4.120 0.004 0.000 0.312 119 V C -0.702 175.358 176.094 -0.058 0.000 1.115 119 V CA -1.212 61.049 62.300 -0.066 0.000 0.998 119 V CB 2.030 33.831 31.823 -0.036 0.000 1.042 119 V HN 0.117 nan 8.190 nan 0.000 0.433 120 D N 1.809 122.149 120.400 -0.099 0.000 2.440 120 D HA 0.205 4.847 4.640 0.004 0.000 0.269 120 D C 1.118 177.445 176.300 0.045 0.000 1.249 120 D CA -0.037 53.958 54.000 -0.009 0.000 1.055 120 D CB 0.551 41.309 40.800 -0.071 0.000 1.104 120 D HN 0.806 nan 8.370 nan 0.000 0.561 121 K N -1.244 119.208 120.400 0.086 0.000 2.280 121 K HA -0.116 4.206 4.320 0.004 0.000 0.202 121 K C 0.028 176.647 176.600 0.033 0.000 1.047 121 K CA 1.207 57.530 56.287 0.061 0.000 0.942 121 K CB -0.187 32.354 32.500 0.068 0.000 0.739 121 K HN 0.250 nan 8.250 nan 0.000 0.457 122 D N 0.867 121.281 120.400 0.023 0.000 2.388 122 D HA 0.007 4.650 4.640 0.004 0.000 0.221 122 D C -0.320 175.980 176.300 -0.001 0.000 1.133 122 D CA -0.064 53.943 54.000 0.011 0.000 0.831 122 D CB 0.131 40.938 40.800 0.010 0.000 0.962 122 D HN 0.231 nan 8.370 nan 0.000 0.502 123 N N 0.469 119.166 118.700 -0.004 0.000 2.782 123 N HA -0.176 4.567 4.740 0.004 0.000 0.251 123 N C -0.879 174.616 175.510 -0.025 0.000 1.101 123 N CA 0.329 53.371 53.050 -0.013 0.000 0.764 123 N CB -1.515 36.968 38.487 -0.007 0.000 1.122 123 N HN 0.268 nan 8.380 nan 0.000 0.561 124 L N 0.901 122.101 121.223 -0.038 0.000 2.312 124 L HA 0.354 4.696 4.340 0.004 0.000 0.281 124 L C 1.065 177.885 176.870 -0.084 0.000 1.070 124 L CA -0.698 54.111 54.840 -0.051 0.000 0.805 124 L CB 0.919 42.948 42.059 -0.049 0.000 1.174 124 L HN 0.042 nan 8.230 nan 0.000 0.434 125 R N 1.821 122.282 120.500 -0.064 0.000 2.570 125 R HA 0.203 4.546 4.340 0.004 0.000 0.277 125 R C -0.758 175.477 176.300 -0.108 0.000 1.039 125 R CA -0.272 55.788 56.100 -0.068 0.000 1.065 125 R CB 0.540 30.822 30.300 -0.031 0.000 0.964 125 R HN 0.322 nan 8.270 nan 0.000 0.428 126 V N 3.714 123.551 119.914 -0.128 0.000 2.394 126 V HA 0.086 4.209 4.120 0.004 0.000 0.282 126 V C 0.386 176.454 176.094 -0.043 0.000 1.031 126 V CA -0.632 61.576 62.300 -0.153 0.000 0.881 126 V CB 1.398 33.090 31.823 -0.218 0.000 0.982 126 V HN 0.726 nan 8.190 nan 0.000 0.451 127 E N 2.805 123.021 120.200 0.027 0.000 2.481 127 E HA 0.219 4.571 4.350 0.004 0.000 0.263 127 E C 0.670 177.310 176.600 0.068 0.000 0.992 127 E CA 0.437 56.919 56.400 0.138 0.000 0.938 127 E CB 0.699 30.555 29.700 0.260 0.000 0.933 127 E HN 0.888 nan 8.360 nan 0.000 0.453 128 G N 2.517 111.279 108.800 -0.064 0.000 4.928 128 G HA2 0.309 4.272 3.960 0.004 0.000 0.321 128 G HA3 0.309 4.272 3.960 0.004 0.000 0.321 128 G C -0.434 174.204 174.900 -0.437 0.000 1.455 128 G CA -0.334 44.633 45.100 -0.222 0.000 1.081 128 G HN 0.407 nan 8.290 nan 0.000 0.569 129 F N 0.254 120.171 119.950 -0.055 0.000 2.698 129 F HA 0.311 4.840 4.527 0.004 0.000 0.304 129 F C 1.682 177.415 175.800 -0.113 0.000 1.108 129 F CA -0.197 57.763 58.000 -0.068 0.000 1.263 129 F CB 1.178 40.145 39.000 -0.054 0.000 1.013 129 F HN 0.387 nan 8.300 nan 0.000 0.532 130 G N 1.673 110.470 108.800 -0.006 0.000 2.249 130 G HA2 -0.296 3.667 3.960 0.004 0.000 0.273 130 G HA3 -0.296 3.667 3.960 0.004 0.000 0.273 130 G C -0.254 174.560 174.900 -0.143 0.000 1.036 130 G CA 0.129 45.187 45.100 -0.072 0.000 0.824 130 G HN 0.343 nan 8.290 nan 0.000 0.504 131 L N -0.628 120.509 121.223 -0.142 0.000 2.341 131 L HA 0.514 4.857 4.340 0.004 0.000 0.267 131 L C -1.075 175.612 176.870 -0.305 0.000 1.009 131 L CA -2.482 52.181 54.840 -0.295 0.000 0.819 131 L CB 2.365 44.250 42.059 -0.290 0.000 1.323 131 L HN -0.105 nan 8.230 nan 0.000 0.425 132 P HA 0.017 nan 4.420 nan 0.000 0.236 132 P C -0.510 176.587 177.300 -0.340 0.000 1.177 132 P CA 0.887 63.690 63.100 -0.494 0.000 0.773 132 P CB 0.075 31.395 31.700 -0.634 0.000 0.878 133 F N -3.775 116.207 119.950 0.052 0.000 2.831 133 F HA 0.415 4.945 4.527 0.005 0.000 0.318 133 F C -0.258 175.582 175.800 0.067 0.000 1.174 133 F CA -1.816 56.231 58.000 0.079 0.000 0.918 133 F CB -0.065 38.983 39.000 0.080 0.000 1.364 133 F HN -0.407 nan 8.300 nan 0.000 0.475 134 N N 2.149 121.079 118.700 0.384 0.000 2.217 134 N HA -0.044 4.699 4.740 0.004 0.000 0.268 134 N C -0.275 175.372 175.510 0.228 0.000 1.290 134 N CA 0.071 53.254 53.050 0.222 0.000 0.831 134 N CB 0.439 39.012 38.487 0.144 0.000 1.057 134 N HN 0.730 nan 8.380 nan 0.000 0.481 138 Y N 2.739 123.132 120.300 0.154 0.000 2.331 138 Y HA 0.430 4.982 4.550 0.004 0.000 0.338 138 Y C 0.417 176.353 175.900 0.060 0.000 0.992 138 Y CA -0.687 57.505 58.100 0.153 0.000 1.121 138 Y CB 1.063 39.612 38.460 0.149 0.000 1.184 138 Y HN 0.198 nan 8.280 nan 0.000 0.469 139 D N 2.498 122.601 120.400 -0.495 0.000 2.469 139 D HA 0.243 4.886 4.640 0.004 0.000 0.215 139 D C 1.324 177.309 176.300 -0.526 0.000 1.154 139 D CA 0.463 54.233 54.000 -0.383 0.000 0.832 139 D CB 0.375 41.075 40.800 -0.166 0.000 1.008 139 D HN 0.887 nan 8.370 nan 0.000 0.506 140 G N -0.281 107.852 108.800 -1.111 0.000 2.238 140 G HA2 -0.228 3.735 3.960 0.004 0.000 0.217 140 G HA3 -0.228 3.735 3.960 0.004 0.000 0.217 140 G C 0.118 174.799 174.900 -0.367 0.000 0.996 140 G CA 0.002 44.718 45.100 -0.640 0.000 0.632 140 G HN 0.331 nan 8.290 nan 0.000 0.503 141 V N 2.137 121.837 119.914 -0.356 0.000 2.686 141 V HA 0.376 4.498 4.120 0.004 0.000 0.295 141 V C 1.089 177.044 176.094 -0.232 0.000 1.055 141 V CA 0.025 62.185 62.300 -0.234 0.000 1.050 141 V CB 1.617 33.315 31.823 -0.208 0.000 0.984 141 V HN 0.509 nan 8.190 nan 0.000 0.482 142 E N 3.112 123.122 120.200 -0.316 0.000 2.502 142 E HA 0.007 4.360 4.350 0.004 0.000 0.261 142 E C -0.741 175.481 176.600 -0.631 0.000 0.974 142 E CA -0.344 55.804 56.400 -0.421 0.000 0.936 142 E CB 0.773 30.130 29.700 -0.572 0.000 0.926 142 E HN 0.485 nan 8.360 nan 0.000 0.459 143 V N 6.447 126.202 119.914 -0.264 0.000 2.405 143 V HA 0.094 4.217 4.120 0.004 0.000 0.264 143 V C -0.045 175.942 176.094 -0.178 0.000 1.048 143 V CA -0.014 62.225 62.300 -0.103 0.000 0.966 143 V CB -0.496 31.368 31.823 0.069 0.000 1.015 143 V HN 0.467 nan 8.190 nan 0.000 0.477 144 F N 3.281 123.349 119.950 0.196 0.000 2.375 144 F HA 0.300 4.829 4.527 0.004 0.000 0.313 144 F C 1.327 177.275 175.800 0.247 0.000 1.176 144 F CA -0.731 57.380 58.000 0.185 0.000 1.142 144 F CB 0.518 39.613 39.000 0.159 0.000 1.275 144 F HN 0.635 nan 8.300 nan 0.000 0.544 145 D N -1.862 118.770 120.400 0.387 0.000 2.369 145 D HA 0.144 4.786 4.640 0.004 0.000 0.211 145 D C -0.143 176.332 176.300 0.291 0.000 1.077 145 D CA 0.173 54.356 54.000 0.306 0.000 0.842 145 D CB -0.058 40.862 40.800 0.199 0.000 0.947 145 D HN 0.363 nan 8.370 nan 0.000 0.509 146 S N -2.070 113.730 115.700 0.166 0.000 2.587 146 S HA 0.318 4.790 4.470 0.004 0.000 0.269 146 S C 0.066 174.203 174.600 -0.772 0.000 1.154 146 S CA -0.982 57.076 58.200 -0.236 0.000 0.824 146 S CB 0.198 63.356 63.200 -0.070 0.000 1.118 146 S HN -0.102 nan 8.310 nan 0.000 0.462 147 F N 1.811 120.937 119.950 -1.373 0.000 2.095 147 F HA -0.023 4.507 4.527 0.004 0.000 0.298 147 F C 2.117 177.700 175.800 -0.361 0.000 1.104 147 F CA 2.353 59.795 58.000 -0.931 0.000 1.232 147 F CB -0.332 38.305 39.000 -0.604 0.000 0.987 147 F HN 0.784 nan 8.300 nan 0.000 0.475 148 E N 0.058 120.221 120.200 -0.062 0.000 2.085 148 E HA -0.182 4.171 4.350 0.004 0.000 0.194 148 E C 2.383 178.951 176.600 -0.053 0.000 0.994 148 E CA 1.736 58.156 56.400 0.033 0.000 0.801 148 E CB -0.611 29.127 29.700 0.062 0.000 0.743 148 E HN 0.295 nan 8.360 nan 0.000 0.453 149 S N 0.096 115.733 115.700 -0.105 0.000 2.383 149 S HA -0.104 4.369 4.470 0.004 0.000 0.227 149 S C 2.018 176.325 174.600 -0.488 0.000 1.026 149 S CA 0.858 58.988 58.200 -0.116 0.000 0.981 149 S CB -0.267 62.981 63.200 0.081 0.000 0.818 149 S HN 0.414 nan 8.310 nan 0.000 0.472 150 A N 0.979 123.394 122.820 -0.674 0.000 1.898 150 A HA -0.052 4.271 4.320 0.004 0.000 0.216 150 A C 1.870 179.164 177.584 -0.483 0.000 1.181 150 A CA 1.250 52.670 52.037 -1.027 0.000 0.620 150 A CB -0.810 17.893 19.000 -0.495 0.000 0.819 150 A HN 0.483 nan 8.150 nan 0.000 0.442 151 F N 0.868 120.494 119.950 -0.539 0.000 2.171 151 F HA -0.096 4.434 4.527 0.004 0.000 0.300 151 F C 2.043 177.792 175.800 -0.084 0.000 1.090 151 F CA 1.716 59.518 58.000 -0.330 0.000 1.293 151 F CB -0.234 38.538 39.000 -0.380 0.000 1.013 151 F HN 0.148 nan 8.300 nan 0.000 0.486 152 K N -1.153 119.130 120.400 -0.196 0.000 2.057 152 K HA -0.256 4.066 4.320 0.004 0.000 0.207 152 K C 2.088 178.609 176.600 -0.132 0.000 1.049 152 K CA 1.872 58.042 56.287 -0.196 0.000 0.931 152 K CB -0.734 31.713 32.500 -0.088 0.000 0.714 152 K HN 0.397 nan 8.250 nan 0.000 0.440 153 Y N 0.603 120.766 120.300 -0.227 0.000 2.181 153 Y HA -0.289 4.264 4.550 0.005 0.000 0.288 153 Y C 2.088 177.960 175.900 -0.047 0.000 1.146 153 Y CA 1.498 59.534 58.100 -0.106 0.000 1.164 153 Y CB -0.297 38.097 38.460 -0.109 0.000 0.982 153 Y HN 0.036 nan 8.280 nan 0.000 0.515 154 F N 0.376 120.334 119.950 0.013 0.000 2.095 154 F HA -0.283 4.247 4.527 0.005 0.000 0.298 154 F C 1.850 177.585 175.800 -0.109 0.000 1.104 154 F CA 1.939 59.945 58.000 0.010 0.000 1.232 154 F CB -0.589 38.419 39.000 0.014 0.000 0.987 154 F HN 0.032 nan 8.300 nan 0.000 0.475 155 L N -0.077 121.027 121.223 -0.199 0.000 2.131 155 L HA -0.186 4.157 4.340 0.004 0.000 0.210 155 L C 2.701 179.408 176.870 -0.271 0.000 1.092 155 L CA 1.127 55.796 54.840 -0.284 0.000 0.759 155 L CB -1.075 40.773 42.059 -0.351 0.000 0.903 155 L HN 0.288 nan 8.230 nan 0.000 0.435 156 A N -0.679 121.978 122.820 -0.272 0.000 2.067 156 A HA -0.064 4.258 4.320 0.004 0.000 0.217 156 A C 1.842 179.240 177.584 -0.310 0.000 1.156 156 A CA 1.068 52.949 52.037 -0.260 0.000 0.683 156 A CB -0.166 18.688 19.000 -0.245 0.000 0.808 156 A HN 0.435 nan 8.150 nan 0.000 0.455 157 N N -2.473 115.994 118.700 -0.388 0.000 2.181 157 N HA 0.184 4.927 4.740 0.004 0.000 0.207 157 N C -0.956 174.388 175.510 -0.277 0.000 1.182 157 N CA 0.123 52.957 53.050 -0.360 0.000 0.893 157 N CB 0.770 38.946 38.487 -0.518 0.000 1.032 157 N HN 0.408 nan 8.380 nan 0.000 0.513 158 F N 3.289 122.923 119.950 -0.528 0.000 2.660 158 F HA 0.368 4.898 4.527 0.005 0.000 0.352 158 F C -2.377 173.146 175.800 -0.462 0.000 1.257 158 F CA -1.768 55.901 58.000 -0.551 0.000 1.200 158 F CB 1.470 39.911 39.000 -0.930 0.000 1.473 158 F HN -0.158 nan 8.300 nan 0.000 0.561 159 P HA 0.240 nan 4.420 nan 0.000 0.276 159 P C -0.186 177.127 177.300 0.023 0.000 1.252 159 P CA -0.147 62.902 63.100 -0.086 0.000 0.802 159 P CB 1.370 32.999 31.700 -0.118 0.000 1.035 160 S N 0.000 115.731 115.700 0.052 0.000 2.498 160 S HA 0.000 4.473 4.470 0.004 0.000 0.327 160 S CA 0.000 58.260 58.200 0.099 0.000 1.107 160 S CB 0.000 63.246 63.200 0.077 0.000 0.593 160 S HN 0.000 nan 8.310 nan 0.000 0.517