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 2f1d_1_H DATA FIRST_RESID 10 DATA SEQUENCE GRIGEVKRVT KETNVSVKIN LDGTGVADSS SGIPFLDHML DQLASHGLFD DATA SEQUENCE VHVRATGDVH IDDHHTNEDI ALAIGTALLK ALGERKGINR FGDFTAPLDE DATA SEQUENCE ALIHVSLDLS GRPYLGYNLE IPTQRVGTYD TQLVEHFFQS LVNTSGMTLH DATA SEQUENCE IRQLAGENSH HIIEATFKAF ARALRQATET DPR 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 10 G C 0.000 174.908 174.900 0.014 0.000 0.946 10 G CA 0.000 45.107 45.100 0.012 0.000 0.502 11 R N 0.958 121.470 120.500 0.021 0.000 2.248 11 R HA 0.504 4.844 4.340 0.000 0.000 0.337 11 R C -0.674 175.637 176.300 0.018 0.000 1.085 11 R CA 0.078 56.190 56.100 0.019 0.000 0.934 11 R CB 0.291 30.605 30.300 0.024 0.000 1.034 11 R HN 0.240 nan 8.270 nan 0.000 0.465 12 I N 2.145 122.720 120.570 0.009 0.000 2.447 12 I HA 0.312 4.482 4.170 0.000 0.000 0.287 12 I C 0.359 176.476 176.117 -0.001 0.000 1.023 12 I CA -0.542 60.762 61.300 0.007 0.000 1.083 12 I CB 2.055 40.057 38.000 0.004 0.000 1.245 12 I HN 0.635 nan 8.210 nan 0.000 0.434 13 G N 5.287 114.085 108.800 -0.003 0.000 2.487 13 G HA2 0.561 4.521 3.960 0.000 0.000 0.314 13 G HA3 0.561 4.521 3.960 0.000 0.000 0.314 13 G C -0.852 174.049 174.900 0.001 0.000 1.267 13 G CA -0.294 44.801 45.100 -0.007 0.000 0.937 13 G HN 0.609 nan 8.290 nan 0.000 0.481 14 E N 0.764 120.965 120.200 0.002 0.000 2.212 14 E HA 0.646 4.996 4.350 0.000 0.000 0.268 14 E C -1.146 175.459 176.600 0.008 0.000 0.902 14 E CA -0.705 55.702 56.400 0.011 0.000 0.779 14 E CB 2.761 32.465 29.700 0.006 0.000 1.172 14 E HN 0.257 nan 8.360 nan 0.000 0.409 15 V N 1.621 121.545 119.914 0.016 0.000 2.752 15 V HA 0.490 4.610 4.120 0.000 0.000 0.302 15 V C -0.533 175.571 176.094 0.017 0.000 1.133 15 V CA -0.942 61.363 62.300 0.009 0.000 0.919 15 V CB 1.439 33.262 31.823 -0.000 0.000 1.026 15 V HN 0.674 nan 8.190 nan 0.000 0.429 16 K N 3.219 123.627 120.400 0.013 0.000 2.274 16 K HA 0.904 5.224 4.320 0.000 0.000 0.262 16 K C -0.478 176.126 176.600 0.006 0.000 0.961 16 K CA -0.858 55.437 56.287 0.014 0.000 0.833 16 K CB 1.992 34.502 32.500 0.016 0.000 1.102 16 K HN 0.724 nan 8.250 nan 0.000 0.436 17 R N 1.911 122.414 120.500 0.005 0.000 2.502 17 R HA 0.508 4.848 4.340 0.000 0.000 0.298 17 R C -1.829 174.472 176.300 0.002 0.000 1.018 17 R CA -0.537 55.562 56.100 -0.000 0.000 0.899 17 R CB 1.850 32.146 30.300 -0.007 0.000 1.181 17 R HN 0.450 nan 8.270 nan 0.000 0.444 18 V N 3.895 123.810 119.914 0.001 0.000 2.409 18 V HA 0.366 4.486 4.120 0.000 0.000 0.291 18 V C 0.623 176.716 176.094 -0.002 0.000 1.020 18 V CA -0.618 61.684 62.300 0.003 0.000 0.848 18 V CB 1.542 33.368 31.823 0.006 0.000 0.990 18 V HN 0.924 nan 8.190 nan 0.000 0.430 19 T N 1.491 116.043 114.554 -0.002 0.000 2.876 19 T HA 0.587 4.937 4.350 0.000 0.000 0.277 19 T C 1.226 175.923 174.700 -0.005 0.000 0.997 19 T CA 0.067 62.161 62.100 -0.011 0.000 0.966 19 T CB 1.395 70.248 68.868 -0.026 0.000 1.312 19 T HN 0.607 nan 8.240 nan 0.000 0.598 20 K N -0.502 119.890 120.400 -0.014 0.000 2.432 20 K HA 0.149 4.469 4.320 0.000 0.000 0.196 20 K C 1.668 178.277 176.600 0.015 0.000 1.038 20 K CA 1.342 57.627 56.287 -0.003 0.000 0.986 20 K CB -0.871 31.622 32.500 -0.012 0.000 0.782 20 K HN 0.842 nan 8.250 nan 0.000 0.485 21 E N -0.713 119.493 120.200 0.010 0.000 2.399 21 E HA 0.082 4.432 4.350 0.000 0.000 0.205 21 E C 0.616 177.267 176.600 0.085 0.000 0.906 21 E CA 0.729 57.166 56.400 0.061 0.000 0.998 21 E CB 1.300 31.010 29.700 0.017 0.000 1.002 21 E HN 0.574 nan 8.360 nan 0.000 0.501 22 T N -1.516 113.068 114.554 0.050 0.000 2.883 22 T HA 0.437 4.787 4.350 0.000 0.000 0.296 22 T C -1.056 173.662 174.700 0.030 0.000 1.117 22 T CA -1.019 61.111 62.100 0.050 0.000 1.006 22 T CB 1.798 70.695 68.868 0.048 0.000 1.191 22 T HN -0.109 nan 8.240 nan 0.000 0.508 23 N N 1.281 119.998 118.700 0.028 0.000 2.577 23 N HA 0.439 5.179 4.740 0.000 0.000 0.275 23 N C -1.749 173.771 175.510 0.017 0.000 1.091 23 N CA -0.273 52.789 53.050 0.020 0.000 0.843 23 N CB 1.841 40.340 38.487 0.020 0.000 1.295 23 N HN 0.580 nan 8.380 nan 0.000 0.530 24 V N 1.756 121.678 119.914 0.013 0.000 2.495 24 V HA 0.572 4.692 4.120 0.000 0.000 0.298 24 V C -0.078 176.025 176.094 0.015 0.000 1.031 24 V CA -0.641 61.665 62.300 0.010 0.000 0.871 24 V CB 1.595 33.421 31.823 0.005 0.000 0.988 24 V HN 0.680 nan 8.190 nan 0.000 0.432 25 S N 4.358 120.068 115.700 0.018 0.000 2.571 25 S HA 0.871 5.341 4.470 0.000 0.000 0.284 25 S C -1.394 173.237 174.600 0.051 0.000 1.128 25 S CA -0.427 57.800 58.200 0.045 0.000 0.970 25 S CB 1.826 65.071 63.200 0.074 0.000 1.039 25 S HN 0.511 nan 8.310 nan 0.000 0.485 26 V N 2.449 122.410 119.914 0.078 0.000 2.808 26 V HA 0.932 5.052 4.120 0.000 0.000 0.308 26 V C -0.169 175.995 176.094 0.115 0.000 1.099 26 V CA -0.631 61.719 62.300 0.082 0.000 0.920 26 V CB 1.746 33.589 31.823 0.033 0.000 1.014 26 V HN 1.180 nan 8.190 nan 0.000 0.425 27 K N 3.384 123.877 120.400 0.155 0.000 2.482 27 K HA 0.939 5.259 4.320 0.000 0.000 0.251 27 K C -1.450 175.199 176.600 0.081 0.000 0.936 27 K CA -0.399 55.947 56.287 0.098 0.000 0.791 27 K CB 1.984 34.527 32.500 0.072 0.000 1.213 27 K HN 0.665 nan 8.250 nan 0.000 0.428 28 I N 1.851 122.444 120.570 0.038 0.000 2.533 28 I HA 0.362 4.532 4.170 0.000 0.000 0.290 28 I C -0.617 175.516 176.117 0.026 0.000 1.056 28 I CA -1.001 60.314 61.300 0.024 0.000 1.057 28 I CB 2.479 40.455 38.000 -0.042 0.000 1.240 28 I HN 0.699 nan 8.210 nan 0.000 0.423 29 N N 6.500 125.241 118.700 0.068 0.000 2.469 29 N HA 0.359 5.099 4.740 0.000 0.000 0.253 29 N C 0.429 176.034 175.510 0.159 0.000 0.970 29 N CA -0.277 52.822 53.050 0.082 0.000 0.940 29 N CB 1.513 40.044 38.487 0.074 0.000 1.128 29 N HN 0.653 nan 8.380 nan 0.000 0.503 30 L N 1.281 122.584 121.223 0.134 0.000 2.291 30 L HA 0.021 4.361 4.340 0.000 0.000 0.214 30 L C 0.095 177.105 176.870 0.234 0.000 1.120 30 L CA 0.919 55.907 54.840 0.245 0.000 0.799 30 L CB 0.097 42.230 42.059 0.124 0.000 0.925 30 L HN 0.419 nan 8.230 nan 0.000 0.446 31 D N 0.413 120.886 120.400 0.121 0.000 3.123 31 D HA 0.202 4.842 4.640 0.000 0.000 0.305 31 D C 0.737 177.059 176.300 0.037 0.000 1.373 31 D CA 0.094 54.129 54.000 0.059 0.000 0.889 31 D CB 0.730 41.550 40.800 0.034 0.000 1.070 31 D HN 0.133 nan 8.370 nan 0.000 0.494 32 G N 0.162 108.993 108.800 0.052 0.000 2.546 32 G HA2 0.214 4.174 3.960 0.000 0.000 0.239 32 G HA3 0.214 4.174 3.960 0.000 0.000 0.239 32 G C 0.747 175.637 174.900 -0.016 0.000 1.476 32 G CA 0.234 45.353 45.100 0.032 0.000 1.064 32 G HN 0.195 nan 8.290 nan 0.000 0.561 33 T N -3.703 110.840 114.554 -0.018 0.000 3.253 33 T HA 0.419 4.769 4.350 0.000 0.000 0.299 33 T C 1.023 175.696 174.700 -0.045 0.000 0.927 33 T CA 1.078 63.154 62.100 -0.039 0.000 0.926 33 T CB -0.260 68.593 68.868 -0.026 0.000 1.183 33 T HN 2.264 nan 8.240 nan 0.000 0.557 34 G N 1.080 109.861 108.800 -0.031 0.000 2.215 34 G HA2 -0.133 3.827 3.960 0.000 0.000 0.198 34 G HA3 -0.133 3.827 3.960 0.000 0.000 0.198 34 G C -0.242 174.658 174.900 -0.001 0.000 1.047 34 G CA -0.188 44.894 45.100 -0.030 0.000 0.747 34 G HN 0.761 nan 8.290 nan 0.000 0.495 35 V N 0.755 120.683 119.914 0.023 0.000 2.432 35 V HA 0.669 4.789 4.120 0.000 0.000 0.271 35 V C 0.873 176.994 176.094 0.045 0.000 1.046 35 V CA 0.142 62.460 62.300 0.029 0.000 0.945 35 V CB 1.382 33.225 31.823 0.032 0.000 0.992 35 V HN 1.206 nan 8.190 nan 0.000 0.471 36 A N 3.747 126.585 122.820 0.031 0.000 2.249 36 A HA 0.621 4.941 4.320 0.000 0.000 0.314 36 A C -0.100 177.500 177.584 0.026 0.000 1.290 36 A CA -0.277 51.776 52.037 0.026 0.000 0.893 36 A CB 0.293 19.296 19.000 0.005 0.000 1.165 36 A HN 0.787 nan 8.150 nan 0.000 0.530 37 D N 1.789 122.208 120.400 0.032 0.000 2.772 37 D HA 0.279 4.919 4.640 0.000 0.000 0.326 37 D C -0.850 175.422 176.300 -0.046 0.000 1.207 37 D CA 0.078 54.097 54.000 0.031 0.000 0.777 37 D CB 0.357 41.233 40.800 0.128 0.000 1.169 37 D HN 0.213 nan 8.370 nan 0.000 0.506 38 S N 0.256 115.923 115.700 -0.055 0.000 2.456 38 S HA 0.529 4.999 4.470 0.000 0.000 0.316 38 S C -0.485 174.070 174.600 -0.075 0.000 1.089 38 S CA -0.756 57.391 58.200 -0.088 0.000 1.101 38 S CB 1.575 64.727 63.200 -0.080 0.000 0.995 38 S HN 0.184 nan 8.310 nan 0.000 0.468 39 S N 2.180 117.828 115.700 -0.087 0.000 2.733 39 S HA 0.403 4.873 4.470 0.000 0.000 0.307 39 S C 0.618 175.185 174.600 -0.054 0.000 1.127 39 S CA -0.567 57.598 58.200 -0.058 0.000 1.097 39 S CB 0.387 63.560 63.200 -0.044 0.000 1.003 39 S HN 0.671 nan 8.310 nan 0.000 0.477 40 S N 2.951 118.627 115.700 -0.041 0.000 2.526 40 S HA 0.431 4.901 4.470 0.000 0.000 0.220 40 S C 1.502 176.104 174.600 0.003 0.000 1.017 40 S CA 0.404 58.590 58.200 -0.023 0.000 0.930 40 S CB 0.155 63.339 63.200 -0.025 0.000 0.856 40 S HN 1.915 nan 8.310 nan 0.000 0.497 41 G N 1.470 110.273 108.800 0.005 0.000 2.176 41 G HA2 -0.200 3.760 3.960 0.000 0.000 0.253 41 G HA3 -0.200 3.760 3.960 0.000 0.000 0.253 41 G C -0.018 174.904 174.900 0.038 0.000 0.979 41 G CA 0.265 45.379 45.100 0.024 0.000 0.641 41 G HN 0.617 nan 8.290 nan 0.000 0.530 42 I N 0.732 121.317 120.570 0.025 0.000 2.563 42 I HA 0.230 4.400 4.170 0.000 0.000 0.276 42 I C -1.613 174.495 176.117 -0.015 0.000 1.074 42 I CA -2.205 59.117 61.300 0.038 0.000 1.124 42 I CB 2.030 40.066 38.000 0.059 0.000 1.225 42 I HN -0.179 nan 8.210 nan 0.000 0.482 43 P HA -0.192 nan 4.420 nan 0.000 0.216 43 P C 1.520 178.794 177.300 -0.043 0.000 1.150 43 P CA 1.394 64.487 63.100 -0.013 0.000 0.843 43 P CB 0.195 31.904 31.700 0.015 0.000 0.787 44 F N -0.311 119.532 119.950 -0.178 0.000 2.206 44 F HA -0.075 4.452 4.527 0.000 0.000 0.298 44 F C 1.947 177.507 175.800 -0.400 0.000 1.090 44 F CA 0.849 58.694 58.000 -0.258 0.000 1.323 44 F CB -0.623 38.172 39.000 -0.341 0.000 1.028 44 F HN -0.233 nan 8.300 nan 0.000 0.492 45 L N 0.255 121.231 121.223 -0.412 0.000 2.156 45 L HA -0.108 4.232 4.340 0.000 0.000 0.208 45 L C 1.752 178.376 176.870 -0.409 0.000 1.095 45 L CA 1.674 56.209 54.840 -0.508 0.000 0.770 45 L CB -1.066 40.771 42.059 -0.370 0.000 0.914 45 L HN -0.035 nan 8.230 nan 0.000 0.439 46 D N -1.138 119.108 120.400 -0.257 0.000 2.104 46 D HA -0.258 4.382 4.640 0.000 0.000 0.194 46 D C 2.052 178.221 176.300 -0.217 0.000 0.994 46 D CA 1.658 55.547 54.000 -0.183 0.000 0.830 46 D CB -0.125 40.612 40.800 -0.105 0.000 0.959 46 D HN 0.519 nan 8.370 nan 0.000 0.452 47 H N -0.451 118.387 119.070 -0.387 0.000 2.421 47 H HA -0.018 4.538 4.556 -0.000 0.000 0.298 47 H C 1.829 176.850 175.328 -0.511 0.000 1.087 47 H CA 1.268 57.066 56.048 -0.416 0.000 1.330 47 H CB 0.043 29.499 29.762 -0.510 0.000 1.388 47 H HN -0.013 nan 8.280 nan 0.000 0.526 48 M N -0.488 118.653 119.600 -0.766 0.000 2.236 48 M HA -0.036 4.444 4.480 0.000 0.000 0.266 48 M C 2.233 178.105 176.300 -0.712 0.000 1.070 48 M CA 0.915 55.588 55.300 -1.045 0.000 1.137 48 M CB -0.662 30.878 32.600 -1.767 0.000 1.378 48 M HN 0.318 nan 8.290 nan 0.000 0.426 49 L N -0.119 120.822 121.223 -0.470 0.000 2.217 49 L HA -0.188 4.152 4.340 0.000 0.000 0.211 49 L C 1.863 178.676 176.870 -0.096 0.000 1.107 49 L CA 0.721 55.457 54.840 -0.174 0.000 0.783 49 L CB -0.673 41.322 42.059 -0.108 0.000 0.919 49 L HN 0.202 nan 8.230 nan 0.000 0.442 50 D N -0.439 119.860 120.400 -0.168 0.000 2.144 50 D HA -0.161 4.479 4.640 0.000 0.000 0.200 50 D C 2.350 178.608 176.300 -0.069 0.000 0.978 50 D CA 0.897 54.833 54.000 -0.106 0.000 0.833 50 D CB -0.073 40.650 40.800 -0.129 0.000 0.961 50 D HN 0.272 nan 8.370 nan 0.000 0.470 51 Q N -0.053 119.660 119.800 -0.145 0.000 2.167 51 Q HA -0.066 4.274 4.340 0.000 0.000 0.202 51 Q C 2.284 178.379 176.000 0.159 0.000 0.970 51 Q CA 0.330 56.137 55.803 0.007 0.000 0.855 51 Q CB -0.371 28.267 28.738 -0.166 0.000 0.911 51 Q HN 0.285 nan 8.270 nan 0.000 0.438 52 L N 0.836 122.148 121.223 0.148 0.000 2.046 52 L HA -0.088 4.252 4.340 0.000 0.000 0.208 52 L C 2.120 179.174 176.870 0.307 0.000 1.077 52 L CA 2.095 57.115 54.840 0.300 0.000 0.747 52 L CB -0.872 41.398 42.059 0.352 0.000 0.896 52 L HN 0.105 nan 8.230 nan 0.000 0.432 53 A N -1.389 121.557 122.820 0.210 0.000 1.855 53 A HA -0.213 4.107 4.320 0.000 0.000 0.215 53 A C 2.524 180.138 177.584 0.050 0.000 1.191 53 A CA 1.934 54.074 52.037 0.171 0.000 0.613 53 A CB -1.335 17.733 19.000 0.112 0.000 0.829 53 A HN 0.544 nan 8.150 nan 0.000 0.442 54 S N -1.253 114.471 115.700 0.040 0.000 2.400 54 S HA -0.224 4.246 4.470 0.000 0.000 0.232 54 S C 1.830 176.338 174.600 -0.152 0.000 1.025 54 S CA 1.670 59.838 58.200 -0.053 0.000 0.993 54 S CB -0.572 62.606 63.200 -0.037 0.000 0.808 54 S HN 0.711 nan 8.310 nan 0.000 0.478 55 H N -1.305 117.733 119.070 -0.054 0.000 2.595 55 H HA 0.257 4.813 4.556 0.000 0.000 0.265 55 H C 1.902 177.137 175.328 -0.156 0.000 0.953 55 H CA 0.777 56.786 56.048 -0.066 0.000 1.197 55 H CB 0.097 29.865 29.762 0.010 0.000 1.438 55 H HN 0.543 nan 8.280 nan 0.000 0.531 56 G N 0.279 108.986 108.800 -0.155 0.000 3.159 56 G HA2 0.201 4.161 3.960 0.000 0.000 0.232 56 G HA3 0.201 4.161 3.960 0.000 0.000 0.232 56 G C 0.624 174.954 174.900 -0.949 0.000 1.116 56 G CA -0.324 44.417 45.100 -0.598 0.000 0.767 56 G HN 0.283 nan 8.290 nan 0.000 0.547 57 L N -0.133 120.790 121.223 -0.501 0.000 3.742 57 L HA -0.196 4.144 4.340 0.000 0.000 0.431 57 L C -0.348 176.302 176.870 -0.367 0.000 1.220 57 L CA 0.007 54.631 54.840 -0.359 0.000 0.863 57 L CB -2.070 39.821 42.059 -0.280 0.000 1.751 57 L HN 0.188 nan 8.230 nan 0.000 0.922 58 F N -0.643 119.302 119.950 -0.009 0.000 2.399 58 F HA 0.393 4.920 4.527 -0.000 0.000 0.328 58 F C 1.037 176.843 175.800 0.010 0.000 1.084 58 F CA -0.880 57.120 58.000 0.000 0.000 1.053 58 F CB 0.748 39.753 39.000 0.008 0.000 1.209 58 F HN -0.077 nan 8.300 nan 0.000 0.502 59 D N 2.075 122.607 120.400 0.221 0.000 2.412 59 D HA 0.325 4.965 4.640 0.000 0.000 0.224 59 D C -0.744 175.638 176.300 0.136 0.000 1.093 59 D CA 0.002 54.082 54.000 0.134 0.000 0.850 59 D CB 1.643 42.495 40.800 0.088 0.000 1.046 59 D HN 0.048 nan 8.370 nan 0.000 0.507 60 V N 3.553 123.545 119.914 0.131 0.000 2.357 60 V HA 0.181 4.301 4.120 0.000 0.000 0.284 60 V C -0.019 176.150 176.094 0.124 0.000 1.018 60 V CA -0.686 61.684 62.300 0.118 0.000 0.841 60 V CB 1.568 33.455 31.823 0.106 0.000 0.991 60 V HN 0.525 nan 8.190 nan 0.000 0.437 61 H N 4.680 123.767 119.070 0.029 0.000 2.708 61 H HA 0.687 5.243 4.556 0.000 0.000 0.320 61 H C -1.807 173.531 175.328 0.018 0.000 0.991 61 H CA -0.322 55.737 56.048 0.020 0.000 1.243 61 H CB 1.941 31.713 29.762 0.016 0.000 1.446 61 H HN 0.458 nan 8.280 nan 0.000 0.502 62 V N 5.696 125.391 119.914 -0.365 0.000 2.656 62 V HA 0.446 4.566 4.120 0.000 0.000 0.307 62 V C -0.291 175.586 176.094 -0.361 0.000 1.051 62 V CA -0.804 61.334 62.300 -0.270 0.000 0.893 62 V CB 2.187 33.949 31.823 -0.102 0.000 0.999 62 V HN 0.702 nan 8.190 nan 0.000 0.426 63 R N 2.394 122.748 120.500 -0.243 0.000 2.510 63 R HA 0.799 5.139 4.340 0.000 0.000 0.294 63 R C -0.994 175.272 176.300 -0.057 0.000 1.056 63 R CA 0.072 56.083 56.100 -0.148 0.000 0.918 63 R CB 1.830 32.054 30.300 -0.126 0.000 1.187 63 R HN 1.017 nan 8.270 nan 0.000 0.437 64 A N 1.830 124.630 122.820 -0.034 0.000 2.556 64 A HA 0.830 5.150 4.320 0.000 0.000 0.294 64 A C -1.249 176.340 177.584 0.009 0.000 1.091 64 A CA -0.673 51.361 52.037 -0.005 0.000 0.704 64 A CB 2.270 21.271 19.000 0.001 0.000 1.300 64 A HN 0.521 nan 8.150 nan 0.000 0.406 65 T N 0.456 115.024 114.554 0.022 0.000 3.109 65 T HA 0.681 5.031 4.350 0.000 0.000 0.311 65 T C 0.031 174.762 174.700 0.052 0.000 1.011 65 T CA 0.127 62.247 62.100 0.032 0.000 1.026 65 T CB 1.490 70.374 68.868 0.026 0.000 1.047 65 T HN 1.484 nan 8.240 nan 0.000 0.448 66 G N 0.976 109.819 108.800 0.071 0.000 2.975 66 G HA2 0.521 4.481 3.960 0.000 0.000 0.291 66 G HA3 0.521 4.481 3.960 0.000 0.000 0.291 66 G C -0.654 174.334 174.900 0.147 0.000 1.334 66 G CA -0.777 44.385 45.100 0.102 0.000 0.843 66 G HN 0.541 nan 8.290 nan 0.000 0.548 67 D N -0.067 120.431 120.400 0.164 0.000 2.348 67 D HA 0.104 4.744 4.640 0.000 0.000 0.248 67 D C 2.251 178.640 176.300 0.149 0.000 1.142 67 D CA -0.055 54.054 54.000 0.181 0.000 0.904 67 D CB 0.512 41.324 40.800 0.019 0.000 0.901 67 D HN 0.104 nan 8.370 nan 0.000 0.523 68 V N 2.073 122.086 119.914 0.166 0.000 2.495 68 V HA -0.372 3.748 4.120 0.000 0.000 0.260 68 V C 2.476 178.632 176.094 0.103 0.000 1.097 68 V CA 2.041 64.401 62.300 0.100 0.000 1.105 68 V CB -0.852 31.027 31.823 0.094 0.000 0.678 68 V HN 0.635 nan 8.190 nan 0.000 0.469 69 H N -0.322 118.749 119.070 0.001 0.000 2.353 69 H HA -0.184 4.372 4.556 0.000 0.000 0.298 69 H C 2.129 177.448 175.328 -0.016 0.000 1.103 69 H CA 2.324 58.370 56.048 -0.003 0.000 1.293 69 H CB -0.824 28.940 29.762 0.002 0.000 1.372 69 H HN 0.451 nan 8.280 nan 0.000 0.501 70 I N 0.129 120.400 120.570 -0.498 0.000 2.130 70 I HA -0.083 4.087 4.170 0.000 0.000 0.234 70 I C 0.823 176.820 176.117 -0.200 0.000 1.067 70 I CA 1.466 62.552 61.300 -0.357 0.000 1.339 70 I CB -0.041 37.709 38.000 -0.416 0.000 1.073 70 I HN 0.189 nan 8.210 nan 0.000 0.405 71 D N -1.171 119.109 120.400 -0.200 0.000 2.615 71 D HA 0.135 4.775 4.640 0.000 0.000 0.267 71 D C -0.938 175.309 176.300 -0.089 0.000 1.236 71 D CA -0.399 53.515 54.000 -0.144 0.000 0.839 71 D CB 1.774 42.444 40.800 -0.217 0.000 1.380 71 D HN -0.088 nan 8.370 nan 0.000 0.433 72 D N -0.549 119.831 120.400 -0.034 0.000 2.339 72 D HA 0.013 4.653 4.640 0.000 0.000 0.217 72 D C 1.291 177.589 176.300 -0.004 0.000 1.050 72 D CA 0.296 54.303 54.000 0.012 0.000 0.856 72 D CB 0.073 40.920 40.800 0.079 0.000 0.922 72 D HN 0.439 nan 8.370 nan 0.000 0.518 73 H N 0.850 119.837 119.070 -0.137 0.000 2.251 73 H HA -0.136 4.420 4.556 -0.000 0.000 0.294 73 H C 1.673 176.972 175.328 -0.049 0.000 1.078 73 H CA 2.171 58.145 56.048 -0.122 0.000 1.246 73 H CB 0.020 29.694 29.762 -0.147 0.000 1.358 73 H HN 0.309 nan 8.280 nan 0.000 0.488 74 H N -1.755 117.383 119.070 0.113 0.000 2.387 74 H HA -0.111 4.445 4.556 -0.000 0.000 0.299 74 H C 2.068 177.385 175.328 -0.019 0.000 1.099 74 H CA 1.232 57.309 56.048 0.048 0.000 1.315 74 H CB 0.075 29.870 29.762 0.055 0.000 1.380 74 H HN 0.375 nan 8.280 nan 0.000 0.513 75 T N 0.353 114.972 114.554 0.109 0.000 2.857 75 T HA -0.161 4.189 4.350 0.000 0.000 0.266 75 T C 1.858 176.579 174.700 0.035 0.000 1.048 75 T CA 0.983 63.123 62.100 0.066 0.000 1.139 75 T CB -0.204 68.704 68.868 0.068 0.000 0.874 75 T HN 0.463 nan 8.240 nan 0.000 0.455 76 N N 1.077 119.781 118.700 0.007 0.000 2.120 76 N HA -0.159 4.581 4.740 0.000 0.000 0.188 76 N C 1.973 177.439 175.510 -0.073 0.000 1.024 76 N CA 1.367 54.430 53.050 0.021 0.000 0.852 76 N CB -0.012 38.471 38.487 -0.008 0.000 1.003 76 N HN 0.556 nan 8.380 nan 0.000 0.424 77 E N 0.077 120.132 120.200 -0.241 0.000 2.046 77 E HA -0.144 4.206 4.350 0.000 0.000 0.190 77 E C 1.036 177.544 176.600 -0.154 0.000 0.982 77 E CA 1.066 57.269 56.400 -0.329 0.000 0.800 77 E CB 0.062 29.503 29.700 -0.431 0.000 0.756 77 E HN 0.283 nan 8.360 nan 0.000 0.449 78 D N 0.439 120.793 120.400 -0.077 0.000 2.144 78 D HA -0.117 4.523 4.640 0.000 0.000 0.200 78 D C 2.006 178.280 176.300 -0.043 0.000 0.978 78 D CA 0.771 54.745 54.000 -0.044 0.000 0.833 78 D CB -0.078 40.716 40.800 -0.010 0.000 0.961 78 D HN 0.302 nan 8.370 nan 0.000 0.470 79 I N 1.115 121.672 120.570 -0.021 0.000 2.252 79 I HA -0.233 3.937 4.170 0.000 0.000 0.245 79 I C 2.462 178.540 176.117 -0.066 0.000 1.102 79 I CA 0.918 62.219 61.300 0.001 0.000 1.385 79 I CB -0.146 37.898 38.000 0.072 0.000 1.064 79 I HN -0.085 nan 8.210 nan 0.000 0.414 80 A N 0.759 123.479 122.820 -0.167 0.000 1.908 80 A HA -0.176 4.144 4.320 0.000 0.000 0.218 80 A C 2.270 179.655 177.584 -0.331 0.000 1.181 80 A CA 1.555 53.294 52.037 -0.497 0.000 0.627 80 A CB -0.840 17.798 19.000 -0.604 0.000 0.818 80 A HN 0.405 nan 8.150 nan 0.000 0.445 81 L N -1.184 119.923 121.223 -0.192 0.000 2.240 81 L HA -0.071 4.269 4.340 0.000 0.000 0.211 81 L C 2.968 179.781 176.870 -0.096 0.000 1.106 81 L CA 0.736 55.498 54.840 -0.129 0.000 0.793 81 L CB -0.363 41.646 42.059 -0.083 0.000 0.927 81 L HN 0.432 nan 8.230 nan 0.000 0.446 82 A N 0.144 122.915 122.820 -0.081 0.000 1.929 82 A HA -0.101 4.219 4.320 0.000 0.000 0.216 82 A C 2.193 179.746 177.584 -0.053 0.000 1.176 82 A CA 1.081 53.088 52.037 -0.050 0.000 0.628 82 A CB -0.460 18.523 19.000 -0.027 0.000 0.816 82 A HN 0.307 nan 8.150 nan 0.000 0.444 83 I N -0.297 120.227 120.570 -0.075 0.000 2.315 83 I HA -0.186 3.984 4.170 0.000 0.000 0.248 83 I C 2.623 178.695 176.117 -0.075 0.000 1.117 83 I CA 1.098 62.361 61.300 -0.063 0.000 1.404 83 I CB -0.366 37.597 38.000 -0.061 0.000 1.071 83 I HN 0.404 nan 8.210 nan 0.000 0.419 84 G N -0.062 108.676 108.800 -0.103 0.000 2.402 84 G HA2 -0.191 3.769 3.960 0.000 0.000 0.216 84 G HA3 -0.191 3.769 3.960 0.000 0.000 0.216 84 G C 1.634 176.499 174.900 -0.059 0.000 1.162 84 G CA 1.247 46.297 45.100 -0.083 0.000 0.777 84 G HN 0.291 nan 8.290 nan 0.000 0.539 85 T N 1.608 116.130 114.554 -0.053 0.000 2.821 85 T HA 0.105 4.455 4.350 0.000 0.000 0.267 85 T C 2.742 177.421 174.700 -0.034 0.000 1.046 85 T CA 1.204 63.281 62.100 -0.038 0.000 1.139 85 T CB -0.216 68.632 68.868 -0.032 0.000 0.871 85 T HN 0.342 nan 8.240 nan 0.000 0.454 86 A N 0.733 123.532 122.820 -0.035 0.000 2.015 86 A HA 0.120 4.440 4.320 0.000 0.000 0.219 86 A C 2.158 179.717 177.584 -0.043 0.000 1.163 86 A CA 0.872 52.891 52.037 -0.029 0.000 0.646 86 A CB -0.561 18.426 19.000 -0.021 0.000 0.806 86 A HN 0.377 nan 8.150 nan 0.000 0.448 87 L N -1.251 119.938 121.223 -0.056 0.000 2.162 87 L HA 0.051 4.391 4.340 0.000 0.000 0.205 87 L C 2.201 179.038 176.870 -0.054 0.000 1.086 87 L CA 1.041 55.837 54.840 -0.073 0.000 0.778 87 L CB -0.360 41.651 42.059 -0.080 0.000 0.928 87 L HN 0.377 nan 8.230 nan 0.000 0.446 88 L N -0.512 120.686 121.223 -0.042 0.000 2.046 88 L HA -0.224 4.116 4.340 0.000 0.000 0.208 88 L C 2.371 179.225 176.870 -0.027 0.000 1.077 88 L CA 1.854 56.674 54.840 -0.033 0.000 0.747 88 L CB -0.523 41.519 42.059 -0.029 0.000 0.896 88 L HN 0.169 nan 8.230 nan 0.000 0.432 89 K N -0.595 119.790 120.400 -0.025 0.000 2.001 89 K HA -0.052 4.268 4.320 0.000 0.000 0.208 89 K C 2.134 178.724 176.600 -0.017 0.000 1.048 89 K CA 1.328 57.604 56.287 -0.018 0.000 0.932 89 K CB -0.598 31.893 32.500 -0.016 0.000 0.715 89 K HN 0.404 nan 8.250 nan 0.000 0.437 90 A N 1.358 124.164 122.820 -0.022 0.000 2.009 90 A HA -0.209 4.112 4.320 0.000 0.000 0.222 90 A C 2.098 179.673 177.584 -0.015 0.000 1.175 90 A CA 1.609 53.635 52.037 -0.019 0.000 0.651 90 A CB -0.770 18.211 19.000 -0.033 0.000 0.815 90 A HN 0.211 nan 8.150 nan 0.000 0.459 91 L N -2.113 119.098 121.223 -0.021 0.000 2.209 91 L HA 0.165 4.505 4.340 0.000 0.000 0.207 91 L C 2.104 178.968 176.870 -0.010 0.000 1.094 91 L CA 0.548 55.378 54.840 -0.016 0.000 0.790 91 L CB -0.830 41.214 42.059 -0.024 0.000 0.932 91 L HN 0.658 nan 8.230 nan 0.000 0.447 92 G N 0.547 109.341 108.800 -0.011 0.000 2.602 92 G HA2 -0.507 3.453 3.960 0.000 0.000 0.310 92 G HA3 -0.507 3.453 3.960 0.000 0.000 0.310 92 G C 0.758 175.654 174.900 -0.007 0.000 1.183 92 G CA 0.805 45.900 45.100 -0.008 0.000 0.979 92 G HN 0.355 nan 8.290 nan 0.000 0.545 93 E N 0.963 121.160 120.200 -0.004 0.000 2.463 93 E HA 0.393 4.743 4.350 0.000 0.000 0.193 93 E C 1.226 177.825 176.600 -0.002 0.000 1.041 93 E CA 1.159 57.558 56.400 -0.003 0.000 0.879 93 E CB -0.412 29.288 29.700 -0.000 0.000 0.997 93 E HN 1.161 nan 8.360 nan 0.000 0.478 94 R N -1.658 118.840 120.500 -0.004 0.000 3.531 94 R HA -0.132 4.208 4.340 0.000 0.000 0.280 94 R C 0.401 176.703 176.300 0.003 0.000 1.130 94 R CA 0.875 56.973 56.100 -0.004 0.000 0.757 94 R CB -2.895 27.398 30.300 -0.012 0.000 1.218 94 R HN 0.572 nan 8.270 nan 0.000 0.454 95 K N 0.893 121.297 120.400 0.006 0.000 2.248 95 K HA 0.490 4.810 4.320 0.000 0.000 0.281 95 K C 1.103 177.711 176.600 0.014 0.000 1.054 95 K CA 0.283 56.576 56.287 0.010 0.000 0.903 95 K CB 1.026 33.531 32.500 0.009 0.000 1.077 95 K HN 0.741 nan 8.250 nan 0.000 0.474 96 G N 1.460 110.271 108.800 0.019 0.000 2.160 96 G HA2 -0.172 3.788 3.960 0.000 0.000 0.244 96 G HA3 -0.172 3.788 3.960 0.000 0.000 0.244 96 G C 0.146 175.061 174.900 0.026 0.000 1.022 96 G CA 0.349 45.462 45.100 0.022 0.000 0.741 96 G HN 1.687 nan 8.290 nan 0.000 0.508 97 I N -4.119 116.468 120.570 0.028 0.000 2.493 97 I HA 0.575 4.745 4.170 0.000 0.000 0.298 97 I C 1.147 177.293 176.117 0.049 0.000 0.998 97 I CA -1.335 59.984 61.300 0.032 0.000 1.137 97 I CB 1.276 39.289 38.000 0.021 0.000 1.310 97 I HN -0.177 nan 8.210 nan 0.000 0.445 98 N N 2.812 121.547 118.700 0.059 0.000 2.096 98 N HA -0.253 4.487 4.740 0.000 0.000 0.195 98 N C 1.309 176.901 175.510 0.137 0.000 1.017 98 N CA 1.853 54.962 53.050 0.097 0.000 0.870 98 N CB -0.447 38.097 38.487 0.094 0.000 1.024 98 N HN 0.815 nan 8.380 nan 0.000 0.434 99 R N -2.747 117.787 120.500 0.056 0.000 2.248 99 R HA -0.230 4.110 4.340 0.000 0.000 0.154 99 R C -0.696 175.500 176.300 -0.174 0.000 0.881 99 R CA 1.614 57.675 56.100 -0.066 0.000 1.877 99 R CB -1.356 28.888 30.300 -0.093 0.000 0.832 99 R HN 0.201 nan 8.270 nan 0.000 0.665 100 F N 0.585 120.564 119.950 0.048 0.000 2.415 100 F HA 0.540 5.066 4.527 -0.000 0.000 0.348 100 F C 1.058 176.896 175.800 0.064 0.000 1.119 100 F CA 0.232 58.268 58.000 0.060 0.000 1.069 100 F CB 1.890 40.926 39.000 0.061 0.000 1.124 100 F HN 0.163 nan 8.300 nan 0.000 0.472 101 G N 1.235 110.170 108.800 0.224 0.000 2.454 101 G HA2 0.510 4.470 3.960 0.000 0.000 0.329 101 G HA3 0.510 4.470 3.960 0.000 0.000 0.329 101 G C -1.953 173.073 174.900 0.211 0.000 1.177 101 G CA -0.511 44.699 45.100 0.182 0.000 0.951 101 G HN 0.569 nan 8.290 nan 0.000 0.485 102 D N -0.598 119.934 120.400 0.220 0.000 2.312 102 D HA 0.391 5.031 4.640 0.000 0.000 0.229 102 D C -1.908 174.614 176.300 0.369 0.000 1.337 102 D CA -0.377 53.777 54.000 0.256 0.000 0.964 102 D CB 0.591 41.540 40.800 0.249 0.000 1.456 102 D HN 0.131 nan 8.370 nan 0.000 0.547 103 F N 1.786 121.819 119.950 0.138 0.000 2.565 103 F HA 0.650 5.178 4.527 0.001 0.000 0.313 103 F C -0.620 175.300 175.800 0.199 0.000 1.091 103 F CA -0.485 57.602 58.000 0.145 0.000 0.915 103 F CB 2.592 41.651 39.000 0.098 0.000 1.208 103 F HN 0.087 nan 8.300 nan 0.000 0.453 104 T N 4.405 118.618 114.554 -0.569 0.000 2.791 104 T HA 0.751 5.101 4.350 0.000 0.000 0.288 104 T C -0.900 173.381 174.700 -0.698 0.000 0.999 104 T CA -0.449 61.417 62.100 -0.390 0.000 0.952 104 T CB 0.787 69.510 68.868 -0.242 0.000 0.938 104 T HN 0.720 nan 8.240 nan 0.000 0.444 105 A N 5.903 128.542 122.820 -0.301 0.000 2.343 105 A HA 0.877 5.197 4.320 0.000 0.000 0.316 105 A C -2.733 174.819 177.584 -0.054 0.000 1.104 105 A CA -1.866 50.091 52.037 -0.134 0.000 0.768 105 A CB 1.091 20.164 19.000 0.121 0.000 1.213 105 A HN 0.494 nan 8.150 nan 0.000 0.456 106 P HA 0.544 nan 4.420 nan 0.000 0.281 106 P C -1.175 176.113 177.300 -0.020 0.000 1.264 106 P CA -0.517 62.567 63.100 -0.027 0.000 0.824 106 P CB 1.462 33.145 31.700 -0.029 0.000 1.092 107 L N 1.847 123.044 121.223 -0.044 0.000 2.471 107 L HA 0.423 4.763 4.340 0.000 0.000 0.263 107 L C -0.090 176.667 176.870 -0.187 0.000 0.985 107 L CA 0.113 54.883 54.840 -0.116 0.000 0.868 107 L CB -0.245 41.741 42.059 -0.122 0.000 1.203 107 L HN 0.356 nan 8.230 nan 0.000 0.429 108 D N 1.882 122.188 120.400 -0.157 0.000 3.740 108 D HA -0.319 4.321 4.640 0.000 0.000 0.147 108 D C 1.099 177.391 176.300 -0.013 0.000 0.885 108 D CA 1.933 55.877 54.000 -0.094 0.000 1.051 108 D CB -0.275 40.439 40.800 -0.144 0.000 0.480 108 D HN 0.782 nan 8.370 nan 0.000 0.469 109 E N 2.209 122.444 120.200 0.058 0.000 2.274 109 E HA 0.114 4.464 4.350 0.000 0.000 0.194 109 E C 0.720 177.354 176.600 0.056 0.000 0.996 109 E CA 1.103 57.544 56.400 0.068 0.000 0.840 109 E CB -0.193 29.565 29.700 0.097 0.000 0.772 109 E HN 0.477 nan 8.360 nan 0.000 0.491 110 A N 1.056 123.917 122.820 0.069 0.000 2.332 110 A HA 0.522 4.842 4.320 0.000 0.000 0.258 110 A C -0.464 177.130 177.584 0.017 0.000 1.087 110 A CA -0.438 51.633 52.037 0.056 0.000 0.802 110 A CB 0.485 19.542 19.000 0.096 0.000 1.042 110 A HN 0.270 nan 8.150 nan 0.000 0.489 111 L N 2.301 123.529 121.223 0.008 0.000 2.676 111 L HA 0.449 4.789 4.340 0.000 0.000 0.262 111 L C -1.558 175.307 176.870 -0.008 0.000 0.965 111 L CA -0.097 54.735 54.840 -0.013 0.000 0.920 111 L CB 1.340 43.384 42.059 -0.026 0.000 1.260 111 L HN 0.559 nan 8.230 nan 0.000 0.422 112 I N 3.370 123.938 120.570 -0.003 0.000 2.562 112 I HA 0.406 4.576 4.170 0.000 0.000 0.301 112 I C -0.305 175.841 176.117 0.049 0.000 1.003 112 I CA -0.476 60.828 61.300 0.007 0.000 1.127 112 I CB 1.731 39.727 38.000 -0.006 0.000 1.304 112 I HN 0.685 nan 8.210 nan 0.000 0.446 113 H N 5.133 124.171 119.070 -0.053 0.000 2.792 113 H HA 0.512 5.068 4.556 -0.000 0.000 0.298 113 H C -1.682 173.655 175.328 0.014 0.000 1.042 113 H CA -0.432 55.596 56.048 -0.033 0.000 1.300 113 H CB 1.543 31.282 29.762 -0.039 0.000 1.431 113 H HN 0.331 nan 8.280 nan 0.000 0.496 114 V N 3.972 123.791 119.914 -0.158 0.000 2.509 114 V HA 0.177 4.297 4.120 0.000 0.000 0.284 114 V C 0.330 176.294 176.094 -0.216 0.000 1.047 114 V CA -0.214 62.000 62.300 -0.143 0.000 0.952 114 V CB 1.528 33.401 31.823 0.083 0.000 0.988 114 V HN 0.751 nan 8.190 nan 0.000 0.469 115 S N 4.800 120.411 115.700 -0.148 0.000 2.461 115 S HA 0.549 5.019 4.470 0.000 0.000 0.216 115 S C -0.775 173.913 174.600 0.147 0.000 1.201 115 S CA -0.644 57.554 58.200 -0.002 0.000 1.171 115 S CB 0.243 63.403 63.200 -0.066 0.000 1.169 115 S HN 0.616 nan 8.310 nan 0.000 0.456 116 L N 1.509 122.826 121.223 0.156 0.000 2.397 116 L HA 1.045 5.385 4.340 0.000 0.000 0.266 116 L C -0.521 176.409 176.870 0.099 0.000 1.040 116 L CA -0.389 54.533 54.840 0.135 0.000 0.800 116 L CB 0.740 42.883 42.059 0.140 0.000 1.324 116 L HN 0.370 nan 8.230 nan 0.000 0.469 117 D N -0.203 120.183 120.400 -0.024 0.000 2.804 117 D HA 0.273 4.913 4.640 0.000 0.000 0.209 117 D C -1.410 174.753 176.300 -0.228 0.000 1.314 117 D CA -0.235 53.590 54.000 -0.292 0.000 0.894 117 D CB 0.941 41.550 40.800 -0.317 0.000 1.615 117 D HN 0.730 nan 8.370 nan 0.000 0.571 118 L N 3.609 124.674 121.223 -0.263 0.000 2.395 118 L HA 0.204 4.544 4.340 0.000 0.000 0.268 118 L C 1.326 178.104 176.870 -0.153 0.000 1.223 118 L CA -0.129 54.621 54.840 -0.150 0.000 1.093 118 L CB -0.007 41.983 42.059 -0.115 0.000 1.349 118 L HN 0.434 nan 8.230 nan 0.000 0.427 119 S N -0.904 114.727 115.700 -0.114 0.000 2.511 119 S HA 0.114 4.584 4.470 0.000 0.000 0.214 119 S C 1.570 176.144 174.600 -0.043 0.000 0.997 119 S CA 0.277 58.423 58.200 -0.090 0.000 0.908 119 S CB 0.642 63.808 63.200 -0.058 0.000 0.803 119 S HN 0.748 nan 8.310 nan 0.000 0.504 120 G N 1.706 110.485 108.800 -0.035 0.000 2.175 120 G HA2 -0.291 3.669 3.960 0.000 0.000 0.265 120 G HA3 -0.291 3.669 3.960 0.000 0.000 0.265 120 G C 0.044 174.939 174.900 -0.007 0.000 0.979 120 G CA 0.287 45.375 45.100 -0.019 0.000 0.663 120 G HN 0.598 nan 8.290 nan 0.000 0.533 121 R N 0.645 121.145 120.500 -0.001 0.000 2.435 121 R HA 0.396 4.736 4.340 0.000 0.000 0.308 121 R C -2.806 173.516 176.300 0.036 0.000 0.975 121 R CA -1.871 54.239 56.100 0.017 0.000 0.867 121 R CB 2.517 32.830 30.300 0.021 0.000 1.171 121 R HN 0.097 nan 8.270 nan 0.000 0.470 122 P HA 0.033 nan 4.420 nan 0.000 0.276 122 P C -1.468 175.904 177.300 0.119 0.000 1.253 122 P CA 0.037 63.164 63.100 0.045 0.000 0.766 122 P CB 0.492 32.202 31.700 0.016 0.000 0.845 123 Y N 4.209 124.477 120.300 -0.053 0.000 2.513 123 Y HA 0.536 5.086 4.550 -0.001 0.000 0.340 123 Y C -1.927 173.904 175.900 -0.115 0.000 1.055 123 Y CA -1.355 56.705 58.100 -0.066 0.000 1.020 123 Y CB 1.901 40.330 38.460 -0.052 0.000 1.301 123 Y HN 0.251 nan 8.280 nan 0.000 0.453 124 L N 5.307 126.086 121.223 -0.740 0.000 2.349 124 L HA 0.870 5.210 4.340 0.000 0.000 0.278 124 L C -0.563 175.826 176.870 -0.802 0.000 0.996 124 L CA -0.193 54.296 54.840 -0.584 0.000 0.825 124 L CB 1.671 43.546 42.059 -0.308 0.000 1.243 124 L HN 0.802 nan 8.230 nan 0.000 0.412 125 G N 3.786 112.348 108.800 -0.397 0.000 2.329 125 G HA2 0.399 4.359 3.960 0.000 0.000 0.309 125 G HA3 0.399 4.359 3.960 0.000 0.000 0.309 125 G C -1.852 173.090 174.900 0.070 0.000 1.110 125 G CA -0.198 44.912 45.100 0.016 0.000 0.923 125 G HN 0.608 nan 8.290 nan 0.000 0.430 126 Y N 2.296 122.548 120.300 -0.082 0.000 2.349 126 Y HA 0.383 4.933 4.550 0.000 0.000 0.324 126 Y C -0.351 175.524 175.900 -0.041 0.000 1.005 126 Y CA -1.221 56.825 58.100 -0.090 0.000 1.240 126 Y CB 1.347 39.739 38.460 -0.115 0.000 1.117 126 Y HN 0.564 nan 8.280 nan 0.000 0.463 127 N N 5.897 124.402 118.700 -0.325 0.000 2.757 127 N HA 0.335 5.075 4.740 0.000 0.000 0.296 127 N C -1.830 173.487 175.510 -0.321 0.000 1.874 127 N CA -0.314 52.611 53.050 -0.210 0.000 0.885 127 N CB 0.984 39.421 38.487 -0.083 0.000 1.242 127 N HN 0.333 nan 8.380 nan 0.000 0.488 128 L N 1.067 121.977 121.223 -0.522 0.000 2.356 128 L HA 0.606 4.946 4.340 0.000 0.000 0.277 128 L C -0.412 176.347 176.870 -0.185 0.000 0.996 128 L CA -0.337 54.237 54.840 -0.443 0.000 0.822 128 L CB 1.472 43.036 42.059 -0.824 0.000 1.256 128 L HN 0.304 nan 8.230 nan 0.000 0.413 129 E N 5.762 125.910 120.200 -0.086 0.000 2.101 129 E HA 0.504 4.854 4.350 0.000 0.000 0.260 129 E C -0.741 175.862 176.600 0.005 0.000 0.897 129 E CA -0.335 56.055 56.400 -0.017 0.000 0.744 129 E CB 0.906 30.598 29.700 -0.013 0.000 1.140 129 E HN 0.604 nan 8.360 nan 0.000 0.419 130 I N 4.325 124.916 120.570 0.035 0.000 2.301 130 I HA 0.246 4.416 4.170 0.000 0.000 0.292 130 I C -1.161 174.976 176.117 0.033 0.000 1.046 130 I CA -1.894 59.434 61.300 0.047 0.000 1.282 130 I CB 2.169 40.218 38.000 0.080 0.000 1.409 130 I HN 0.491 nan 8.210 nan 0.000 0.484 131 P HA 0.004 nan 4.420 nan 0.000 0.245 131 P C 0.176 177.481 177.300 0.008 0.000 1.212 131 P CA 0.526 63.634 63.100 0.015 0.000 0.774 131 P CB -0.138 31.570 31.700 0.012 0.000 0.999 132 T N -4.445 110.114 114.554 0.007 0.000 2.924 132 T HA 0.336 4.687 4.350 0.000 0.000 0.291 132 T C 0.858 175.552 174.700 -0.010 0.000 1.045 132 T CA -0.697 61.401 62.100 -0.004 0.000 1.015 132 T CB 2.122 70.984 68.868 -0.010 0.000 1.103 132 T HN -0.143 nan 8.240 nan 0.000 0.496 133 Q N -0.147 119.641 119.800 -0.019 0.000 2.354 133 Q HA 0.195 4.535 4.340 0.000 0.000 0.203 133 Q C 0.401 176.372 176.000 -0.049 0.000 0.933 133 Q CA 0.645 56.430 55.803 -0.029 0.000 0.901 133 Q CB 0.361 29.084 28.738 -0.026 0.000 1.007 133 Q HN 0.473 nan 8.270 nan 0.000 0.495 134 R N 0.204 120.676 120.500 -0.047 0.000 2.564 134 R HA 0.281 4.621 4.340 0.000 0.000 0.284 134 R C -1.446 174.812 176.300 -0.069 0.000 1.031 134 R CA -0.366 55.698 56.100 -0.060 0.000 0.904 134 R CB 2.237 32.511 30.300 -0.044 0.000 1.199 134 R HN -0.097 nan 8.270 nan 0.000 0.443 135 V N 1.930 121.774 119.914 -0.117 0.000 2.294 135 V HA 0.824 4.944 4.120 0.000 0.000 0.272 135 V C 0.830 176.835 176.094 -0.148 0.000 1.027 135 V CA 0.258 62.447 62.300 -0.185 0.000 0.823 135 V CB 0.287 31.855 31.823 -0.424 0.000 1.030 135 V HN 1.010 nan 8.190 nan 0.000 0.457 136 G N 5.195 113.964 108.800 -0.053 0.000 2.543 136 G HA2 -0.330 3.630 3.960 0.000 0.000 0.286 136 G HA3 -0.330 3.630 3.960 0.000 0.000 0.286 136 G C 0.920 175.827 174.900 0.013 0.000 1.153 136 G CA 1.043 46.145 45.100 0.003 0.000 0.968 136 G HN 1.964 nan 8.290 nan 0.000 0.544 137 T N -2.401 112.185 114.554 0.052 0.000 3.086 137 T HA 0.400 4.750 4.350 0.000 0.000 0.250 137 T C 0.723 175.473 174.700 0.083 0.000 1.074 137 T CA 1.031 63.163 62.100 0.054 0.000 0.988 137 T CB 0.169 69.072 68.868 0.059 0.000 0.988 137 T HN 0.922 nan 8.240 nan 0.000 0.530 138 Y N 3.250 123.507 120.300 -0.072 0.000 2.393 138 Y HA 0.360 4.910 4.550 0.000 0.000 0.338 138 Y C 0.159 176.005 175.900 -0.090 0.000 1.029 138 Y CA -1.822 56.229 58.100 -0.081 0.000 1.239 138 Y CB 0.260 38.633 38.460 -0.146 0.000 1.170 138 Y HN 0.084 nan 8.280 nan 0.000 0.515 139 D N 4.118 124.278 120.400 -0.400 0.000 2.434 139 D HA -0.054 4.586 4.640 0.000 0.000 0.252 139 D C 0.890 176.887 176.300 -0.504 0.000 1.185 139 D CA 0.581 54.368 54.000 -0.354 0.000 0.886 139 D CB 1.433 42.080 40.800 -0.256 0.000 1.148 139 D HN 0.794 nan 8.370 nan 0.000 0.483 140 T N 3.376 117.783 114.554 -0.245 0.000 2.915 140 T HA -0.150 4.200 4.350 0.000 0.000 0.269 140 T C 1.729 176.383 174.700 -0.077 0.000 1.071 140 T CA 1.089 63.110 62.100 -0.132 0.000 1.132 140 T CB 0.114 68.961 68.868 -0.035 0.000 0.878 140 T HN 0.494 nan 8.240 nan 0.000 0.479 141 Q N 0.080 119.828 119.800 -0.086 0.000 2.226 141 Q HA -0.058 4.282 4.340 0.000 0.000 0.204 141 Q C 1.916 177.900 176.000 -0.028 0.000 0.975 141 Q CA 0.858 56.645 55.803 -0.026 0.000 0.866 141 Q CB -0.170 28.565 28.738 -0.005 0.000 0.915 141 Q HN 0.361 nan 8.270 nan 0.000 0.440 142 L N -0.276 120.867 121.223 -0.134 0.000 2.265 142 L HA -0.147 4.193 4.340 0.000 0.000 0.215 142 L C 2.130 179.078 176.870 0.130 0.000 1.117 142 L CA 1.130 55.919 54.840 -0.085 0.000 0.782 142 L CB -0.915 40.943 42.059 -0.334 0.000 0.914 142 L HN 0.067 nan 8.230 nan 0.000 0.441 143 V N -0.510 119.521 119.914 0.196 0.000 2.255 143 V HA -0.342 3.778 4.120 0.000 0.000 0.247 143 V C 2.558 178.811 176.094 0.265 0.000 1.051 143 V CA 1.956 64.481 62.300 0.375 0.000 1.018 143 V CB -0.471 31.618 31.823 0.444 0.000 0.641 143 V HN 0.498 nan 8.190 nan 0.000 0.445 144 E N -0.721 119.412 120.200 -0.111 0.000 2.038 144 E HA -0.308 4.042 4.350 0.000 0.000 0.195 144 E C 2.378 178.903 176.600 -0.125 0.000 1.000 144 E CA 1.629 57.694 56.400 -0.559 0.000 0.803 144 E CB -0.199 29.083 29.700 -0.697 0.000 0.750 144 E HN 0.675 nan 8.360 nan 0.000 0.448 145 H N -0.428 118.579 119.070 -0.105 0.000 2.389 145 H HA -0.145 4.411 4.556 0.000 0.000 0.299 145 H C 1.817 177.117 175.328 -0.046 0.000 1.081 145 H CA 1.554 57.551 56.048 -0.085 0.000 1.345 145 H CB -0.472 29.219 29.762 -0.118 0.000 1.393 145 H HN 0.269 nan 8.280 nan 0.000 0.520 146 F N 0.155 120.118 119.950 0.022 0.000 2.046 146 F HA -0.230 4.297 4.527 -0.000 0.000 0.297 146 F C 2.109 177.797 175.800 -0.185 0.000 1.123 146 F CA 1.748 59.681 58.000 -0.111 0.000 1.199 146 F CB -0.906 38.019 39.000 -0.124 0.000 0.972 146 F HN 0.056 nan 8.300 nan 0.000 0.474 147 F N 0.333 120.319 119.950 0.061 0.000 2.216 147 F HA -0.199 4.329 4.527 0.001 0.000 0.300 147 F C 2.561 178.236 175.800 -0.207 0.000 1.085 147 F CA 1.426 59.332 58.000 -0.156 0.000 1.326 147 F CB -0.685 38.214 39.000 -0.169 0.000 1.027 147 F HN 0.117 nan 8.300 nan 0.000 0.497 148 Q N 0.118 119.913 119.800 -0.008 0.000 2.079 148 Q HA -0.136 4.204 4.340 0.000 0.000 0.200 148 Q C 2.163 178.119 176.000 -0.073 0.000 0.974 148 Q CA 2.092 57.849 55.803 -0.077 0.000 0.840 148 Q CB -0.405 28.256 28.738 -0.129 0.000 0.898 148 Q HN 0.157 nan 8.270 nan 0.000 0.430 149 S N -0.221 115.442 115.700 -0.061 0.000 2.436 149 S HA 0.005 4.475 4.470 0.000 0.000 0.228 149 S C 1.644 176.130 174.600 -0.190 0.000 1.014 149 S CA 0.699 58.845 58.200 -0.089 0.000 0.950 149 S CB -0.209 62.942 63.200 -0.081 0.000 0.784 149 S HN 0.477 nan 8.310 nan 0.000 0.504 150 L N 1.104 122.142 121.223 -0.308 0.000 2.072 150 L HA -0.004 4.336 4.340 0.000 0.000 0.205 150 L C 2.036 178.822 176.870 -0.140 0.000 1.079 150 L CA 1.106 55.761 54.840 -0.309 0.000 0.752 150 L CB -0.187 41.599 42.059 -0.456 0.000 0.906 150 L HN 0.102 nan 8.230 nan 0.000 0.436 151 V N 0.400 120.255 119.914 -0.098 0.000 2.548 151 V HA -0.209 3.911 4.120 0.000 0.000 0.249 151 V C 2.185 178.252 176.094 -0.045 0.000 1.055 151 V CA 1.596 63.867 62.300 -0.047 0.000 1.065 151 V CB -0.748 31.047 31.823 -0.047 0.000 0.681 151 V HN 0.512 nan 8.190 nan 0.000 0.462 152 N N 0.633 119.299 118.700 -0.057 0.000 2.142 152 N HA -0.111 4.629 4.740 0.000 0.000 0.186 152 N C 1.956 177.444 175.510 -0.037 0.000 1.023 152 N CA 1.989 55.014 53.050 -0.041 0.000 0.852 152 N CB -0.478 37.985 38.487 -0.040 0.000 0.998 152 N HN 0.669 nan 8.380 nan 0.000 0.424 153 T N -3.273 111.251 114.554 -0.050 0.000 3.081 153 T HA 0.128 4.478 4.350 0.000 0.000 0.250 153 T C 1.740 176.415 174.700 -0.041 0.000 1.100 153 T CA 0.618 62.691 62.100 -0.045 0.000 1.038 153 T CB 0.111 68.946 68.868 -0.055 0.000 0.962 153 T HN 0.091 nan 8.240 nan 0.000 0.516 154 S N 0.810 116.485 115.700 -0.042 0.000 2.483 154 S HA 0.391 4.861 4.470 0.000 0.000 0.221 154 S C 1.773 176.359 174.600 -0.023 0.000 1.030 154 S CA 0.723 58.904 58.200 -0.033 0.000 0.925 154 S CB -0.744 62.441 63.200 -0.026 0.000 0.795 154 S HN 1.171 nan 8.310 nan 0.000 0.511 155 G N 1.947 110.736 108.800 -0.019 0.000 2.272 155 G HA2 -0.256 3.704 3.960 0.000 0.000 0.280 155 G HA3 -0.256 3.704 3.960 0.000 0.000 0.280 155 G C -0.276 174.616 174.900 -0.013 0.000 1.067 155 G CA 0.704 45.796 45.100 -0.013 0.000 0.902 155 G HN 0.693 nan 8.290 nan 0.000 0.500 156 M N 0.131 119.728 119.600 -0.004 0.000 2.644 156 M HA 0.683 5.163 4.480 0.000 0.000 0.316 156 M C -0.457 175.849 176.300 0.011 0.000 1.200 156 M CA -0.478 54.823 55.300 0.002 0.000 0.944 156 M CB 1.836 34.456 32.600 0.033 0.000 1.691 156 M HN 0.026 nan 8.290 nan 0.000 0.471 157 T N 4.551 119.109 114.554 0.007 0.000 2.821 157 T HA 0.534 4.884 4.350 0.000 0.000 0.307 157 T C -1.166 173.517 174.700 -0.028 0.000 1.034 157 T CA -0.463 61.646 62.100 0.014 0.000 0.953 157 T CB 0.415 69.310 68.868 0.045 0.000 0.968 157 T HN 0.496 nan 8.240 nan 0.000 0.462 158 L N 5.157 126.311 121.223 -0.115 0.000 2.349 158 L HA 0.485 4.825 4.340 0.000 0.000 0.278 158 L C -0.997 175.697 176.870 -0.293 0.000 0.996 158 L CA -0.475 54.300 54.840 -0.108 0.000 0.825 158 L CB 0.845 42.888 42.059 -0.028 0.000 1.243 158 L HN 0.574 nan 8.230 nan 0.000 0.412 159 H N 6.628 125.719 119.070 0.035 0.000 2.481 159 H HA 0.526 5.082 4.556 0.000 0.000 0.333 159 H C -0.775 174.491 175.328 -0.104 0.000 1.066 159 H CA -0.398 55.650 56.048 -0.000 0.000 1.209 159 H CB 1.931 31.715 29.762 0.036 0.000 1.445 159 H HN 0.526 nan 8.280 nan 0.000 0.488 160 I N 4.010 124.567 120.570 -0.022 0.000 2.418 160 I HA 0.360 4.530 4.170 0.000 0.000 0.287 160 I C 0.008 176.048 176.117 -0.127 0.000 1.008 160 I CA -0.577 60.636 61.300 -0.145 0.000 1.104 160 I CB 1.466 39.302 38.000 -0.273 0.000 1.264 160 I HN 0.302 nan 8.210 nan 0.000 0.438 161 R N 5.365 125.816 120.500 -0.081 0.000 2.451 161 R HA 0.317 4.657 4.340 0.000 0.000 0.307 161 R C -0.719 175.555 176.300 -0.044 0.000 0.965 161 R CA -0.717 55.365 56.100 -0.030 0.000 0.865 161 R CB 2.475 32.834 30.300 0.098 0.000 1.174 161 R HN 0.610 nan 8.270 nan 0.000 0.455 162 Q N 3.680 123.425 119.800 -0.092 0.000 2.296 162 Q HA 0.122 4.462 4.340 0.000 0.000 0.263 162 Q C 0.437 176.416 176.000 -0.035 0.000 1.026 162 Q CA 0.029 55.792 55.803 -0.067 0.000 0.912 162 Q CB 0.850 29.533 28.738 -0.092 0.000 1.198 162 Q HN 0.649 nan 8.270 nan 0.000 0.407 163 L N 2.465 123.676 121.223 -0.020 0.000 2.408 163 L HA 0.409 4.749 4.340 0.000 0.000 0.215 163 L C 0.420 177.279 176.870 -0.018 0.000 1.081 163 L CA 0.124 54.951 54.840 -0.021 0.000 0.840 163 L CB 0.411 42.453 42.059 -0.029 0.000 1.002 163 L HN 0.586 nan 8.230 nan 0.000 0.468 164 A N -0.610 122.203 122.820 -0.011 0.000 2.605 164 A HA 0.738 5.058 4.320 0.000 0.000 0.294 164 A C -0.735 176.857 177.584 0.014 0.000 1.062 164 A CA 0.082 52.119 52.037 -0.000 0.000 0.682 164 A CB 1.351 20.351 19.000 -0.000 0.000 1.278 164 A HN 0.075 nan 8.150 nan 0.000 0.410 165 G N -0.091 108.724 108.800 0.026 0.000 2.282 165 G HA2 0.454 4.414 3.960 0.000 0.000 0.274 165 G HA3 0.454 4.414 3.960 0.000 0.000 0.274 165 G C -0.599 174.328 174.900 0.046 0.000 1.718 165 G CA 0.298 45.427 45.100 0.049 0.000 0.927 165 G HN 0.731 nan 8.290 nan 0.000 0.733 166 E N -0.001 120.235 120.200 0.061 0.000 2.476 166 E HA 0.111 4.462 4.350 0.000 0.000 0.193 166 E C 0.956 177.577 176.600 0.035 0.000 0.966 166 E CA -0.494 55.931 56.400 0.042 0.000 1.114 166 E CB 0.285 30.008 29.700 0.039 0.000 1.151 166 E HN 0.396 nan 8.360 nan 0.000 0.487 167 N N 1.006 119.725 118.700 0.032 0.000 2.475 167 N HA -0.006 4.734 4.740 0.000 0.000 0.267 167 N C 0.342 175.873 175.510 0.034 0.000 1.169 167 N CA 0.192 53.224 53.050 -0.031 0.000 0.947 167 N CB 1.301 39.645 38.487 -0.237 0.000 1.061 167 N HN 0.008 nan 8.380 nan 0.000 0.466 168 S N 2.810 118.536 115.700 0.044 0.000 2.368 168 S HA -0.169 4.301 4.470 0.000 0.000 0.224 168 S C 1.489 176.193 174.600 0.174 0.000 1.029 168 S CA 0.855 59.109 58.200 0.090 0.000 0.988 168 S CB -0.481 62.752 63.200 0.053 0.000 0.838 168 S HN 0.758 nan 8.310 nan 0.000 0.462 169 H N 1.269 120.389 119.070 0.084 0.000 2.319 169 H HA -0.133 4.423 4.556 -0.000 0.000 0.297 169 H C 1.926 177.450 175.328 0.326 0.000 1.097 169 H CA 2.223 58.413 56.048 0.236 0.000 1.285 169 H CB -0.477 29.390 29.762 0.175 0.000 1.368 169 H HN 0.615 nan 8.280 nan 0.000 0.495 170 H N -1.152 118.026 119.070 0.180 0.000 2.387 170 H HA -0.069 4.486 4.556 -0.000 0.000 0.299 170 H C 2.357 177.731 175.328 0.075 0.000 1.090 170 H CA 0.927 57.032 56.048 0.096 0.000 1.332 170 H CB 0.189 30.014 29.762 0.104 0.000 1.386 170 H HN 0.341 nan 8.280 nan 0.000 0.516 171 I N 0.324 121.027 120.570 0.221 0.000 2.286 171 I HA -0.214 3.956 4.170 0.000 0.000 0.245 171 I C 1.992 178.210 176.117 0.167 0.000 1.104 171 I CA 0.997 62.387 61.300 0.150 0.000 1.397 171 I CB -0.000 38.068 38.000 0.113 0.000 1.072 171 I HN 0.202 nan 8.210 nan 0.000 0.417 172 I N 0.353 121.063 120.570 0.234 0.000 2.286 172 I HA -0.243 3.927 4.170 0.000 0.000 0.245 172 I C 2.530 178.876 176.117 0.382 0.000 1.104 172 I CA 1.268 62.782 61.300 0.357 0.000 1.397 172 I CB -0.305 37.980 38.000 0.474 0.000 1.072 172 I HN 0.199 nan 8.210 nan 0.000 0.417 173 E N 1.195 121.516 120.200 0.203 0.000 2.077 173 E HA -0.223 4.127 4.350 0.000 0.000 0.193 173 E C 2.265 178.918 176.600 0.089 0.000 0.989 173 E CA 1.270 57.707 56.400 0.062 0.000 0.800 173 E CB -0.029 29.596 29.700 -0.124 0.000 0.746 173 E HN 0.484 nan 8.360 nan 0.000 0.452 174 A N -0.084 122.787 122.820 0.085 0.000 2.014 174 A HA -0.109 4.211 4.320 0.000 0.000 0.218 174 A C 2.251 179.889 177.584 0.089 0.000 1.163 174 A CA 1.615 53.686 52.037 0.056 0.000 0.652 174 A CB -0.539 18.487 19.000 0.044 0.000 0.808 174 A HN 0.267 nan 8.150 nan 0.000 0.449 175 T N -0.741 113.886 114.554 0.121 0.000 2.737 175 T HA -0.069 4.281 4.350 0.000 0.000 0.265 175 T C 1.470 176.242 174.700 0.119 0.000 1.038 175 T CA 1.448 63.580 62.100 0.052 0.000 1.144 175 T CB -0.410 68.438 68.868 -0.034 0.000 0.866 175 T HN 0.434 nan 8.240 nan 0.000 0.434 176 F N 1.482 121.549 119.950 0.195 0.000 2.293 176 F HA 0.055 4.582 4.527 0.000 0.000 0.300 176 F C 2.348 178.258 175.800 0.184 0.000 1.086 176 F CA 0.842 59.008 58.000 0.277 0.000 1.375 176 F CB -0.189 38.887 39.000 0.126 0.000 1.045 176 F HN 0.046 nan 8.300 nan 0.000 0.516 177 K N 0.047 120.551 120.400 0.173 0.000 1.973 177 K HA -0.121 4.199 4.320 0.000 0.000 0.210 177 K C 2.401 179.104 176.600 0.172 0.000 1.045 177 K CA 1.202 57.476 56.287 -0.022 0.000 0.937 177 K CB -0.606 31.778 32.500 -0.193 0.000 0.721 177 K HN 0.182 nan 8.250 nan 0.000 0.438 178 A N 1.292 124.242 122.820 0.217 0.000 1.917 178 A HA -0.222 4.098 4.320 0.000 0.000 0.219 178 A C 2.031 179.801 177.584 0.309 0.000 1.182 178 A CA 1.610 53.830 52.037 0.305 0.000 0.633 178 A CB -0.847 18.265 19.000 0.188 0.000 0.819 178 A HN 0.426 nan 8.150 nan 0.000 0.448 179 F N 1.040 121.066 119.950 0.128 0.000 2.161 179 F HA -0.069 4.458 4.527 0.000 0.000 0.300 179 F C 2.386 178.315 175.800 0.214 0.000 1.089 179 F CA 1.064 59.146 58.000 0.137 0.000 1.282 179 F CB -0.516 38.560 39.000 0.127 0.000 1.010 179 F HN 0.243 nan 8.300 nan 0.000 0.485 180 A N 0.871 123.748 122.820 0.096 0.000 1.897 180 A HA -0.087 4.233 4.320 0.000 0.000 0.215 180 A C 2.338 179.940 177.584 0.030 0.000 1.181 180 A CA 1.158 53.233 52.037 0.063 0.000 0.620 180 A CB -0.582 18.551 19.000 0.221 0.000 0.821 180 A HN 0.398 nan 8.150 nan 0.000 0.443 181 R N -0.450 120.074 120.500 0.039 0.000 2.189 181 R HA 0.003 4.343 4.340 0.000 0.000 0.223 181 R C 2.015 178.259 176.300 -0.093 0.000 1.092 181 R CA 1.082 57.119 56.100 -0.105 0.000 0.989 181 R CB -0.282 29.857 30.300 -0.268 0.000 0.876 181 R HN 0.513 nan 8.270 nan 0.000 0.457 182 A N 0.644 123.481 122.820 0.029 0.000 2.063 182 A HA 0.097 4.417 4.320 0.000 0.000 0.211 182 A C 2.016 179.616 177.584 0.027 0.000 1.177 182 A CA -0.053 52.025 52.037 0.068 0.000 0.759 182 A CB -0.042 19.053 19.000 0.158 0.000 0.857 182 A HN 0.153 nan 8.150 nan 0.000 0.468 183 L N -0.463 120.733 121.223 -0.045 0.000 2.056 183 L HA -0.120 4.220 4.340 0.000 0.000 0.207 183 L C 2.742 179.718 176.870 0.176 0.000 1.078 183 L CA 1.485 56.310 54.840 -0.025 0.000 0.749 183 L CB -0.337 41.589 42.059 -0.221 0.000 0.901 183 L HN 0.493 nan 8.230 nan 0.000 0.433 184 R N -0.049 120.566 120.500 0.192 0.000 2.091 184 R HA -0.269 4.071 4.340 0.000 0.000 0.238 184 R C 2.190 178.498 176.300 0.014 0.000 1.136 184 R CA 2.169 58.297 56.100 0.047 0.000 0.959 184 R CB -0.331 29.824 30.300 -0.241 0.000 0.856 184 R HN 0.508 nan 8.270 nan 0.000 0.437 185 Q N -0.297 119.501 119.800 -0.004 0.000 2.079 185 Q HA -0.114 4.226 4.340 0.000 0.000 0.200 185 Q C 1.875 177.900 176.000 0.042 0.000 0.974 185 Q CA 1.650 57.455 55.803 0.003 0.000 0.840 185 Q CB -0.106 28.638 28.738 0.009 0.000 0.898 185 Q HN 0.451 nan 8.270 nan 0.000 0.430 186 A N 0.304 123.158 122.820 0.057 0.000 1.930 186 A HA -0.141 4.179 4.320 0.000 0.000 0.217 186 A C 2.194 179.803 177.584 0.042 0.000 1.175 186 A CA 1.814 53.884 52.037 0.054 0.000 0.627 186 A CB -0.844 18.175 19.000 0.033 0.000 0.815 186 A HN 0.647 nan 8.150 nan 0.000 0.443 187 T N -2.281 112.309 114.554 0.059 0.000 3.067 187 T HA 0.102 4.453 4.350 0.000 0.000 0.261 187 T C 0.748 175.481 174.700 0.055 0.000 1.110 187 T CA 0.338 62.476 62.100 0.063 0.000 1.113 187 T CB -0.221 68.714 68.868 0.113 0.000 0.917 187 T HN 0.522 nan 8.240 nan 0.000 0.499 188 E N 2.212 122.439 120.200 0.044 0.000 2.447 188 E HA 0.195 4.545 4.350 0.000 0.000 0.259 188 E C 0.138 176.753 176.600 0.025 0.000 1.196 188 E CA 0.183 56.597 56.400 0.024 0.000 0.995 188 E CB 0.479 30.181 29.700 0.004 0.000 0.974 188 E HN 0.552 nan 8.360 nan 0.000 0.465 189 T N -0.945 113.619 114.554 0.018 0.000 2.922 189 T HA 0.221 4.571 4.350 0.000 0.000 0.285 189 T C -0.368 174.345 174.700 0.021 0.000 1.005 189 T CA -1.037 61.075 62.100 0.020 0.000 1.061 189 T CB 1.401 70.278 68.868 0.015 0.000 1.007 189 T HN 0.232 nan 8.240 nan 0.000 0.502 190 D N 2.232 122.647 120.400 0.026 0.000 2.303 190 D HA 0.349 4.989 4.640 0.000 0.000 0.236 190 D C -2.308 174.004 176.300 0.021 0.000 1.068 190 D CA -2.377 51.640 54.000 0.027 0.000 0.830 190 D CB 1.148 41.972 40.800 0.039 0.000 1.109 190 D HN 0.238 nan 8.370 nan 0.000 0.496 191 P HA 0.095 nan 4.420 nan 0.000 0.237 191 P C 0.150 177.460 177.300 0.016 0.000 1.149 191 P CA 0.270 63.378 63.100 0.013 0.000 1.254 191 P CB -0.595 31.111 31.700 0.010 0.000 1.382 192 R N 0.000 120.510 120.500 0.017 0.000 2.786 192 R HA 0.000 4.340 4.340 0.000 0.000 0.208 192 R CA 0.000 56.112 56.100 0.020 0.000 0.921 192 R CB 0.000 30.312 30.300 0.020 0.000 0.687 192 R HN 0.000 nan 8.270 nan 0.000 0.535