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 2wdl_1_T DATA FIRST_RESID 1 DATA SEQUENCE MNRGALIKLV ESRYVRTDLP EFRPGDTVRV SYKVKEGNRT RIQDFEGIVI DATA SEQUENCE RIRRNGFNTT FTVRKVSYGV GVERIFPLHS PLIQKIDIVQ RGRARRAKLY DATA SEQUENCE FIRNLSDREI RRKLRADRKR IDQDRAAERA AKEEAQKA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.304 176.300 0.006 0.000 1.140 1 M CA 0.000 55.304 55.300 0.006 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 N N 1.269 119.972 118.700 0.005 0.000 2.609 2 N HA 0.039 4.779 4.740 0.000 0.000 0.190 2 N C -0.178 175.336 175.510 0.006 0.000 1.157 2 N CA 0.670 53.723 53.050 0.005 0.000 0.918 2 N CB 0.042 38.532 38.487 0.004 0.000 0.978 2 N HN 0.330 nan 8.380 nan 0.000 0.448 3 R N 0.045 120.549 120.500 0.007 0.000 2.738 3 R HA 0.211 4.551 4.340 0.000 0.000 0.280 3 R C 1.099 177.404 176.300 0.010 0.000 1.456 3 R CA -0.350 55.755 56.100 0.008 0.000 1.612 3 R CB 0.000 30.305 30.300 0.008 0.000 1.286 3 R HN 0.046 nan 8.270 nan 0.000 0.660 4 G N 0.838 109.643 108.800 0.009 0.000 2.606 4 G HA2 -0.371 3.589 3.960 0.000 0.000 0.223 4 G HA3 -0.371 3.589 3.960 0.000 0.000 0.223 4 G C 1.159 176.067 174.900 0.014 0.000 1.106 4 G CA 1.446 46.552 45.100 0.011 0.000 0.745 4 G HN 0.473 nan 8.290 nan 0.000 0.597 5 A N -0.294 122.534 122.820 0.014 0.000 2.030 5 A HA 0.416 4.736 4.320 0.000 0.000 0.215 5 A C 2.244 179.839 177.584 0.018 0.000 1.164 5 A CA 0.941 52.989 52.037 0.017 0.000 0.697 5 A CB -0.144 18.866 19.000 0.016 0.000 0.827 5 A HN 0.429 nan 8.150 nan 0.000 0.457 6 L N -0.220 121.012 121.223 0.014 0.000 2.156 6 L HA -0.081 4.259 4.340 0.000 0.000 0.208 6 L C 1.950 178.828 176.870 0.013 0.000 1.095 6 L CA 0.975 55.823 54.840 0.012 0.000 0.770 6 L CB -0.192 41.872 42.059 0.009 0.000 0.914 6 L HN 0.252 nan 8.230 nan 0.000 0.439 7 I N 0.335 120.914 120.570 0.014 0.000 2.142 7 I HA -0.288 3.883 4.170 0.000 0.000 0.240 7 I C 2.497 178.627 176.117 0.023 0.000 1.078 7 I CA 1.475 62.785 61.300 0.016 0.000 1.343 7 I CB -1.389 36.620 38.000 0.016 0.000 1.046 7 I HN 0.310 nan 8.210 nan 0.000 0.405 8 K N 0.757 121.174 120.400 0.027 0.000 2.044 8 K HA -0.179 4.141 4.320 0.000 0.000 0.210 8 K C 2.242 178.868 176.600 0.043 0.000 1.049 8 K CA 1.319 57.629 56.287 0.039 0.000 0.927 8 K CB -0.417 32.108 32.500 0.041 0.000 0.713 8 K HN 0.269 nan 8.250 nan 0.000 0.443 9 L N 0.739 121.982 121.223 0.033 0.000 2.081 9 L HA -0.242 4.099 4.340 0.000 0.000 0.212 9 L C 2.395 179.267 176.870 0.003 0.000 1.080 9 L CA 0.973 55.826 54.840 0.022 0.000 0.754 9 L CB -0.440 41.629 42.059 0.017 0.000 0.893 9 L HN 0.039 nan 8.230 nan 0.000 0.433 10 V N -0.490 119.429 119.914 0.009 0.000 2.307 10 V HA -0.256 3.865 4.120 0.000 0.000 0.245 10 V C 2.341 178.445 176.094 0.016 0.000 1.045 10 V CA 1.708 64.010 62.300 0.003 0.000 1.024 10 V CB -0.346 31.481 31.823 0.007 0.000 0.651 10 V HN 0.395 nan 8.190 nan 0.000 0.449 11 E N 0.457 120.681 120.200 0.040 0.000 2.171 11 E HA -0.142 4.208 4.350 0.000 0.000 0.197 11 E C 1.343 178.015 176.600 0.120 0.000 0.997 11 E CA 0.942 57.390 56.400 0.079 0.000 0.810 11 E CB -0.332 29.414 29.700 0.077 0.000 0.738 11 E HN 0.435 nan 8.360 nan 0.000 0.467 12 S N 1.088 116.815 115.700 0.045 0.000 3.024 12 S HA 0.100 4.571 4.470 0.000 0.000 0.316 12 S C 0.714 175.253 174.600 -0.102 0.000 1.197 12 S CA -0.059 58.085 58.200 -0.095 0.000 1.097 12 S CB 0.165 63.211 63.200 -0.256 0.000 1.471 12 S HN 0.040 nan 8.310 nan 0.000 0.543 13 R N 2.196 122.749 120.500 0.089 0.000 2.652 13 R HA 0.244 4.584 4.340 0.000 0.000 0.372 13 R C -1.150 174.950 176.300 -0.332 0.000 1.104 13 R CA -0.353 55.660 56.100 -0.145 0.000 1.072 13 R CB -0.286 29.891 30.300 -0.205 0.000 1.367 13 R HN 0.495 nan 8.270 nan 0.000 0.577 14 Y N -0.795 119.354 120.300 -0.252 0.000 2.699 14 Y HA 0.262 4.812 4.550 0.000 0.000 0.282 14 Y C 0.381 176.209 175.900 -0.119 0.000 1.058 14 Y CA -1.391 56.639 58.100 -0.117 0.000 1.194 14 Y CB 0.187 38.661 38.460 0.025 0.000 1.193 14 Y HN -0.111 nan 8.280 nan 0.000 0.562 15 V N -1.339 118.544 119.914 -0.053 0.000 2.785 15 V HA 0.649 4.770 4.120 0.000 0.000 0.300 15 V C 0.229 176.406 176.094 0.140 0.000 1.062 15 V CA -0.926 61.429 62.300 0.092 0.000 1.029 15 V CB 1.635 33.441 31.823 -0.029 0.000 1.024 15 V HN 0.131 nan 8.190 nan 0.000 0.477 16 R N 1.462 122.031 120.500 0.115 0.000 2.843 16 R HA 0.689 5.029 4.340 0.000 0.000 0.232 16 R C 0.538 176.817 176.300 -0.035 0.000 1.305 16 R CA 0.163 56.219 56.100 -0.073 0.000 1.096 16 R CB 1.252 31.347 30.300 -0.341 0.000 1.455 16 R HN 1.030 nan 8.270 nan 0.000 0.520 17 T N -1.981 112.544 114.554 -0.048 0.000 3.345 17 T HA -0.064 4.286 4.350 0.000 0.000 0.273 17 T C 0.108 174.792 174.700 -0.025 0.000 0.853 17 T CA 0.317 62.404 62.100 -0.023 0.000 0.812 17 T CB -0.197 68.664 68.868 -0.012 0.000 1.246 17 T HN 0.640 nan 8.240 nan 0.000 0.737 18 D N 1.700 122.079 120.400 -0.035 0.000 2.378 18 D HA 0.083 4.724 4.640 0.000 0.000 0.227 18 D C 0.647 176.931 176.300 -0.028 0.000 1.012 18 D CA 0.076 54.059 54.000 -0.029 0.000 0.905 18 D CB 0.002 40.785 40.800 -0.030 0.000 0.895 18 D HN 0.479 nan 8.370 nan 0.000 0.532 19 L N 0.701 121.905 121.223 -0.032 0.000 2.343 19 L HA 0.421 4.761 4.340 0.000 0.000 0.275 19 L C -2.020 174.861 176.870 0.019 0.000 1.056 19 L CA -2.099 52.732 54.840 -0.016 0.000 0.804 19 L CB 0.902 42.946 42.059 -0.025 0.000 1.203 19 L HN -0.301 nan 8.230 nan 0.000 0.440 20 P HA 0.096 nan 4.420 nan 0.000 0.272 20 P C -0.972 176.421 177.300 0.154 0.000 1.230 20 P CA -0.439 62.703 63.100 0.071 0.000 0.788 20 P CB 0.536 32.266 31.700 0.050 0.000 0.949 21 E N 1.698 121.956 120.200 0.096 0.000 2.046 21 E HA 0.334 4.684 4.350 0.000 0.000 0.279 21 E C -1.014 175.636 176.600 0.084 0.000 0.989 21 E CA -0.515 55.906 56.400 0.035 0.000 0.798 21 E CB -0.105 29.586 29.700 -0.016 0.000 1.086 21 E HN 0.337 nan 8.360 nan 0.000 0.399 22 F N 2.489 122.390 119.950 -0.082 0.000 2.598 22 F HA 0.727 5.254 4.527 0.000 0.000 0.327 22 F C -0.647 175.120 175.800 -0.056 0.000 1.057 22 F CA -1.172 56.787 58.000 -0.068 0.000 0.957 22 F CB 1.201 40.144 39.000 -0.095 0.000 1.278 22 F HN 0.273 nan 8.300 nan 0.000 0.484 23 R N 0.137 120.650 120.500 0.022 0.000 2.664 23 R HA 0.372 4.712 4.340 0.000 0.000 0.266 23 R C -3.104 173.247 176.300 0.086 0.000 1.046 23 R CA -1.850 54.215 56.100 -0.059 0.000 0.885 23 R CB 0.759 31.002 30.300 -0.095 0.000 1.254 23 R HN 0.339 nan 8.270 nan 0.000 0.465 24 P HA -0.278 nan 4.420 nan 0.000 0.032 24 P C -0.075 177.278 177.300 0.088 0.000 0.906 24 P CA 2.091 65.244 63.100 0.088 0.000 1.026 24 P CB -0.540 31.196 31.700 0.059 0.000 1.886 25 G N -1.133 107.734 108.800 0.111 0.000 3.434 25 G HA2 0.294 4.254 3.960 0.000 0.000 0.197 25 G HA3 0.294 4.254 3.960 0.000 0.000 0.197 25 G C -0.743 174.209 174.900 0.087 0.000 1.559 25 G CA 0.056 45.208 45.100 0.088 0.000 0.852 25 G HN 0.164 nan 8.290 nan 0.000 0.682 26 D N -0.872 119.577 120.400 0.082 0.000 2.328 26 D HA 0.387 5.027 4.640 0.000 0.000 0.243 26 D C 0.612 176.939 176.300 0.045 0.000 1.324 26 D CA -0.302 53.733 54.000 0.059 0.000 0.966 26 D CB 1.153 41.971 40.800 0.029 0.000 1.324 26 D HN 0.220 nan 8.370 nan 0.000 0.549 27 T N 1.420 116.001 114.554 0.046 0.000 3.595 27 T HA 0.450 4.800 4.350 0.000 0.000 0.185 27 T C -0.092 174.596 174.700 -0.020 0.000 0.714 27 T CA 0.886 62.970 62.100 -0.027 0.000 2.571 27 T CB -0.063 68.689 68.868 -0.192 0.000 2.075 27 T HN 0.482 nan 8.240 nan 0.000 0.333 28 V N 0.899 120.809 119.914 -0.008 0.000 3.057 28 V HA 0.262 4.382 4.120 0.000 0.000 0.444 28 V C -0.969 175.122 176.094 -0.005 0.000 0.682 28 V CA -0.396 61.915 62.300 0.018 0.000 1.978 28 V CB -0.310 31.501 31.823 -0.021 0.000 2.461 28 V HN 1.142 nan 8.190 nan 0.000 0.490 29 R N 1.952 122.473 120.500 0.035 0.000 5.088 29 R HA 0.527 4.867 4.340 0.000 0.000 0.249 29 R C -0.176 176.103 176.300 -0.035 0.000 0.938 29 R CA 0.414 56.508 56.100 -0.010 0.000 1.284 29 R CB 0.507 30.776 30.300 -0.052 0.000 1.230 29 R HN 2.304 nan 8.270 nan 0.000 0.675 30 V N 0.309 120.196 119.914 -0.046 0.000 2.801 30 V HA -0.068 4.053 4.120 0.000 0.000 0.177 30 V C 0.481 176.473 176.094 -0.169 0.000 2.199 30 V CA 1.388 63.641 62.300 -0.079 0.000 1.639 30 V CB -0.793 30.994 31.823 -0.060 0.000 1.210 30 V HN 1.726 nan 8.190 nan 0.000 0.477 31 S N -1.216 114.372 115.700 -0.186 0.000 4.189 31 S HA 0.698 5.169 4.470 0.000 0.000 0.273 31 S C 0.118 174.620 174.600 -0.165 0.000 1.014 31 S CA 0.304 58.248 58.200 -0.426 0.000 1.236 31 S CB 0.782 63.475 63.200 -0.845 0.000 1.789 31 S HN 2.017 nan 8.310 nan 0.000 0.553 32 Y N -1.445 118.844 120.300 -0.019 0.000 2.840 32 Y HA 0.552 5.102 4.550 0.000 0.000 0.252 32 Y C -0.568 175.336 175.900 0.006 0.000 1.150 32 Y CA -0.571 57.525 58.100 -0.005 0.000 1.193 32 Y CB -0.549 37.910 38.460 -0.002 0.000 1.386 32 Y HN 0.432 nan 8.280 nan 0.000 0.483 33 K N 2.021 122.333 120.400 -0.148 0.000 6.362 33 K HA -0.094 4.226 4.320 0.000 0.000 0.680 33 K C -1.010 175.629 176.600 0.065 0.000 2.319 33 K CA 0.756 57.020 56.287 -0.039 0.000 1.675 33 K CB -0.649 31.789 32.500 -0.102 0.000 1.858 33 K HN 0.302 nan 8.250 nan 0.000 0.286 34 V N 4.277 124.244 119.914 0.089 0.000 2.328 34 V HA 0.574 4.694 4.120 0.000 0.000 0.278 34 V C 0.683 176.803 176.094 0.043 0.000 1.021 34 V CA -0.024 62.319 62.300 0.072 0.000 0.838 34 V CB 1.173 33.045 31.823 0.083 0.000 0.999 34 V HN 0.902 nan 8.190 nan 0.000 0.447 35 K N 2.202 122.621 120.400 0.031 0.000 2.441 35 K HA 0.371 4.691 4.320 0.000 0.000 0.288 35 K C 0.261 176.873 176.600 0.019 0.000 0.692 35 K CA -0.383 55.917 56.287 0.022 0.000 0.566 35 K CB 0.512 33.022 32.500 0.016 0.000 1.286 35 K HN 0.201 nan 8.250 nan 0.000 0.371 36 E N 0.206 120.415 120.200 0.015 0.000 2.670 36 E HA -0.304 4.046 4.350 0.000 0.000 0.257 36 E C 0.726 177.334 176.600 0.014 0.000 1.186 36 E CA 1.370 57.778 56.400 0.013 0.000 0.734 36 E CB -1.739 27.968 29.700 0.012 0.000 1.325 36 E HN 0.996 nan 8.360 nan 0.000 0.426 37 G N -0.732 108.077 108.800 0.015 0.000 2.189 37 G HA2 -0.412 3.548 3.960 0.000 0.000 0.267 37 G HA3 -0.412 3.548 3.960 0.000 0.000 0.267 37 G C 0.191 175.100 174.900 0.016 0.000 0.975 37 G CA 0.950 46.059 45.100 0.015 0.000 0.644 37 G HN 0.686 nan 8.290 nan 0.000 0.537 38 N N -1.277 117.435 118.700 0.019 0.000 3.427 38 N HA 0.577 5.317 4.740 0.000 0.000 0.364 38 N C -0.110 175.417 175.510 0.028 0.000 1.538 38 N CA -1.029 52.034 53.050 0.021 0.000 0.662 38 N CB 0.580 39.078 38.487 0.019 0.000 1.881 38 N HN 0.193 nan 8.380 nan 0.000 0.634 39 R N 0.284 120.803 120.500 0.031 0.000 2.738 39 R HA 0.318 4.659 4.340 0.000 0.000 0.280 39 R C -0.510 175.817 176.300 0.045 0.000 1.456 39 R CA -0.366 55.760 56.100 0.043 0.000 1.612 39 R CB 0.760 31.085 30.300 0.041 0.000 1.286 39 R HN 0.807 nan 8.270 nan 0.000 0.660 40 T N -3.373 111.204 114.554 0.038 0.000 2.606 40 T HA 0.291 4.641 4.350 0.000 0.000 0.232 40 T C -0.028 174.684 174.700 0.019 0.000 0.853 40 T CA -0.709 61.410 62.100 0.032 0.000 1.301 40 T CB 0.636 69.517 68.868 0.021 0.000 1.633 40 T HN 0.141 nan 8.240 nan 0.000 0.448 41 R N 1.305 121.809 120.500 0.007 0.000 3.209 41 R HA -0.123 4.217 4.340 0.000 0.000 0.252 41 R C -0.532 175.753 176.300 -0.025 0.000 0.958 41 R CA 0.403 56.499 56.100 -0.007 0.000 0.651 41 R CB -2.501 27.794 30.300 -0.007 0.000 1.142 41 R HN 0.753 nan 8.270 nan 0.000 0.441 42 I N 0.650 121.209 120.570 -0.019 0.000 2.996 42 I HA -0.007 4.163 4.170 0.000 0.000 0.285 42 I C 1.214 177.295 176.117 -0.059 0.000 1.173 42 I CA 0.660 61.936 61.300 -0.039 0.000 1.396 42 I CB -0.168 37.823 38.000 -0.015 0.000 1.470 42 I HN 0.272 nan 8.210 nan 0.000 0.586 43 Q N 4.078 123.818 119.800 -0.099 0.000 2.317 43 Q HA 0.325 4.665 4.340 0.000 0.000 0.229 43 Q C -1.036 174.930 176.000 -0.057 0.000 0.984 43 Q CA -0.456 55.304 55.803 -0.072 0.000 0.911 43 Q CB 0.924 29.616 28.738 -0.076 0.000 1.217 43 Q HN 0.705 nan 8.270 nan 0.000 0.501 44 D N 1.014 121.406 120.400 -0.012 0.000 2.498 44 D HA 0.348 4.988 4.640 0.000 0.000 0.247 44 D C -1.721 174.633 176.300 0.089 0.000 1.070 44 D CA -0.215 53.794 54.000 0.014 0.000 0.842 44 D CB 1.034 41.822 40.800 -0.019 0.000 1.361 44 D HN 0.321 nan 8.370 nan 0.000 0.484 45 F N 1.746 121.680 119.950 -0.027 0.000 2.434 45 F HA 0.273 4.800 4.527 0.000 0.000 0.355 45 F C -0.322 175.489 175.800 0.019 0.000 1.115 45 F CA -0.830 57.180 58.000 0.018 0.000 1.010 45 F CB 1.305 40.387 39.000 0.138 0.000 1.234 45 F HN 0.189 nan 8.300 nan 0.000 0.439 46 E N 4.319 124.296 120.200 -0.371 0.000 2.014 46 E HA 0.597 4.947 4.350 0.000 0.000 0.275 46 E C -0.371 176.038 176.600 -0.318 0.000 0.997 46 E CA -0.331 55.927 56.400 -0.238 0.000 0.804 46 E CB 0.534 30.121 29.700 -0.189 0.000 1.090 46 E HN 0.807 nan 8.360 nan 0.000 0.401 47 G N 3.192 111.915 108.800 -0.129 0.000 2.690 47 G HA2 0.445 4.405 3.960 0.000 0.000 0.291 47 G HA3 0.445 4.405 3.960 0.000 0.000 0.291 47 G C -1.021 173.896 174.900 0.029 0.000 1.403 47 G CA -0.895 44.159 45.100 -0.077 0.000 0.864 47 G HN 0.404 nan 8.290 nan 0.000 0.480 48 I N 0.209 120.789 120.570 0.017 0.000 2.696 48 I HA 0.235 4.405 4.170 0.000 0.000 0.284 48 I C 0.784 176.955 176.117 0.091 0.000 1.129 48 I CA -0.287 61.035 61.300 0.036 0.000 1.410 48 I CB 1.710 39.706 38.000 -0.006 0.000 1.399 48 I HN 0.174 nan 8.210 nan 0.000 0.579 49 V N 7.244 127.238 119.914 0.134 0.000 2.353 49 V HA 0.201 4.321 4.120 0.000 0.000 0.264 49 V C 0.777 176.939 176.094 0.114 0.000 1.049 49 V CA 0.026 62.458 62.300 0.219 0.000 0.896 49 V CB 0.339 32.391 31.823 0.382 0.000 1.025 49 V HN 0.654 nan 8.190 nan 0.000 0.475 50 I N 6.131 126.726 120.570 0.042 0.000 2.716 50 I HA 0.253 4.424 4.170 0.000 0.000 0.259 50 I C 1.166 177.187 176.117 -0.159 0.000 1.172 50 I CA 0.899 62.142 61.300 -0.096 0.000 1.478 50 I CB -0.322 37.578 38.000 -0.166 0.000 1.104 50 I HN 0.786 nan 8.210 nan 0.000 0.439 51 R N 0.627 121.102 120.500 -0.043 0.000 2.728 51 R HA 0.381 4.722 4.340 0.000 0.000 0.259 51 R C -2.236 174.130 176.300 0.109 0.000 1.057 51 R CA -0.535 55.539 56.100 -0.043 0.000 0.908 51 R CB 0.759 30.927 30.300 -0.220 0.000 1.259 51 R HN 0.010 nan 8.270 nan 0.000 0.472 52 I N 4.570 125.194 120.570 0.090 0.000 2.493 52 I HA 0.359 4.529 4.170 0.000 0.000 0.279 52 I C -0.086 176.073 176.117 0.071 0.000 1.045 52 I CA -0.794 60.578 61.300 0.121 0.000 1.106 52 I CB 1.676 39.682 38.000 0.009 0.000 1.216 52 I HN 0.492 nan 8.210 nan 0.000 0.459 53 R N 6.919 127.473 120.500 0.091 0.000 2.198 53 R HA 0.557 4.897 4.340 0.000 0.000 0.339 53 R C -0.724 175.611 176.300 0.059 0.000 1.020 53 R CA -0.534 55.606 56.100 0.066 0.000 0.864 53 R CB 1.037 31.377 30.300 0.066 0.000 1.105 53 R HN 0.600 nan 8.270 nan 0.000 0.463 54 R N 2.357 122.881 120.500 0.040 0.000 2.577 54 R HA 0.184 4.524 4.340 0.000 0.000 0.269 54 R C -0.062 176.257 176.300 0.031 0.000 1.084 54 R CA -0.493 55.628 56.100 0.035 0.000 1.163 54 R CB 0.505 30.817 30.300 0.020 0.000 1.100 54 R HN 0.757 nan 8.270 nan 0.000 0.547 55 N N -1.029 117.693 118.700 0.037 0.000 3.262 55 N HA 0.065 4.805 4.740 0.000 0.000 0.168 55 N C 0.179 175.725 175.510 0.060 0.000 1.135 55 N CA 0.796 53.865 53.050 0.033 0.000 2.492 55 N CB 0.323 38.815 38.487 0.009 0.000 1.319 55 N HN 0.811 nan 8.380 nan 0.000 0.744 56 G N 1.174 110.019 108.800 0.075 0.000 5.059 56 G HA2 -0.391 3.569 3.960 0.000 0.000 0.336 56 G HA3 -0.391 3.569 3.960 0.000 0.000 0.336 56 G C 0.335 175.341 174.900 0.178 0.000 1.364 56 G CA 0.742 45.906 45.100 0.107 0.000 1.020 56 G HN 0.421 nan 8.290 nan 0.000 0.807 57 F N 3.131 123.055 119.950 -0.043 0.000 2.362 57 F HA 0.384 4.911 4.527 0.000 0.000 0.340 57 F C 1.826 177.545 175.800 -0.136 0.000 1.088 57 F CA 0.089 58.005 58.000 -0.140 0.000 1.096 57 F CB 0.469 39.396 39.000 -0.121 0.000 1.486 57 F HN 0.808 nan 8.300 nan 0.000 0.500 58 N N 0.878 119.036 118.700 -0.904 0.000 2.628 58 N HA -0.293 4.447 4.740 0.000 0.000 0.250 58 N C -0.470 174.912 175.510 -0.214 0.000 1.045 58 N CA 0.394 53.040 53.050 -0.674 0.000 0.782 58 N CB -1.925 36.139 38.487 -0.706 0.000 0.989 58 N HN 0.550 nan 8.380 nan 0.000 0.547 59 T N -0.498 114.022 114.554 -0.056 0.000 2.749 59 T HA 0.317 4.667 4.350 0.000 0.000 0.295 59 T C 0.666 175.451 174.700 0.141 0.000 0.936 59 T CA 0.050 62.179 62.100 0.048 0.000 1.060 59 T CB 1.378 70.296 68.868 0.084 0.000 0.904 59 T HN 0.324 nan 8.240 nan 0.000 0.500 60 T N 2.349 116.985 114.554 0.137 0.000 2.912 60 T HA 0.759 5.109 4.350 0.000 0.000 0.280 60 T C -0.361 174.544 174.700 0.342 0.000 0.989 60 T CA -0.984 61.250 62.100 0.223 0.000 0.995 60 T CB 0.959 69.875 68.868 0.081 0.000 1.077 60 T HN 0.870 nan 8.240 nan 0.000 0.531 61 F N -1.152 118.898 119.950 0.167 0.000 2.619 61 F HA 0.726 5.253 4.527 0.000 0.000 0.308 61 F C -0.748 175.122 175.800 0.116 0.000 1.097 61 F CA -1.044 57.069 58.000 0.188 0.000 0.953 61 F CB 1.639 40.875 39.000 0.393 0.000 1.287 61 F HN 0.863 nan 8.300 nan 0.000 0.446 62 T N 1.022 115.575 114.554 -0.002 0.000 2.841 62 T HA 0.741 5.091 4.350 0.000 0.000 0.283 62 T C -0.792 173.876 174.700 -0.054 0.000 1.000 62 T CA -0.612 61.355 62.100 -0.221 0.000 0.977 62 T CB 1.322 70.085 68.868 -0.175 0.000 0.979 62 T HN 1.346 nan 8.240 nan 0.000 0.446 63 V N 0.547 120.393 119.914 -0.113 0.000 2.715 63 V HA 0.899 5.019 4.120 0.000 0.000 0.310 63 V C -0.377 175.813 176.094 0.160 0.000 1.054 63 V CA -1.295 61.075 62.300 0.117 0.000 0.928 63 V CB 1.712 33.719 31.823 0.308 0.000 1.007 63 V HN 1.256 nan 8.190 nan 0.000 0.437 64 R N 2.481 123.068 120.500 0.144 0.000 2.522 64 R HA 0.733 5.073 4.340 0.000 0.000 0.283 64 R C -1.388 174.930 176.300 0.029 0.000 1.074 64 R CA -0.596 55.578 56.100 0.123 0.000 0.925 64 R CB 2.010 32.331 30.300 0.035 0.000 1.205 64 R HN 0.902 nan 8.270 nan 0.000 0.436 65 K N 2.242 122.628 120.400 -0.023 0.000 2.466 65 K HA 0.431 4.751 4.320 0.000 0.000 0.260 65 K C -1.578 174.965 176.600 -0.096 0.000 1.011 65 K CA -0.732 55.486 56.287 -0.115 0.000 0.871 65 K CB 2.267 34.619 32.500 -0.246 0.000 1.404 65 K HN 0.282 nan 8.250 nan 0.000 0.450 66 V N 2.061 121.920 119.914 -0.091 0.000 2.372 66 V HA 0.288 4.408 4.120 0.000 0.000 0.261 66 V C -0.188 175.849 176.094 -0.095 0.000 1.055 66 V CA -0.432 61.832 62.300 -0.060 0.000 0.930 66 V CB 0.762 32.567 31.823 -0.030 0.000 1.031 66 V HN 0.645 nan 8.190 nan 0.000 0.479 67 S N 5.710 121.348 115.700 -0.103 0.000 2.466 67 S HA 0.564 5.035 4.470 0.000 0.000 0.313 67 S C 0.071 174.623 174.600 -0.080 0.000 1.078 67 S CA -0.241 57.829 58.200 -0.216 0.000 1.115 67 S CB -0.576 62.478 63.200 -0.244 0.000 1.006 67 S HN 0.764 nan 8.310 nan 0.000 0.487 68 Y N 1.497 121.779 120.300 -0.030 0.000 2.877 68 Y HA -0.439 4.112 4.550 0.000 0.000 0.467 68 Y C 1.854 177.745 175.900 -0.016 0.000 1.187 68 Y CA 0.655 58.743 58.100 -0.020 0.000 2.559 68 Y CB -1.550 36.901 38.460 -0.013 0.000 1.216 68 Y HN 0.593 nan 8.280 nan 0.000 0.628 69 G N 0.198 109.122 108.800 0.207 0.000 2.441 69 G HA2 0.267 4.227 3.960 0.000 0.000 0.212 69 G HA3 0.267 4.227 3.960 0.000 0.000 0.212 69 G C 0.133 175.073 174.900 0.066 0.000 1.164 69 G CA 0.868 46.026 45.100 0.096 0.000 0.811 69 G HN 0.234 nan 8.290 nan 0.000 0.535 70 V N 0.771 120.726 119.914 0.068 0.000 2.904 70 V HA 0.651 4.771 4.120 0.000 0.000 0.305 70 V C 0.867 176.975 176.094 0.024 0.000 1.067 70 V CA -0.372 61.952 62.300 0.040 0.000 1.044 70 V CB 1.293 33.140 31.823 0.040 0.000 1.050 70 V HN 0.255 nan 8.190 nan 0.000 0.475 71 G N 1.272 110.082 108.800 0.018 0.000 2.389 71 G HA2 0.632 4.592 3.960 0.000 0.000 0.328 71 G HA3 0.632 4.592 3.960 0.000 0.000 0.328 71 G C -1.110 173.808 174.900 0.030 0.000 1.133 71 G CA -0.421 44.685 45.100 0.010 0.000 0.891 71 G HN 0.632 nan 8.290 nan 0.000 0.485 72 V N 0.892 120.843 119.914 0.061 0.000 2.789 72 V HA 0.491 4.611 4.120 0.000 0.000 0.311 72 V C -0.597 175.596 176.094 0.165 0.000 1.073 72 V CA -1.036 61.334 62.300 0.117 0.000 0.921 72 V CB 1.993 33.932 31.823 0.193 0.000 1.009 72 V HN 0.831 nan 8.190 nan 0.000 0.426 73 E N 3.289 123.513 120.200 0.040 0.000 2.183 73 E HA 0.629 4.979 4.350 0.000 0.000 0.271 73 E C -1.048 175.392 176.600 -0.267 0.000 0.919 73 E CA -0.996 55.374 56.400 -0.050 0.000 0.781 73 E CB 2.459 32.125 29.700 -0.056 0.000 1.140 73 E HN 0.312 nan 8.360 nan 0.000 0.402 74 R N 2.471 122.674 120.500 -0.495 0.000 2.480 74 R HA 0.477 4.817 4.340 0.000 0.000 0.306 74 R C -0.735 174.950 176.300 -1.026 0.000 0.958 74 R CA -0.719 54.804 56.100 -0.962 0.000 0.861 74 R CB 1.282 30.561 30.300 -1.702 0.000 1.171 74 R HN 0.610 nan 8.270 nan 0.000 0.445 75 I N 4.987 125.049 120.570 -0.847 0.000 2.312 75 I HA 0.305 4.475 4.170 0.000 0.000 0.290 75 I C -0.413 175.317 176.117 -0.646 0.000 1.008 75 I CA -0.261 60.661 61.300 -0.629 0.000 1.226 75 I CB 0.618 38.433 38.000 -0.309 0.000 1.371 75 I HN 0.330 nan 8.210 nan 0.000 0.468 76 F N 7.403 127.084 119.950 -0.449 0.000 2.467 76 F HA 0.343 4.870 4.527 0.000 0.000 0.336 76 F C -1.680 174.086 175.800 -0.057 0.000 1.123 76 F CA -1.900 55.887 58.000 -0.354 0.000 0.964 76 F CB 1.666 40.229 39.000 -0.728 0.000 1.136 76 F HN 0.313 nan 8.300 nan 0.000 0.447 77 P HA -0.065 nan 4.420 nan 0.000 0.230 77 P C 0.891 178.436 177.300 0.407 0.000 1.158 77 P CA 0.952 64.177 63.100 0.208 0.000 0.769 77 P CB 0.336 32.085 31.700 0.082 0.000 0.807 78 L N -4.359 117.207 121.223 0.572 0.000 4.937 78 L HA -0.240 4.100 4.340 0.000 0.000 0.422 78 L C -0.983 176.157 176.870 0.450 0.000 1.059 78 L CA 0.783 55.985 54.840 0.604 0.000 1.111 78 L CB -1.465 40.961 42.059 0.611 0.000 2.033 78 L HN 0.203 nan 8.230 nan 0.000 0.708 79 H N -2.232 116.957 119.070 0.198 0.000 2.930 79 H HA 0.707 5.263 4.556 0.000 0.000 0.371 79 H C 0.438 175.822 175.328 0.093 0.000 1.169 79 H CA 0.119 56.275 56.048 0.179 0.000 1.157 79 H CB 1.848 31.802 29.762 0.319 0.000 1.789 79 H HN 0.110 nan 8.280 nan 0.000 0.547 80 S N 0.610 116.419 115.700 0.183 0.000 4.158 80 S HA -0.144 4.326 4.470 0.000 0.000 0.314 80 S C -2.274 172.322 174.600 -0.007 0.000 1.865 80 S CA 0.651 58.903 58.200 0.086 0.000 4.249 80 S CB -1.861 61.388 63.200 0.081 0.000 0.203 80 S HN 0.623 nan 8.310 nan 0.000 0.454 81 P HA 0.666 nan 4.420 nan 0.000 0.284 81 P C -1.486 175.874 177.300 0.099 0.000 1.432 81 P CA 0.027 63.058 63.100 -0.115 0.000 0.929 81 P CB 0.503 31.886 31.700 -0.528 0.000 1.158 82 L N 3.896 125.177 121.223 0.097 0.000 2.513 82 L HA 0.176 4.516 4.340 0.000 0.000 0.256 82 L C 0.602 177.490 176.870 0.029 0.000 1.163 82 L CA -0.018 54.863 54.840 0.069 0.000 0.895 82 L CB 0.489 42.552 42.059 0.006 0.000 1.076 82 L HN 0.215 nan 8.230 nan 0.000 0.491 83 I N 0.099 120.691 120.570 0.036 0.000 3.386 83 I HA 0.227 4.397 4.170 0.000 0.000 0.322 83 I C 0.724 176.839 176.117 -0.004 0.000 1.117 83 I CA 0.956 62.265 61.300 0.016 0.000 1.212 83 I CB -1.069 36.942 38.000 0.018 0.000 0.989 83 I HN 0.820 nan 8.210 nan 0.000 0.572 84 Q N -0.199 119.592 119.800 -0.015 0.000 2.915 84 Q HA 0.083 4.423 4.340 0.000 0.000 0.324 84 Q C -0.527 175.445 176.000 -0.047 0.000 0.824 84 Q CA -0.686 55.100 55.803 -0.028 0.000 0.965 84 Q CB -0.642 28.081 28.738 -0.025 0.000 1.310 84 Q HN 0.239 nan 8.270 nan 0.000 0.527 85 K N 0.342 120.708 120.400 -0.056 0.000 3.341 85 K HA 0.286 4.606 4.320 0.000 0.000 0.149 85 K C -1.041 175.506 176.600 -0.089 0.000 1.326 85 K CA -0.022 56.215 56.287 -0.084 0.000 0.719 85 K CB 0.090 32.519 32.500 -0.119 0.000 1.017 85 K HN 0.593 nan 8.250 nan 0.000 0.405 86 I N 1.389 121.924 120.570 -0.058 0.000 3.543 86 I HA -0.037 4.133 4.170 0.000 0.000 0.262 86 I C -0.373 175.710 176.117 -0.056 0.000 1.301 86 I CA 0.947 62.220 61.300 -0.045 0.000 1.242 86 I CB 0.483 38.466 38.000 -0.030 0.000 1.402 86 I HN 0.528 nan 8.210 nan 0.000 0.671 87 D N 2.289 122.666 120.400 -0.037 0.000 2.645 87 D HA 0.330 4.970 4.640 0.000 0.000 0.228 87 D C 0.359 176.649 176.300 -0.016 0.000 1.148 87 D CA -0.654 53.325 54.000 -0.035 0.000 0.860 87 D CB 1.149 41.930 40.800 -0.032 0.000 1.548 87 D HN 0.373 nan 8.370 nan 0.000 0.460 88 I N -0.136 120.425 120.570 -0.014 0.000 2.188 88 I HA -0.040 4.130 4.170 0.000 0.000 0.185 88 I C 0.275 176.392 176.117 0.001 0.000 1.028 88 I CA 0.536 61.830 61.300 -0.009 0.000 1.347 88 I CB -0.031 37.963 38.000 -0.011 0.000 1.126 88 I HN 0.253 nan 8.210 nan 0.000 0.406 89 V N 0.871 120.790 119.914 0.009 0.000 2.488 89 V HA 0.188 4.308 4.120 0.000 0.000 0.293 89 V C -0.519 175.591 176.094 0.027 0.000 1.027 89 V CA -0.671 61.639 62.300 0.015 0.000 0.862 89 V CB 1.207 33.036 31.823 0.011 0.000 1.008 89 V HN 0.342 nan 8.190 nan 0.000 0.428 90 Q N 4.175 123.995 119.800 0.033 0.000 2.546 90 Q HA 0.173 4.513 4.340 0.000 0.000 0.237 90 Q C 0.320 176.342 176.000 0.037 0.000 1.333 90 Q CA 0.521 56.350 55.803 0.044 0.000 0.877 90 Q CB 0.181 28.945 28.738 0.043 0.000 1.629 90 Q HN 0.650 nan 8.270 nan 0.000 0.549 91 R N -0.803 119.721 120.500 0.039 0.000 2.893 91 R HA 0.551 4.891 4.340 0.000 0.000 0.108 91 R C 1.176 177.502 176.300 0.044 0.000 0.889 91 R CA -0.354 55.767 56.100 0.035 0.000 0.627 91 R CB -0.320 29.998 30.300 0.029 0.000 0.778 91 R HN 0.452 nan 8.270 nan 0.000 0.360 92 G N 0.687 109.513 108.800 0.044 0.000 2.934 92 G HA2 -0.459 3.502 3.960 0.000 0.000 0.231 92 G HA3 -0.459 3.502 3.960 0.000 0.000 0.231 92 G C 0.910 175.847 174.900 0.063 0.000 1.235 92 G CA 1.548 46.681 45.100 0.055 0.000 0.812 92 G HN 0.581 nan 8.290 nan 0.000 0.521 93 R N -0.464 120.068 120.500 0.053 0.000 1.396 93 R HA -0.215 4.125 4.340 0.000 0.000 0.053 93 R C 1.302 177.637 176.300 0.058 0.000 0.951 93 R CA 3.358 59.487 56.100 0.048 0.000 1.960 93 R CB -1.805 28.520 30.300 0.043 0.000 0.309 93 R HN 2.830 nan 8.270 nan 0.000 0.719 94 A N -0.544 122.324 122.820 0.081 0.000 4.207 94 A HA -0.194 4.126 4.320 0.000 0.000 0.604 94 A C 0.385 178.010 177.584 0.069 0.000 0.810 94 A CA 1.388 53.489 52.037 0.106 0.000 0.449 94 A CB -0.537 18.532 19.000 0.116 0.000 3.445 94 A HN 0.624 nan 8.150 nan 0.000 0.518 95 R N 0.123 120.660 120.500 0.061 0.000 2.572 95 R HA 0.174 4.515 4.340 0.000 0.000 0.370 95 R C 0.454 176.768 176.300 0.024 0.000 1.005 95 R CA 0.881 56.995 56.100 0.024 0.000 1.146 95 R CB 0.325 30.620 30.300 -0.008 0.000 1.390 95 R HN 0.970 nan 8.270 nan 0.000 0.553 96 R N -2.198 118.335 120.500 0.056 0.000 2.643 96 R HA 0.644 4.984 4.340 0.000 0.000 0.269 96 R C 0.147 176.493 176.300 0.077 0.000 1.037 96 R CA -0.225 55.912 56.100 0.062 0.000 0.894 96 R CB 0.907 31.246 30.300 0.064 0.000 1.238 96 R HN -0.178 nan 8.270 nan 0.000 0.459 97 A N 1.813 124.670 122.820 0.062 0.000 1.883 97 A HA -0.070 4.250 4.320 0.000 0.000 0.217 97 A C 0.369 177.985 177.584 0.053 0.000 1.186 97 A CA 1.329 53.397 52.037 0.051 0.000 0.624 97 A CB -0.255 18.773 19.000 0.047 0.000 0.822 97 A HN 0.512 nan 8.150 nan 0.000 0.444 98 K N 0.330 120.785 120.400 0.091 0.000 2.334 98 K HA 0.471 4.791 4.320 0.000 0.000 0.265 98 K C -1.072 175.614 176.600 0.144 0.000 1.039 98 K CA -0.259 56.068 56.287 0.067 0.000 0.920 98 K CB 1.213 33.885 32.500 0.288 0.000 1.160 98 K HN 0.264 nan 8.250 nan 0.000 0.451 99 L N 1.254 122.500 121.223 0.038 0.000 2.843 99 L HA 0.398 4.738 4.340 0.000 0.000 0.234 99 L C -0.227 176.669 176.870 0.043 0.000 1.264 99 L CA -0.279 54.707 54.840 0.244 0.000 1.052 99 L CB -0.597 41.624 42.059 0.270 0.000 1.372 99 L HN 0.452 nan 8.230 nan 0.000 0.466 100 Y N -0.005 120.379 120.300 0.141 0.000 2.571 100 Y HA -0.089 4.462 4.550 0.000 0.000 0.294 100 Y C 2.058 177.980 175.900 0.036 0.000 1.141 100 Y CA 0.921 59.052 58.100 0.051 0.000 1.308 100 Y CB -0.628 37.872 38.460 0.068 0.000 1.002 100 Y HN 0.598 nan 8.280 nan 0.000 0.551 101 F N 0.416 120.470 119.950 0.173 0.000 2.373 101 F HA -0.183 4.345 4.527 0.000 0.000 0.300 101 F C 1.808 177.653 175.800 0.074 0.000 1.080 101 F CA 0.572 58.635 58.000 0.104 0.000 1.417 101 F CB -1.482 37.565 39.000 0.078 0.000 1.070 101 F HN 0.152 nan 8.300 nan 0.000 0.546 102 I N -0.536 119.650 120.570 -0.641 0.000 2.315 102 I HA -0.136 4.034 4.170 0.000 0.000 0.248 102 I C 2.411 178.435 176.117 -0.155 0.000 1.117 102 I CA 0.767 61.783 61.300 -0.473 0.000 1.404 102 I CB -0.672 37.046 38.000 -0.470 0.000 1.071 102 I HN 0.048 nan 8.210 nan 0.000 0.419 103 R N 1.955 122.410 120.500 -0.075 0.000 2.325 103 R HA -0.191 4.149 4.340 0.000 0.000 0.208 103 R C 2.153 178.460 176.300 0.011 0.000 1.043 103 R CA 2.229 58.325 56.100 -0.006 0.000 0.829 103 R CB -1.220 29.108 30.300 0.046 0.000 0.763 103 R HN 0.458 nan 8.270 nan 0.000 0.446 104 N N 0.686 119.410 118.700 0.040 0.000 2.225 104 N HA -0.240 4.500 4.740 0.000 0.000 0.198 104 N C 0.445 175.978 175.510 0.038 0.000 0.959 104 N CA 1.566 54.643 53.050 0.045 0.000 0.915 104 N CB -0.321 38.206 38.487 0.067 0.000 1.072 104 N HN 0.255 nan 8.380 nan 0.000 0.620 105 L N 0.942 122.192 121.223 0.044 0.000 2.427 105 L HA 0.273 4.613 4.340 0.000 0.000 0.264 105 L C -0.336 176.545 176.870 0.019 0.000 0.989 105 L CA -0.428 54.436 54.840 0.040 0.000 0.865 105 L CB 1.734 43.831 42.059 0.064 0.000 1.209 105 L HN 0.077 nan 8.230 nan 0.000 0.430 106 S N 0.957 116.658 115.700 0.001 0.000 2.715 106 S HA 0.904 5.374 4.470 0.000 0.000 0.307 106 S C -0.622 173.976 174.600 -0.004 0.000 1.119 106 S CA -0.021 58.168 58.200 -0.018 0.000 0.937 106 S CB 3.055 66.234 63.200 -0.034 0.000 1.150 106 S HN 0.802 nan 8.310 nan 0.000 0.521 107 D N 0.860 121.255 120.400 -0.009 0.000 5.163 107 D HA -0.174 4.466 4.640 0.000 0.000 0.147 107 D C 0.821 177.121 176.300 0.001 0.000 0.712 107 D CA -0.121 53.878 54.000 -0.001 0.000 0.963 107 D CB -0.825 39.979 40.800 0.007 0.000 0.885 107 D HN 0.609 nan 8.370 nan 0.000 0.590 108 R N 1.283 121.788 120.500 0.009 0.000 2.173 108 R HA 0.161 4.501 4.340 0.000 0.000 0.208 108 R C 2.086 178.399 176.300 0.021 0.000 1.035 108 R CA 1.417 57.524 56.100 0.012 0.000 1.004 108 R CB 0.067 30.375 30.300 0.014 0.000 0.917 108 R HN 0.405 nan 8.270 nan 0.000 0.462 109 E N 0.627 120.844 120.200 0.027 0.000 2.118 109 E HA -0.204 4.146 4.350 0.000 0.000 0.195 109 E C 1.878 178.509 176.600 0.051 0.000 0.992 109 E CA 1.390 57.819 56.400 0.047 0.000 0.804 109 E CB -0.072 29.663 29.700 0.058 0.000 0.741 109 E HN 0.403 nan 8.360 nan 0.000 0.458 110 I N 0.910 121.492 120.570 0.020 0.000 2.226 110 I HA -0.256 3.914 4.170 0.000 0.000 0.245 110 I C 2.201 178.326 176.117 0.012 0.000 1.100 110 I CA 1.203 62.499 61.300 -0.006 0.000 1.374 110 I CB -0.245 37.730 38.000 -0.043 0.000 1.057 110 I HN 0.056 nan 8.210 nan 0.000 0.413 111 R N 0.348 120.856 120.500 0.013 0.000 2.323 111 R HA -0.021 4.320 4.340 0.000 0.000 0.198 111 R C 2.016 178.333 176.300 0.029 0.000 0.988 111 R CA 0.407 56.517 56.100 0.017 0.000 1.041 111 R CB -0.027 30.279 30.300 0.010 0.000 0.926 111 R HN 0.419 nan 8.270 nan 0.000 0.476 112 R N -0.393 120.131 120.500 0.041 0.000 2.175 112 R HA 0.069 4.409 4.340 0.000 0.000 0.202 112 R C 1.621 177.961 176.300 0.067 0.000 1.018 112 R CA 0.446 56.575 56.100 0.047 0.000 1.029 112 R CB 0.202 30.529 30.300 0.046 0.000 0.959 112 R HN -0.139 nan 8.270 nan 0.000 0.480 113 K N 0.411 120.869 120.400 0.096 0.000 2.262 113 K HA 0.165 4.485 4.320 0.000 0.000 0.200 113 K C 0.380 177.059 176.600 0.132 0.000 1.049 113 K CA 0.701 57.079 56.287 0.151 0.000 0.979 113 K CB 0.541 33.216 32.500 0.291 0.000 0.773 113 K HN 0.019 nan 8.250 nan 0.000 0.474 114 L N 1.725 122.999 121.223 0.086 0.000 2.843 114 L HA 0.288 4.628 4.340 0.000 0.000 0.234 114 L C 0.767 177.664 176.870 0.046 0.000 1.264 114 L CA -0.566 54.313 54.840 0.065 0.000 1.052 114 L CB 0.416 42.498 42.059 0.040 0.000 1.372 114 L HN 0.017 nan 8.230 nan 0.000 0.466 115 R N 1.984 122.512 120.500 0.046 0.000 2.343 115 R HA 0.136 4.476 4.340 0.000 0.000 0.182 115 R C 0.544 176.861 176.300 0.029 0.000 0.893 115 R CA 1.104 57.225 56.100 0.034 0.000 1.022 115 R CB -0.174 30.145 30.300 0.033 0.000 0.658 115 R HN 0.462 nan 8.270 nan 0.000 0.521 116 A N 1.084 123.921 122.820 0.028 0.000 2.495 116 A HA 0.097 4.417 4.320 0.000 0.000 0.297 116 A C -1.330 176.269 177.584 0.024 0.000 1.036 116 A CA -0.687 51.365 52.037 0.025 0.000 0.982 116 A CB 0.919 19.930 19.000 0.020 0.000 1.476 116 A HN 0.316 nan 8.150 nan 0.000 0.393 117 D N 2.700 123.115 120.400 0.026 0.000 2.597 117 D HA 0.050 4.690 4.640 0.000 0.000 0.228 117 D C 1.535 177.846 176.300 0.020 0.000 1.120 117 D CA -0.004 54.011 54.000 0.024 0.000 1.083 117 D CB -0.051 40.765 40.800 0.027 0.000 1.116 117 D HN 0.565 nan 8.370 nan 0.000 0.487 118 R N 1.381 121.891 120.500 0.017 0.000 2.140 118 R HA -0.245 4.095 4.340 0.000 0.000 0.250 118 R C 2.026 178.334 176.300 0.013 0.000 1.150 118 R CA 1.421 57.529 56.100 0.014 0.000 0.966 118 R CB -0.159 30.148 30.300 0.012 0.000 0.869 118 R HN 0.364 nan 8.270 nan 0.000 0.445 119 K N 1.182 121.590 120.400 0.013 0.000 2.015 119 K HA -0.211 4.109 4.320 0.000 0.000 0.216 119 K C 2.009 178.616 176.600 0.011 0.000 1.052 119 K CA 1.755 58.048 56.287 0.011 0.000 0.937 119 K CB -0.100 32.407 32.500 0.010 0.000 0.719 119 K HN 0.174 nan 8.250 nan 0.000 0.446 120 R N 0.117 120.626 120.500 0.014 0.000 2.237 120 R HA -0.056 4.284 4.340 0.000 0.000 0.219 120 R C 2.230 178.540 176.300 0.016 0.000 1.080 120 R CA 0.635 56.744 56.100 0.015 0.000 0.995 120 R CB -0.100 30.212 30.300 0.020 0.000 0.875 120 R HN 0.310 nan 8.270 nan 0.000 0.462 121 I N 1.118 121.698 120.570 0.015 0.000 2.188 121 I HA -0.183 3.987 4.170 0.000 0.000 0.237 121 I C 1.585 177.708 176.117 0.011 0.000 1.073 121 I CA 1.306 62.614 61.300 0.014 0.000 1.359 121 I CB -1.014 36.994 38.000 0.014 0.000 1.083 121 I HN 0.069 nan 8.210 nan 0.000 0.412 122 D N 1.066 121.472 120.400 0.010 0.000 2.354 122 D HA -0.196 4.445 4.640 0.000 0.000 0.216 122 D C 1.744 178.048 176.300 0.007 0.000 0.970 122 D CA 0.698 54.703 54.000 0.008 0.000 0.905 122 D CB -0.054 40.751 40.800 0.007 0.000 0.903 122 D HN 0.633 nan 8.370 nan 0.000 0.508 123 Q N -0.192 119.613 119.800 0.008 0.000 2.204 123 Q HA 0.097 4.437 4.340 0.000 0.000 0.209 123 Q C -0.094 175.910 176.000 0.007 0.000 0.861 123 Q CA 0.148 55.955 55.803 0.007 0.000 0.971 123 Q CB 0.544 29.285 28.738 0.006 0.000 1.095 123 Q HN -0.068 nan 8.270 nan 0.000 0.486 124 D N -0.061 120.343 120.400 0.008 0.000 2.482 124 D HA 0.080 4.720 4.640 0.000 0.000 0.251 124 D C 1.219 177.523 176.300 0.005 0.000 1.073 124 D CA -0.089 53.915 54.000 0.007 0.000 0.892 124 D CB 0.497 41.303 40.800 0.010 0.000 1.202 124 D HN 0.003 nan 8.370 nan 0.000 0.496 125 R N 0.614 121.117 120.500 0.005 0.000 2.323 125 R HA 0.278 4.618 4.340 0.000 0.000 0.198 125 R C 1.051 177.353 176.300 0.003 0.000 0.988 125 R CA 0.243 56.345 56.100 0.004 0.000 1.041 125 R CB -0.147 30.156 30.300 0.004 0.000 0.926 125 R HN 0.154 nan 8.270 nan 0.000 0.476 126 A N -0.314 122.508 122.820 0.004 0.000 2.192 126 A HA 0.329 4.649 4.320 0.000 0.000 0.208 126 A C 1.693 179.278 177.584 0.003 0.000 1.220 126 A CA 0.483 52.522 52.037 0.003 0.000 0.900 126 A CB 0.269 19.271 19.000 0.003 0.000 0.937 126 A HN 0.159 nan 8.150 nan 0.000 0.487 127 A N 0.975 123.797 122.820 0.003 0.000 2.259 127 A HA 0.220 4.540 4.320 0.000 0.000 0.208 127 A C 1.167 178.752 177.584 0.002 0.000 1.201 127 A CA 0.937 52.976 52.037 0.003 0.000 0.824 127 A CB -0.518 18.484 19.000 0.004 0.000 0.838 127 A HN 0.504 nan 8.150 nan 0.000 0.485 128 E N -0.249 119.951 120.200 0.002 0.000 2.526 128 E HA -0.069 4.282 4.350 0.000 0.000 0.198 128 E C 0.840 177.440 176.600 0.000 0.000 1.091 128 E CA -0.044 56.356 56.400 0.001 0.000 0.880 128 E CB -0.770 28.930 29.700 0.001 0.000 0.873 128 E HN 0.294 nan 8.360 nan 0.000 0.527 129 R N 1.252 121.752 120.500 0.000 0.000 4.158 129 R HA -0.070 4.270 4.340 0.000 0.000 0.269 129 R C 0.421 176.721 176.300 -0.001 0.000 0.622 129 R CA 0.641 56.741 56.100 -0.000 0.000 0.964 129 R CB -0.894 29.406 30.300 -0.000 0.000 0.927 129 R HN 0.321 nan 8.270 nan 0.000 0.329 130 A N 4.337 127.156 122.820 -0.001 0.000 1.941 130 A HA 0.503 4.823 4.320 0.000 0.000 0.214 130 A C 0.744 178.328 177.584 -0.001 0.000 1.368 130 A CA 0.429 52.465 52.037 -0.001 0.000 0.651 130 A CB -0.632 18.367 19.000 -0.001 0.000 1.064 130 A HN 1.423 nan 8.150 nan 0.000 0.492 131 A N -0.135 122.684 122.820 -0.001 0.000 1.495 131 A HA -0.153 4.167 4.320 0.000 0.000 0.189 131 A C 0.237 177.820 177.584 -0.001 0.000 1.244 131 A CA 0.948 52.984 52.037 -0.001 0.000 0.636 131 A CB -1.604 17.395 19.000 -0.001 0.000 1.124 131 A HN 0.504 nan 8.150 nan 0.000 0.176 132 K N 1.375 121.774 120.400 -0.001 0.000 2.836 132 K HA 0.004 4.324 4.320 0.000 0.000 0.236 132 K C 1.211 177.811 176.600 -0.001 0.000 1.015 132 K CA 0.567 56.853 56.287 -0.001 0.000 1.194 132 K CB 0.101 32.601 32.500 -0.001 0.000 1.002 132 K HN 0.726 nan 8.250 nan 0.000 0.479 133 E N 1.577 121.776 120.200 -0.001 0.000 2.396 133 E HA -0.153 4.197 4.350 0.000 0.000 0.200 133 E C 0.090 176.689 176.600 -0.001 0.000 1.023 133 E CA 0.891 57.291 56.400 -0.001 0.000 0.857 133 E CB 0.045 29.744 29.700 -0.001 0.000 0.775 133 E HN 0.201 nan 8.360 nan 0.000 0.525 134 E N -1.121 119.078 120.200 -0.002 0.000 2.318 134 E HA 0.458 4.808 4.350 0.000 0.000 0.265 134 E C 0.013 176.612 176.600 -0.002 0.000 1.069 134 E CA 0.642 57.041 56.400 -0.002 0.000 0.893 134 E CB 0.783 30.482 29.700 -0.002 0.000 1.076 134 E HN 0.117 nan 8.360 nan 0.000 0.414 135 A N 2.278 125.097 122.820 -0.002 0.000 2.887 135 A HA -0.255 4.065 4.320 0.000 0.000 0.257 135 A C 0.950 178.534 177.584 -0.001 0.000 1.372 135 A CA 1.828 53.864 52.037 -0.001 0.000 0.879 135 A CB -1.944 17.055 19.000 -0.001 0.000 1.082 135 A HN 0.420 nan 8.150 nan 0.000 0.703 136 Q N -1.851 117.948 119.800 -0.001 0.000 1.892 136 Q HA 0.215 4.555 4.340 0.000 0.000 0.200 136 Q C 0.069 176.069 176.000 -0.001 0.000 0.726 136 Q CA 0.665 56.467 55.803 -0.001 0.000 0.853 136 Q CB 0.566 29.303 28.738 -0.001 0.000 1.211 136 Q HN 0.342 nan 8.270 nan 0.000 0.420 137 K N 0.976 121.376 120.400 -0.001 0.000 2.847 137 K HA 0.798 5.119 4.320 0.000 0.000 0.213 137 K C -1.019 175.580 176.600 -0.001 0.000 1.174 137 K CA 0.215 56.501 56.287 -0.001 0.000 1.095 137 K CB 0.850 33.350 32.500 -0.001 0.000 1.581 137 K HN 0.257 nan 8.250 nan 0.000 0.514 138 A N 0.000 122.819 122.820 -0.001 0.000 2.254 138 A HA 0.000 4.320 4.320 0.000 0.000 0.244 138 A CA 0.000 nan 52.037 nan 0.000 0.836 138 A CB 0.000 19.000 19.000 0.000 0.000 0.831 138 A HN 0.000 nan 8.150 nan 0.000 0.486