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 2qox_1_N DATA FIRST_RESID 1 DATA SEQUENCE MRHRKSGRQL NRNSSHRQAM FRNMAGSLVR HEIIKTTLPK AKELRRVVEP DATA SEQUENCE LITLAKTDSV ANRRLAFART RDNEIVAKLF NELGPRFASR AGGYTRILKC DATA SEQUENCE GFRAGDNAPM AYIELVDRSE 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 0.000 176.390 176.300 0.149 0.000 1.140 1 M CA 0.000 55.319 55.300 0.032 0.000 0.988 1 M CB 0.000 32.502 32.600 -0.163 0.000 1.302 2 R N 1.496 122.053 120.500 0.096 0.000 4.016 2 R HA -0.161 4.179 4.340 0.000 0.000 0.385 2 R C -1.008 175.381 176.300 0.148 0.000 1.158 2 R CA 1.374 57.533 56.100 0.098 0.000 1.117 2 R CB -2.060 28.283 30.300 0.071 0.000 1.635 2 R HN 0.702 nan 8.270 nan 0.000 0.560 3 H N 1.745 120.815 119.070 0.001 0.000 3.243 3 H HA -0.032 4.524 4.556 0.000 0.000 0.267 3 H C 1.138 176.465 175.328 -0.001 0.000 0.875 3 H CA 1.591 57.639 56.048 -0.000 0.000 1.413 3 H CB 0.181 29.943 29.762 -0.000 0.000 1.459 3 H HN 0.140 nan 8.280 nan 0.000 0.536 4 R N 0.458 120.976 120.500 0.030 0.000 3.954 4 R HA -0.205 4.135 4.340 0.000 0.000 0.422 4 R C 0.232 176.544 176.300 0.020 0.000 1.091 4 R CA 0.957 57.065 56.100 0.013 0.000 1.168 4 R CB -1.116 29.200 30.300 0.026 0.000 1.752 4 R HN 0.563 nan 8.270 nan 0.000 0.547 5 K N -0.106 120.312 120.400 0.031 0.000 2.273 5 K HA 0.386 4.706 4.320 0.000 0.000 0.240 5 K C 0.849 177.456 176.600 0.011 0.000 1.056 5 K CA 0.203 56.504 56.287 0.024 0.000 0.910 5 K CB 0.791 33.311 32.500 0.032 0.000 1.196 5 K HN 0.054 nan 8.250 nan 0.000 0.509 6 S N -1.913 113.793 115.700 0.010 0.000 3.642 6 S HA 0.645 5.115 4.470 0.000 0.000 0.312 6 S C -0.474 174.131 174.600 0.008 0.000 1.117 6 S CA 0.069 58.270 58.200 0.002 0.000 1.104 6 S CB 0.549 63.746 63.200 -0.005 0.000 1.397 6 S HN 0.973 nan 8.310 nan 0.000 0.756 7 G N 1.114 109.916 108.800 0.003 0.000 2.692 7 G HA2 -0.105 3.855 3.960 0.000 0.000 0.248 7 G HA3 -0.105 3.855 3.960 0.000 0.000 0.248 7 G C -0.476 174.441 174.900 0.028 0.000 1.340 7 G CA 0.467 45.577 45.100 0.016 0.000 0.896 7 G HN 0.874 nan 8.290 nan 0.000 0.570 8 R N -0.460 120.076 120.500 0.060 0.000 3.321 8 R HA 0.235 4.575 4.340 0.000 0.000 0.285 8 R C 1.056 177.421 176.300 0.108 0.000 1.149 8 R CA 0.448 56.593 56.100 0.075 0.000 1.191 8 R CB 0.290 30.635 30.300 0.074 0.000 1.276 8 R HN 0.942 nan 8.270 nan 0.000 0.429 9 Q N 4.829 124.668 119.800 0.065 0.000 2.432 9 Q HA 0.014 4.354 4.340 0.000 0.000 0.205 9 Q C 1.010 177.022 176.000 0.019 0.000 0.945 9 Q CA 0.325 56.152 55.803 0.041 0.000 0.924 9 Q CB 0.314 29.067 28.738 0.025 0.000 1.016 9 Q HN 0.617 nan 8.270 nan 0.000 0.503 10 L N -0.017 121.230 121.223 0.040 0.000 3.449 10 L HA -0.415 3.925 4.340 0.000 0.000 0.077 10 L C 0.393 177.265 176.870 0.003 0.000 4.433 10 L CA 2.539 57.393 54.840 0.023 0.000 0.491 10 L CB -1.693 40.364 42.059 -0.004 0.000 3.547 10 L HN 0.795 nan 8.230 nan 0.000 0.760 11 N N -1.858 116.834 118.700 -0.013 0.000 3.129 11 N HA 0.109 4.849 4.740 0.000 0.000 0.176 11 N C -0.361 175.153 175.510 0.006 0.000 1.187 11 N CA -0.050 52.999 53.050 -0.002 0.000 2.362 11 N CB 0.654 39.141 38.487 -0.001 0.000 1.270 11 N HN 0.257 nan 8.380 nan 0.000 0.730 12 R N 0.286 120.788 120.500 0.002 0.000 2.781 12 R HA 0.350 4.690 4.340 0.000 0.000 0.268 12 R C -0.262 176.052 176.300 0.023 0.000 1.047 12 R CA -0.478 55.644 56.100 0.036 0.000 0.925 12 R CB 0.333 30.700 30.300 0.112 0.000 1.246 12 R HN 0.164 nan 8.270 nan 0.000 0.456 13 N N -0.699 118.025 118.700 0.040 0.000 2.128 13 N HA -0.006 4.734 4.740 0.000 0.000 0.242 13 N C 0.510 176.032 175.510 0.021 0.000 1.256 13 N CA 1.006 54.072 53.050 0.026 0.000 0.933 13 N CB -0.692 37.809 38.487 0.023 0.000 0.992 13 N HN 0.356 nan 8.380 nan 0.000 0.405 14 S N -2.753 112.961 115.700 0.024 0.000 2.818 14 S HA 0.092 4.562 4.470 0.000 0.000 0.251 14 S C 1.575 176.189 174.600 0.024 0.000 1.083 14 S CA 0.240 58.452 58.200 0.020 0.000 0.871 14 S CB -1.041 62.172 63.200 0.021 0.000 0.831 14 S HN 0.607 nan 8.310 nan 0.000 0.470 15 S N 0.306 116.025 115.700 0.030 0.000 2.442 15 S HA -0.154 4.316 4.470 0.000 0.000 0.236 15 S C 1.643 176.282 174.600 0.066 0.000 1.007 15 S CA 1.403 59.621 58.200 0.030 0.000 0.965 15 S CB -0.878 62.330 63.200 0.014 0.000 0.773 15 S HN 0.764 nan 8.310 nan 0.000 0.504 16 H N 1.253 120.284 119.070 -0.066 0.000 2.355 16 H HA 0.191 4.747 4.556 0.000 0.000 0.303 16 H C 2.381 177.617 175.328 -0.154 0.000 1.061 16 H CA 0.418 56.407 56.048 -0.098 0.000 1.368 16 H CB 0.074 29.775 29.762 -0.103 0.000 1.412 16 H HN 0.310 nan 8.280 nan 0.000 0.523 17 R N 0.375 120.769 120.500 -0.177 0.000 2.200 17 R HA -0.114 4.226 4.340 0.000 0.000 0.234 17 R C 1.796 177.994 176.300 -0.170 0.000 1.127 17 R CA 0.700 56.574 56.100 -0.377 0.000 0.989 17 R CB -0.047 30.132 30.300 -0.201 0.000 0.869 17 R HN 0.424 nan 8.270 nan 0.000 0.459 18 Q N -0.579 119.197 119.800 -0.040 0.000 2.515 18 Q HA 0.049 4.389 4.340 0.000 0.000 0.214 18 Q C 0.844 176.849 176.000 0.009 0.000 0.971 18 Q CA 0.627 56.442 55.803 0.019 0.000 0.952 18 Q CB 0.902 29.653 28.738 0.021 0.000 0.999 18 Q HN 0.390 nan 8.270 nan 0.000 0.524 19 A N -1.097 121.696 122.820 -0.044 0.000 1.757 19 A HA 0.114 4.434 4.320 0.000 0.000 0.205 19 A C 1.521 179.038 177.584 -0.112 0.000 1.791 19 A CA -0.051 51.970 52.037 -0.026 0.000 1.282 19 A CB -0.270 18.755 19.000 0.042 0.000 1.297 19 A HN 0.278 nan 8.150 nan 0.000 0.422 20 M N -0.670 118.720 119.600 -0.349 0.000 2.706 20 M HA 0.120 4.600 4.480 0.000 0.000 0.251 20 M C 0.504 176.565 176.300 -0.398 0.000 1.070 20 M CA 1.585 56.570 55.300 -0.525 0.000 1.073 20 M CB -0.334 31.690 32.600 -0.959 0.000 1.449 20 M HN 0.534 nan 8.290 nan 0.000 0.531 21 F N -3.056 116.838 119.950 -0.094 0.000 2.815 21 F HA 0.173 4.700 4.527 0.000 0.000 0.328 21 F C 2.076 177.847 175.800 -0.049 0.000 0.982 21 F CA -0.573 57.386 58.000 -0.069 0.000 1.154 21 F CB 0.028 38.990 39.000 -0.063 0.000 0.980 21 F HN -0.047 nan 8.300 nan 0.000 0.603 22 R N 1.595 122.172 120.500 0.129 0.000 2.092 22 R HA -0.113 4.227 4.340 0.000 0.000 0.226 22 R C 1.810 178.137 176.300 0.046 0.000 1.140 22 R CA 2.323 58.464 56.100 0.067 0.000 0.910 22 R CB -0.593 29.729 30.300 0.036 0.000 0.822 22 R HN 0.073 nan 8.270 nan 0.000 0.433 23 N N 0.482 119.200 118.700 0.030 0.000 2.192 23 N HA -0.251 4.489 4.740 0.000 0.000 0.188 23 N C 1.781 177.303 175.510 0.021 0.000 1.013 23 N CA 1.855 54.919 53.050 0.022 0.000 0.863 23 N CB -0.341 38.154 38.487 0.014 0.000 0.990 23 N HN 0.353 nan 8.380 nan 0.000 0.430 24 M N 1.545 121.166 119.600 0.035 0.000 2.080 24 M HA -0.124 4.356 4.480 0.000 0.000 0.260 24 M C 2.071 178.388 176.300 0.027 0.000 1.068 24 M CA 1.644 56.968 55.300 0.040 0.000 1.109 24 M CB -0.328 32.342 32.600 0.116 0.000 1.342 24 M HN 0.154 nan 8.290 nan 0.000 0.405 25 A N -0.001 122.841 122.820 0.037 0.000 1.834 25 A HA 0.013 4.333 4.320 0.000 0.000 0.216 25 A C 2.459 180.051 177.584 0.012 0.000 1.203 25 A CA 2.065 54.111 52.037 0.014 0.000 0.621 25 A CB -2.011 16.995 19.000 0.009 0.000 0.841 25 A HN 0.657 nan 8.150 nan 0.000 0.446 26 G N -0.748 108.063 108.800 0.018 0.000 2.606 26 G HA2 -0.373 3.587 3.960 0.000 0.000 0.221 26 G HA3 -0.373 3.587 3.960 0.000 0.000 0.221 26 G C 1.964 176.892 174.900 0.047 0.000 1.152 26 G CA 2.071 47.188 45.100 0.028 0.000 0.765 26 G HN 0.642 nan 8.290 nan 0.000 0.595 27 S N -0.231 115.489 115.700 0.032 0.000 2.359 27 S HA -0.128 4.342 4.470 0.000 0.000 0.223 27 S C 2.254 176.882 174.600 0.047 0.000 1.039 27 S CA 1.480 59.690 58.200 0.017 0.000 1.042 27 S CB -0.367 62.786 63.200 -0.079 0.000 0.915 27 S HN 0.267 nan 8.310 nan 0.000 0.439 28 L N 1.962 123.195 121.223 0.018 0.000 2.012 28 L HA -0.067 4.273 4.340 0.000 0.000 0.210 28 L C 2.348 179.263 176.870 0.074 0.000 1.073 28 L CA 1.993 56.855 54.840 0.037 0.000 0.748 28 L CB -1.356 40.711 42.059 0.013 0.000 0.891 28 L HN 0.296 nan 8.230 nan 0.000 0.431 29 V N 0.291 120.236 119.914 0.051 0.000 2.546 29 V HA -0.288 3.832 4.120 0.000 0.000 0.254 29 V C 2.673 178.812 176.094 0.075 0.000 1.076 29 V CA 1.686 64.011 62.300 0.043 0.000 1.087 29 V CB -0.722 31.105 31.823 0.007 0.000 0.674 29 V HN 0.469 nan 8.190 nan 0.000 0.470 30 R N -0.599 119.979 120.500 0.130 0.000 2.040 30 R HA 0.015 4.355 4.340 0.000 0.000 0.219 30 R C 2.319 178.703 176.300 0.140 0.000 1.216 30 R CA 1.235 57.421 56.100 0.144 0.000 0.952 30 R CB -0.514 29.932 30.300 0.242 0.000 0.833 30 R HN 0.493 nan 8.270 nan 0.000 0.456 31 H N 0.886 119.973 119.070 0.029 0.000 2.518 31 H HA -0.011 4.545 4.556 0.000 0.000 0.289 31 H C 0.355 175.711 175.328 0.046 0.000 1.051 31 H CA 1.084 57.154 56.048 0.036 0.000 1.280 31 H CB -0.189 29.596 29.762 0.038 0.000 1.380 31 H HN 0.410 nan 8.280 nan 0.000 0.566 32 E N -2.005 118.301 120.200 0.177 0.000 3.912 32 E HA -0.250 4.100 4.350 0.000 0.000 0.335 32 E C -0.220 176.457 176.600 0.129 0.000 0.654 32 E CA 1.071 57.551 56.400 0.133 0.000 1.177 32 E CB -1.242 28.528 29.700 0.116 0.000 1.650 32 E HN 0.432 nan 8.360 nan 0.000 0.430 33 I N -0.352 120.304 120.570 0.144 0.000 2.692 33 I HA 0.511 4.681 4.170 0.000 0.000 0.293 33 I C -1.433 174.749 176.117 0.109 0.000 1.200 33 I CA -0.759 60.622 61.300 0.135 0.000 1.036 33 I CB 1.474 39.567 38.000 0.156 0.000 1.258 33 I HN 0.047 nan 8.210 nan 0.000 0.421 34 I N 5.268 125.878 120.570 0.067 0.000 3.095 34 I HA 0.523 4.693 4.170 0.000 0.000 0.310 34 I C -1.208 174.834 176.117 -0.126 0.000 1.196 34 I CA -1.018 60.265 61.300 -0.028 0.000 0.985 34 I CB 2.471 40.429 38.000 -0.069 0.000 1.250 34 I HN 0.505 nan 8.210 nan 0.000 0.446 35 K N 1.271 121.514 120.400 -0.261 0.000 2.646 35 K HA 0.532 4.852 4.320 0.000 0.000 0.210 35 K C -0.540 175.883 176.600 -0.295 0.000 1.020 35 K CA -0.505 55.468 56.287 -0.522 0.000 1.040 35 K CB 1.631 33.574 32.500 -0.928 0.000 1.253 35 K HN 0.542 nan 8.250 nan 0.000 0.532 36 T N 0.093 114.525 114.554 -0.203 0.000 2.769 36 T HA 0.417 4.767 4.350 0.000 0.000 0.258 36 T C -0.396 174.246 174.700 -0.097 0.000 1.008 36 T CA -0.468 61.562 62.100 -0.118 0.000 1.021 36 T CB 0.720 69.549 68.868 -0.064 0.000 1.788 36 T HN 0.470 nan 8.240 nan 0.000 0.577 37 T N 2.561 117.086 114.554 -0.049 0.000 2.882 37 T HA 0.294 4.644 4.350 0.000 0.000 0.287 37 T C 1.338 176.023 174.700 -0.025 0.000 0.992 37 T CA -0.413 61.668 62.100 -0.032 0.000 1.076 37 T CB 1.253 70.116 68.868 -0.008 0.000 0.961 37 T HN 0.533 nan 8.240 nan 0.000 0.490 38 L N 4.867 126.073 121.223 -0.029 0.000 1.991 38 L HA -0.071 4.269 4.340 0.000 0.000 0.221 38 L C -0.979 175.882 176.870 -0.015 0.000 1.079 38 L CA 2.356 57.180 54.840 -0.027 0.000 0.778 38 L CB -1.489 40.553 42.059 -0.029 0.000 0.893 38 L HN 0.476 nan 8.230 nan 0.000 0.437 39 P HA -0.185 nan 4.420 nan 0.000 0.215 39 P C 1.494 178.815 177.300 0.036 0.000 1.157 39 P CA 1.761 64.870 63.100 0.016 0.000 0.868 39 P CB -0.065 31.653 31.700 0.031 0.000 0.788 40 K N -0.557 119.885 120.400 0.069 0.000 2.001 40 K HA -0.177 4.143 4.320 0.000 0.000 0.214 40 K C 2.135 178.755 176.600 0.034 0.000 1.050 40 K CA 1.852 58.230 56.287 0.151 0.000 0.934 40 K CB -0.807 31.768 32.500 0.125 0.000 0.718 40 K HN -0.012 nan 8.250 nan 0.000 0.443 41 A N 1.501 124.316 122.820 -0.009 0.000 1.877 41 A HA -0.215 4.105 4.320 0.000 0.000 0.216 41 A C 1.860 179.394 177.584 -0.082 0.000 1.186 41 A CA 1.763 53.772 52.037 -0.047 0.000 0.620 41 A CB -0.429 18.548 19.000 -0.038 0.000 0.822 41 A HN 0.256 nan 8.150 nan 0.000 0.443 42 K N -0.723 119.637 120.400 -0.067 0.000 2.286 42 K HA -0.160 4.160 4.320 0.000 0.000 0.203 42 K C 1.831 178.354 176.600 -0.129 0.000 1.045 42 K CA 1.366 57.606 56.287 -0.079 0.000 0.935 42 K CB -0.024 32.444 32.500 -0.053 0.000 0.737 42 K HN 0.460 nan 8.250 nan 0.000 0.460 43 E N 0.553 120.640 120.200 -0.189 0.000 2.045 43 E HA -0.078 4.272 4.350 0.000 0.000 0.190 43 E C 1.949 178.251 176.600 -0.497 0.000 0.968 43 E CA 0.334 56.514 56.400 -0.366 0.000 0.813 43 E CB -0.349 29.048 29.700 -0.506 0.000 0.780 43 E HN 0.107 nan 8.360 nan 0.000 0.455 44 L N 2.138 123.061 121.223 -0.500 0.000 2.151 44 L HA -0.231 4.109 4.340 0.000 0.000 0.215 44 L C 2.310 179.045 176.870 -0.225 0.000 1.084 44 L CA 1.810 56.433 54.840 -0.362 0.000 0.764 44 L CB -0.426 41.543 42.059 -0.150 0.000 0.891 44 L HN 0.019 nan 8.230 nan 0.000 0.435 45 R N 0.383 120.774 120.500 -0.181 0.000 2.133 45 R HA -0.186 4.154 4.340 0.000 0.000 0.245 45 R C 1.221 177.447 176.300 -0.124 0.000 1.137 45 R CA 2.060 58.085 56.100 -0.125 0.000 0.947 45 R CB -0.307 29.926 30.300 -0.111 0.000 0.865 45 R HN 0.568 nan 8.270 nan 0.000 0.437 46 R N 0.384 120.790 120.500 -0.156 0.000 4.609 46 R HA 0.096 4.436 4.340 0.000 0.000 0.235 46 R C 0.095 176.315 176.300 -0.134 0.000 1.836 46 R CA -0.043 55.981 56.100 -0.127 0.000 1.564 46 R CB 0.630 30.858 30.300 -0.121 0.000 1.382 46 R HN 0.120 nan 8.270 nan 0.000 0.776 47 V N -0.745 119.098 119.914 -0.118 0.000 3.837 47 V HA -0.092 4.028 4.120 0.000 0.000 0.182 47 V C 2.010 178.070 176.094 -0.057 0.000 1.356 47 V CA 0.613 62.855 62.300 -0.096 0.000 1.260 47 V CB 0.062 31.806 31.823 -0.133 0.000 1.287 47 V HN 0.252 nan 8.190 nan 0.000 0.572 48 V N -0.552 119.327 119.914 -0.058 0.000 2.323 48 V HA -0.105 4.015 4.120 0.000 0.000 0.244 48 V C 2.108 178.181 176.094 -0.034 0.000 1.041 48 V CA 2.202 64.471 62.300 -0.052 0.000 1.025 48 V CB -1.035 30.757 31.823 -0.053 0.000 0.656 48 V HN 0.615 nan 8.190 nan 0.000 0.451 49 E N 1.281 121.493 120.200 0.020 0.000 2.086 49 E HA -0.198 4.152 4.350 0.000 0.000 0.200 49 E C 0.240 176.945 176.600 0.174 0.000 1.012 49 E CA 2.106 58.621 56.400 0.192 0.000 0.812 49 E CB -1.580 28.165 29.700 0.076 0.000 0.743 49 E HN 0.541 nan 8.360 nan 0.000 0.453 50 P HA -0.153 nan 4.420 nan 0.000 0.214 50 P C 1.375 178.696 177.300 0.035 0.000 1.163 50 P CA 0.972 64.101 63.100 0.048 0.000 0.883 50 P CB 0.004 31.708 31.700 0.007 0.000 0.788 51 L N -1.035 120.181 121.223 -0.011 0.000 2.043 51 L HA -0.185 4.155 4.340 0.000 0.000 0.212 51 L C 2.422 179.239 176.870 -0.088 0.000 1.075 51 L CA 1.723 56.534 54.840 -0.049 0.000 0.752 51 L CB -1.786 40.223 42.059 -0.083 0.000 0.891 51 L HN 0.002 nan 8.230 nan 0.000 0.432 52 I N -1.003 119.477 120.570 -0.151 0.000 2.286 52 I HA -0.279 3.891 4.170 0.000 0.000 0.248 52 I C 2.188 178.184 176.117 -0.203 0.000 1.115 52 I CA 1.359 62.458 61.300 -0.335 0.000 1.392 52 I CB -0.634 36.850 38.000 -0.859 0.000 1.065 52 I HN 0.256 nan 8.210 nan 0.000 0.418 53 T N 1.298 115.872 114.554 0.033 0.000 2.849 53 T HA -0.169 4.181 4.350 0.000 0.000 0.270 53 T C 1.758 176.526 174.700 0.114 0.000 1.066 53 T CA 1.204 63.408 62.100 0.173 0.000 1.130 53 T CB -0.223 68.761 68.868 0.195 0.000 0.864 53 T HN 0.228 nan 8.240 nan 0.000 0.481 54 L N 0.863 122.143 121.223 0.095 0.000 2.307 54 L HA 0.445 4.785 4.340 0.000 0.000 0.211 54 L C 2.417 179.471 176.870 0.308 0.000 1.099 54 L CA 0.953 55.891 54.840 0.163 0.000 0.816 54 L CB -0.700 41.447 42.059 0.147 0.000 0.952 54 L HN 0.143 nan 8.230 nan 0.000 0.455 55 A N -0.438 122.496 122.820 0.190 0.000 2.015 55 A HA -0.134 4.186 4.320 0.000 0.000 0.219 55 A C 2.138 179.915 177.584 0.323 0.000 1.163 55 A CA 1.123 53.339 52.037 0.297 0.000 0.646 55 A CB -0.467 18.527 19.000 -0.010 0.000 0.806 55 A HN 0.354 nan 8.150 nan 0.000 0.448 56 K N 0.226 120.731 120.400 0.176 0.000 2.089 56 K HA -0.122 4.198 4.320 0.000 0.000 0.210 56 K C 0.687 177.352 176.600 0.108 0.000 1.048 56 K CA 1.641 58.008 56.287 0.134 0.000 0.926 56 K CB -0.798 31.773 32.500 0.118 0.000 0.714 56 K HN 0.576 nan 8.250 nan 0.000 0.448 57 T N -0.382 114.228 114.554 0.094 0.000 2.922 57 T HA 0.225 4.575 4.350 0.000 0.000 0.281 57 T C 0.505 175.076 174.700 -0.214 0.000 1.005 57 T CA -0.835 61.253 62.100 -0.021 0.000 0.982 57 T CB 1.707 70.559 68.868 -0.027 0.000 1.158 57 T HN 0.022 nan 8.240 nan 0.000 0.566 58 D N -0.282 119.933 120.400 -0.309 0.000 3.305 58 D HA 0.422 5.062 4.640 0.000 0.000 0.221 58 D C -0.389 175.615 176.300 -0.494 0.000 1.187 58 D CA 0.858 54.524 54.000 -0.557 0.000 1.276 58 D CB 0.313 40.935 40.800 -0.296 0.000 0.924 58 D HN 0.741 nan 8.370 nan 0.000 0.189 59 S N -1.469 114.061 115.700 -0.283 0.000 3.089 59 S HA -0.142 4.328 4.470 0.000 0.000 0.857 59 S C 0.648 175.154 174.600 -0.157 0.000 1.012 59 S CA 0.232 58.326 58.200 -0.176 0.000 1.286 59 S CB -0.900 62.224 63.200 -0.127 0.000 0.913 59 S HN 0.294 nan 8.310 nan 0.000 0.247 60 V N 5.254 125.119 119.914 -0.081 0.000 3.383 60 V HA -0.004 4.116 4.120 0.000 0.000 0.272 60 V C 2.328 178.421 176.094 -0.001 0.000 1.181 60 V CA 2.184 64.463 62.300 -0.035 0.000 1.171 60 V CB -1.621 30.192 31.823 -0.016 0.000 0.800 60 V HN 0.996 nan 8.190 nan 0.000 0.515 61 A N 1.104 123.915 122.820 -0.015 0.000 1.864 61 A HA -0.080 4.240 4.320 0.000 0.000 0.213 61 A C 1.966 179.580 177.584 0.050 0.000 1.266 61 A CA 1.258 53.306 52.037 0.018 0.000 0.612 61 A CB -0.645 18.359 19.000 0.006 0.000 0.940 61 A HN 0.555 nan 8.150 nan 0.000 0.463 62 N N -0.693 118.020 118.700 0.022 0.000 2.430 62 N HA -0.184 4.556 4.740 0.000 0.000 0.186 62 N C 1.810 177.489 175.510 0.281 0.000 1.032 62 N CA 0.863 53.984 53.050 0.119 0.000 0.893 62 N CB -0.057 38.450 38.487 0.032 0.000 0.957 62 N HN 0.302 nan 8.380 nan 0.000 0.442 63 R N 1.674 122.257 120.500 0.138 0.000 2.065 63 R HA 0.104 4.444 4.340 0.000 0.000 0.224 63 R C 2.028 178.501 176.300 0.288 0.000 1.161 63 R CA 1.346 57.614 56.100 0.280 0.000 0.923 63 R CB -0.250 30.106 30.300 0.093 0.000 0.822 63 R HN 0.067 nan 8.270 nan 0.000 0.437 64 R N 0.205 120.824 120.500 0.199 0.000 2.117 64 R HA -0.173 4.167 4.340 0.000 0.000 0.243 64 R C 2.189 178.622 176.300 0.223 0.000 1.143 64 R CA 1.579 57.821 56.100 0.236 0.000 0.968 64 R CB -0.725 29.673 30.300 0.163 0.000 0.863 64 R HN 0.189 nan 8.270 nan 0.000 0.444 65 L N 0.737 122.062 121.223 0.170 0.000 2.017 65 L HA -0.077 4.263 4.340 0.000 0.000 0.208 65 L C 2.298 179.250 176.870 0.136 0.000 1.073 65 L CA 2.035 56.949 54.840 0.124 0.000 0.745 65 L CB -0.754 41.374 42.059 0.115 0.000 0.894 65 L HN 0.109 nan 8.230 nan 0.000 0.432 66 A N -0.642 122.308 122.820 0.216 0.000 1.917 66 A HA -0.295 4.025 4.320 0.000 0.000 0.219 66 A C 2.283 179.958 177.584 0.152 0.000 1.182 66 A CA 2.104 54.227 52.037 0.144 0.000 0.633 66 A CB -1.299 17.782 19.000 0.135 0.000 0.819 66 A HN 0.607 nan 8.150 nan 0.000 0.448 67 F N 1.033 121.017 119.950 0.056 0.000 2.186 67 F HA 0.049 4.576 4.527 0.000 0.000 0.299 67 F C 2.373 178.189 175.800 0.027 0.000 1.090 67 F CA 0.579 58.600 58.000 0.035 0.000 1.307 67 F CB -0.933 38.096 39.000 0.047 0.000 1.019 67 F HN 0.302 nan 8.300 nan 0.000 0.489 68 A N 2.468 125.194 122.820 -0.158 0.000 1.862 68 A HA -0.189 4.131 4.320 0.000 0.000 0.214 68 A C 1.434 178.888 177.584 -0.217 0.000 1.228 68 A CA 1.790 53.669 52.037 -0.263 0.000 0.665 68 A CB -1.139 17.807 19.000 -0.090 0.000 0.845 68 A HN 0.437 nan 8.150 nan 0.000 0.459 69 R N -0.258 120.188 120.500 -0.091 0.000 2.801 69 R HA 0.251 4.591 4.340 0.000 0.000 0.273 69 R C 0.514 176.784 176.300 -0.051 0.000 1.080 69 R CA 0.714 56.777 56.100 -0.061 0.000 1.197 69 R CB -1.463 28.822 30.300 -0.025 0.000 1.109 69 R HN 1.205 nan 8.270 nan 0.000 0.535 70 T N -2.446 112.091 114.554 -0.028 0.000 3.626 70 T HA -0.221 4.129 4.350 0.000 0.000 0.393 70 T C 0.116 174.827 174.700 0.018 0.000 0.765 70 T CA 0.939 63.038 62.100 -0.003 0.000 2.006 70 T CB -1.205 67.660 68.868 -0.004 0.000 1.739 70 T HN 0.778 nan 8.240 nan 0.000 0.720 71 R N 1.255 121.738 120.500 -0.029 0.000 2.770 71 R HA 0.375 4.715 4.340 0.000 0.000 0.361 71 R C -0.112 176.285 176.300 0.162 0.000 0.860 71 R CA 1.102 57.187 56.100 -0.026 0.000 1.071 71 R CB -0.502 29.746 30.300 -0.087 0.000 0.907 71 R HN 0.728 nan 8.270 nan 0.000 0.403 72 D N 2.482 123.090 120.400 0.346 0.000 2.087 72 D HA -0.013 4.628 4.640 0.000 0.000 0.161 72 D C -1.001 175.415 176.300 0.194 0.000 1.196 72 D CA -0.439 53.705 54.000 0.240 0.000 0.916 72 D CB 0.128 41.000 40.800 0.120 0.000 2.216 72 D HN 0.376 nan 8.370 nan 0.000 0.512 73 N N 2.264 120.997 118.700 0.054 0.000 2.523 73 N HA 0.084 4.824 4.740 0.000 0.000 0.208 73 N C 0.765 176.253 175.510 -0.036 0.000 1.313 73 N CA 0.470 53.455 53.050 -0.110 0.000 0.853 73 N CB 0.335 38.637 38.487 -0.308 0.000 1.090 73 N HN 0.597 nan 8.380 nan 0.000 0.463 74 E N -0.702 119.505 120.200 0.012 0.000 2.476 74 E HA 0.107 4.457 4.350 0.000 0.000 0.193 74 E C 1.671 178.276 176.600 0.007 0.000 0.966 74 E CA 0.103 56.508 56.400 0.008 0.000 1.114 74 E CB -0.103 29.608 29.700 0.017 0.000 1.151 74 E HN 0.310 nan 8.360 nan 0.000 0.487 75 I N 0.955 121.533 120.570 0.014 0.000 2.454 75 I HA -0.139 4.031 4.170 0.000 0.000 0.254 75 I C 2.165 178.252 176.117 -0.050 0.000 1.156 75 I CA 1.249 62.545 61.300 -0.007 0.000 1.433 75 I CB -0.841 37.159 38.000 0.001 0.000 1.082 75 I HN 0.134 nan 8.210 nan 0.000 0.432 76 V N 0.194 120.083 119.914 -0.042 0.000 2.688 76 V HA -0.157 3.963 4.120 0.000 0.000 0.256 76 V C 2.712 178.759 176.094 -0.077 0.000 1.084 76 V CA 1.575 63.811 62.300 -0.108 0.000 1.103 76 V CB -1.470 30.360 31.823 0.011 0.000 0.688 76 V HN 0.476 nan 8.190 nan 0.000 0.480 77 A N 0.602 123.415 122.820 -0.012 0.000 1.874 77 A HA -0.030 4.290 4.320 0.000 0.000 0.214 77 A C 2.218 179.808 177.584 0.011 0.000 1.189 77 A CA 1.607 53.660 52.037 0.027 0.000 0.615 77 A CB -0.591 18.421 19.000 0.020 0.000 0.830 77 A HN 0.502 nan 8.150 nan 0.000 0.443 78 K N 0.034 120.426 120.400 -0.014 0.000 2.044 78 K HA -0.067 4.253 4.320 0.000 0.000 0.210 78 K C 0.626 177.214 176.600 -0.021 0.000 1.049 78 K CA 1.082 57.364 56.287 -0.009 0.000 0.927 78 K CB -0.787 31.707 32.500 -0.009 0.000 0.713 78 K HN 0.465 nan 8.250 nan 0.000 0.443 79 L N -0.042 121.119 121.223 -0.103 0.000 2.466 79 L HA 0.049 4.389 4.340 0.000 0.000 0.257 79 L C 0.657 177.481 176.870 -0.076 0.000 1.189 79 L CA -0.020 54.706 54.840 -0.190 0.000 0.813 79 L CB 0.103 41.886 42.059 -0.460 0.000 1.118 79 L HN 0.263 nan 8.230 nan 0.000 0.471 80 F N -1.246 118.712 119.950 0.014 0.000 2.563 80 F HA -0.400 4.127 4.527 0.000 0.000 0.667 80 F C 1.624 177.429 175.800 0.008 0.000 0.490 80 F CA 1.776 59.783 58.000 0.011 0.000 0.776 80 F CB -1.440 37.568 39.000 0.012 0.000 1.646 80 F HN 0.583 nan 8.300 nan 0.000 0.262 81 N N -0.263 118.556 118.700 0.199 0.000 2.319 81 N HA 0.061 4.801 4.740 0.000 0.000 0.189 81 N C 1.627 177.173 175.510 0.060 0.000 1.042 81 N CA 1.631 54.744 53.050 0.104 0.000 0.879 81 N CB -0.246 38.287 38.487 0.077 0.000 1.052 81 N HN 0.570 nan 8.380 nan 0.000 0.446 82 E N -0.192 120.033 120.200 0.043 0.000 2.062 82 E HA 0.174 4.524 4.350 0.000 0.000 0.196 82 E C 1.285 177.896 176.600 0.018 0.000 0.949 82 E CA -0.094 56.313 56.400 0.013 0.000 0.889 82 E CB -0.123 29.580 29.700 0.004 0.000 0.928 82 E HN -0.076 nan 8.360 nan 0.000 0.476 83 L N 1.462 122.717 121.223 0.053 0.000 2.556 83 L HA -0.121 4.219 4.340 0.000 0.000 0.230 83 L C 1.810 178.794 176.870 0.190 0.000 1.163 83 L CA 1.522 56.462 54.840 0.166 0.000 0.819 83 L CB -1.000 41.145 42.059 0.143 0.000 0.939 83 L HN 0.255 nan 8.230 nan 0.000 0.452 84 G N -0.486 108.380 108.800 0.110 0.000 2.551 84 G HA2 -0.107 3.853 3.960 0.000 0.000 0.214 84 G HA3 -0.107 3.853 3.960 0.000 0.000 0.214 84 G C -0.653 174.317 174.900 0.116 0.000 1.250 84 G CA 0.463 45.648 45.100 0.141 0.000 0.825 84 G HN 0.286 nan 8.290 nan 0.000 0.549 85 P HA -0.014 nan 4.420 nan 0.000 0.219 85 P C 1.964 179.235 177.300 -0.048 0.000 1.150 85 P CA 0.623 63.736 63.100 0.022 0.000 0.814 85 P CB 0.043 31.748 31.700 0.008 0.000 0.787 86 R N -0.939 119.476 120.500 -0.141 0.000 2.140 86 R HA -0.144 4.196 4.340 0.000 0.000 0.250 86 R C 1.097 177.045 176.300 -0.587 0.000 1.150 86 R CA 1.469 57.313 56.100 -0.427 0.000 0.966 86 R CB -1.201 28.704 30.300 -0.658 0.000 0.869 86 R HN 0.342 nan 8.270 nan 0.000 0.445 87 F N -0.924 119.013 119.950 -0.022 0.000 2.708 87 F HA 0.360 4.887 4.527 0.000 0.000 0.300 87 F C 1.626 177.458 175.800 0.053 0.000 1.118 87 F CA -0.135 57.879 58.000 0.025 0.000 1.307 87 F CB -0.020 38.938 39.000 -0.070 0.000 0.986 87 F HN -0.094 nan 8.300 nan 0.000 0.522 88 A N 0.241 123.136 122.820 0.126 0.000 2.032 88 A HA -0.222 4.098 4.320 0.000 0.000 0.221 88 A C 2.191 179.843 177.584 0.114 0.000 1.165 88 A CA 2.365 54.465 52.037 0.106 0.000 0.645 88 A CB -0.659 18.373 19.000 0.054 0.000 0.807 88 A HN 0.405 nan 8.150 nan 0.000 0.453 89 S N -2.311 113.460 115.700 0.119 0.000 2.540 89 S HA 0.328 4.798 4.470 0.000 0.000 0.222 89 S C 0.722 175.411 174.600 0.148 0.000 1.008 89 S CA -0.356 57.908 58.200 0.106 0.000 0.939 89 S CB -0.026 63.214 63.200 0.066 0.000 0.865 89 S HN 0.363 nan 8.310 nan 0.000 0.499 90 R N 2.037 122.685 120.500 0.247 0.000 2.697 90 R HA 0.425 4.765 4.340 0.000 0.000 0.265 90 R C 1.136 177.560 176.300 0.206 0.000 1.009 90 R CA 0.759 57.046 56.100 0.311 0.000 1.099 90 R CB 0.100 30.794 30.300 0.656 0.000 0.965 90 R HN 0.320 nan 8.270 nan 0.000 0.428 91 A N 1.870 124.741 122.820 0.084 0.000 2.147 91 A HA 0.284 4.604 4.320 0.000 0.000 0.211 91 A C 1.216 178.729 177.584 -0.117 0.000 1.160 91 A CA 1.271 53.311 52.037 0.004 0.000 0.781 91 A CB 0.103 19.097 19.000 -0.009 0.000 0.842 91 A HN 0.852 nan 8.150 nan 0.000 0.475 92 G N -1.507 107.099 108.800 -0.324 0.000 4.259 92 G HA2 0.197 4.157 3.960 0.000 0.000 0.131 92 G HA3 0.197 4.157 3.960 0.000 0.000 0.131 92 G C 0.810 175.104 174.900 -1.009 0.000 2.033 92 G CA 0.178 44.863 45.100 -0.693 0.000 0.934 92 G HN 1.074 nan 8.290 nan 0.000 0.285 93 G N 0.995 109.513 108.800 -0.471 0.000 2.577 93 G HA2 0.287 4.247 3.960 0.000 0.000 0.290 93 G HA3 0.287 4.247 3.960 0.000 0.000 0.290 93 G C 0.513 175.263 174.900 -0.250 0.000 0.703 93 G CA 0.288 45.197 45.100 -0.318 0.000 2.032 93 G HN 0.412 nan 8.290 nan 0.000 0.508 94 Y N 0.971 121.174 120.300 -0.162 0.000 2.529 94 Y HA 0.230 4.780 4.550 0.000 0.000 0.290 94 Y C 1.657 177.464 175.900 -0.155 0.000 1.177 94 Y CA 0.241 58.154 58.100 -0.312 0.000 1.305 94 Y CB 0.098 38.122 38.460 -0.726 0.000 1.047 94 Y HN 0.444 nan 8.280 nan 0.000 0.522 95 T N -0.468 114.099 114.554 0.021 0.000 2.889 95 T HA 0.693 5.043 4.350 0.000 0.000 0.315 95 T C -1.148 173.563 174.700 0.018 0.000 1.291 95 T CA -0.916 61.206 62.100 0.037 0.000 1.028 95 T CB 1.166 70.046 68.868 0.019 0.000 1.235 95 T HN -0.093 nan 8.240 nan 0.000 0.491 96 R N 1.807 122.328 120.500 0.036 0.000 2.828 96 R HA 0.644 4.984 4.340 0.000 0.000 0.264 96 R C 1.031 177.349 176.300 0.030 0.000 1.022 96 R CA -0.657 55.459 56.100 0.026 0.000 1.021 96 R CB 0.618 30.939 30.300 0.035 0.000 1.163 96 R HN 0.653 nan 8.270 nan 0.000 0.494 97 I N -1.369 119.215 120.570 0.022 0.000 2.927 97 I HA 0.235 4.405 4.170 0.000 0.000 0.268 97 I C -0.277 175.878 176.117 0.063 0.000 1.153 97 I CA 0.024 61.340 61.300 0.027 0.000 1.459 97 I CB -0.157 37.844 38.000 0.001 0.000 1.149 97 I HN 0.149 nan 8.210 nan 0.000 0.443 98 L N 3.206 124.462 121.223 0.056 0.000 3.339 98 L HA -0.208 4.132 4.340 0.000 0.000 0.610 98 L C 0.214 177.147 176.870 0.105 0.000 1.015 98 L CA 0.974 55.860 54.840 0.077 0.000 1.223 98 L CB -1.914 40.209 42.059 0.107 0.000 1.327 98 L HN 0.645 nan 8.230 nan 0.000 0.716 99 K N 2.010 122.436 120.400 0.042 0.000 2.140 99 K HA 0.627 4.947 4.320 0.000 0.000 0.237 99 K C 1.036 177.648 176.600 0.021 0.000 1.045 99 K CA -0.098 56.196 56.287 0.012 0.000 0.896 99 K CB 0.915 33.393 32.500 -0.037 0.000 1.122 99 K HN 0.750 nan 8.250 nan 0.000 0.503 100 C N -3.632 115.641 119.300 -0.046 0.000 5.362 100 C HA 0.275 4.735 4.460 0.000 0.000 0.423 100 C C 1.008 175.851 174.990 -0.245 0.000 0.913 100 C CA -0.281 58.694 59.018 -0.071 0.000 2.429 100 C CB -1.128 26.661 27.740 0.081 0.000 2.750 100 C HN 1.148 nan 8.230 nan 0.000 0.380 101 G N 1.298 109.965 108.800 -0.222 0.000 2.977 101 G HA2 0.229 4.189 3.960 0.000 0.000 0.308 101 G HA3 0.229 4.189 3.960 0.000 0.000 0.308 101 G C -0.513 174.245 174.900 -0.235 0.000 1.491 101 G CA 0.560 45.471 45.100 -0.315 0.000 0.971 101 G HN 1.791 nan 8.290 nan 0.000 0.557 102 F N -2.465 117.491 119.950 0.009 0.000 2.152 102 F HA -0.064 4.463 4.527 0.000 0.000 0.503 102 F C 0.483 176.286 175.800 0.006 0.000 1.268 102 F CA 0.555 58.560 58.000 0.009 0.000 1.619 102 F CB -1.080 37.929 39.000 0.015 0.000 2.580 102 F HN 0.965 nan 8.300 nan 0.000 0.727 103 R N 1.798 122.411 120.500 0.187 0.000 2.732 103 R HA 0.864 5.204 4.340 0.000 0.000 0.278 103 R C 1.020 177.360 176.300 0.066 0.000 0.976 103 R CA 0.102 56.260 56.100 0.096 0.000 0.963 103 R CB 1.673 32.008 30.300 0.058 0.000 1.150 103 R HN 0.629 nan 8.270 nan 0.000 0.478 104 A N 2.850 125.697 122.820 0.045 0.000 1.829 104 A HA -0.095 4.225 4.320 0.000 0.000 0.216 104 A C 1.868 179.460 177.584 0.014 0.000 1.207 104 A CA 1.876 53.928 52.037 0.025 0.000 0.622 104 A CB -1.709 17.305 19.000 0.022 0.000 0.846 104 A HN 0.915 nan 8.150 nan 0.000 0.447 105 G N 0.452 109.260 108.800 0.013 0.000 2.639 105 G HA2 -0.124 3.836 3.960 0.000 0.000 0.216 105 G HA3 -0.124 3.836 3.960 0.000 0.000 0.216 105 G C 0.399 175.304 174.900 0.007 0.000 1.267 105 G CA 1.253 46.357 45.100 0.008 0.000 0.801 105 G HN 0.827 nan 8.290 nan 0.000 0.592 106 D N -0.864 119.544 120.400 0.014 0.000 2.233 106 D HA 0.185 4.825 4.640 0.000 0.000 0.240 106 D C -0.035 176.284 176.300 0.031 0.000 1.074 106 D CA -0.864 53.146 54.000 0.017 0.000 0.838 106 D CB 0.674 41.483 40.800 0.016 0.000 1.124 106 D HN 0.107 nan 8.370 nan 0.000 0.475 107 N N 2.316 121.032 118.700 0.026 0.000 2.543 107 N HA 0.117 4.857 4.740 0.000 0.000 0.289 107 N C -1.163 174.404 175.510 0.096 0.000 1.223 107 N CA -0.029 53.050 53.050 0.049 0.000 1.080 107 N CB -0.103 38.384 38.487 0.000 0.000 1.450 107 N HN 0.576 nan 8.380 nan 0.000 0.501 108 A N 4.117 127.005 122.820 0.115 0.000 2.423 108 A HA 0.682 5.002 4.320 0.000 0.000 0.304 108 A C -2.685 174.964 177.584 0.109 0.000 1.104 108 A CA -1.466 50.630 52.037 0.098 0.000 0.757 108 A CB 1.818 20.848 19.000 0.050 0.000 1.313 108 A HN 0.410 nan 8.150 nan 0.000 0.423 109 P HA 0.439 nan 4.420 nan 0.000 0.278 109 P C -1.006 176.274 177.300 -0.033 0.000 1.238 109 P CA -0.006 63.085 63.100 -0.015 0.000 0.794 109 P CB 1.097 32.777 31.700 -0.033 0.000 0.955 110 M N 1.171 120.732 119.600 -0.066 0.000 2.755 110 M HA 0.797 5.277 4.480 0.000 0.000 0.298 110 M C -0.054 176.191 176.300 -0.092 0.000 1.251 110 M CA -1.051 54.198 55.300 -0.085 0.000 0.817 110 M CB 1.639 34.181 32.600 -0.098 0.000 1.760 110 M HN 0.501 nan 8.290 nan 0.000 0.473 111 A N -0.186 122.550 122.820 -0.140 0.000 2.593 111 A HA 0.819 5.139 4.320 0.000 0.000 0.304 111 A C -2.090 175.366 177.584 -0.214 0.000 1.233 111 A CA -0.396 51.596 52.037 -0.075 0.000 0.661 111 A CB 1.213 20.192 19.000 -0.034 0.000 1.338 111 A HN 0.742 nan 8.150 nan 0.000 0.495 112 Y N -0.173 120.118 120.300 -0.015 0.000 2.477 112 Y HA 0.373 4.923 4.550 0.000 0.000 0.340 112 Y C 0.051 175.950 175.900 -0.001 0.000 0.987 112 Y CA -0.422 57.675 58.100 -0.006 0.000 1.127 112 Y CB 0.801 39.260 38.460 -0.002 0.000 1.139 112 Y HN 0.578 nan 8.280 nan 0.000 0.637 113 I N 3.187 123.795 120.570 0.063 0.000 2.880 113 I HA -0.009 4.161 4.170 0.000 0.000 0.296 113 I C 0.105 176.268 176.117 0.077 0.000 1.220 113 I CA 1.010 62.338 61.300 0.046 0.000 1.435 113 I CB 0.281 38.282 38.000 0.002 0.000 1.339 113 I HN 0.550 nan 8.210 nan 0.000 0.583 114 E N 7.025 127.269 120.200 0.074 0.000 2.419 114 E HA 0.145 4.495 4.350 0.000 0.000 0.285 114 E C -1.813 174.848 176.600 0.101 0.000 1.079 114 E CA -0.731 55.725 56.400 0.093 0.000 0.864 114 E CB 0.352 30.120 29.700 0.114 0.000 1.216 114 E HN 0.488 nan 8.360 nan 0.000 0.428 115 L N 3.132 124.435 121.223 0.134 0.000 2.485 115 L HA 0.083 4.423 4.340 0.000 0.000 0.275 115 L C 2.163 179.176 176.870 0.238 0.000 1.207 115 L CA -0.044 54.925 54.840 0.214 0.000 0.855 115 L CB 0.524 42.795 42.059 0.354 0.000 1.114 115 L HN 0.600 nan 8.230 nan 0.000 0.485 116 V N 2.243 122.337 119.914 0.300 0.000 2.287 116 V HA -0.252 3.868 4.120 0.000 0.000 0.248 116 V C 1.581 177.783 176.094 0.179 0.000 1.053 116 V CA 2.406 64.843 62.300 0.228 0.000 1.027 116 V CB -0.427 31.548 31.823 0.254 0.000 0.646 116 V HN 1.107 nan 8.190 nan 0.000 0.447 117 D N -0.218 120.302 120.400 0.200 0.000 2.663 117 D HA -0.079 4.561 4.640 0.000 0.000 0.243 117 D C 1.771 178.092 176.300 0.035 0.000 1.218 117 D CA 0.016 54.031 54.000 0.024 0.000 0.846 117 D CB -0.864 39.816 40.800 -0.200 0.000 1.014 117 D HN 0.527 nan 8.370 nan 0.000 0.476 118 R N 0.238 120.788 120.500 0.082 0.000 2.200 118 R HA -0.079 4.261 4.340 0.000 0.000 0.234 118 R C -0.096 176.225 176.300 0.034 0.000 1.127 118 R CA 0.628 56.770 56.100 0.070 0.000 0.989 118 R CB -0.085 30.262 30.300 0.078 0.000 0.869 118 R HN 0.024 nan 8.270 nan 0.000 0.459 119 S N 2.125 117.836 115.700 0.018 0.000 2.473 119 S HA 0.165 4.635 4.470 0.000 0.000 0.312 119 S C -0.812 173.781 174.600 -0.011 0.000 1.087 119 S CA -0.314 57.888 58.200 0.004 0.000 1.077 119 S CB 0.795 63.996 63.200 0.002 0.000 1.065 119 S HN 0.344 nan 8.310 nan 0.000 0.510 120 E N 0.000 120.193 120.200 -0.012 0.000 2.725 120 E HA 0.000 4.350 4.350 0.000 0.000 0.291 120 E CA 0.000 56.386 56.400 -0.024 0.000 0.976 120 E CB 0.000 29.685 29.700 -0.024 0.000 0.812 120 E HN 0.000 nan 8.360 nan 0.000 0.440