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 3mm0_1_D DATA FIRST_RESID 3 DATA SEQUENCE KcSLTGKWTN DLGSNMTIGA VNSRGEFTGT YITAVADNPG NITLSPLLGI DATA SEQUENCE QHXXKRASQP TFGFTVNWKF SESTTVFTGQ cFIDRNGKEV LKTMWLLRSS DATA SEQUENCE VNDIGDDWKA TRVGYNIFTR L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.633 176.600 0.055 0.000 0.988 3 K CA 0.000 56.308 56.287 0.036 0.000 0.838 3 K CB 0.000 32.513 32.500 0.021 0.000 1.064 4 c N 2.387 121.022 118.600 0.058 0.000 3.246 4 c HA 0.377 4.949 4.570 0.004 0.000 0.204 4 c C -0.168 173.953 174.090 0.052 0.000 1.879 4 c CA -0.312 56.064 56.329 0.079 0.000 1.318 4 c CB -0.312 42.242 42.510 0.073 0.000 2.288 4 c HN 0.624 nan 8.230 nan 0.000 0.530 5 S N -0.000 115.726 115.700 0.044 0.000 2.610 5 S HA 0.474 4.946 4.470 0.004 0.000 0.273 5 S C 0.872 175.474 174.600 0.003 0.000 1.274 5 S CA -0.334 57.864 58.200 -0.003 0.000 1.023 5 S CB 0.711 63.908 63.200 -0.005 0.000 0.962 5 S HN 0.457 nan 8.310 nan 0.000 0.523 6 L N 3.266 124.380 121.223 -0.181 0.000 2.240 6 L HA 0.132 4.474 4.340 0.004 0.000 0.211 6 L C 1.312 178.136 176.870 -0.076 0.000 1.106 6 L CA 1.024 55.674 54.840 -0.317 0.000 0.793 6 L CB -0.926 40.560 42.059 -0.955 0.000 0.927 6 L HN 0.702 nan 8.230 nan 0.000 0.446 7 T N 0.910 115.405 114.554 -0.098 0.000 2.800 7 T HA 0.392 4.744 4.350 0.004 0.000 0.283 7 T C 0.517 175.226 174.700 0.016 0.000 0.999 7 T CA 0.848 62.922 62.100 -0.042 0.000 1.176 7 T CB -0.423 68.423 68.868 -0.035 0.000 0.973 7 T HN 0.594 nan 8.240 nan 0.000 0.519 8 G N 2.749 111.558 108.800 0.015 0.000 2.340 8 G HA2 0.258 4.221 3.960 0.004 0.000 0.282 8 G HA3 0.258 4.221 3.960 0.004 0.000 0.282 8 G C -1.877 172.992 174.900 -0.052 0.000 1.312 8 G CA -1.142 43.915 45.100 -0.072 0.000 0.942 8 G HN 0.618 nan 8.290 nan 0.000 0.495 9 K N -0.717 119.538 120.400 -0.241 0.000 2.270 9 K HA 0.652 4.974 4.320 0.004 0.000 0.255 9 K C -1.647 174.764 176.600 -0.315 0.000 0.936 9 K CA -0.457 55.744 56.287 -0.144 0.000 0.809 9 K CB 2.272 34.706 32.500 -0.112 0.000 1.131 9 K HN 0.467 nan 8.250 nan 0.000 0.427 10 W N 0.623 121.892 121.300 -0.051 0.000 3.129 10 W HA 0.284 4.946 4.660 0.003 0.000 0.333 10 W C 0.113 176.697 176.519 0.108 0.000 1.141 10 W CA -0.600 56.770 57.345 0.040 0.000 1.224 10 W CB 1.935 31.417 29.460 0.036 0.000 1.393 10 W HN 0.471 nan 8.180 nan 0.000 0.499 11 T N 1.514 116.258 114.554 0.316 0.000 2.937 11 T HA 0.689 5.041 4.350 0.004 0.000 0.283 11 T C -0.507 174.253 174.700 0.101 0.000 1.012 11 T CA -0.471 61.724 62.100 0.160 0.000 0.997 11 T CB 1.009 69.911 68.868 0.058 0.000 1.136 11 T HN 0.532 nan 8.240 nan 0.000 0.551 12 N N -0.185 118.435 118.700 -0.133 0.000 2.525 12 N HA 0.222 4.965 4.740 0.004 0.000 0.270 12 N C 0.046 175.458 175.510 -0.164 0.000 1.321 12 N CA -0.625 52.211 53.050 -0.357 0.000 0.797 12 N CB 0.803 38.617 38.487 -1.123 0.000 1.529 12 N HN 0.741 nan 8.380 nan 0.000 0.491 13 D N -0.383 119.947 120.400 -0.116 0.000 2.417 13 D HA -0.132 4.511 4.640 0.004 0.000 0.240 13 D C 0.490 176.783 176.300 -0.012 0.000 1.062 13 D CA 0.441 54.431 54.000 -0.016 0.000 0.959 13 D CB 0.132 40.957 40.800 0.042 0.000 0.877 13 D HN 0.367 nan 8.370 nan 0.000 0.528 14 L N -1.739 119.461 121.223 -0.039 0.000 3.360 14 L HA 0.333 4.675 4.340 0.004 0.000 0.303 14 L C 1.393 178.257 176.870 -0.009 0.000 1.218 14 L CA 0.864 55.698 54.840 -0.010 0.000 1.059 14 L CB 1.029 43.090 42.059 0.003 0.000 1.468 14 L HN 0.233 nan 8.230 nan 0.000 0.614 15 G N -1.258 107.526 108.800 -0.026 0.000 2.561 15 G HA2 -0.246 3.717 3.960 0.004 0.000 0.203 15 G HA3 -0.246 3.717 3.960 0.004 0.000 0.203 15 G C 0.384 175.267 174.900 -0.029 0.000 1.101 15 G CA 0.035 45.124 45.100 -0.018 0.000 0.711 15 G HN 0.281 nan 8.290 nan 0.000 0.511 16 S N 1.351 117.033 115.700 -0.031 0.000 2.563 16 S HA 0.456 4.928 4.470 0.004 0.000 0.284 16 S C 0.225 174.758 174.600 -0.112 0.000 1.331 16 S CA 0.412 58.578 58.200 -0.055 0.000 1.047 16 S CB 1.032 64.238 63.200 0.011 0.000 0.859 16 S HN 0.601 nan 8.310 nan 0.000 0.514 17 N N 0.625 119.231 118.700 -0.157 0.000 2.402 17 N HA 0.801 5.544 4.740 0.004 0.000 0.294 17 N C -0.656 174.683 175.510 -0.286 0.000 1.203 17 N CA -0.711 52.265 53.050 -0.123 0.000 0.838 17 N CB 1.206 39.661 38.487 -0.052 0.000 1.306 17 N HN 0.723 nan 8.380 nan 0.000 0.510 18 M N -1.994 117.540 119.600 -0.110 0.000 2.414 18 M HA 0.528 5.011 4.480 0.004 0.000 0.287 18 M C -1.677 174.623 176.300 -0.001 0.000 1.181 18 M CA -0.620 54.609 55.300 -0.119 0.000 0.933 18 M CB 2.000 34.474 32.600 -0.209 0.000 1.732 18 M HN 0.179 nan 8.290 nan 0.000 0.486 19 T N 3.544 118.085 114.554 -0.022 0.000 2.797 19 T HA 0.777 5.129 4.350 0.004 0.000 0.279 19 T C -0.679 173.995 174.700 -0.044 0.000 0.991 19 T CA -0.424 61.671 62.100 -0.009 0.000 0.979 19 T CB 1.071 69.931 68.868 -0.013 0.000 0.943 19 T HN 0.574 nan 8.240 nan 0.000 0.444 20 I N 1.885 122.433 120.570 -0.037 0.000 2.509 20 I HA 0.579 4.752 4.170 0.004 0.000 0.293 20 I C 1.059 177.154 176.117 -0.037 0.000 1.020 20 I CA -0.610 60.639 61.300 -0.084 0.000 1.088 20 I CB 1.945 39.804 38.000 -0.236 0.000 1.267 20 I HN 0.740 nan 8.210 nan 0.000 0.430 21 G N 3.035 111.835 108.800 -0.001 0.000 2.546 21 G HA2 0.591 4.554 3.960 0.004 0.000 0.239 21 G HA3 0.591 4.554 3.960 0.004 0.000 0.239 21 G C -0.308 174.603 174.900 0.019 0.000 1.476 21 G CA -0.437 44.670 45.100 0.012 0.000 1.064 21 G HN 0.792 nan 8.290 nan 0.000 0.561 22 A N -0.986 121.851 122.820 0.029 0.000 2.454 22 A HA 0.434 4.757 4.320 0.004 0.000 0.260 22 A C 0.171 177.795 177.584 0.067 0.000 1.106 22 A CA -0.205 51.850 52.037 0.030 0.000 0.780 22 A CB 0.698 19.711 19.000 0.021 0.000 1.044 22 A HN 1.339 nan 8.150 nan 0.000 0.498 23 V N 5.701 125.651 119.914 0.060 0.000 2.356 23 V HA 0.212 4.335 4.120 0.004 0.000 0.258 23 V C 0.420 176.559 176.094 0.075 0.000 1.065 23 V CA -0.689 61.676 62.300 0.108 0.000 0.935 23 V CB -0.713 31.160 31.823 0.083 0.000 1.061 23 V HN 1.078 nan 8.190 nan 0.000 0.484 24 N N 5.026 123.768 118.700 0.070 0.000 2.255 24 N HA 0.052 4.795 4.740 0.004 0.000 0.253 24 N C 1.445 176.977 175.510 0.036 0.000 1.313 24 N CA 0.420 53.494 53.050 0.039 0.000 0.912 24 N CB 0.153 38.654 38.487 0.023 0.000 1.145 24 N HN 0.589 nan 8.380 nan 0.000 0.511 25 S N -0.340 115.373 115.700 0.022 0.000 2.348 25 S HA -0.206 4.266 4.470 0.004 0.000 0.221 25 S C 1.466 176.076 174.600 0.017 0.000 1.033 25 S CA 0.891 59.103 58.200 0.020 0.000 1.010 25 S CB -0.624 62.584 63.200 0.013 0.000 0.891 25 S HN 0.691 nan 8.310 nan 0.000 0.442 26 R N 1.585 122.089 120.500 0.006 0.000 2.377 26 R HA 0.179 4.521 4.340 0.004 0.000 0.207 26 R C 1.773 178.067 176.300 -0.010 0.000 1.075 26 R CA 0.717 56.812 56.100 -0.008 0.000 1.035 26 R CB -1.126 29.163 30.300 -0.019 0.000 0.857 26 R HN 0.712 nan 8.270 nan 0.000 0.475 27 G N 0.820 109.632 108.800 0.020 0.000 2.241 27 G HA2 -0.328 3.635 3.960 0.004 0.000 0.244 27 G HA3 -0.328 3.635 3.960 0.004 0.000 0.244 27 G C -0.036 174.929 174.900 0.110 0.000 0.998 27 G CA 0.236 45.371 45.100 0.058 0.000 0.621 27 G HN 0.522 nan 8.290 nan 0.000 0.519 28 E N -0.181 120.025 120.200 0.009 0.000 2.461 28 E HA 0.447 4.799 4.350 0.004 0.000 0.263 28 E C 0.222 176.850 176.600 0.046 0.000 1.143 28 E CA 0.927 57.266 56.400 -0.101 0.000 0.994 28 E CB 0.158 29.789 29.700 -0.115 0.000 0.973 28 E HN 0.971 nan 8.360 nan 0.000 0.457 29 F N -2.641 117.284 119.950 -0.042 0.000 2.744 29 F HA 0.525 5.054 4.527 0.003 0.000 0.311 29 F C -0.751 175.001 175.800 -0.079 0.000 1.144 29 F CA -1.074 56.887 58.000 -0.065 0.000 0.938 29 F CB 1.544 40.489 39.000 -0.092 0.000 1.292 29 F HN 0.282 nan 8.300 nan 0.000 0.444 30 T N -0.208 114.425 114.554 0.132 0.000 2.916 30 T HA 0.910 5.262 4.350 0.004 0.000 0.292 30 T C -0.546 174.182 174.700 0.046 0.000 1.064 30 T CA -0.066 62.048 62.100 0.024 0.000 1.011 30 T CB 1.678 70.544 68.868 -0.003 0.000 1.152 30 T HN 1.736 nan 8.240 nan 0.000 0.510 31 G N 0.783 109.574 108.800 -0.014 0.000 2.322 31 G HA2 0.517 4.479 3.960 0.004 0.000 0.295 31 G HA3 0.517 4.479 3.960 0.004 0.000 0.295 31 G C -0.781 174.095 174.900 -0.041 0.000 1.369 31 G CA 0.016 45.094 45.100 -0.036 0.000 0.821 31 G HN 1.001 nan 8.290 nan 0.000 0.536 32 T N -2.708 111.834 114.554 -0.020 0.000 2.907 32 T HA 0.769 5.121 4.350 0.004 0.000 0.290 32 T C -1.555 173.200 174.700 0.092 0.000 1.066 32 T CA -0.897 61.222 62.100 0.032 0.000 1.012 32 T CB 2.452 71.345 68.868 0.042 0.000 1.184 32 T HN 1.547 nan 8.240 nan 0.000 0.522 33 Y N 1.391 121.691 120.300 -0.001 0.000 2.323 33 Y HA 0.512 5.065 4.550 0.004 0.000 0.322 33 Y C -1.107 174.895 175.900 0.170 0.000 1.133 33 Y CA -1.702 56.432 58.100 0.057 0.000 1.093 33 Y CB 1.109 39.572 38.460 0.004 0.000 1.203 33 Y HN 0.917 nan 8.280 nan 0.000 0.427 34 I N 3.211 123.857 120.570 0.126 0.000 2.315 34 I HA 0.483 4.655 4.170 0.004 0.000 0.291 34 I C 0.178 176.417 176.117 0.204 0.000 1.006 34 I CA -0.609 60.824 61.300 0.222 0.000 1.265 34 I CB 1.499 39.560 38.000 0.101 0.000 1.387 34 I HN 0.570 nan 8.210 nan 0.000 0.475 35 T N 4.268 119.140 114.554 0.530 0.000 2.907 35 T HA 0.433 4.786 4.350 0.004 0.000 0.298 35 T C 1.076 175.892 174.700 0.193 0.000 1.017 35 T CA 0.046 62.452 62.100 0.511 0.000 1.118 35 T CB 1.270 70.490 68.868 0.588 0.000 0.948 35 T HN 0.828 nan 8.240 nan 0.000 0.531 36 A N 4.081 126.976 122.820 0.124 0.000 2.238 36 A HA 0.483 4.806 4.320 0.004 0.000 0.208 36 A C 0.637 178.233 177.584 0.020 0.000 1.177 36 A CA 0.079 52.142 52.037 0.044 0.000 0.804 36 A CB 0.146 19.160 19.000 0.023 0.000 0.823 36 A HN 0.681 nan 8.150 nan 0.000 0.482 37 V N -2.057 117.874 119.914 0.028 0.000 3.098 37 V HA 0.689 4.811 4.120 0.004 0.000 0.294 37 V C -0.839 175.219 176.094 -0.061 0.000 1.351 37 V CA 0.088 62.377 62.300 -0.018 0.000 0.999 37 V CB 1.882 33.702 31.823 -0.006 0.000 1.104 37 V HN 1.009 nan 8.190 nan 0.000 0.438 38 A N 3.291 126.062 122.820 -0.082 0.000 2.573 38 A HA 0.576 4.898 4.320 0.004 0.000 0.310 38 A C 0.068 177.604 177.584 -0.080 0.000 1.142 38 A CA 0.285 52.252 52.037 -0.116 0.000 0.620 38 A CB 0.544 19.512 19.000 -0.052 0.000 1.382 38 A HN 0.678 nan 8.150 nan 0.000 0.545 39 D N 0.643 120.997 120.400 -0.077 0.000 2.103 39 D HA -0.040 4.602 4.640 0.004 0.000 0.199 39 D C -0.225 176.056 176.300 -0.030 0.000 0.978 39 D CA 1.138 55.107 54.000 -0.052 0.000 0.829 39 D CB -0.085 40.678 40.800 -0.061 0.000 0.981 39 D HN 0.531 nan 8.370 nan 0.000 0.464 40 N N 1.726 120.419 118.700 -0.012 0.000 2.800 40 N HA 0.187 4.929 4.740 0.004 0.000 0.240 40 N C -2.325 173.142 175.510 -0.072 0.000 1.096 40 N CA -1.116 51.922 53.050 -0.021 0.000 0.877 40 N CB 1.885 40.379 38.487 0.012 0.000 1.138 40 N HN -0.029 nan 8.380 nan 0.000 0.509 41 P HA 0.036 nan 4.420 nan 0.000 0.242 41 P C 1.468 178.669 177.300 -0.165 0.000 1.197 41 P CA 0.435 63.449 63.100 -0.142 0.000 0.765 41 P CB 0.154 31.798 31.700 -0.094 0.000 0.936 42 G N 0.040 108.765 108.800 -0.125 0.000 2.572 42 G HA2 -0.160 3.803 3.960 0.004 0.000 0.216 42 G HA3 -0.160 3.803 3.960 0.004 0.000 0.216 42 G C 1.247 176.058 174.900 -0.148 0.000 1.133 42 G CA 0.292 45.326 45.100 -0.109 0.000 0.791 42 G HN 0.240 nan 8.290 nan 0.000 0.538 43 N N 0.169 118.738 118.700 -0.219 0.000 2.388 43 N HA 0.118 4.860 4.740 0.004 0.000 0.176 43 N C 0.789 175.900 175.510 -0.665 0.000 1.062 43 N CA -0.336 52.565 53.050 -0.248 0.000 0.895 43 N CB 0.272 38.733 38.487 -0.044 0.000 1.018 43 N HN 0.239 nan 8.380 nan 0.000 0.456 44 I N 2.554 122.498 120.570 -1.044 0.000 3.148 44 I HA -0.171 4.002 4.170 0.004 0.000 0.317 44 I C 0.670 176.453 176.117 -0.556 0.000 1.237 44 I CA 0.611 61.110 61.300 -1.335 0.000 1.423 44 I CB -0.438 37.181 38.000 -0.635 0.000 1.352 44 I HN 0.192 nan 8.210 nan 0.000 0.526 45 T N 3.874 118.254 114.554 -0.289 0.000 2.858 45 T HA 0.537 4.889 4.350 0.004 0.000 0.285 45 T C -0.082 174.771 174.700 0.255 0.000 1.052 45 T CA -1.115 61.026 62.100 0.068 0.000 1.009 45 T CB 1.283 70.236 68.868 0.141 0.000 1.241 45 T HN 0.311 nan 8.240 nan 0.000 0.542 46 L N 2.022 123.362 121.223 0.196 0.000 2.540 46 L HA 0.309 4.651 4.340 0.004 0.000 0.276 46 L C 0.016 177.040 176.870 0.256 0.000 1.212 46 L CA 0.256 55.223 54.840 0.212 0.000 0.893 46 L CB 0.493 42.627 42.059 0.125 0.000 1.138 46 L HN 0.834 nan 8.230 nan 0.000 0.491 47 S N 4.451 120.312 115.700 0.268 0.000 2.570 47 S HA 0.610 5.082 4.470 0.004 0.000 0.286 47 S C -2.539 172.090 174.600 0.047 0.000 1.099 47 S CA -1.192 57.111 58.200 0.172 0.000 0.913 47 S CB 2.072 65.400 63.200 0.213 0.000 1.085 47 S HN 0.427 nan 8.310 nan 0.000 0.480 48 P HA 0.464 nan 4.420 nan 0.000 0.276 48 P C -1.089 176.139 177.300 -0.120 0.000 1.261 48 P CA -0.619 62.449 63.100 -0.053 0.000 0.800 48 P CB 0.739 32.410 31.700 -0.048 0.000 1.066 49 L N 0.782 121.943 121.223 -0.103 0.000 2.472 49 L HA 0.664 5.007 4.340 0.004 0.000 0.260 49 L C -2.015 174.790 176.870 -0.108 0.000 0.963 49 L CA -1.003 53.759 54.840 -0.130 0.000 0.829 49 L CB 2.009 43.947 42.059 -0.203 0.000 1.348 49 L HN 0.294 nan 8.230 nan 0.000 0.408 50 L N 4.315 125.481 121.223 -0.095 0.000 2.516 50 L HA 0.849 5.191 4.340 0.004 0.000 0.267 50 L C -0.706 176.022 176.870 -0.236 0.000 0.957 50 L CA -0.103 54.635 54.840 -0.169 0.000 0.860 50 L CB 1.885 43.865 42.059 -0.132 0.000 1.265 50 L HN 0.893 nan 8.230 nan 0.000 0.403 51 G N 4.125 112.506 108.800 -0.699 0.000 2.687 51 G HA2 0.716 4.678 3.960 0.004 0.000 0.291 51 G HA3 0.716 4.678 3.960 0.004 0.000 0.291 51 G C -1.771 172.393 174.900 -1.227 0.000 1.420 51 G CA -0.560 44.038 45.100 -0.836 0.000 0.796 51 G HN 0.435 nan 8.290 nan 0.000 0.485 52 I N 0.433 120.677 120.570 -0.544 0.000 2.533 52 I HA 0.468 4.640 4.170 0.004 0.000 0.290 52 I C -0.736 175.536 176.117 0.257 0.000 1.056 52 I CA -0.768 60.426 61.300 -0.176 0.000 1.057 52 I CB 2.372 40.300 38.000 -0.120 0.000 1.240 52 I HN 0.474 nan 8.210 nan 0.000 0.423 53 Q N 5.381 125.421 119.800 0.400 0.000 2.347 53 Q HA 0.423 4.766 4.340 0.004 0.000 0.271 53 Q C -1.186 174.916 176.000 0.170 0.000 1.064 53 Q CA -0.662 55.371 55.803 0.384 0.000 0.800 53 Q CB 2.061 31.049 28.738 0.418 0.000 1.304 53 Q HN 0.688 nan 8.270 nan 0.000 0.438 58 R N 2.043 122.596 120.500 0.089 0.000 2.080 58 R HA 0.107 4.450 4.340 0.004 0.000 0.236 58 R C 1.068 177.403 176.300 0.059 0.000 1.137 58 R CA 1.449 57.588 56.100 0.065 0.000 0.943 58 R CB -1.368 28.965 30.300 0.055 0.000 0.846 58 R HN 0.189 nan 8.270 nan 0.000 0.431 59 A N 1.145 124.003 122.820 0.063 0.000 2.609 59 A HA 0.028 4.351 4.320 0.004 0.000 0.232 59 A C 1.530 179.139 177.584 0.042 0.000 1.041 59 A CA 0.609 52.670 52.037 0.040 0.000 0.753 59 A CB 0.035 19.044 19.000 0.016 0.000 0.966 59 A HN 0.600 nan 8.150 nan 0.000 0.510 60 S N 1.542 117.264 115.700 0.036 0.000 2.387 60 S HA -0.091 4.381 4.470 0.004 0.000 0.226 60 S C 0.764 175.389 174.600 0.042 0.000 1.026 60 S CA 1.421 59.645 58.200 0.041 0.000 0.972 60 S CB -0.180 63.046 63.200 0.043 0.000 0.814 60 S HN 0.741 nan 8.310 nan 0.000 0.477 61 Q N 2.740 122.558 119.800 0.030 0.000 2.721 61 Q HA 0.439 4.781 4.340 0.004 0.000 0.257 61 Q C -2.723 173.244 176.000 -0.054 0.000 1.070 61 Q CA -2.276 53.522 55.803 -0.009 0.000 0.910 61 Q CB 1.594 30.337 28.738 0.008 0.000 1.163 61 Q HN 0.482 nan 8.270 nan 0.000 0.501 62 P HA 0.029 nan 4.420 nan 0.000 0.274 62 P C -0.106 177.229 177.300 0.059 0.000 1.231 62 P CA -0.097 63.040 63.100 0.061 0.000 0.790 62 P CB 1.159 32.951 31.700 0.154 0.000 0.951 63 T N 2.231 116.811 114.554 0.043 0.000 2.828 63 T HA 0.545 4.897 4.350 0.004 0.000 0.290 63 T C 0.011 174.849 174.700 0.229 0.000 1.019 63 T CA 0.438 62.532 62.100 -0.010 0.000 1.031 63 T CB -0.179 68.663 68.868 -0.043 0.000 1.001 63 T HN 0.505 nan 8.240 nan 0.000 0.531 64 F N -2.205 117.813 119.950 0.114 0.000 2.858 64 F HA 0.715 5.244 4.527 0.003 0.000 0.319 64 F C -0.601 175.260 175.800 0.102 0.000 1.166 64 F CA -1.289 56.801 58.000 0.151 0.000 0.899 64 F CB 0.921 40.023 39.000 0.169 0.000 1.332 64 F HN 0.832 nan 8.300 nan 0.000 0.461 65 G N 0.474 109.576 108.800 0.502 0.000 2.732 65 G HA2 0.727 4.690 3.960 0.004 0.000 0.296 65 G HA3 0.727 4.690 3.960 0.004 0.000 0.296 65 G C -2.225 172.875 174.900 0.332 0.000 1.448 65 G CA -0.561 44.676 45.100 0.229 0.000 0.911 65 G HN 1.479 nan 8.290 nan 0.000 0.528 66 F N -1.491 118.612 119.950 0.255 0.000 2.713 66 F HA 0.853 5.382 4.527 0.004 0.000 0.311 66 F C -0.714 175.137 175.800 0.086 0.000 1.141 66 F CA -1.354 56.710 58.000 0.106 0.000 0.939 66 F CB 1.375 40.471 39.000 0.160 0.000 1.325 66 F HN 0.446 nan 8.300 nan 0.000 0.453 67 T N 1.846 116.575 114.554 0.291 0.000 2.807 67 T HA 0.620 4.973 4.350 0.004 0.000 0.279 67 T C -1.135 173.589 174.700 0.039 0.000 0.993 67 T CA -0.578 61.574 62.100 0.087 0.000 0.970 67 T CB 1.658 70.516 68.868 -0.016 0.000 0.950 67 T HN 0.583 nan 8.240 nan 0.000 0.441 68 V N 5.137 124.963 119.914 -0.146 0.000 2.328 68 V HA 0.352 4.474 4.120 0.004 0.000 0.278 68 V C 0.437 176.073 176.094 -0.765 0.000 1.021 68 V CA -1.047 60.941 62.300 -0.520 0.000 0.838 68 V CB 1.124 32.440 31.823 -0.844 0.000 0.999 68 V HN 0.793 nan 8.190 nan 0.000 0.447 69 N N 5.187 123.581 118.700 -0.510 0.000 2.415 69 N HA 0.131 4.874 4.740 0.004 0.000 0.246 69 N C -0.826 174.481 175.510 -0.338 0.000 1.078 69 N CA -0.441 52.396 53.050 -0.354 0.000 0.942 69 N CB 0.608 38.990 38.487 -0.176 0.000 1.140 69 N HN 0.635 nan 8.380 nan 0.000 0.501 70 W N 4.370 125.552 121.300 -0.197 0.000 2.485 70 W HA 0.164 4.828 4.660 0.005 0.000 0.315 70 W C 1.425 177.735 176.519 -0.348 0.000 1.304 70 W CA -0.932 56.189 57.345 -0.374 0.000 1.345 70 W CB 0.899 30.027 29.460 -0.553 0.000 1.368 70 W HN 0.443 nan 8.180 nan 0.000 0.497 71 K N 2.249 122.657 120.400 0.014 0.000 2.103 71 K HA -0.102 4.220 4.320 0.004 0.000 0.204 71 K C 1.471 178.133 176.600 0.103 0.000 1.052 71 K CA 1.421 57.760 56.287 0.086 0.000 0.945 71 K CB -0.301 32.309 32.500 0.184 0.000 0.722 71 K HN 0.555 nan 8.250 nan 0.000 0.443 72 F N -0.938 119.099 119.950 0.144 0.000 2.317 72 F HA 0.231 4.761 4.527 0.004 0.000 0.293 72 F C 1.174 177.001 175.800 0.046 0.000 1.085 72 F CA -0.319 57.726 58.000 0.075 0.000 1.390 72 F CB -1.123 37.907 39.000 0.051 0.000 1.077 72 F HN -0.132 nan 8.300 nan 0.000 0.517 73 S N 0.842 116.374 115.700 -0.281 0.000 2.690 73 S HA 0.294 4.767 4.470 0.004 0.000 0.285 73 S C 0.423 174.972 174.600 -0.085 0.000 1.135 73 S CA -0.270 57.848 58.200 -0.138 0.000 1.020 73 S CB 0.796 63.856 63.200 -0.234 0.000 1.159 73 S HN 0.499 nan 8.310 nan 0.000 0.534 74 E N -0.060 120.108 120.200 -0.054 0.000 2.496 74 E HA 0.336 4.688 4.350 0.004 0.000 0.202 74 E C -0.511 176.081 176.600 -0.012 0.000 1.021 74 E CA -0.515 55.870 56.400 -0.025 0.000 1.015 74 E CB 0.184 29.873 29.700 -0.019 0.000 1.102 74 E HN 0.318 nan 8.360 nan 0.000 0.452 75 S N 0.374 116.075 115.700 0.003 0.000 2.681 75 S HA 0.546 5.018 4.470 0.004 0.000 0.299 75 S C -0.241 174.516 174.600 0.262 0.000 1.113 75 S CA -0.571 57.668 58.200 0.065 0.000 1.013 75 S CB 1.881 65.052 63.200 -0.048 0.000 1.076 75 S HN 0.141 nan 8.310 nan 0.000 0.534 76 T N 1.748 116.432 114.554 0.216 0.000 2.886 76 T HA 0.567 4.920 4.350 0.004 0.000 0.292 76 T C -0.787 173.986 174.700 0.122 0.000 1.012 76 T CA -0.502 61.667 62.100 0.114 0.000 0.982 76 T CB 1.746 70.603 68.868 -0.018 0.000 1.018 76 T HN 0.487 nan 8.240 nan 0.000 0.451 77 T N 2.385 116.937 114.554 -0.005 0.000 2.829 77 T HA 0.650 5.003 4.350 0.004 0.000 0.280 77 T C -0.175 174.415 174.700 -0.182 0.000 0.999 77 T CA -0.667 61.393 62.100 -0.066 0.000 0.983 77 T CB 1.286 70.126 68.868 -0.046 0.000 0.968 77 T HN 0.614 nan 8.240 nan 0.000 0.446 78 V N 1.109 120.915 119.914 -0.181 0.000 2.459 78 V HA 0.826 4.948 4.120 0.004 0.000 0.295 78 V C -1.256 174.677 176.094 -0.269 0.000 1.029 78 V CA -0.906 61.300 62.300 -0.155 0.000 0.874 78 V CB 0.744 32.521 31.823 -0.076 0.000 0.985 78 V HN 0.703 nan 8.190 nan 0.000 0.438 79 F N 2.499 122.282 119.950 -0.279 0.000 2.469 79 F HA 0.819 5.349 4.527 0.004 0.000 0.332 79 F C 0.750 176.358 175.800 -0.321 0.000 1.103 79 F CA -0.306 57.542 58.000 -0.253 0.000 0.979 79 F CB 2.492 41.188 39.000 -0.506 0.000 1.137 79 F HN 0.765 nan 8.300 nan 0.000 0.463 80 T N -0.196 114.352 114.554 -0.010 0.000 2.907 80 T HA 0.946 5.298 4.350 0.004 0.000 0.292 80 T C -0.147 174.367 174.700 -0.310 0.000 1.043 80 T CA -0.838 61.133 62.100 -0.216 0.000 1.003 80 T CB 2.033 70.798 68.868 -0.172 0.000 1.084 80 T HN 1.017 nan 8.240 nan 0.000 0.483 81 G N 0.258 108.570 108.800 -0.815 0.000 2.392 81 G HA2 0.502 4.465 3.960 0.004 0.000 0.260 81 G HA3 0.502 4.465 3.960 0.004 0.000 0.260 81 G C -2.225 172.123 174.900 -0.920 0.000 1.226 81 G CA -0.717 44.017 45.100 -0.611 0.000 0.913 81 G HN 0.817 nan 8.290 nan 0.000 0.483 82 Q N -1.399 118.137 119.800 -0.440 0.000 2.421 82 Q HA 0.531 4.874 4.340 0.004 0.000 0.280 82 Q C -1.350 174.454 176.000 -0.326 0.000 1.085 82 Q CA -0.674 54.856 55.803 -0.454 0.000 0.807 82 Q CB 3.017 31.267 28.738 -0.814 0.000 1.405 82 Q HN 0.727 nan 8.270 nan 0.000 0.419 83 c N 3.562 122.026 118.600 -0.226 0.000 2.303 83 c HA 0.617 5.190 4.570 0.004 0.000 0.341 83 c C -0.834 173.051 174.090 -0.342 0.000 1.244 83 c CA -0.394 55.842 56.329 -0.155 0.000 1.765 83 c CB -1.338 41.168 42.510 -0.006 0.000 2.379 83 c HN 0.621 nan 8.230 nan 0.000 0.530 84 F N 4.629 124.668 119.950 0.149 0.000 2.518 84 F HA 0.650 5.180 4.527 0.005 0.000 0.338 84 F C 0.397 176.265 175.800 0.113 0.000 1.065 84 F CA -1.126 56.942 58.000 0.113 0.000 1.012 84 F CB 0.731 39.790 39.000 0.098 0.000 1.297 84 F HN 0.277 nan 8.300 nan 0.000 0.489 85 I N 1.473 122.231 120.570 0.313 0.000 2.337 85 I HA 0.167 4.340 4.170 0.004 0.000 0.285 85 I C -0.337 175.879 176.117 0.165 0.000 1.041 85 I CA -0.636 60.780 61.300 0.193 0.000 1.199 85 I CB 0.327 38.409 38.000 0.136 0.000 1.370 85 I HN 0.470 nan 8.210 nan 0.000 0.470 86 D N 5.748 126.241 120.400 0.154 0.000 2.424 86 D HA -0.041 4.602 4.640 0.004 0.000 0.244 86 D C 1.265 177.610 176.300 0.075 0.000 1.134 86 D CA -0.321 53.742 54.000 0.104 0.000 0.881 86 D CB 1.218 42.082 40.800 0.107 0.000 1.191 86 D HN 0.406 nan 8.370 nan 0.000 0.445 87 R N 3.188 123.719 120.500 0.052 0.000 2.153 87 R HA -0.218 4.125 4.340 0.004 0.000 0.252 87 R C 1.286 177.609 176.300 0.038 0.000 1.158 87 R CA 1.679 57.803 56.100 0.040 0.000 0.975 87 R CB -0.639 29.677 30.300 0.027 0.000 0.871 87 R HN 0.550 nan 8.270 nan 0.000 0.450 88 N N -0.255 118.467 118.700 0.038 0.000 2.659 88 N HA -0.091 4.652 4.740 0.004 0.000 0.194 88 N C 1.057 176.586 175.510 0.033 0.000 1.140 88 N CA 1.453 54.522 53.050 0.032 0.000 0.936 88 N CB -0.118 38.388 38.487 0.031 0.000 0.970 88 N HN 0.570 nan 8.380 nan 0.000 0.449 89 G N 0.346 109.172 108.800 0.043 0.000 2.175 89 G HA2 -0.324 3.639 3.960 0.004 0.000 0.244 89 G HA3 -0.324 3.639 3.960 0.004 0.000 0.244 89 G C 0.106 175.036 174.900 0.050 0.000 0.982 89 G CA 0.561 45.686 45.100 0.043 0.000 0.641 89 G HN 0.581 nan 8.290 nan 0.000 0.527 90 K N 1.321 121.756 120.400 0.058 0.000 2.130 90 K HA 0.649 4.972 4.320 0.004 0.000 0.268 90 K C -0.090 176.578 176.600 0.112 0.000 0.983 90 K CA -0.656 55.668 56.287 0.062 0.000 0.893 90 K CB 0.885 33.413 32.500 0.045 0.000 1.066 90 K HN 0.274 nan 8.250 nan 0.000 0.450 91 E N 2.524 122.799 120.200 0.125 0.000 2.105 91 E HA 0.169 4.521 4.350 0.004 0.000 0.285 91 E C -0.525 176.274 176.600 0.332 0.000 1.055 91 E CA -0.834 55.703 56.400 0.228 0.000 0.843 91 E CB 1.213 31.071 29.700 0.264 0.000 1.067 91 E HN 0.479 nan 8.360 nan 0.000 0.398 92 V N 4.644 124.760 119.914 0.337 0.000 2.539 92 V HA 0.408 4.530 4.120 0.004 0.000 0.292 92 V C -0.676 175.660 176.094 0.402 0.000 1.045 92 V CA -0.718 61.816 62.300 0.391 0.000 0.945 92 V CB 0.877 32.886 31.823 0.309 0.000 0.993 92 V HN 0.616 nan 8.190 nan 0.000 0.464 93 L N 6.164 127.615 121.223 0.380 0.000 2.295 93 L HA 0.628 4.971 4.340 0.004 0.000 0.285 93 L C -0.250 176.867 176.870 0.413 0.000 1.035 93 L CA -0.804 54.215 54.840 0.299 0.000 0.806 93 L CB 1.628 43.743 42.059 0.093 0.000 1.214 93 L HN 0.574 nan 8.230 nan 0.000 0.426 94 K N 2.891 123.541 120.400 0.417 0.000 2.339 94 K HA 0.500 4.822 4.320 0.004 0.000 0.264 94 K C -0.257 176.534 176.600 0.319 0.000 0.986 94 K CA -0.371 56.162 56.287 0.410 0.000 0.866 94 K CB 1.957 34.763 32.500 0.509 0.000 1.103 94 K HN 0.698 nan 8.250 nan 0.000 0.441 95 T N -0.318 114.465 114.554 0.380 0.000 2.907 95 T HA 0.725 5.078 4.350 0.004 0.000 0.290 95 T C 0.199 175.094 174.700 0.325 0.000 1.066 95 T CA -0.964 61.343 62.100 0.346 0.000 1.012 95 T CB 1.705 70.916 68.868 0.573 0.000 1.184 95 T HN 0.287 nan 8.240 nan 0.000 0.522 96 M N 1.172 120.906 119.600 0.223 0.000 2.658 96 M HA 0.606 5.089 4.480 0.004 0.000 0.295 96 M C -1.491 174.877 176.300 0.114 0.000 1.248 96 M CA -0.714 54.641 55.300 0.092 0.000 0.843 96 M CB 2.836 35.431 32.600 -0.010 0.000 1.749 96 M HN 0.903 nan 8.290 nan 0.000 0.464 97 W N 1.023 122.323 121.300 -0.001 0.000 3.062 97 W HA 0.763 5.425 4.660 0.004 0.000 0.336 97 W C -2.626 173.790 176.519 -0.171 0.000 1.224 97 W CA -0.939 56.267 57.345 -0.231 0.000 1.159 97 W CB 0.915 29.980 29.460 -0.658 0.000 1.454 97 W HN 0.507 nan 8.180 nan 0.000 0.569 98 L N 2.989 124.348 121.223 0.227 0.000 2.346 98 L HA 0.533 4.876 4.340 0.004 0.000 0.274 98 L C -0.806 176.197 176.870 0.221 0.000 1.007 98 L CA -1.166 53.817 54.840 0.239 0.000 0.818 98 L CB 1.820 43.926 42.059 0.079 0.000 1.284 98 L HN 0.279 nan 8.230 nan 0.000 0.424 99 L N 3.502 124.879 121.223 0.257 0.000 2.319 99 L HA 0.538 4.881 4.340 0.004 0.000 0.281 99 L C -0.488 176.421 176.870 0.066 0.000 1.005 99 L CA -0.461 54.433 54.840 0.090 0.000 0.828 99 L CB 1.333 43.376 42.059 -0.026 0.000 1.227 99 L HN 0.543 nan 8.230 nan 0.000 0.415 100 R N 3.240 123.767 120.500 0.045 0.000 2.229 100 R HA 0.649 4.992 4.340 0.004 0.000 0.332 100 R C -0.718 175.581 176.300 -0.002 0.000 0.989 100 R CA 0.014 56.124 56.100 0.018 0.000 0.842 100 R CB 0.881 31.189 30.300 0.013 0.000 1.119 100 R HN 0.795 nan 8.270 nan 0.000 0.456 101 S N 1.730 117.412 115.700 -0.030 0.000 2.632 101 S HA 0.277 4.750 4.470 0.004 0.000 0.271 101 S C -0.446 174.124 174.600 -0.050 0.000 1.260 101 S CA -0.595 57.575 58.200 -0.050 0.000 1.010 101 S CB 1.452 64.609 63.200 -0.072 0.000 0.965 101 S HN 0.667 nan 8.310 nan 0.000 0.534 102 S N 1.077 116.747 115.700 -0.049 0.000 2.565 102 S HA 0.561 5.034 4.470 0.004 0.000 0.274 102 S C -0.384 174.179 174.600 -0.062 0.000 1.309 102 S CA -0.711 57.462 58.200 -0.046 0.000 1.043 102 S CB -0.114 63.064 63.200 -0.036 0.000 0.939 102 S HN 0.554 nan 8.310 nan 0.000 0.504 103 V N 3.292 123.169 119.914 -0.062 0.000 3.001 103 V HA 0.596 4.718 4.120 0.004 0.000 0.314 103 V C 0.680 176.746 176.094 -0.046 0.000 1.099 103 V CA -1.004 61.254 62.300 -0.070 0.000 0.989 103 V CB 1.803 33.563 31.823 -0.106 0.000 1.040 103 V HN 0.809 nan 8.190 nan 0.000 0.434 104 N N 0.510 119.186 118.700 -0.040 0.000 2.333 104 N HA 0.031 4.773 4.740 0.004 0.000 0.178 104 N C -0.148 175.353 175.510 -0.015 0.000 1.018 104 N CA 0.977 54.013 53.050 -0.023 0.000 0.882 104 N CB 0.285 38.761 38.487 -0.018 0.000 0.984 104 N HN 0.826 nan 8.380 nan 0.000 0.434 105 D N -0.259 120.131 120.400 -0.016 0.000 2.575 105 D HA 0.209 4.851 4.640 0.004 0.000 0.236 105 D C 0.802 177.102 176.300 0.000 0.000 1.075 105 D CA -0.570 53.429 54.000 -0.001 0.000 0.860 105 D CB 2.459 43.265 40.800 0.010 0.000 1.475 105 D HN -0.155 nan 8.370 nan 0.000 0.474 106 I N 1.866 122.444 120.570 0.012 0.000 2.454 106 I HA -0.110 4.063 4.170 0.004 0.000 0.254 106 I C 1.853 177.998 176.117 0.048 0.000 1.156 106 I CA 1.372 62.684 61.300 0.021 0.000 1.433 106 I CB 0.155 38.168 38.000 0.022 0.000 1.082 106 I HN 0.537 nan 8.210 nan 0.000 0.432 107 G N -0.345 108.493 108.800 0.063 0.000 2.470 107 G HA2 -0.231 3.732 3.960 0.004 0.000 0.220 107 G HA3 -0.231 3.732 3.960 0.004 0.000 0.220 107 G C 1.053 176.064 174.900 0.186 0.000 1.121 107 G CA 0.751 45.922 45.100 0.118 0.000 0.766 107 G HN 0.353 nan 8.290 nan 0.000 0.553 108 D N -0.193 120.241 120.400 0.058 0.000 2.328 108 D HA 0.062 4.705 4.640 0.004 0.000 0.221 108 D C 1.608 177.737 176.300 -0.286 0.000 1.072 108 D CA -0.060 53.866 54.000 -0.123 0.000 0.850 108 D CB 0.204 40.908 40.800 -0.160 0.000 0.922 108 D HN 0.133 nan 8.370 nan 0.000 0.516 109 D N 0.596 120.963 120.400 -0.055 0.000 2.133 109 D HA -0.193 4.450 4.640 0.004 0.000 0.195 109 D C 1.945 178.198 176.300 -0.078 0.000 0.997 109 D CA 0.990 54.962 54.000 -0.045 0.000 0.840 109 D CB -0.169 40.660 40.800 0.049 0.000 0.947 109 D HN 0.422 nan 8.370 nan 0.000 0.452 110 W N 1.716 123.019 121.300 0.005 0.000 2.424 110 W HA -0.141 4.521 4.660 0.004 0.000 0.264 110 W C 0.818 177.342 176.519 0.008 0.000 1.229 110 W CA 0.987 58.335 57.345 0.006 0.000 1.208 110 W CB -0.765 28.697 29.460 0.004 0.000 1.127 110 W HN 0.200 nan 8.180 nan 0.000 0.588 111 K N 0.361 120.269 120.400 -0.821 0.000 2.397 111 K HA 0.516 4.838 4.320 0.004 0.000 0.202 111 K C 1.130 177.530 176.600 -0.335 0.000 1.022 111 K CA 0.536 56.363 56.287 -0.765 0.000 1.141 111 K CB 0.258 31.914 32.500 -1.407 0.000 0.857 111 K HN -0.017 nan 8.250 nan 0.000 0.514 112 A N 0.910 123.611 122.820 -0.200 0.000 2.538 112 A HA 0.201 4.523 4.320 0.004 0.000 0.269 112 A C -0.209 177.349 177.584 -0.043 0.000 1.231 112 A CA -0.291 51.673 52.037 -0.122 0.000 0.948 112 A CB 0.404 19.331 19.000 -0.122 0.000 1.110 112 A HN 0.177 nan 8.150 nan 0.000 0.529 113 T N 0.865 115.413 114.554 -0.010 0.000 2.934 113 T HA 0.391 4.744 4.350 0.004 0.000 0.328 113 T C -0.256 174.481 174.700 0.062 0.000 1.068 113 T CA -0.382 61.738 62.100 0.033 0.000 1.018 113 T CB 0.915 69.803 68.868 0.034 0.000 1.009 113 T HN 0.376 nan 8.240 nan 0.000 0.471 114 R N 1.398 121.964 120.500 0.110 0.000 2.459 114 R HA 0.709 5.052 4.340 0.004 0.000 0.281 114 R C -0.520 175.898 176.300 0.196 0.000 1.050 114 R CA -0.583 55.620 56.100 0.171 0.000 1.055 114 R CB 1.394 31.846 30.300 0.254 0.000 1.045 114 R HN 0.370 nan 8.270 nan 0.000 0.495 115 V N 1.732 121.653 119.914 0.012 0.000 2.715 115 V HA 0.911 5.033 4.120 0.004 0.000 0.310 115 V C -0.034 175.611 176.094 -0.748 0.000 1.054 115 V CA 0.154 62.301 62.300 -0.256 0.000 0.928 115 V CB 1.785 33.520 31.823 -0.147 0.000 1.007 115 V HN 0.971 nan 8.190 nan 0.000 0.437 116 G N 3.638 111.598 108.800 -1.400 0.000 2.348 116 G HA2 0.542 4.505 3.960 0.004 0.000 0.296 116 G HA3 0.542 4.505 3.960 0.004 0.000 0.296 116 G C -1.695 172.319 174.900 -1.477 0.000 1.258 116 G CA 0.148 44.327 45.100 -1.535 0.000 0.868 116 G HN 1.570 nan 8.290 nan 0.000 0.488 117 Y N -1.826 117.895 120.300 -0.965 0.000 2.788 117 Y HA 0.814 5.366 4.550 0.004 0.000 0.335 117 Y C -0.845 175.239 175.900 0.306 0.000 1.287 117 Y CA -1.304 56.642 58.100 -0.258 0.000 1.068 117 Y CB 1.029 39.416 38.460 -0.121 0.000 1.340 117 Y HN 0.797 nan 8.280 nan 0.000 0.449 118 N N -0.602 118.385 118.700 0.478 0.000 3.116 118 N HA 0.678 5.421 4.740 0.004 0.000 0.244 118 N C -2.401 173.347 175.510 0.397 0.000 1.485 118 N CA -0.745 52.523 53.050 0.364 0.000 0.884 118 N CB 2.434 41.152 38.487 0.385 0.000 1.415 118 N HN 0.553 nan 8.380 nan 0.000 0.524 119 I N 1.570 122.262 120.570 0.202 0.000 2.497 119 I HA 0.371 4.544 4.170 0.004 0.000 0.284 119 I C -1.354 174.823 176.117 0.099 0.000 1.060 119 I CA -0.058 61.385 61.300 0.238 0.000 1.071 119 I CB 0.877 39.006 38.000 0.216 0.000 1.216 119 I HN 0.370 nan 8.210 nan 0.000 0.442 120 F N 3.551 123.641 119.950 0.233 0.000 2.377 120 F HA 0.666 5.196 4.527 0.005 0.000 0.328 120 F C 0.854 176.879 175.800 0.375 0.000 1.094 120 F CA -0.217 57.935 58.000 0.253 0.000 1.093 120 F CB 1.640 40.729 39.000 0.149 0.000 1.214 120 F HN 0.237 nan 8.300 nan 0.000 0.518 121 T N 1.900 116.806 114.554 0.587 0.000 2.907 121 T HA 0.373 4.725 4.350 0.004 0.000 0.292 121 T C -0.267 174.591 174.700 0.264 0.000 1.043 121 T CA -0.983 61.363 62.100 0.410 0.000 1.003 121 T CB 1.426 70.409 68.868 0.192 0.000 1.084 121 T HN 0.346 nan 8.240 nan 0.000 0.483 122 R N 1.159 121.550 120.500 -0.181 0.000 2.623 122 R HA 0.318 4.661 4.340 0.004 0.000 0.271 122 R C -0.380 175.737 176.300 -0.306 0.000 1.043 122 R CA -0.296 55.419 56.100 -0.641 0.000 1.083 122 R CB 0.311 30.243 30.300 -0.614 0.000 0.974 122 R HN 0.363 nan 8.270 nan 0.000 0.436 123 L N 0.000 121.018 121.223 -0.342 0.000 2.949 123 L HA 0.000 4.343 4.340 0.004 0.000 0.249 123 L CA 0.000 54.733 54.840 -0.178 0.000 0.813 123 L CB 0.000 41.992 42.059 -0.111 0.000 0.961 123 L HN 0.000 nan 8.230 nan 0.000 0.502