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 3e1b_1_G DATA FIRST_RESID 1 DATA SEQUENCE MRHRKSGRQL NRNSSHRQAM FRNMAGSLVR HEIIKTTLPK AKELRRVVEP DATA SEQUENCE LITLAKTDSV ANRRLAFART RDNEIVAKLF NELGPRFASR AGGYTRILKC DATA SEQUENCE GFRAGDNAPM AYIELVDRSE KAEAAAE 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 0.000 176.322 176.300 0.037 0.000 1.140 1 M CA 0.000 55.315 55.300 0.026 0.000 0.988 1 M CB 0.000 32.612 32.600 0.021 0.000 1.302 2 R N 0.683 121.212 120.500 0.049 0.000 1.654 2 R HA 0.256 4.596 4.340 0.000 0.000 0.124 2 R C 0.658 177.029 176.300 0.118 0.000 1.833 2 R CA 0.704 56.843 56.100 0.066 0.000 1.809 2 R CB -0.576 29.758 30.300 0.057 0.000 1.113 2 R HN 0.281 nan 8.270 nan 0.000 0.531 3 H N 1.064 120.138 119.070 0.006 0.000 3.432 3 H HA 0.133 4.689 4.556 0.000 0.000 0.252 3 H C -0.763 174.569 175.328 0.007 0.000 1.397 3 H CA -0.099 55.952 56.048 0.006 0.000 1.549 3 H CB -0.030 29.735 29.762 0.006 0.000 1.699 3 H HN -0.000 nan 8.280 nan 0.000 0.523 4 R N 4.689 125.229 120.500 0.068 0.000 2.810 4 R HA 0.194 4.534 4.340 0.000 0.000 0.280 4 R C -1.134 175.159 176.300 -0.012 0.000 1.517 4 R CA -0.612 55.468 56.100 -0.032 0.000 1.063 4 R CB -0.134 30.164 30.300 -0.003 0.000 1.275 4 R HN 0.727 nan 8.270 nan 0.000 0.464 5 K N 0.615 120.982 120.400 -0.055 0.000 0.841 5 K HA -0.242 4.078 4.320 0.000 0.000 0.809 5 K C 0.334 176.938 176.600 0.006 0.000 2.059 5 K CA 0.812 57.080 56.287 -0.032 0.000 1.442 5 K CB -1.058 31.425 32.500 -0.028 0.000 2.678 5 K HN 0.546 nan 8.250 nan 0.000 0.259 6 S N 0.042 115.747 115.700 0.008 0.000 2.345 6 S HA 0.007 4.477 4.470 0.000 0.000 0.220 6 S C 1.139 175.747 174.600 0.013 0.000 1.031 6 S CA 2.241 60.451 58.200 0.017 0.000 0.996 6 S CB -0.731 62.480 63.200 0.017 0.000 0.882 6 S HN 1.180 nan 8.310 nan 0.000 0.445 7 G N 0.763 109.566 108.800 0.005 0.000 2.633 7 G HA2 -0.299 3.661 3.960 0.000 0.000 0.263 7 G HA3 -0.299 3.661 3.960 0.000 0.000 0.263 7 G C 0.275 175.178 174.900 0.005 0.000 1.310 7 G CA 0.325 45.426 45.100 0.002 0.000 0.914 7 G HN 0.530 nan 8.290 nan 0.000 0.569 8 R N 0.344 120.848 120.500 0.006 0.000 2.313 8 R HA 0.050 4.390 4.340 0.000 0.000 0.199 8 R C 0.966 177.274 176.300 0.014 0.000 0.958 8 R CA 0.414 56.519 56.100 0.008 0.000 1.047 8 R CB -0.008 30.299 30.300 0.012 0.000 0.955 8 R HN 0.561 nan 8.270 nan 0.000 0.481 9 Q N 0.786 120.597 119.800 0.017 0.000 2.288 9 Q HA 0.211 4.551 4.340 0.000 0.000 0.258 9 Q C -0.656 175.357 176.000 0.021 0.000 0.957 9 Q CA 0.199 56.016 55.803 0.022 0.000 0.919 9 Q CB 1.151 29.905 28.738 0.027 0.000 1.185 9 Q HN 0.072 nan 8.270 nan 0.000 0.408 10 L N 3.605 124.841 121.223 0.022 0.000 2.435 10 L HA 0.123 4.463 4.340 0.000 0.000 0.259 10 L C 0.624 177.508 176.870 0.025 0.000 1.563 10 L CA 0.031 54.885 54.840 0.022 0.000 0.789 10 L CB 0.042 42.112 42.059 0.018 0.000 0.989 10 L HN 0.842 nan 8.230 nan 0.000 0.522 11 N N 0.611 119.326 118.700 0.025 0.000 3.401 11 N HA -0.309 4.431 4.740 0.000 0.000 0.217 11 N C 0.642 176.168 175.510 0.027 0.000 0.158 11 N CA 2.040 55.104 53.050 0.024 0.000 3.479 11 N CB -0.239 38.262 38.487 0.022 0.000 1.108 11 N HN 0.462 nan 8.380 nan 0.000 0.294 12 R N 1.412 121.931 120.500 0.032 0.000 2.861 12 R HA 0.042 4.382 4.340 0.000 0.000 0.268 12 R C -0.171 176.156 176.300 0.046 0.000 1.027 12 R CA 0.260 56.386 56.100 0.042 0.000 1.163 12 R CB -0.242 30.087 30.300 0.050 0.000 1.060 12 R HN 0.416 nan 8.270 nan 0.000 0.483 13 N N 0.568 119.304 118.700 0.059 0.000 2.394 13 N HA -0.101 4.639 4.740 0.000 0.000 0.282 13 N C 0.825 176.362 175.510 0.044 0.000 1.351 13 N CA 0.246 53.326 53.050 0.050 0.000 0.936 13 N CB 0.605 39.141 38.487 0.082 0.000 1.274 13 N HN 0.444 nan 8.380 nan 0.000 0.489 14 S N 1.929 117.641 115.700 0.019 0.000 2.372 14 S HA -0.219 4.251 4.470 0.000 0.000 0.227 14 S C 1.725 176.345 174.600 0.033 0.000 1.044 14 S CA 1.847 60.063 58.200 0.027 0.000 1.050 14 S CB -0.204 63.007 63.200 0.018 0.000 0.901 14 S HN 0.737 nan 8.310 nan 0.000 0.447 15 S N -0.842 114.844 115.700 -0.024 0.000 2.650 15 S HA 0.111 4.581 4.470 0.000 0.000 0.219 15 S C 0.907 175.500 174.600 -0.011 0.000 0.960 15 S CA 0.086 58.263 58.200 -0.038 0.000 0.925 15 S CB -0.299 62.830 63.200 -0.119 0.000 0.775 15 S HN 0.620 nan 8.310 nan 0.000 0.525 16 H N 0.999 120.095 119.070 0.044 0.000 2.893 16 H HA 0.331 4.887 4.556 0.000 0.000 0.270 16 H C 1.979 177.331 175.328 0.040 0.000 1.095 16 H CA 0.394 56.467 56.048 0.041 0.000 1.186 16 H CB 0.251 30.032 29.762 0.030 0.000 1.562 16 H HN 0.670 nan 8.280 nan 0.000 0.536 17 R N 0.072 120.662 120.500 0.151 0.000 2.195 17 R HA 0.076 4.416 4.340 0.000 0.000 0.197 17 R C 0.927 177.271 176.300 0.072 0.000 0.990 17 R CA 0.139 56.294 56.100 0.091 0.000 1.048 17 R CB 0.155 30.494 30.300 0.065 0.000 0.997 17 R HN -0.084 nan 8.270 nan 0.000 0.502 18 Q N 1.187 121.043 119.800 0.094 0.000 2.615 18 Q HA -0.006 4.334 4.340 0.000 0.000 0.220 18 Q C 1.460 177.503 176.000 0.071 0.000 0.981 18 Q CA 0.900 56.757 55.803 0.089 0.000 0.939 18 Q CB 0.017 28.874 28.738 0.199 0.000 0.982 18 Q HN 0.520 nan 8.270 nan 0.000 0.550 19 A N 0.299 123.170 122.820 0.085 0.000 2.298 19 A HA -0.200 4.120 4.320 0.000 0.000 0.215 19 A C 1.819 179.428 177.584 0.042 0.000 1.193 19 A CA 0.812 52.909 52.037 0.100 0.000 0.697 19 A CB -0.409 18.633 19.000 0.071 0.000 0.774 19 A HN 0.310 nan 8.150 nan 0.000 0.492 20 M N -1.451 118.082 119.600 -0.111 0.000 2.195 20 M HA -0.179 4.301 4.480 0.000 0.000 0.260 20 M C 1.713 177.956 176.300 -0.096 0.000 1.066 20 M CA 1.386 56.577 55.300 -0.182 0.000 1.089 20 M CB -1.356 31.013 32.600 -0.385 0.000 1.377 20 M HN 0.573 nan 8.290 nan 0.000 0.411 21 F N -0.210 119.751 119.950 0.018 0.000 2.216 21 F HA -0.158 4.369 4.527 0.000 0.000 0.300 21 F C 2.450 178.260 175.800 0.016 0.000 1.085 21 F CA 1.193 59.203 58.000 0.017 0.000 1.326 21 F CB -0.271 38.741 39.000 0.020 0.000 1.027 21 F HN 0.158 nan 8.300 nan 0.000 0.497 22 R N -1.156 119.462 120.500 0.197 0.000 2.527 22 R HA 0.170 4.510 4.340 0.000 0.000 0.402 22 R C 0.510 176.857 176.300 0.079 0.000 0.933 22 R CA 0.093 56.263 56.100 0.116 0.000 1.171 22 R CB -0.045 30.320 30.300 0.108 0.000 1.612 22 R HN 0.083 nan 8.270 nan 0.000 0.546 23 N N -0.246 118.498 118.700 0.072 0.000 2.324 23 N HA 0.038 4.778 4.740 0.000 0.000 0.192 23 N C 1.238 176.768 175.510 0.034 0.000 1.046 23 N CA 1.008 54.088 53.050 0.050 0.000 0.898 23 N CB 0.036 38.549 38.487 0.044 0.000 1.079 23 N HN -0.038 nan 8.380 nan 0.000 0.456 24 M N 0.857 120.465 119.600 0.014 0.000 2.081 24 M HA 0.141 4.621 4.480 0.000 0.000 0.261 24 M C 1.906 178.197 176.300 -0.016 0.000 1.075 24 M CA 1.133 56.429 55.300 -0.007 0.000 1.133 24 M CB -1.588 30.991 32.600 -0.036 0.000 1.330 24 M HN 0.202 nan 8.290 nan 0.000 0.414 25 A N 0.096 122.911 122.820 -0.008 0.000 2.248 25 A HA 0.183 4.503 4.320 0.000 0.000 0.210 25 A C 2.193 179.781 177.584 0.006 0.000 1.174 25 A CA 1.294 53.330 52.037 -0.001 0.000 0.750 25 A CB -1.337 17.679 19.000 0.028 0.000 0.780 25 A HN 0.594 nan 8.150 nan 0.000 0.478 26 G N -1.066 107.738 108.800 0.007 0.000 2.494 26 G HA2 0.013 3.973 3.960 0.000 0.000 0.216 26 G HA3 0.013 3.973 3.960 0.000 0.000 0.216 26 G C 1.639 176.512 174.900 -0.044 0.000 1.140 26 G CA 0.968 46.069 45.100 0.001 0.000 0.801 26 G HN 0.488 nan 8.290 nan 0.000 0.536 27 S N 0.573 116.222 115.700 -0.084 0.000 2.355 27 S HA -0.024 4.447 4.470 0.000 0.000 0.222 27 S C 1.876 176.331 174.600 -0.241 0.000 1.031 27 S CA 0.911 58.978 58.200 -0.222 0.000 0.993 27 S CB -0.227 62.816 63.200 -0.261 0.000 0.859 27 S HN 0.407 nan 8.310 nan 0.000 0.453 28 L N -0.603 120.528 121.223 -0.153 0.000 3.504 28 L HA -0.390 3.951 4.340 0.000 0.000 0.054 28 L C 1.613 178.409 176.870 -0.124 0.000 4.310 28 L CA 1.983 56.755 54.840 -0.114 0.000 0.731 28 L CB -1.468 40.547 42.059 -0.074 0.000 3.468 28 L HN 0.302 nan 8.230 nan 0.000 0.685 29 V N -2.127 117.717 119.914 -0.117 0.000 3.612 29 V HA 0.079 4.199 4.120 0.000 0.000 0.268 29 V C 2.081 178.118 176.094 -0.094 0.000 1.365 29 V CA 0.855 63.101 62.300 -0.090 0.000 1.044 29 V CB 0.422 32.208 31.823 -0.061 0.000 0.820 29 V HN 0.307 nan 8.190 nan 0.000 0.444 30 R N 1.490 121.907 120.500 -0.137 0.000 2.133 30 R HA -0.175 4.165 4.340 0.000 0.000 0.245 30 R C 0.569 176.862 176.300 -0.012 0.000 1.137 30 R CA 2.208 58.252 56.100 -0.093 0.000 0.947 30 R CB -0.253 29.970 30.300 -0.127 0.000 0.865 30 R HN 0.920 nan 8.270 nan 0.000 0.437 31 H N -2.377 116.692 119.070 -0.003 0.000 3.287 31 H HA 0.144 4.700 4.556 0.000 0.000 0.329 31 H C -0.218 175.105 175.328 -0.010 0.000 1.130 31 H CA -0.660 55.389 56.048 0.001 0.000 1.593 31 H CB 0.634 30.402 29.762 0.010 0.000 1.916 31 H HN 0.074 nan 8.280 nan 0.000 0.503 32 E N 3.901 124.092 120.200 -0.015 0.000 2.515 32 E HA -0.072 4.278 4.350 0.000 0.000 0.201 32 E C -0.005 176.549 176.600 -0.077 0.000 1.071 32 E CA 0.172 56.523 56.400 -0.081 0.000 0.880 32 E CB 0.078 29.721 29.700 -0.096 0.000 0.828 32 E HN 0.765 nan 8.360 nan 0.000 0.540 33 I N 2.115 122.741 120.570 0.093 0.000 2.455 33 I HA 0.083 4.253 4.170 0.000 0.000 0.303 33 I C -0.314 175.902 176.117 0.166 0.000 1.180 33 I CA -0.118 61.302 61.300 0.201 0.000 1.469 33 I CB -0.424 37.736 38.000 0.268 0.000 1.480 33 I HN -0.086 nan 8.210 nan 0.000 0.669 34 I N 6.819 127.404 120.570 0.025 0.000 2.439 34 I HA 0.200 4.370 4.170 0.000 0.000 0.285 34 I C 0.585 176.762 176.117 0.100 0.000 1.021 34 I CA -0.131 61.200 61.300 0.053 0.000 1.091 34 I CB 1.535 39.530 38.000 -0.009 0.000 1.242 34 I HN 0.457 nan 8.210 nan 0.000 0.439 35 K N 2.108 122.605 120.400 0.161 0.000 2.562 35 K HA 0.276 4.596 4.320 0.000 0.000 0.201 35 K C 0.494 177.149 176.600 0.092 0.000 1.131 35 K CA -0.396 56.007 56.287 0.193 0.000 1.059 35 K CB 0.547 33.172 32.500 0.208 0.000 0.913 35 K HN 0.426 nan 8.250 nan 0.000 0.563 36 T N 1.379 115.971 114.554 0.063 0.000 2.663 36 T HA -0.065 4.285 4.350 0.000 0.000 0.325 36 T C 0.049 174.769 174.700 0.033 0.000 1.059 36 T CA 0.543 62.667 62.100 0.040 0.000 1.039 36 T CB 0.638 69.522 68.868 0.027 0.000 0.996 36 T HN 0.309 nan 8.240 nan 0.000 0.539 37 T N 2.184 116.756 114.554 0.030 0.000 2.928 37 T HA 0.061 4.411 4.350 0.000 0.000 0.305 37 T C 1.363 176.075 174.700 0.019 0.000 1.035 37 T CA -0.355 61.763 62.100 0.031 0.000 1.145 37 T CB 0.055 68.948 68.868 0.043 0.000 0.963 37 T HN 0.500 nan 8.240 nan 0.000 0.545 38 L N 7.585 128.817 121.223 0.015 0.000 2.083 38 L HA 0.140 4.481 4.340 0.000 0.000 0.209 38 L C -0.851 176.021 176.870 0.003 0.000 1.083 38 L CA 1.687 56.529 54.840 0.003 0.000 0.752 38 L CB -1.060 40.995 42.059 -0.006 0.000 0.899 38 L HN 0.562 nan 8.230 nan 0.000 0.433 39 P HA -0.227 nan 4.420 nan 0.000 0.218 39 P C 0.802 178.101 177.300 -0.002 0.000 1.146 39 P CA 1.991 65.098 63.100 0.010 0.000 0.820 39 P CB -0.021 31.692 31.700 0.022 0.000 0.778 40 K N -3.050 117.346 120.400 -0.008 0.000 2.462 40 K HA 0.354 4.674 4.320 0.000 0.000 0.201 40 K C 2.060 178.637 176.600 -0.038 0.000 1.268 40 K CA 0.449 56.721 56.287 -0.025 0.000 0.933 40 K CB -0.814 31.673 32.500 -0.021 0.000 1.162 40 K HN -0.178 nan 8.250 nan 0.000 0.527 41 A N 3.683 126.488 122.820 -0.026 0.000 1.954 41 A HA -0.334 3.986 4.320 0.000 0.000 0.222 41 A C 2.172 179.731 177.584 -0.041 0.000 1.199 41 A CA 2.760 54.779 52.037 -0.030 0.000 0.657 41 A CB -0.874 18.119 19.000 -0.012 0.000 0.823 41 A HN 0.613 nan 8.150 nan 0.000 0.463 42 K N -0.305 120.075 120.400 -0.034 0.000 2.160 42 K HA -0.230 4.090 4.320 0.000 0.000 0.206 42 K C 1.837 178.411 176.600 -0.044 0.000 1.047 42 K CA 1.795 58.062 56.287 -0.033 0.000 0.930 42 K CB -0.349 32.137 32.500 -0.023 0.000 0.720 42 K HN 0.652 nan 8.250 nan 0.000 0.450 43 E N 1.110 121.273 120.200 -0.062 0.000 2.106 43 E HA -0.155 4.195 4.350 0.000 0.000 0.192 43 E C 2.064 178.601 176.600 -0.106 0.000 0.984 43 E CA 0.524 56.871 56.400 -0.088 0.000 0.806 43 E CB -0.001 29.621 29.700 -0.129 0.000 0.750 43 E HN 0.363 nan 8.360 nan 0.000 0.458 44 L N 2.323 123.483 121.223 -0.105 0.000 1.990 44 L HA -0.240 4.100 4.340 0.000 0.000 0.213 44 L C 2.514 179.344 176.870 -0.066 0.000 1.072 44 L CA 2.636 57.416 54.840 -0.101 0.000 0.755 44 L CB -1.061 40.946 42.059 -0.086 0.000 0.889 44 L HN 0.255 nan 8.230 nan 0.000 0.432 45 R N -0.619 119.849 120.500 -0.053 0.000 2.226 45 R HA -0.201 4.139 4.340 0.000 0.000 0.246 45 R C 1.924 178.213 176.300 -0.019 0.000 1.161 45 R CA 1.260 57.337 56.100 -0.038 0.000 0.997 45 R CB -0.650 29.628 30.300 -0.037 0.000 0.870 45 R HN 0.257 nan 8.270 nan 0.000 0.465 46 R N 0.772 121.263 120.500 -0.015 0.000 2.276 46 R HA 0.048 4.388 4.340 0.000 0.000 0.203 46 R C 1.326 177.638 176.300 0.020 0.000 1.017 46 R CA 0.588 56.691 56.100 0.005 0.000 1.010 46 R CB 0.042 30.348 30.300 0.010 0.000 0.900 46 R HN 0.259 nan 8.270 nan 0.000 0.469 47 V N 0.262 120.186 119.914 0.017 0.000 3.376 47 V HA 0.070 4.190 4.120 0.000 0.000 0.313 47 V C 0.842 176.943 176.094 0.012 0.000 1.393 47 V CA 0.218 62.538 62.300 0.033 0.000 1.125 47 V CB 0.541 32.410 31.823 0.076 0.000 1.037 47 V HN -0.070 nan 8.190 nan 0.000 0.440 48 V N -1.453 118.461 119.914 0.000 0.000 3.658 48 V HA 0.156 4.276 4.120 0.000 0.000 0.197 48 V C 2.034 178.133 176.094 0.008 0.000 1.295 48 V CA 0.561 62.858 62.300 -0.005 0.000 1.298 48 V CB -0.328 31.485 31.823 -0.016 0.000 1.347 48 V HN 0.304 nan 8.190 nan 0.000 0.548 49 E N 1.657 121.867 120.200 0.017 0.000 2.065 49 E HA -0.200 4.150 4.350 0.000 0.000 0.201 49 E C -0.614 176.009 176.600 0.039 0.000 1.016 49 E CA 2.208 58.633 56.400 0.042 0.000 0.818 49 E CB -1.182 28.537 29.700 0.031 0.000 0.749 49 E HN 0.532 nan 8.360 nan 0.000 0.453 50 P HA -0.084 nan 4.420 nan 0.000 0.237 50 P C 1.119 178.426 177.300 0.012 0.000 1.178 50 P CA 1.093 64.206 63.100 0.022 0.000 0.766 50 P CB -0.003 31.708 31.700 0.019 0.000 0.876 51 L N -5.562 115.663 121.223 0.003 0.000 2.948 51 L HA 0.357 4.697 4.340 0.000 0.000 0.259 51 L C 1.941 178.791 176.870 -0.032 0.000 1.136 51 L CA 0.253 55.083 54.840 -0.016 0.000 0.959 51 L CB -1.049 40.997 42.059 -0.021 0.000 1.370 51 L HN -0.296 nan 8.230 nan 0.000 0.552 52 I N 1.479 122.032 120.570 -0.028 0.000 2.394 52 I HA -0.181 3.990 4.170 0.000 0.000 0.251 52 I C 1.656 177.724 176.117 -0.081 0.000 1.136 52 I CA 1.677 62.946 61.300 -0.051 0.000 1.425 52 I CB -0.311 37.668 38.000 -0.034 0.000 1.079 52 I HN 0.429 nan 8.210 nan 0.000 0.425 53 T N 1.831 116.345 114.554 -0.067 0.000 2.897 53 T HA -0.140 4.210 4.350 0.000 0.000 0.271 53 T C 1.657 176.323 174.700 -0.057 0.000 1.084 53 T CA 0.693 62.748 62.100 -0.076 0.000 1.123 53 T CB -0.309 68.545 68.868 -0.024 0.000 0.865 53 T HN 0.173 nan 8.240 nan 0.000 0.496 54 L N 1.145 122.341 121.223 -0.045 0.000 2.633 54 L HA 0.215 4.555 4.340 0.000 0.000 0.235 54 L C 2.430 179.279 176.870 -0.034 0.000 1.163 54 L CA 0.230 55.047 54.840 -0.037 0.000 0.859 54 L CB -1.174 40.861 42.059 -0.040 0.000 0.973 54 L HN 0.240 nan 8.230 nan 0.000 0.451 55 A N -0.942 121.858 122.820 -0.035 0.000 2.272 55 A HA -0.190 4.130 4.320 0.000 0.000 0.213 55 A C 2.254 179.851 177.584 0.023 0.000 1.183 55 A CA 0.925 52.961 52.037 -0.003 0.000 0.719 55 A CB -0.612 18.381 19.000 -0.011 0.000 0.771 55 A HN 0.379 nan 8.150 nan 0.000 0.484 56 K N -0.951 119.449 120.400 -0.001 0.000 2.442 56 K HA -0.058 4.262 4.320 0.000 0.000 0.198 56 K C 0.434 177.031 176.600 -0.006 0.000 1.044 56 K CA 1.125 57.412 56.287 0.000 0.000 0.948 56 K CB -0.052 32.441 32.500 -0.013 0.000 0.762 56 K HN 0.411 nan 8.250 nan 0.000 0.472 57 T N -0.530 114.013 114.554 -0.018 0.000 2.903 57 T HA 0.160 4.510 4.350 0.000 0.000 0.299 57 T C -1.705 172.951 174.700 -0.073 0.000 1.093 57 T CA -0.986 61.088 62.100 -0.043 0.000 1.002 57 T CB 1.823 70.671 68.868 -0.033 0.000 1.127 57 T HN -0.089 nan 8.240 nan 0.000 0.488 58 D N 0.328 120.660 120.400 -0.114 0.000 2.437 58 D HA 0.570 5.211 4.640 0.000 0.000 0.259 58 D C 0.954 177.197 176.300 -0.095 0.000 1.118 58 D CA 0.789 54.688 54.000 -0.167 0.000 1.017 58 D CB 1.441 42.095 40.800 -0.243 0.000 1.120 58 D HN 0.576 nan 8.370 nan 0.000 0.541 59 S N -1.448 114.202 115.700 -0.083 0.000 2.025 59 S HA -0.202 4.268 4.470 0.000 0.000 0.231 59 S C 0.119 174.723 174.600 0.007 0.000 1.075 59 S CA 1.644 59.823 58.200 -0.035 0.000 1.586 59 S CB -1.494 61.682 63.200 -0.040 0.000 2.055 59 S HN 0.986 nan 8.310 nan 0.000 0.569 60 V N -3.574 116.343 119.914 0.005 0.000 3.130 60 V HA 0.930 5.050 4.120 0.000 0.000 0.310 60 V C 1.335 177.443 176.094 0.022 0.000 1.158 60 V CA 0.006 62.327 62.300 0.036 0.000 1.029 60 V CB 0.783 32.619 31.823 0.021 0.000 1.057 60 V HN 1.719 nan 8.190 nan 0.000 0.436 61 A N 2.466 125.317 122.820 0.051 0.000 1.290 61 A HA -0.413 3.907 4.320 0.000 0.000 0.257 61 A C 1.619 179.127 177.584 -0.126 0.000 1.522 61 A CA 3.539 55.578 52.037 0.004 0.000 1.094 61 A CB -2.776 16.225 19.000 0.002 0.000 1.470 61 A HN 2.307 nan 8.150 nan 0.000 0.723 62 N N 0.507 119.138 118.700 -0.116 0.000 2.513 62 N HA -0.086 4.654 4.740 0.000 0.000 0.187 62 N C 1.063 176.417 175.510 -0.259 0.000 1.056 62 N CA 1.720 54.677 53.050 -0.155 0.000 0.907 62 N CB -0.465 37.974 38.487 -0.079 0.000 0.954 62 N HN 0.759 nan 8.380 nan 0.000 0.445 63 R N 0.380 120.681 120.500 -0.332 0.000 2.211 63 R HA -0.025 4.316 4.340 0.000 0.000 0.240 63 R C 1.966 177.577 176.300 -1.149 0.000 1.144 63 R CA 0.808 56.610 56.100 -0.496 0.000 0.992 63 R CB -0.458 29.735 30.300 -0.178 0.000 0.869 63 R HN 0.355 nan 8.270 nan 0.000 0.462 64 R N 0.523 120.106 120.500 -1.528 0.000 2.261 64 R HA -0.168 4.172 4.340 0.000 0.000 0.236 64 R C 1.647 177.702 176.300 -0.409 0.000 1.141 64 R CA 0.982 56.422 56.100 -1.101 0.000 1.001 64 R CB -0.305 29.684 30.300 -0.518 0.000 0.866 64 R HN 0.201 nan 8.270 nan 0.000 0.468 65 L N -0.588 120.451 121.223 -0.306 0.000 2.265 65 L HA -0.053 4.288 4.340 0.000 0.000 0.215 65 L C 1.580 178.399 176.870 -0.085 0.000 1.117 65 L CA 2.079 56.833 54.840 -0.143 0.000 0.782 65 L CB 0.029 42.017 42.059 -0.118 0.000 0.914 65 L HN 0.203 nan 8.230 nan 0.000 0.441 66 A N -2.495 120.269 122.820 -0.094 0.000 2.498 66 A HA 0.255 4.575 4.320 0.000 0.000 0.238 66 A C 0.688 178.350 177.584 0.130 0.000 1.225 66 A CA -0.535 51.510 52.037 0.014 0.000 0.978 66 A CB -0.396 18.616 19.000 0.019 0.000 1.142 66 A HN 0.188 nan 8.150 nan 0.000 0.552 67 F N 0.890 120.847 119.950 0.013 0.000 2.539 67 F HA 0.122 4.649 4.527 0.000 0.000 0.393 67 F C 1.757 177.562 175.800 0.008 0.000 1.032 67 F CA 0.376 58.381 58.000 0.009 0.000 1.120 67 F CB 0.390 39.394 39.000 0.007 0.000 1.014 67 F HN 0.551 nan 8.300 nan 0.000 0.546 68 A N 3.007 125.931 122.820 0.173 0.000 4.411 68 A HA -0.384 3.936 4.320 0.000 0.000 0.252 68 A C 2.081 179.711 177.584 0.077 0.000 0.659 68 A CA 2.005 54.093 52.037 0.085 0.000 1.147 68 A CB -1.602 17.426 19.000 0.047 0.000 1.142 68 A HN 0.831 nan 8.150 nan 0.000 0.682 69 R N -0.275 120.279 120.500 0.091 0.000 2.096 69 R HA -0.006 4.334 4.340 0.000 0.000 0.235 69 R C 0.877 177.212 176.300 0.057 0.000 1.127 69 R CA 1.955 58.097 56.100 0.071 0.000 0.968 69 R CB -0.071 30.273 30.300 0.073 0.000 0.861 69 R HN 0.737 nan 8.270 nan 0.000 0.440 70 T N -1.502 113.086 114.554 0.056 0.000 2.916 70 T HA 0.197 4.547 4.350 0.000 0.000 0.305 70 T C 0.253 174.980 174.700 0.044 0.000 1.119 70 T CA -0.818 61.309 62.100 0.044 0.000 1.008 70 T CB 1.800 70.687 68.868 0.032 0.000 1.129 70 T HN 0.191 nan 8.240 nan 0.000 0.480 71 R N 1.481 122.004 120.500 0.038 0.000 2.127 71 R HA -0.057 4.283 4.340 0.000 0.000 0.238 71 R C -0.099 176.221 176.300 0.033 0.000 1.134 71 R CA 1.782 57.903 56.100 0.034 0.000 0.975 71 R CB 0.041 30.359 30.300 0.031 0.000 0.865 71 R HN 0.581 nan 8.270 nan 0.000 0.447 72 D N 0.267 120.685 120.400 0.031 0.000 2.615 72 D HA 0.003 4.643 4.640 0.000 0.000 0.236 72 D C 0.269 176.584 176.300 0.025 0.000 1.233 72 D CA -0.048 53.968 54.000 0.027 0.000 0.829 72 D CB 0.041 40.856 40.800 0.026 0.000 1.024 72 D HN 0.425 nan 8.370 nan 0.000 0.490 73 N N 1.102 119.823 118.700 0.034 0.000 2.405 73 N HA -0.278 4.462 4.740 0.000 0.000 0.189 73 N C 1.352 176.886 175.510 0.039 0.000 1.021 73 N CA 0.906 53.979 53.050 0.039 0.000 0.891 73 N CB -0.584 37.939 38.487 0.059 0.000 0.955 73 N HN 0.415 nan 8.380 nan 0.000 0.443 74 E N 1.391 121.613 120.200 0.036 0.000 2.394 74 E HA -0.263 4.087 4.350 0.000 0.000 0.202 74 E C 1.703 178.315 176.600 0.019 0.000 1.029 74 E CA 1.164 57.585 56.400 0.036 0.000 0.855 74 E CB -0.837 28.881 29.700 0.030 0.000 0.770 74 E HN 0.872 nan 8.360 nan 0.000 0.527 75 I N -1.580 118.994 120.570 0.007 0.000 2.908 75 I HA -0.211 3.959 4.170 0.000 0.000 0.271 75 I C 2.191 178.303 176.117 -0.008 0.000 1.275 75 I CA 0.611 61.903 61.300 -0.013 0.000 1.446 75 I CB -0.249 37.738 38.000 -0.023 0.000 1.092 75 I HN 0.026 nan 8.210 nan 0.000 0.482 76 V N 1.903 121.836 119.914 0.033 0.000 2.392 76 V HA -0.293 3.827 4.120 0.000 0.000 0.249 76 V C 2.885 179.008 176.094 0.048 0.000 1.059 76 V CA 2.148 64.503 62.300 0.092 0.000 1.051 76 V CB -0.500 31.421 31.823 0.164 0.000 0.658 76 V HN 0.656 nan 8.190 nan 0.000 0.455 77 A N -0.432 122.361 122.820 -0.044 0.000 1.902 77 A HA -0.242 4.078 4.320 0.000 0.000 0.217 77 A C 2.188 179.374 177.584 -0.665 0.000 1.181 77 A CA 2.045 53.894 52.037 -0.313 0.000 0.623 77 A CB -0.521 18.401 19.000 -0.130 0.000 0.818 77 A HN 0.619 nan 8.150 nan 0.000 0.443 78 K N -0.214 119.973 120.400 -0.355 0.000 2.362 78 K HA 0.064 4.384 4.320 0.000 0.000 0.200 78 K C 1.659 178.081 176.600 -0.296 0.000 1.046 78 K CA 0.695 56.800 56.287 -0.304 0.000 0.952 78 K CB -0.287 32.120 32.500 -0.155 0.000 0.753 78 K HN 0.489 nan 8.250 nan 0.000 0.466 79 L N 0.196 121.263 121.223 -0.260 0.000 1.961 79 L HA -0.164 4.176 4.340 0.000 0.000 0.210 79 L C 2.368 179.203 176.870 -0.057 0.000 1.072 79 L CA 1.611 56.382 54.840 -0.115 0.000 0.749 79 L CB -0.786 41.272 42.059 -0.003 0.000 0.889 79 L HN 0.206 nan 8.230 nan 0.000 0.432 80 F N -0.534 119.392 119.950 -0.040 0.000 2.269 80 F HA -0.075 4.452 4.527 0.000 0.000 0.301 80 F C 2.124 177.910 175.800 -0.024 0.000 1.082 80 F CA 0.774 58.754 58.000 -0.033 0.000 1.360 80 F CB -0.829 38.156 39.000 -0.025 0.000 1.041 80 F HN 0.083 nan 8.300 nan 0.000 0.512 81 N N 0.828 119.387 118.700 -0.237 0.000 2.245 81 N HA -0.049 4.691 4.740 0.000 0.000 0.185 81 N C 1.204 176.668 175.510 -0.077 0.000 1.036 81 N CA 1.714 54.685 53.050 -0.131 0.000 0.857 81 N CB -0.158 38.197 38.487 -0.220 0.000 1.015 81 N HN 0.662 nan 8.380 nan 0.000 0.436 82 E N -0.656 119.483 120.200 -0.101 0.000 2.671 82 E HA 0.163 4.513 4.350 0.000 0.000 0.204 82 E C 1.403 177.988 176.600 -0.024 0.000 0.940 82 E CA -0.070 56.304 56.400 -0.044 0.000 1.328 82 E CB -0.415 29.264 29.700 -0.035 0.000 1.214 82 E HN -0.005 nan 8.360 nan 0.000 0.624 83 L N 1.539 122.728 121.223 -0.056 0.000 1.943 83 L HA -0.010 4.330 4.340 0.000 0.000 0.215 83 L C 1.186 178.059 176.870 0.005 0.000 1.074 83 L CA 2.606 57.430 54.840 -0.027 0.000 0.759 83 L CB -0.348 41.671 42.059 -0.067 0.000 0.888 83 L HN 0.466 nan 8.230 nan 0.000 0.433 84 G N -3.089 105.574 108.800 -0.228 0.000 2.280 84 G HA2 -0.138 3.822 3.960 0.000 0.000 0.277 84 G HA3 -0.138 3.822 3.960 0.000 0.000 0.277 84 G C -2.419 172.424 174.900 -0.095 0.000 1.288 84 G CA -0.229 44.761 45.100 -0.184 0.000 1.075 84 G HN 0.003 nan 8.290 nan 0.000 0.480 85 P HA 0.022 nan 4.420 nan 0.000 0.229 85 P C 1.694 179.019 177.300 0.042 0.000 1.150 85 P CA 0.856 63.958 63.100 0.003 0.000 0.765 85 P CB -0.077 31.628 31.700 0.009 0.000 0.783 86 R N -2.786 117.760 120.500 0.076 0.000 2.237 86 R HA -0.033 4.307 4.340 0.000 0.000 0.219 86 R C 1.591 178.002 176.300 0.186 0.000 1.080 86 R CA 0.884 57.048 56.100 0.106 0.000 0.995 86 R CB -0.348 30.015 30.300 0.104 0.000 0.875 86 R HN 0.285 nan 8.270 nan 0.000 0.462 87 F N -0.320 119.656 119.950 0.043 0.000 2.432 87 F HA 0.338 4.865 4.527 0.000 0.000 0.247 87 F C 1.071 176.888 175.800 0.030 0.000 0.972 87 F CA 0.697 58.742 58.000 0.075 0.000 1.083 87 F CB -0.299 38.826 39.000 0.209 0.000 1.285 87 F HN -0.059 nan 8.300 nan 0.000 0.693 88 A N 0.028 122.952 122.820 0.173 0.000 2.869 88 A HA -0.305 4.015 4.320 0.000 0.000 0.272 88 A C 1.592 179.109 177.584 -0.112 0.000 1.332 88 A CA 1.203 53.244 52.037 0.007 0.000 0.939 88 A CB -2.527 16.445 19.000 -0.046 0.000 1.018 88 A HN 0.395 nan 8.150 nan 0.000 0.696 89 S N -1.106 114.307 115.700 -0.478 0.000 2.650 89 S HA 0.191 4.661 4.470 0.000 0.000 0.219 89 S C 0.760 175.305 174.600 -0.092 0.000 0.960 89 S CA 0.344 58.244 58.200 -0.499 0.000 0.925 89 S CB -0.185 62.366 63.200 -1.083 0.000 0.775 89 S HN 0.650 nan 8.310 nan 0.000 0.525 90 R N -0.694 119.901 120.500 0.158 0.000 2.750 90 R HA 0.584 4.924 4.340 0.000 0.000 0.281 90 R C 0.654 177.022 176.300 0.113 0.000 0.972 90 R CA -0.186 56.010 56.100 0.159 0.000 0.912 90 R CB 1.407 31.856 30.300 0.249 0.000 1.187 90 R HN 0.106 nan 8.270 nan 0.000 0.464 91 A N 1.354 124.215 122.820 0.069 0.000 1.850 91 A HA 0.060 4.380 4.320 0.000 0.000 0.212 91 A C 1.538 179.150 177.584 0.047 0.000 1.208 91 A CA 1.458 53.521 52.037 0.042 0.000 0.609 91 A CB -0.468 18.547 19.000 0.025 0.000 0.860 91 A HN 0.782 nan 8.150 nan 0.000 0.448 92 G N -1.332 107.499 108.800 0.051 0.000 3.233 92 G HA2 0.461 4.421 3.960 0.000 0.000 0.234 92 G HA3 0.461 4.421 3.960 0.000 0.000 0.234 92 G C 0.449 175.386 174.900 0.061 0.000 1.137 92 G CA 0.706 45.834 45.100 0.046 0.000 0.763 92 G HN 0.854 nan 8.290 nan 0.000 0.549 93 G N -1.747 107.109 108.800 0.093 0.000 2.658 93 G HA2 0.493 4.453 3.960 0.000 0.000 0.292 93 G HA3 0.493 4.453 3.960 0.000 0.000 0.292 93 G C -0.875 174.152 174.900 0.211 0.000 1.320 93 G CA -0.661 44.504 45.100 0.108 0.000 0.933 93 G HN 0.082 nan 8.290 nan 0.000 0.476 94 Y N -0.981 119.315 120.300 -0.005 0.000 2.730 94 Y HA 0.370 4.920 4.550 0.000 0.000 0.298 94 Y C 0.427 176.262 175.900 -0.108 0.000 0.948 94 Y CA 0.560 58.637 58.100 -0.039 0.000 1.127 94 Y CB 1.261 39.707 38.460 -0.023 0.000 1.437 94 Y HN 0.796 nan 8.280 nan 0.000 0.589 95 T N 0.687 115.090 114.554 -0.252 0.000 2.843 95 T HA 0.667 5.017 4.350 0.000 0.000 0.302 95 T C -1.741 172.852 174.700 -0.179 0.000 1.232 95 T CA -0.542 61.378 62.100 -0.300 0.000 1.009 95 T CB 1.644 70.364 68.868 -0.247 0.000 1.254 95 T HN 0.189 nan 8.240 nan 0.000 0.504 96 R N 1.822 122.226 120.500 -0.161 0.000 2.744 96 R HA 0.579 4.919 4.340 0.000 0.000 0.279 96 R C 0.885 177.164 176.300 -0.035 0.000 0.977 96 R CA -0.813 55.233 56.100 -0.089 0.000 0.906 96 R CB 1.522 31.771 30.300 -0.084 0.000 1.197 96 R HN 0.517 nan 8.270 nan 0.000 0.463 97 I N 1.511 122.075 120.570 -0.011 0.000 2.500 97 I HA -0.134 4.036 4.170 0.000 0.000 0.252 97 I C 0.662 176.819 176.117 0.066 0.000 1.142 97 I CA 0.355 61.669 61.300 0.024 0.000 1.451 97 I CB 0.031 38.029 38.000 -0.002 0.000 1.093 97 I HN 0.522 nan 8.210 nan 0.000 0.430 98 L N 0.861 122.104 121.223 0.034 0.000 4.245 98 L HA -0.281 4.059 4.340 0.000 0.000 0.438 98 L C 0.907 177.765 176.870 -0.020 0.000 1.121 98 L CA 0.987 55.831 54.840 0.007 0.000 0.984 98 L CB -1.957 40.111 42.059 0.015 0.000 1.873 98 L HN 0.442 nan 8.230 nan 0.000 1.054 99 K N 0.574 120.962 120.400 -0.019 0.000 2.196 99 K HA -0.155 4.165 4.320 0.000 0.000 0.254 99 K C 1.409 177.964 176.600 -0.076 0.000 1.303 99 K CA 0.872 57.136 56.287 -0.039 0.000 1.306 99 K CB -0.319 32.155 32.500 -0.042 0.000 0.803 99 K HN 0.491 nan 8.250 nan 0.000 0.469 100 C N 2.449 121.700 119.300 -0.081 0.000 2.548 100 C HA 0.182 4.643 4.460 0.000 0.000 0.284 100 C C 1.149 176.050 174.990 -0.148 0.000 1.252 100 C CA 1.208 60.164 59.018 -0.103 0.000 1.725 100 C CB -0.663 27.018 27.740 -0.098 0.000 2.098 100 C HN 0.915 nan 8.230 nan 0.000 0.471 101 G N -1.773 106.919 108.800 -0.180 0.000 2.355 101 G HA2 0.392 4.352 3.960 0.000 0.000 0.296 101 G HA3 0.392 4.352 3.960 0.000 0.000 0.296 101 G C -1.105 173.671 174.900 -0.207 0.000 1.507 101 G CA -0.762 44.170 45.100 -0.280 0.000 0.823 101 G HN 0.220 nan 8.290 nan 0.000 0.569 102 F N 1.102 121.047 119.950 -0.007 0.000 2.549 102 F HA 0.132 4.659 4.527 0.000 0.000 0.400 102 F C 1.686 177.483 175.800 -0.006 0.000 1.011 102 F CA 0.166 58.163 58.000 -0.005 0.000 1.148 102 F CB 0.412 39.409 39.000 -0.004 0.000 0.993 102 F HN 0.386 nan 8.300 nan 0.000 0.540 103 R N 3.692 124.282 120.500 0.151 0.000 2.507 103 R HA 0.217 4.558 4.340 0.000 0.000 0.341 103 R C 1.151 177.509 176.300 0.096 0.000 0.960 103 R CA 0.792 56.949 56.100 0.095 0.000 1.032 103 R CB -0.249 30.091 30.300 0.066 0.000 0.933 103 R HN 1.006 nan 8.270 nan 0.000 0.418 104 A N 3.050 125.915 122.820 0.075 0.000 3.292 104 A HA -0.295 4.025 4.320 0.000 0.000 0.241 104 A C 1.271 178.876 177.584 0.034 0.000 0.569 104 A CA 1.851 53.916 52.037 0.046 0.000 1.149 104 A CB -2.068 16.949 19.000 0.028 0.000 1.321 104 A HN 1.512 nan 8.150 nan 0.000 0.679 105 G N -2.002 106.817 108.800 0.031 0.000 2.227 105 G HA2 -0.107 3.854 3.960 0.000 0.000 0.168 105 G HA3 -0.107 3.854 3.960 0.000 0.000 0.168 105 G C 0.550 175.414 174.900 -0.060 0.000 1.006 105 G CA 1.236 46.305 45.100 -0.052 0.000 0.684 105 G HN 1.086 nan 8.290 nan 0.000 0.489 106 D N 1.198 121.594 120.400 -0.007 0.000 2.084 106 D HA -0.032 4.608 4.640 0.000 0.000 0.196 106 D C 1.865 178.159 176.300 -0.009 0.000 0.985 106 D CA 2.258 56.255 54.000 -0.005 0.000 0.826 106 D CB 0.156 40.966 40.800 0.016 0.000 0.978 106 D HN 0.622 nan 8.370 nan 0.000 0.456 107 N N -0.845 117.869 118.700 0.023 0.000 3.481 107 N HA 0.349 5.089 4.740 0.000 0.000 0.239 107 N C -0.284 175.287 175.510 0.102 0.000 1.127 107 N CA 0.186 53.258 53.050 0.037 0.000 1.180 107 N CB 0.700 39.213 38.487 0.044 0.000 1.225 107 N HN 0.162 nan 8.380 nan 0.000 0.857 108 A N -0.694 122.256 122.820 0.217 0.000 2.568 108 A HA 0.736 5.056 4.320 0.000 0.000 0.291 108 A C -2.982 174.753 177.584 0.253 0.000 1.159 108 A CA -1.286 50.949 52.037 0.329 0.000 0.679 108 A CB 0.845 19.943 19.000 0.162 0.000 1.285 108 A HN 0.229 nan 8.150 nan 0.000 0.428 109 P HA 0.369 nan 4.420 nan 0.000 0.282 109 P C -0.428 176.853 177.300 -0.032 0.000 1.249 109 P CA -0.135 62.903 63.100 -0.103 0.000 0.806 109 P CB 0.547 32.082 31.700 -0.275 0.000 0.984 110 M N 1.420 121.001 119.600 -0.031 0.000 2.249 110 M HA 0.248 4.728 4.480 0.000 0.000 0.340 110 M C 0.856 177.154 176.300 -0.004 0.000 1.166 110 M CA 0.356 55.653 55.300 -0.005 0.000 1.115 110 M CB 0.344 32.940 32.600 -0.006 0.000 1.606 110 M HN 0.443 nan 8.290 nan 0.000 0.448 111 A N 3.030 125.869 122.820 0.032 0.000 2.420 111 A HA 0.815 5.135 4.320 0.000 0.000 0.291 111 A C -1.176 176.505 177.584 0.163 0.000 1.228 111 A CA -0.319 51.752 52.037 0.056 0.000 0.933 111 A CB 1.017 20.035 19.000 0.029 0.000 1.428 111 A HN 0.859 nan 8.150 nan 0.000 0.493 112 Y N -2.340 117.936 120.300 -0.040 0.000 2.818 112 Y HA 0.424 4.974 4.550 0.000 0.000 0.341 112 Y C -1.178 174.694 175.900 -0.048 0.000 1.283 112 Y CA -1.024 57.051 58.100 -0.041 0.000 1.075 112 Y CB 1.631 40.063 38.460 -0.046 0.000 1.370 112 Y HN 0.654 nan 8.280 nan 0.000 0.448 113 I N 1.606 121.781 120.570 -0.657 0.000 2.933 113 I HA 0.364 4.534 4.170 0.000 0.000 0.306 113 I C -1.055 174.748 176.117 -0.522 0.000 1.516 113 I CA -0.350 60.658 61.300 -0.488 0.000 0.819 113 I CB 0.257 38.042 38.000 -0.358 0.000 2.085 113 I HN 0.521 nan 8.210 nan 0.000 0.621 114 E N 3.340 123.408 120.200 -0.219 0.000 2.290 114 E HA 0.431 4.781 4.350 0.000 0.000 0.277 114 E C -0.008 176.466 176.600 -0.209 0.000 1.035 114 E CA -0.406 55.952 56.400 -0.070 0.000 0.873 114 E CB 0.880 30.667 29.700 0.145 0.000 1.029 114 E HN 0.532 nan 8.360 nan 0.000 0.419 115 L N 2.752 123.792 121.223 -0.305 0.000 2.483 115 L HA 0.090 4.430 4.340 0.000 0.000 0.277 115 L C 1.051 177.568 176.870 -0.589 0.000 1.248 115 L CA 0.115 54.586 54.840 -0.614 0.000 0.825 115 L CB -0.289 41.422 42.059 -0.580 0.000 1.096 115 L HN 0.398 nan 8.230 nan 0.000 0.512 116 V N -0.025 119.356 119.914 -0.889 0.000 3.633 116 V HA 0.024 4.144 4.120 0.000 0.000 0.283 116 V C 1.275 176.849 176.094 -0.866 0.000 1.305 116 V CA 0.630 62.465 62.300 -0.774 0.000 1.153 116 V CB -0.681 30.686 31.823 -0.759 0.000 0.950 116 V HN 1.006 nan 8.190 nan 0.000 0.432 117 D N 1.185 121.208 120.400 -0.628 0.000 2.358 117 D HA -0.013 4.628 4.640 0.000 0.000 0.241 117 D C 0.574 176.802 176.300 -0.121 0.000 1.094 117 D CA 0.277 54.146 54.000 -0.218 0.000 0.907 117 D CB 0.020 40.822 40.800 0.004 0.000 0.893 117 D HN 0.265 nan 8.370 nan 0.000 0.528 118 R N 0.205 120.605 120.500 -0.166 0.000 2.480 118 R HA 0.336 4.676 4.340 0.000 0.000 0.306 118 R C 0.182 176.433 176.300 -0.083 0.000 0.958 118 R CA -0.501 55.545 56.100 -0.090 0.000 0.861 118 R CB 1.555 31.807 30.300 -0.080 0.000 1.171 118 R HN 0.062 nan 8.270 nan 0.000 0.445 119 S N 0.329 116.010 115.700 -0.032 0.000 2.690 119 S HA 0.118 4.588 4.470 0.000 0.000 0.285 119 S C 1.258 175.852 174.600 -0.010 0.000 1.135 119 S CA -0.529 57.668 58.200 -0.005 0.000 1.020 119 S CB 0.906 64.120 63.200 0.023 0.000 1.159 119 S HN 0.619 nan 8.310 nan 0.000 0.534 120 E N 0.670 120.872 120.200 0.002 0.000 2.187 120 E HA -0.235 4.115 4.350 0.000 0.000 0.199 120 E C 0.399 176.995 176.600 -0.005 0.000 1.004 120 E CA 1.074 57.474 56.400 -0.001 0.000 0.813 120 E CB -0.534 29.169 29.700 0.006 0.000 0.736 120 E HN 0.657 nan 8.360 nan 0.000 0.468 121 K N 0.202 120.600 120.400 -0.003 0.000 2.156 121 K HA 0.494 4.815 4.320 0.000 0.000 0.271 121 K C 0.423 177.018 176.600 -0.008 0.000 0.995 121 K CA 0.106 56.391 56.287 -0.004 0.000 0.890 121 K CB 1.833 34.333 32.500 0.001 0.000 1.073 121 K HN -0.012 nan 8.250 nan 0.000 0.454 122 A N 2.948 125.762 122.820 -0.011 0.000 2.272 122 A HA -0.196 4.124 4.320 0.000 0.000 0.213 122 A C 1.027 178.606 177.584 -0.008 0.000 1.183 122 A CA 1.412 53.441 52.037 -0.012 0.000 0.719 122 A CB -1.074 17.918 19.000 -0.014 0.000 0.771 122 A HN 1.101 nan 8.150 nan 0.000 0.484 123 E N -3.003 117.194 120.200 -0.004 0.000 3.049 123 E HA -0.375 3.975 4.350 0.000 0.000 0.272 123 E C 0.911 177.511 176.600 -0.001 0.000 1.051 123 E CA 1.078 57.478 56.400 -0.001 0.000 0.813 123 E CB -2.266 27.435 29.700 0.002 0.000 1.409 123 E HN 0.998 nan 8.360 nan 0.000 0.454 124 A N 0.974 123.792 122.820 -0.004 0.000 2.131 124 A HA 0.153 4.473 4.320 0.000 0.000 0.220 124 A C 2.496 180.079 177.584 -0.002 0.000 1.158 124 A CA 1.798 53.833 52.037 -0.004 0.000 0.665 124 A CB -0.588 18.409 19.000 -0.006 0.000 0.795 124 A HN 0.961 nan 8.150 nan 0.000 0.460 125 A N -0.778 122.041 122.820 -0.001 0.000 2.259 125 A HA 0.255 4.575 4.320 0.000 0.000 0.212 125 A C 2.083 179.668 177.584 0.001 0.000 1.178 125 A CA 1.562 53.599 52.037 0.000 0.000 0.734 125 A CB -0.553 18.448 19.000 0.001 0.000 0.774 125 A HN 0.950 nan 8.150 nan 0.000 0.481 126 A N -0.436 122.385 122.820 0.002 0.000 1.997 126 A HA 0.181 4.501 4.320 0.000 0.000 0.212 126 A C 1.004 178.589 177.584 0.002 0.000 1.178 126 A CA 0.127 52.166 52.037 0.003 0.000 0.698 126 A CB -0.199 18.804 19.000 0.004 0.000 0.842 126 A HN 0.593 nan 8.150 nan 0.000 0.458 127 E N 0.000 120.200 120.200 0.001 0.000 2.725 127 E HA 0.000 4.350 4.350 0.000 0.000 0.291 127 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 127 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 127 E HN 0.000 nan 8.360 nan 0.000 0.440