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 1s7w_1_B DATA FIRST_RESID 1 DATA SEQUENCE IQKTPQIQVY SRHPPENGKP NILNcYVTQF HPPHIEIQML KNGKKIPKVE DATA SEQUENCE MSDMSFSKDW SFYILAHTEF TPTETDTYAc RVKHDSMAEP KTVYWDRD 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.209 176.117 0.153 0.000 1.063 1 I CA 0.000 61.346 61.300 0.077 0.000 1.566 1 I CB 0.000 38.023 38.000 0.037 0.000 1.214 2 Q N 4.444 124.350 119.800 0.175 0.000 2.293 2 Q HA 0.402 4.740 4.340 -0.004 0.000 0.251 2 Q C -1.288 174.846 176.000 0.222 0.000 0.930 2 Q CA -0.421 55.538 55.803 0.259 0.000 0.893 2 Q CB 1.219 30.091 28.738 0.224 0.000 1.215 2 Q HN 0.352 nan 8.270 nan 0.000 0.425 3 K N 1.315 121.886 120.400 0.285 0.000 2.376 3 K HA 0.278 4.596 4.320 -0.004 0.000 0.257 3 K C -0.368 176.331 176.600 0.164 0.000 0.939 3 K CA -0.467 55.938 56.287 0.197 0.000 0.809 3 K CB 1.914 34.528 32.500 0.190 0.000 1.121 3 K HN 0.644 nan 8.250 nan 0.000 0.425 4 T N 2.290 116.908 114.554 0.107 0.000 2.869 4 T HA 0.306 4.654 4.350 -0.004 0.000 0.295 4 T C -2.236 172.482 174.700 0.030 0.000 0.987 4 T CA -1.718 60.415 62.100 0.055 0.000 1.109 4 T CB 0.555 69.460 68.868 0.062 0.000 0.932 4 T HN 0.263 nan 8.240 nan 0.000 0.518 5 P HA 0.220 nan 4.420 nan 0.000 0.275 5 P C -0.859 176.450 177.300 0.015 0.000 1.227 5 P CA -0.397 62.704 63.100 0.001 0.000 0.781 5 P CB 0.654 32.234 31.700 -0.199 0.000 0.906 6 Q N 2.202 122.027 119.800 0.042 0.000 2.282 6 Q HA 0.572 4.910 4.340 -0.004 0.000 0.260 6 Q C -0.143 175.868 176.000 0.018 0.000 0.964 6 Q CA -0.510 55.308 55.803 0.026 0.000 0.880 6 Q CB 1.947 30.697 28.738 0.020 0.000 1.286 6 Q HN 0.484 nan 8.270 nan 0.000 0.445 7 I N 1.595 122.188 120.570 0.038 0.000 2.533 7 I HA 0.325 4.493 4.170 -0.004 0.000 0.290 7 I C -0.296 175.896 176.117 0.126 0.000 1.056 7 I CA -0.587 60.751 61.300 0.064 0.000 1.057 7 I CB 2.058 40.080 38.000 0.036 0.000 1.240 7 I HN 0.274 nan 8.210 nan 0.000 0.423 8 Q N 4.646 124.579 119.800 0.221 0.000 2.375 8 Q HA 0.718 5.056 4.340 -0.004 0.000 0.271 8 Q C -1.448 174.787 176.000 0.391 0.000 1.074 8 Q CA -0.921 55.074 55.803 0.319 0.000 0.808 8 Q CB 3.669 32.624 28.738 0.361 0.000 1.327 8 Q HN 0.394 nan 8.270 nan 0.000 0.441 9 V N 3.030 123.171 119.914 0.378 0.000 2.588 9 V HA 0.638 4.756 4.120 -0.004 0.000 0.304 9 V C -1.236 175.141 176.094 0.471 0.000 1.042 9 V CA -0.745 61.715 62.300 0.267 0.000 0.877 9 V CB 0.871 32.809 31.823 0.192 0.000 0.996 9 V HN 0.776 nan 8.190 nan 0.000 0.425 10 Y N 1.362 121.743 120.300 0.135 0.000 2.702 10 Y HA 0.735 5.282 4.550 -0.005 0.000 0.336 10 Y C -0.369 175.502 175.900 -0.049 0.000 1.203 10 Y CA -1.256 56.974 58.100 0.217 0.000 1.072 10 Y CB 0.835 39.396 38.460 0.169 0.000 1.327 10 Y HN 0.585 nan 8.280 nan 0.000 0.456 11 S N 1.214 116.987 115.700 0.121 0.000 2.617 11 S HA 0.443 4.911 4.470 -0.004 0.000 0.283 11 S C 0.808 175.416 174.600 0.014 0.000 1.189 11 S CA -0.482 57.685 58.200 -0.054 0.000 1.036 11 S CB 2.147 65.449 63.200 0.170 0.000 1.014 11 S HN 1.030 nan 8.310 nan 0.000 0.522 12 R N 0.673 121.092 120.500 -0.134 0.000 2.075 12 R HA -0.042 4.295 4.340 -0.004 0.000 0.232 12 R C 0.155 176.277 176.300 -0.296 0.000 1.126 12 R CA 1.151 57.099 56.100 -0.253 0.000 0.963 12 R CB -0.164 29.867 30.300 -0.447 0.000 0.858 12 R HN 0.780 nan 8.270 nan 0.000 0.435 13 H N -0.511 118.603 119.070 0.073 0.000 2.651 13 H HA 0.335 4.891 4.556 -0.000 0.000 0.353 13 H C -2.322 173.072 175.328 0.110 0.000 1.178 13 H CA -2.886 53.204 56.048 0.070 0.000 1.224 13 H CB 0.995 30.778 29.762 0.035 0.000 1.702 13 H HN 0.006 nan 8.280 nan 0.000 0.550 14 P HA 0.009 nan 4.420 nan 0.000 0.260 14 P C -2.332 175.079 177.300 0.185 0.000 1.185 14 P CA -0.667 62.543 63.100 0.183 0.000 0.763 14 P CB -0.257 31.517 31.700 0.124 0.000 0.776 15 P HA 0.177 nan 4.420 nan 0.000 0.275 15 P C -0.722 176.666 177.300 0.146 0.000 1.227 15 P CA 0.063 63.308 63.100 0.242 0.000 0.781 15 P CB 1.142 33.149 31.700 0.512 0.000 0.906 16 E N 1.598 121.846 120.200 0.080 0.000 2.278 16 E HA 0.257 4.605 4.350 -0.004 0.000 0.272 16 E C -0.678 175.934 176.600 0.019 0.000 0.890 16 E CA -0.954 55.474 56.400 0.047 0.000 0.770 16 E CB 1.101 30.814 29.700 0.022 0.000 1.212 16 E HN 0.320 nan 8.360 nan 0.000 0.415 17 N N 1.241 119.962 118.700 0.036 0.000 2.412 17 N HA 0.101 4.839 4.740 -0.004 0.000 0.258 17 N C 1.028 176.535 175.510 -0.005 0.000 1.236 17 N CA 1.552 54.617 53.050 0.026 0.000 0.882 17 N CB 1.008 39.521 38.487 0.043 0.000 1.066 17 N HN 0.946 nan 8.380 nan 0.000 0.465 18 G N 1.353 110.137 108.800 -0.027 0.000 2.194 18 G HA2 -0.252 3.705 3.960 -0.004 0.000 0.236 18 G HA3 -0.252 3.705 3.960 -0.004 0.000 0.236 18 G C 0.039 174.903 174.900 -0.059 0.000 0.987 18 G CA -0.168 44.912 45.100 -0.033 0.000 0.635 18 G HN 0.514 nan 8.290 nan 0.000 0.520 19 K N 1.561 121.909 120.400 -0.087 0.000 2.293 19 K HA 0.433 4.750 4.320 -0.004 0.000 0.267 19 K C -2.560 173.947 176.600 -0.155 0.000 1.010 19 K CA -1.908 54.323 56.287 -0.094 0.000 0.875 19 K CB 1.929 34.388 32.500 -0.069 0.000 1.106 19 K HN -0.001 nan 8.250 nan 0.000 0.450 20 P HA -0.068 nan 4.420 nan 0.000 0.264 20 P C -0.487 176.745 177.300 -0.114 0.000 1.179 20 P CA 0.410 63.434 63.100 -0.127 0.000 0.763 20 P CB 0.495 32.162 31.700 -0.056 0.000 0.806 21 N N 1.750 120.374 118.700 -0.127 0.000 3.344 21 N HA 0.467 5.205 4.740 -0.004 0.000 0.296 21 N C -1.817 173.797 175.510 0.174 0.000 1.571 21 N CA -0.386 52.672 53.050 0.014 0.000 0.844 21 N CB 1.276 39.684 38.487 -0.131 0.000 1.718 21 N HN 0.019 nan 8.380 nan 0.000 0.589 22 I N 2.063 122.751 120.570 0.196 0.000 2.533 22 I HA 0.393 4.561 4.170 -0.004 0.000 0.290 22 I C -0.731 175.304 176.117 -0.136 0.000 1.056 22 I CA -0.577 60.769 61.300 0.077 0.000 1.057 22 I CB 1.481 39.453 38.000 -0.047 0.000 1.240 22 I HN 0.426 nan 8.210 nan 0.000 0.423 23 L N 7.506 128.444 121.223 -0.474 0.000 2.307 23 L HA 0.517 4.855 4.340 -0.004 0.000 0.284 23 L C -0.360 176.177 176.870 -0.556 0.000 1.023 23 L CA 0.003 54.294 54.840 -0.915 0.000 0.810 23 L CB 0.852 41.944 42.059 -1.611 0.000 1.231 23 L HN 0.449 nan 8.230 nan 0.000 0.423 24 N N 3.050 121.368 118.700 -0.636 0.000 2.430 24 N HA 0.434 5.171 4.740 -0.004 0.000 0.298 24 N C -1.402 173.850 175.510 -0.429 0.000 1.130 24 N CA -0.355 52.375 53.050 -0.534 0.000 0.894 24 N CB 1.952 39.920 38.487 -0.866 0.000 1.209 24 N HN 0.611 nan 8.380 nan 0.000 0.503 25 c N 2.994 121.493 118.600 -0.168 0.000 2.344 25 c HA 0.434 5.001 4.570 -0.004 0.000 0.326 25 c C -1.188 173.002 174.090 0.166 0.000 1.201 25 c CA -0.719 55.603 56.329 -0.011 0.000 1.410 25 c CB -1.249 41.244 42.510 -0.029 0.000 2.070 25 c HN 0.661 nan 8.230 nan 0.000 0.445 26 Y N 5.850 126.233 120.300 0.137 0.000 2.342 26 Y HA 0.678 5.226 4.550 -0.003 0.000 0.338 26 Y C -0.703 175.313 175.900 0.193 0.000 0.965 26 Y CA -0.696 57.530 58.100 0.210 0.000 1.159 26 Y CB 1.283 39.947 38.460 0.339 0.000 1.157 26 Y HN 0.528 nan 8.280 nan 0.000 0.486 27 V N 6.638 126.544 119.914 -0.014 0.000 2.409 27 V HA 0.565 4.683 4.120 -0.004 0.000 0.291 27 V C -0.076 176.057 176.094 0.065 0.000 1.020 27 V CA -0.369 61.932 62.300 0.002 0.000 0.848 27 V CB 1.385 33.232 31.823 0.039 0.000 0.990 27 V HN 0.883 nan 8.190 nan 0.000 0.430 28 T N 1.146 115.708 114.554 0.013 0.000 2.888 28 T HA 0.632 4.980 4.350 -0.004 0.000 0.288 28 T C -0.132 174.662 174.700 0.155 0.000 1.063 28 T CA -0.581 61.532 62.100 0.021 0.000 1.010 28 T CB 1.751 70.471 68.868 -0.247 0.000 1.214 28 T HN 0.358 nan 8.240 nan 0.000 0.533 29 Q N -0.578 119.240 119.800 0.029 0.000 2.494 29 Q HA -0.106 4.231 4.340 -0.004 0.000 0.272 29 Q C -0.660 175.413 176.000 0.123 0.000 1.145 29 Q CA 1.001 56.829 55.803 0.042 0.000 0.943 29 Q CB -2.437 26.325 28.738 0.040 0.000 1.338 29 Q HN 0.714 nan 8.270 nan 0.000 0.492 30 F N -2.320 117.681 119.950 0.085 0.000 2.556 30 F HA 0.858 5.383 4.527 -0.004 0.000 0.327 30 F C -0.093 175.880 175.800 0.288 0.000 1.059 30 F CA -1.292 56.724 58.000 0.026 0.000 0.953 30 F CB 1.647 40.472 39.000 -0.290 0.000 1.227 30 F HN 0.066 nan 8.300 nan 0.000 0.478 31 H N 0.990 120.318 119.070 0.431 0.000 3.086 31 H HA 0.437 4.991 4.556 -0.004 0.000 0.353 31 H C -3.134 172.494 175.328 0.501 0.000 1.134 31 H CA -1.643 54.682 56.048 0.461 0.000 1.248 31 H CB 2.796 32.737 29.762 0.298 0.000 1.878 31 H HN 0.500 nan 8.280 nan 0.000 0.527 32 P HA 0.157 nan 4.420 nan 0.000 0.277 32 P C -2.290 174.969 177.300 -0.069 0.000 1.271 32 P CA -1.465 61.324 63.100 -0.519 0.000 0.795 32 P CB 0.726 32.212 31.700 -0.355 0.000 1.101 33 P HA -0.110 nan 4.420 nan 0.000 0.223 33 P C 0.743 178.017 177.300 -0.043 0.000 1.151 33 P CA 1.157 63.962 63.100 -0.492 0.000 0.787 33 P CB -0.430 30.476 31.700 -1.323 0.000 0.788 34 H N 0.864 119.854 119.070 -0.133 0.000 3.046 34 H HA 0.212 4.766 4.556 -0.004 0.000 0.303 34 H C -0.372 174.918 175.328 -0.063 0.000 1.002 34 H CA 0.582 56.568 56.048 -0.103 0.000 1.460 34 H CB -0.084 29.590 29.762 -0.146 0.000 1.493 34 H HN 0.041 nan 8.280 nan 0.000 0.559 35 I N 4.003 124.268 120.570 -0.507 0.000 3.006 35 I HA 0.215 4.383 4.170 -0.004 0.000 0.306 35 I C -1.272 174.589 176.117 -0.426 0.000 1.250 35 I CA -0.678 60.392 61.300 -0.383 0.000 0.996 35 I CB 2.517 40.262 38.000 -0.424 0.000 1.261 35 I HN 0.597 nan 8.210 nan 0.000 0.442 36 E N 6.174 126.206 120.200 -0.279 0.000 2.199 36 E HA 0.566 4.913 4.350 -0.004 0.000 0.265 36 E C -1.622 174.887 176.600 -0.153 0.000 0.882 36 E CA -0.604 55.678 56.400 -0.196 0.000 0.759 36 E CB 1.805 31.423 29.700 -0.136 0.000 1.148 36 E HN 0.420 nan 8.360 nan 0.000 0.412 37 I N 3.886 124.379 120.570 -0.129 0.000 2.468 37 I HA 0.224 4.392 4.170 -0.004 0.000 0.284 37 I C -0.617 175.451 176.117 -0.082 0.000 1.038 37 I CA -0.574 60.663 61.300 -0.105 0.000 1.083 37 I CB 1.817 39.758 38.000 -0.099 0.000 1.223 37 I HN 0.344 nan 8.210 nan 0.000 0.443 38 Q N 6.142 125.898 119.800 -0.074 0.000 2.309 38 Q HA 0.653 4.991 4.340 -0.004 0.000 0.264 38 Q C -0.830 175.131 176.000 -0.064 0.000 1.008 38 Q CA -0.699 55.066 55.803 -0.064 0.000 0.853 38 Q CB 3.109 31.815 28.738 -0.054 0.000 1.314 38 Q HN 0.537 nan 8.270 nan 0.000 0.448 39 M N 2.671 122.236 119.600 -0.059 0.000 2.423 39 M HA 0.527 5.005 4.480 -0.004 0.000 0.335 39 M C -0.936 175.349 176.300 -0.026 0.000 1.177 39 M CA -0.537 54.731 55.300 -0.053 0.000 1.038 39 M CB 1.053 33.610 32.600 -0.072 0.000 1.641 39 M HN 0.426 nan 8.290 nan 0.000 0.455 40 L N 2.032 123.251 121.223 -0.007 0.000 2.401 40 L HA 0.606 4.944 4.340 -0.004 0.000 0.266 40 L C -0.630 176.241 176.870 0.002 0.000 0.991 40 L CA -0.811 54.024 54.840 -0.008 0.000 0.818 40 L CB 2.326 44.363 42.059 -0.037 0.000 1.321 40 L HN 0.625 nan 8.230 nan 0.000 0.413 41 K N 2.580 122.946 120.400 -0.056 0.000 2.376 41 K HA 0.345 4.662 4.320 -0.004 0.000 0.257 41 K C -0.416 176.087 176.600 -0.163 0.000 0.939 41 K CA -0.511 55.628 56.287 -0.247 0.000 0.809 41 K CB 1.000 33.399 32.500 -0.169 0.000 1.121 41 K HN 0.640 nan 8.250 nan 0.000 0.425 42 N N 3.037 121.627 118.700 -0.182 0.000 2.710 42 N HA -0.230 4.508 4.740 -0.004 0.000 0.249 42 N C 0.583 176.082 175.510 -0.019 0.000 1.059 42 N CA 1.678 54.685 53.050 -0.072 0.000 0.720 42 N CB -1.340 37.104 38.487 -0.072 0.000 0.983 42 N HN 1.103 nan 8.380 nan 0.000 0.544 43 G N -1.319 107.481 108.800 -0.001 0.000 2.199 43 G HA2 -0.362 3.595 3.960 -0.004 0.000 0.254 43 G HA3 -0.362 3.595 3.960 -0.004 0.000 0.254 43 G C -0.019 174.878 174.900 -0.005 0.000 0.982 43 G CA 0.704 45.813 45.100 0.014 0.000 0.632 43 G HN 0.700 nan 8.290 nan 0.000 0.529 44 K N 1.074 121.465 120.400 -0.015 0.000 2.244 44 K HA 0.487 4.805 4.320 -0.004 0.000 0.260 44 K C 0.520 177.112 176.600 -0.014 0.000 0.951 44 K CA -0.896 55.383 56.287 -0.013 0.000 0.826 44 K CB 0.666 33.160 32.500 -0.010 0.000 1.108 44 K HN 0.027 nan 8.250 nan 0.000 0.433 45 K N 5.017 125.408 120.400 -0.014 0.000 2.438 45 K HA -0.090 4.227 4.320 -0.004 0.000 0.270 45 K C -0.296 176.300 176.600 -0.006 0.000 1.095 45 K CA 0.498 56.775 56.287 -0.016 0.000 1.174 45 K CB 0.041 32.530 32.500 -0.019 0.000 0.830 45 K HN 0.582 nan 8.250 nan 0.000 0.487 46 I N 8.627 129.196 120.570 -0.002 0.000 2.452 46 I HA 0.005 4.173 4.170 -0.004 0.000 0.287 46 I C -0.821 175.290 176.117 -0.010 0.000 1.079 46 I CA -1.575 59.730 61.300 0.009 0.000 1.387 46 I CB 1.017 39.031 38.000 0.023 0.000 1.404 46 I HN 0.597 nan 8.210 nan 0.000 0.522 47 P HA -0.124 nan 4.420 nan 0.000 0.215 47 P C 0.296 177.579 177.300 -0.027 0.000 1.157 47 P CA 1.181 64.272 63.100 -0.015 0.000 0.859 47 P CB 0.274 31.970 31.700 -0.007 0.000 0.786 48 K N 0.658 121.041 120.400 -0.028 0.000 2.266 48 K HA 0.410 4.727 4.320 -0.004 0.000 0.274 48 K C -1.111 175.442 176.600 -0.078 0.000 1.090 48 K CA -0.332 55.928 56.287 -0.045 0.000 0.925 48 K CB 0.753 33.233 32.500 -0.033 0.000 1.225 48 K HN -0.136 nan 8.250 nan 0.000 0.458 49 V N 4.166 124.020 119.914 -0.100 0.000 2.531 49 V HA 0.188 4.306 4.120 -0.004 0.000 0.301 49 V C -0.315 175.666 176.094 -0.188 0.000 1.034 49 V CA -0.970 61.240 62.300 -0.150 0.000 0.865 49 V CB 1.820 33.575 31.823 -0.113 0.000 0.995 49 V HN 0.618 nan 8.190 nan 0.000 0.424 50 E N 3.974 123.970 120.200 -0.341 0.000 2.301 50 E HA 0.516 4.864 4.350 -0.004 0.000 0.275 50 E C -0.819 175.657 176.600 -0.208 0.000 1.030 50 E CA -0.696 55.497 56.400 -0.345 0.000 0.852 50 E CB 1.998 31.294 29.700 -0.673 0.000 1.060 50 E HN 0.425 nan 8.360 nan 0.000 0.401 51 M N 1.888 121.443 119.600 -0.076 0.000 2.106 51 M HA 0.114 4.592 4.480 -0.004 0.000 0.288 51 M C -0.402 175.924 176.300 0.043 0.000 0.941 51 M CA -0.507 54.790 55.300 -0.004 0.000 0.934 51 M CB 1.435 34.023 32.600 -0.020 0.000 1.551 51 M HN 0.479 nan 8.290 nan 0.000 0.437 52 S N 2.150 117.907 115.700 0.095 0.000 2.598 52 S HA 0.323 4.791 4.470 -0.004 0.000 0.256 52 S C -0.080 174.559 174.600 0.065 0.000 1.350 52 S CA -0.506 57.754 58.200 0.099 0.000 0.984 52 S CB 0.374 63.658 63.200 0.140 0.000 0.930 52 S HN 0.656 nan 8.310 nan 0.000 0.577 53 D N 0.883 121.311 120.400 0.047 0.000 2.339 53 D HA 0.116 4.754 4.640 -0.004 0.000 0.245 53 D C 0.317 176.622 176.300 0.008 0.000 1.115 53 D CA -0.179 53.837 54.000 0.027 0.000 0.917 53 D CB 0.613 41.426 40.800 0.022 0.000 1.192 53 D HN 0.762 nan 8.370 nan 0.000 0.428 54 M N 1.272 120.885 119.600 0.022 0.000 2.390 54 M HA 0.022 4.500 4.480 -0.004 0.000 0.353 54 M C -0.946 175.358 176.300 0.007 0.000 1.623 54 M CA 0.768 56.093 55.300 0.042 0.000 1.065 54 M CB -0.010 32.629 32.600 0.065 0.000 2.025 54 M HN 0.037 nan 8.290 nan 0.000 0.461 55 S N 5.342 120.947 115.700 -0.158 0.000 2.599 55 S HA 0.846 5.314 4.470 -0.004 0.000 0.294 55 S C -1.034 173.374 174.600 -0.320 0.000 1.094 55 S CA -0.730 57.266 58.200 -0.341 0.000 0.931 55 S CB 1.623 64.412 63.200 -0.686 0.000 1.093 55 S HN 0.694 nan 8.310 nan 0.000 0.488 56 F N -0.475 119.323 119.950 -0.253 0.000 2.577 56 F HA 0.858 5.383 4.527 -0.004 0.000 0.318 56 F C -0.140 175.661 175.800 0.002 0.000 1.065 56 F CA -0.875 56.954 58.000 -0.284 0.000 0.929 56 F CB 0.641 39.207 39.000 -0.723 0.000 1.237 56 F HN 0.413 nan 8.300 nan 0.000 0.468 57 S N 1.030 116.909 115.700 0.300 0.000 2.645 57 S HA 0.214 4.681 4.470 -0.004 0.000 0.266 57 S C 0.874 175.520 174.600 0.077 0.000 1.258 57 S CA -0.504 57.785 58.200 0.147 0.000 0.990 57 S CB 1.164 64.400 63.200 0.060 0.000 0.967 57 S HN 0.826 nan 8.310 nan 0.000 0.556 58 K N 0.396 120.747 120.400 -0.080 0.000 2.504 58 K HA -0.064 4.253 4.320 -0.004 0.000 0.195 58 K C 0.359 176.720 176.600 -0.399 0.000 1.036 58 K CA 1.281 57.428 56.287 -0.234 0.000 0.984 58 K CB -0.311 32.067 32.500 -0.204 0.000 0.788 58 K HN 0.557 nan 8.250 nan 0.000 0.488 59 D N -0.990 119.267 120.400 -0.239 0.000 2.339 59 D HA -0.098 4.540 4.640 -0.004 0.000 0.217 59 D C -0.119 176.128 176.300 -0.088 0.000 1.050 59 D CA -0.177 53.695 54.000 -0.214 0.000 0.856 59 D CB -0.428 40.329 40.800 -0.072 0.000 0.922 59 D HN 0.556 nan 8.370 nan 0.000 0.518 60 W N -0.136 121.124 121.300 -0.066 0.000 1.124 60 W HA -0.271 4.387 4.660 -0.004 0.000 0.238 60 W C 0.333 176.590 176.519 -0.437 0.000 0.984 60 W CA 0.356 57.525 57.345 -0.294 0.000 0.381 60 W CB -2.135 27.137 29.460 -0.314 0.000 1.990 60 W HN 0.183 nan 8.180 nan 0.000 1.123 61 S N 0.889 116.559 115.700 -0.050 0.000 2.584 61 S HA 0.675 5.142 4.470 -0.004 0.000 0.273 61 S C -0.246 174.199 174.600 -0.258 0.000 1.311 61 S CA -0.609 57.525 58.200 -0.109 0.000 1.034 61 S CB 0.948 64.147 63.200 -0.002 0.000 0.939 61 S HN 0.071 nan 8.310 nan 0.000 0.513 62 F N 1.613 121.396 119.950 -0.278 0.000 2.380 62 F HA 0.617 5.142 4.527 -0.004 0.000 0.321 62 F C 0.213 175.593 175.800 -0.699 0.000 1.103 62 F CA -0.527 57.172 58.000 -0.502 0.000 1.067 62 F CB 0.925 39.489 39.000 -0.728 0.000 1.265 62 F HN 0.793 nan 8.300 nan 0.000 0.517 63 Y N -0.699 119.469 120.300 -0.220 0.000 2.609 63 Y HA 0.816 5.363 4.550 -0.004 0.000 0.336 63 Y C -1.817 174.204 175.900 0.200 0.000 1.129 63 Y CA -1.712 56.368 58.100 -0.032 0.000 1.040 63 Y CB 1.364 39.788 38.460 -0.060 0.000 1.310 63 Y HN 0.423 nan 8.280 nan 0.000 0.460 64 I N 2.912 123.736 120.570 0.424 0.000 2.722 64 I HA 0.269 4.436 4.170 -0.004 0.000 0.292 64 I C -1.832 174.522 176.117 0.394 0.000 1.267 64 I CA -0.725 60.777 61.300 0.336 0.000 1.036 64 I CB 2.500 40.670 38.000 0.284 0.000 1.281 64 I HN 0.693 nan 8.210 nan 0.000 0.423 65 L N 5.926 127.376 121.223 0.379 0.000 2.287 65 L HA 0.770 5.108 4.340 -0.004 0.000 0.287 65 L C -0.147 176.850 176.870 0.211 0.000 1.022 65 L CA -0.030 55.021 54.840 0.351 0.000 0.814 65 L CB 1.289 43.538 42.059 0.316 0.000 1.217 65 L HN 0.673 nan 8.230 nan 0.000 0.420 66 A N 5.024 127.932 122.820 0.146 0.000 2.337 66 A HA 0.786 5.103 4.320 -0.004 0.000 0.329 66 A C -1.011 176.602 177.584 0.050 0.000 1.146 66 A CA -0.417 51.653 52.037 0.055 0.000 0.800 66 A CB 0.603 19.599 19.000 -0.005 0.000 1.220 66 A HN 0.921 nan 8.150 nan 0.000 0.472 67 H N -0.290 118.728 119.070 -0.085 0.000 3.016 67 H HA 0.825 5.379 4.556 -0.004 0.000 0.362 67 H C -1.703 173.550 175.328 -0.125 0.000 1.233 67 H CA -0.187 55.775 56.048 -0.144 0.000 1.124 67 H CB 1.715 31.394 29.762 -0.139 0.000 1.850 67 H HN 0.704 nan 8.280 nan 0.000 0.549 68 T N 0.461 114.955 114.554 -0.101 0.000 2.889 68 T HA 0.222 4.570 4.350 -0.004 0.000 0.315 68 T C -1.154 173.542 174.700 -0.007 0.000 1.291 68 T CA -0.676 61.361 62.100 -0.105 0.000 1.028 68 T CB 1.789 70.582 68.868 -0.125 0.000 1.235 68 T HN 0.687 nan 8.240 nan 0.000 0.491 69 E N 1.904 122.133 120.200 0.048 0.000 2.383 69 E HA 0.514 4.861 4.350 -0.004 0.000 0.264 69 E C -0.722 175.979 176.600 0.168 0.000 1.050 69 E CA -0.129 56.335 56.400 0.106 0.000 0.896 69 E CB 0.602 30.346 29.700 0.072 0.000 0.982 69 E HN 0.467 nan 8.360 nan 0.000 0.424 70 F N -1.605 118.257 119.950 -0.147 0.000 2.744 70 F HA 0.359 4.885 4.527 -0.002 0.000 0.311 70 F C -1.524 174.173 175.800 -0.172 0.000 1.144 70 F CA -1.039 56.841 58.000 -0.200 0.000 0.938 70 F CB 1.120 39.842 39.000 -0.464 0.000 1.292 70 F HN 0.100 nan 8.300 nan 0.000 0.444 71 T N 4.592 118.916 114.554 -0.383 0.000 2.809 71 T HA 0.486 4.834 4.350 -0.004 0.000 0.296 71 T C -2.840 171.589 174.700 -0.452 0.000 1.015 71 T CA -1.196 60.619 62.100 -0.476 0.000 0.954 71 T CB 1.296 70.063 68.868 -0.168 0.000 0.950 71 T HN 0.463 nan 8.240 nan 0.000 0.450 72 P HA 0.212 nan 4.420 nan 0.000 0.268 72 P C -0.059 177.280 177.300 0.066 0.000 1.205 72 P CA -0.098 62.918 63.100 -0.139 0.000 0.771 72 P CB 0.592 32.277 31.700 -0.024 0.000 0.858 73 T N -2.346 112.341 114.554 0.221 0.000 2.831 73 T HA 0.267 4.614 4.350 -0.004 0.000 0.287 73 T C 0.951 175.755 174.700 0.173 0.000 1.070 73 T CA -0.642 61.552 62.100 0.157 0.000 1.010 73 T CB 1.507 70.456 68.868 0.136 0.000 1.264 73 T HN 0.373 nan 8.240 nan 0.000 0.532 74 E N -0.550 119.717 120.200 0.111 0.000 2.208 74 E HA -0.060 4.288 4.350 -0.004 0.000 0.193 74 E C 1.275 177.929 176.600 0.090 0.000 0.988 74 E CA 1.014 57.466 56.400 0.086 0.000 0.828 74 E CB 0.078 29.809 29.700 0.053 0.000 0.763 74 E HN 0.696 nan 8.360 nan 0.000 0.478 75 T N -0.059 114.555 114.554 0.100 0.000 3.019 75 T HA 0.023 4.371 4.350 -0.004 0.000 0.247 75 T C -0.207 174.540 174.700 0.079 0.000 0.992 75 T CA -0.285 61.859 62.100 0.072 0.000 1.036 75 T CB 0.308 69.208 68.868 0.053 0.000 1.063 75 T HN 0.039 nan 8.240 nan 0.000 0.476 76 D N 2.744 123.213 120.400 0.114 0.000 2.382 76 D HA 0.257 4.895 4.640 -0.004 0.000 0.245 76 D C 0.262 176.614 176.300 0.087 0.000 1.120 76 D CA 0.528 54.560 54.000 0.052 0.000 0.890 76 D CB 1.342 42.173 40.800 0.051 0.000 1.201 76 D HN 0.276 nan 8.370 nan 0.000 0.433 77 T N 0.319 114.838 114.554 -0.059 0.000 2.887 77 T HA 0.556 4.904 4.350 -0.004 0.000 0.288 77 T C -1.133 173.495 174.700 -0.119 0.000 1.021 77 T CA -0.632 61.524 62.100 0.093 0.000 1.000 77 T CB 0.700 69.660 68.868 0.154 0.000 1.034 77 T HN 0.195 nan 8.240 nan 0.000 0.467 78 Y N 1.237 121.745 120.300 0.347 0.000 2.509 78 Y HA 0.809 5.357 4.550 -0.003 0.000 0.341 78 Y C 0.508 176.528 175.900 0.200 0.000 1.038 78 Y CA -0.567 57.657 58.100 0.207 0.000 1.089 78 Y CB 2.400 40.910 38.460 0.082 0.000 1.241 78 Y HN 1.154 nan 8.280 nan 0.000 0.468 79 A N 0.438 123.356 122.820 0.163 0.000 2.581 79 A HA 0.734 5.052 4.320 -0.004 0.000 0.290 79 A C -1.928 175.617 177.584 -0.066 0.000 1.119 79 A CA -0.730 51.290 52.037 -0.028 0.000 0.670 79 A CB 1.237 20.041 19.000 -0.328 0.000 1.280 79 A HN 0.811 nan 8.150 nan 0.000 0.425 80 c N 0.464 118.994 118.600 -0.118 0.000 2.535 80 c HA 0.830 5.398 4.570 -0.004 0.000 0.319 80 c C -0.478 173.542 174.090 -0.116 0.000 1.171 80 c CA -0.454 55.821 56.329 -0.091 0.000 1.394 80 c CB 0.852 43.330 42.510 -0.053 0.000 1.990 80 c HN 0.862 nan 8.230 nan 0.000 0.466 81 R N 4.609 125.050 120.500 -0.099 0.000 2.437 81 R HA 0.764 5.101 4.340 -0.004 0.000 0.310 81 R C -1.803 174.449 176.300 -0.081 0.000 0.955 81 R CA -0.321 55.724 56.100 -0.093 0.000 0.851 81 R CB 1.688 31.938 30.300 -0.083 0.000 1.161 81 R HN 0.631 nan 8.270 nan 0.000 0.446 82 V N 5.031 124.898 119.914 -0.077 0.000 2.444 82 V HA 0.357 4.475 4.120 -0.004 0.000 0.294 82 V C -0.394 175.661 176.094 -0.066 0.000 1.022 82 V CA -0.738 61.507 62.300 -0.090 0.000 0.850 82 V CB 1.784 33.542 31.823 -0.108 0.000 0.992 82 V HN 0.654 nan 8.190 nan 0.000 0.426 83 K N 4.460 124.821 120.400 -0.066 0.000 2.244 83 K HA 0.598 4.915 4.320 -0.004 0.000 0.260 83 K C -1.271 175.329 176.600 -0.001 0.000 0.951 83 K CA -0.562 55.707 56.287 -0.030 0.000 0.826 83 K CB 1.194 33.674 32.500 -0.035 0.000 1.108 83 K HN 0.900 nan 8.250 nan 0.000 0.433 84 H N 2.533 121.552 119.070 -0.086 0.000 3.064 84 H HA 0.094 4.648 4.556 -0.004 0.000 0.352 84 H C -0.628 174.691 175.328 -0.015 0.000 1.260 84 H CA -0.399 55.602 56.048 -0.078 0.000 1.160 84 H CB 2.076 31.752 29.762 -0.143 0.000 1.879 84 H HN 0.732 nan 8.280 nan 0.000 0.544 85 D N 1.439 121.605 120.400 -0.390 0.000 2.350 85 D HA -0.116 4.522 4.640 -0.004 0.000 0.216 85 D C 1.816 178.134 176.300 0.031 0.000 0.968 85 D CA 1.341 55.251 54.000 -0.150 0.000 0.894 85 D CB 0.121 40.806 40.800 -0.191 0.000 0.909 85 D HN 0.534 nan 8.370 nan 0.000 0.520 86 S N -0.541 115.306 115.700 0.245 0.000 2.474 86 S HA -0.070 4.398 4.470 -0.004 0.000 0.235 86 S C 0.972 175.655 174.600 0.139 0.000 0.997 86 S CA 0.331 58.673 58.200 0.237 0.000 0.949 86 S CB -0.151 63.236 63.200 0.311 0.000 0.766 86 S HN 0.134 nan 8.310 nan 0.000 0.517 87 M N 0.631 120.301 119.600 0.117 0.000 2.253 87 M HA 0.607 5.085 4.480 -0.004 0.000 0.314 87 M C 0.949 177.275 176.300 0.044 0.000 1.019 87 M CA -0.365 54.978 55.300 0.071 0.000 0.932 87 M CB 2.000 34.638 32.600 0.064 0.000 1.606 87 M HN 0.083 nan 8.290 nan 0.000 0.430 88 A N 1.992 124.831 122.820 0.033 0.000 1.940 88 A HA -0.023 4.294 4.320 -0.004 0.000 0.219 88 A C 0.814 178.408 177.584 0.015 0.000 1.176 88 A CA 1.473 53.522 52.037 0.020 0.000 0.631 88 A CB -0.003 19.008 19.000 0.018 0.000 0.814 88 A HN 0.786 nan 8.150 nan 0.000 0.446 89 E N -0.706 119.504 120.200 0.017 0.000 2.263 89 E HA 0.463 4.810 4.350 -0.004 0.000 0.264 89 E C -2.716 173.890 176.600 0.010 0.000 0.923 89 E CA -2.422 53.985 56.400 0.012 0.000 0.802 89 E CB 0.620 30.328 29.700 0.013 0.000 1.228 89 E HN 0.061 nan 8.360 nan 0.000 0.417 90 P HA 0.088 nan 4.420 nan 0.000 0.270 90 P C -0.654 176.640 177.300 -0.009 0.000 1.227 90 P CA 0.017 63.112 63.100 -0.009 0.000 0.788 90 P CB 0.521 32.209 31.700 -0.019 0.000 0.926 91 K N 0.022 120.409 120.400 -0.022 0.000 2.397 91 K HA 0.531 4.849 4.320 -0.004 0.000 0.253 91 K C -1.234 175.335 176.600 -0.051 0.000 0.932 91 K CA -0.364 55.909 56.287 -0.022 0.000 0.795 91 K CB 1.136 33.628 32.500 -0.013 0.000 1.159 91 K HN 0.278 nan 8.250 nan 0.000 0.424 92 T N 2.905 117.420 114.554 -0.066 0.000 2.792 92 T HA 0.415 4.762 4.350 -0.004 0.000 0.280 92 T C -1.423 173.179 174.700 -0.163 0.000 0.990 92 T CA -0.680 61.326 62.100 -0.156 0.000 0.960 92 T CB 1.313 70.058 68.868 -0.204 0.000 0.939 92 T HN 0.441 nan 8.240 nan 0.000 0.439 93 V N 3.730 123.537 119.914 -0.178 0.000 2.735 93 V HA 0.722 4.840 4.120 -0.004 0.000 0.310 93 V C -1.854 174.146 176.094 -0.157 0.000 1.061 93 V CA -0.840 61.404 62.300 -0.094 0.000 0.913 93 V CB 1.489 33.338 31.823 0.044 0.000 1.005 93 V HN 0.805 nan 8.190 nan 0.000 0.428 94 Y N 3.871 124.239 120.300 0.113 0.000 2.323 94 Y HA 0.430 4.978 4.550 -0.004 0.000 0.331 94 Y C -0.054 175.976 175.900 0.217 0.000 1.092 94 Y CA -0.036 58.154 58.100 0.150 0.000 1.150 94 Y CB 1.264 39.785 38.460 0.102 0.000 1.200 94 Y HN 0.900 nan 8.280 nan 0.000 0.472 95 W N 5.399 126.840 121.300 0.236 0.000 2.322 95 W HA 0.122 4.779 4.660 -0.006 0.000 0.328 95 W C -0.580 176.060 176.519 0.202 0.000 1.395 95 W CA -0.323 57.136 57.345 0.189 0.000 1.267 95 W CB 0.219 29.782 29.460 0.172 0.000 1.259 95 W HN 0.412 nan 8.180 nan 0.000 0.560 96 D N 5.775 126.015 120.400 -0.266 0.000 2.408 96 D HA 0.135 4.773 4.640 -0.004 0.000 0.243 96 D C 1.346 177.192 176.300 -0.757 0.000 1.075 96 D CA -0.558 53.184 54.000 -0.431 0.000 0.832 96 D CB 1.160 41.882 40.800 -0.129 0.000 1.162 96 D HN 0.660 nan 8.370 nan 0.000 0.515 97 R N 2.536 122.437 120.500 -0.999 0.000 2.241 97 R HA -0.027 4.311 4.340 -0.004 0.000 0.224 97 R C -0.251 175.940 176.300 -0.181 0.000 1.101 97 R CA 0.618 56.278 56.100 -0.733 0.000 0.995 97 R CB 0.121 30.029 30.300 -0.655 0.000 0.870 97 R HN 0.262 nan 8.270 nan 0.000 0.463 98 D N 0.000 120.306 120.400 -0.156 0.000 6.856 98 D HA 0.000 4.638 4.640 -0.004 0.000 0.175 98 D CA 0.000 53.971 54.000 -0.049 0.000 0.868 98 D CB 0.000 40.766 40.800 -0.056 0.000 0.688 98 D HN 0.000 nan 8.370 nan 0.000 0.683