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 1pqz_1_B DATA FIRST_RESID 1 DATA SEQUENCE IQKTPQIQVY SRHPPENGKP NILNcYVTQF HPPHIEIQML KNGKKIPKVE DATA SEQUENCE MSDMSFSKDW SFYILAHTEF TPTETDTYAc RVKHDSMAEP KTVYWDRDM 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 0.000 176.137 176.117 0.033 0.000 1.063 1 I CA 0.000 61.254 61.300 -0.077 0.000 1.566 1 I CB 0.000 37.976 38.000 -0.040 0.000 1.214 2 Q N 2.609 122.450 119.800 0.068 0.000 3.087 2 Q HA 0.266 4.640 4.340 0.056 0.000 0.202 2 Q C -1.688 174.421 176.000 0.182 0.000 0.763 2 Q CA -0.291 55.617 55.803 0.174 0.000 1.023 2 Q CB 1.008 29.825 28.738 0.132 0.000 1.570 2 Q HN 0.136 nan 8.270 nan 0.000 0.494 3 K N 1.709 122.256 120.400 0.245 0.000 2.182 3 K HA 0.475 4.829 4.320 0.056 0.000 0.262 3 K C -0.212 176.489 176.600 0.168 0.000 0.957 3 K CA -0.688 55.709 56.287 0.183 0.000 0.842 3 K CB 1.631 34.232 32.500 0.168 0.000 1.099 3 K HN 0.585 nan 8.250 nan 0.000 0.438 4 T N 0.385 115.007 114.554 0.113 0.000 2.907 4 T HA 0.247 4.631 4.350 0.056 0.000 0.298 4 T C -1.964 172.754 174.700 0.029 0.000 1.017 4 T CA -1.601 60.537 62.100 0.063 0.000 1.118 4 T CB 0.620 69.529 68.868 0.070 0.000 0.948 4 T HN 0.331 nan 8.240 nan 0.000 0.531 5 P HA 0.155 nan 4.420 nan 0.000 0.274 5 P C -0.864 176.453 177.300 0.029 0.000 1.231 5 P CA -0.501 62.608 63.100 0.015 0.000 0.790 5 P CB 0.734 32.329 31.700 -0.175 0.000 0.951 6 Q N 2.074 121.908 119.800 0.057 0.000 2.271 6 Q HA 0.512 4.885 4.340 0.056 0.000 0.258 6 Q C -1.098 174.923 176.000 0.034 0.000 0.936 6 Q CA -0.658 55.168 55.803 0.039 0.000 0.909 6 Q CB 0.607 29.364 28.738 0.032 0.000 1.253 6 Q HN 0.397 nan 8.270 nan 0.000 0.440 7 I N 3.539 124.138 120.570 0.048 0.000 2.418 7 I HA 0.323 4.527 4.170 0.056 0.000 0.287 7 I C -0.715 175.476 176.117 0.124 0.000 1.008 7 I CA -0.694 60.647 61.300 0.067 0.000 1.104 7 I CB 1.945 39.968 38.000 0.037 0.000 1.264 7 I HN 0.581 nan 8.210 nan 0.000 0.438 8 Q N 5.110 125.032 119.800 0.202 0.000 2.340 8 Q HA 0.656 5.030 4.340 0.056 0.000 0.268 8 Q C -1.303 174.924 176.000 0.379 0.000 1.031 8 Q CA -0.781 55.200 55.803 0.297 0.000 0.804 8 Q CB 3.550 32.486 28.738 0.329 0.000 1.286 8 Q HN 0.420 nan 8.270 nan 0.000 0.448 9 V N 3.729 123.854 119.914 0.352 0.000 2.448 9 V HA 0.640 4.794 4.120 0.056 0.000 0.295 9 V C -1.196 175.117 176.094 0.365 0.000 1.025 9 V CA -0.698 61.721 62.300 0.198 0.000 0.859 9 V CB 0.622 32.525 31.823 0.134 0.000 0.988 9 V HN 0.743 nan 8.190 nan 0.000 0.431 10 Y N 1.570 121.866 120.300 -0.007 0.000 2.641 10 Y HA 0.741 5.324 4.550 0.054 0.000 0.333 10 Y C -0.298 175.535 175.900 -0.112 0.000 1.174 10 Y CA -1.283 56.870 58.100 0.088 0.000 1.057 10 Y CB 0.813 39.353 38.460 0.134 0.000 1.322 10 Y HN 0.564 nan 8.280 nan 0.000 0.457 11 S N 1.441 117.192 115.700 0.085 0.000 2.672 11 S HA 0.437 4.941 4.470 0.056 0.000 0.276 11 S C 0.926 175.578 174.600 0.088 0.000 1.207 11 S CA -0.384 57.809 58.200 -0.011 0.000 1.002 11 S CB 2.115 65.449 63.200 0.224 0.000 0.998 11 S HN 1.063 nan 8.310 nan 0.000 0.542 12 R N 0.690 121.159 120.500 -0.052 0.000 2.066 12 R HA -0.021 4.353 4.340 0.056 0.000 0.232 12 R C -0.033 176.176 176.300 -0.150 0.000 1.131 12 R CA 1.141 57.139 56.100 -0.171 0.000 0.955 12 R CB -0.311 29.746 30.300 -0.405 0.000 0.851 12 R HN 0.855 nan 8.270 nan 0.000 0.432 13 H N 0.309 119.430 119.070 0.085 0.000 2.569 13 H HA 0.352 4.942 4.556 0.057 0.000 0.357 13 H C -2.358 173.044 175.328 0.124 0.000 1.153 13 H CA -2.916 53.179 56.048 0.079 0.000 1.193 13 H CB 1.728 31.510 29.762 0.034 0.000 1.602 13 H HN 0.182 nan 8.280 nan 0.000 0.523 14 P HA -0.059 nan 4.420 nan 0.000 0.261 14 P C -2.527 174.899 177.300 0.210 0.000 1.173 14 P CA -0.805 62.419 63.100 0.207 0.000 0.760 14 P CB -0.101 31.678 31.700 0.131 0.000 0.783 15 P HA 0.061 nan 4.420 nan 0.000 0.265 15 P C -0.298 177.091 177.300 0.147 0.000 1.222 15 P CA 0.560 63.829 63.100 0.281 0.000 0.767 15 P CB 0.513 32.526 31.700 0.520 0.000 0.801 16 E N 4.018 124.270 120.200 0.087 0.000 2.145 16 E HA 0.151 4.535 4.350 0.056 0.000 0.262 16 E C -0.432 176.187 176.600 0.033 0.000 0.883 16 E CA -0.865 55.564 56.400 0.048 0.000 0.748 16 E CB 0.460 30.174 29.700 0.023 0.000 1.140 16 E HN 0.263 nan 8.360 nan 0.000 0.417 17 N N 3.102 121.832 118.700 0.050 0.000 2.301 17 N HA -0.012 4.762 4.740 0.056 0.000 0.267 17 N C 0.902 176.424 175.510 0.021 0.000 1.304 17 N CA 1.689 54.770 53.050 0.051 0.000 0.851 17 N CB 1.010 39.532 38.487 0.057 0.000 1.070 17 N HN 0.945 nan 8.380 nan 0.000 0.483 18 G N 1.414 110.219 108.800 0.009 0.000 2.258 18 G HA2 -0.288 3.706 3.960 0.056 0.000 0.233 18 G HA3 -0.288 3.706 3.960 0.056 0.000 0.233 18 G C 0.248 175.128 174.900 -0.033 0.000 1.006 18 G CA 0.291 45.388 45.100 -0.005 0.000 0.620 18 G HN 0.634 nan 8.290 nan 0.000 0.511 19 K N 1.649 122.018 120.400 -0.052 0.000 2.172 19 K HA 0.563 4.916 4.320 0.056 0.000 0.276 19 K C -2.419 174.100 176.600 -0.135 0.000 1.013 19 K CA -2.119 54.128 56.287 -0.068 0.000 0.913 19 K CB 1.452 33.925 32.500 -0.045 0.000 1.055 19 K HN 0.025 nan 8.250 nan 0.000 0.461 20 P HA 0.064 nan 4.420 nan 0.000 0.268 20 P C -0.882 176.305 177.300 -0.188 0.000 1.208 20 P CA -0.130 62.876 63.100 -0.156 0.000 0.777 20 P CB 0.586 32.242 31.700 -0.072 0.000 0.875 21 N N 0.790 119.317 118.700 -0.289 0.000 3.449 21 N HA 0.434 5.208 4.740 0.056 0.000 0.312 21 N C -1.869 173.589 175.510 -0.087 0.000 1.557 21 N CA -0.354 52.560 53.050 -0.227 0.000 0.864 21 N CB 0.930 39.178 38.487 -0.398 0.000 1.799 21 N HN 0.130 nan 8.380 nan 0.000 0.554 22 I N 1.787 122.384 120.570 0.044 0.000 2.534 22 I HA 0.332 4.535 4.170 0.056 0.000 0.288 22 I C -0.964 175.164 176.117 0.018 0.000 1.077 22 I CA -0.716 60.638 61.300 0.090 0.000 1.051 22 I CB 2.348 40.307 38.000 -0.069 0.000 1.234 22 I HN 0.342 nan 8.210 nan 0.000 0.425 23 L N 7.399 128.485 121.223 -0.229 0.000 2.309 23 L HA 0.564 4.937 4.340 0.056 0.000 0.282 23 L C -0.686 175.863 176.870 -0.534 0.000 1.036 23 L CA 0.112 54.523 54.840 -0.716 0.000 0.806 23 L CB 0.991 42.182 42.059 -1.445 0.000 1.220 23 L HN 0.499 nan 8.230 nan 0.000 0.429 24 N N 3.119 121.408 118.700 -0.685 0.000 2.272 24 N HA 0.401 5.175 4.740 0.056 0.000 0.305 24 N C -1.632 173.574 175.510 -0.506 0.000 1.103 24 N CA -0.367 52.310 53.050 -0.622 0.000 0.791 24 N CB 2.073 39.949 38.487 -1.017 0.000 1.356 24 N HN 0.617 nan 8.380 nan 0.000 0.486 25 c N 3.494 121.976 118.600 -0.196 0.000 2.437 25 c HA 0.377 4.981 4.570 0.056 0.000 0.307 25 c C -1.039 173.150 174.090 0.165 0.000 1.093 25 c CA -0.672 55.638 56.329 -0.032 0.000 1.463 25 c CB -1.500 40.976 42.510 -0.056 0.000 1.926 25 c HN 0.647 nan 8.230 nan 0.000 0.420 26 Y N 5.526 125.901 120.300 0.127 0.000 2.404 26 Y HA 0.615 5.202 4.550 0.062 0.000 0.344 26 Y C -0.368 175.641 175.900 0.183 0.000 0.970 26 Y CA -0.469 57.753 58.100 0.204 0.000 1.180 26 Y CB 1.140 39.798 38.460 0.330 0.000 1.138 26 Y HN 0.511 nan 8.280 nan 0.000 0.510 27 V N 6.838 126.761 119.914 0.014 0.000 2.370 27 V HA 0.530 4.684 4.120 0.056 0.000 0.283 27 V C 0.073 176.196 176.094 0.048 0.000 1.023 27 V CA -0.327 61.979 62.300 0.011 0.000 0.857 27 V CB 1.128 32.956 31.823 0.009 0.000 0.985 27 V HN 0.882 nan 8.190 nan 0.000 0.443 28 T N 0.825 115.394 114.554 0.026 0.000 2.742 28 T HA 0.517 4.901 4.350 0.056 0.000 0.282 28 T C 0.013 174.813 174.700 0.167 0.000 1.025 28 T CA -0.676 61.444 62.100 0.034 0.000 1.020 28 T CB 1.484 70.202 68.868 -0.250 0.000 1.317 28 T HN 0.508 nan 8.240 nan 0.000 0.538 29 Q N 0.146 119.974 119.800 0.047 0.000 2.435 29 Q HA -0.182 4.192 4.340 0.056 0.000 0.286 29 Q C -0.679 175.398 176.000 0.127 0.000 1.229 29 Q CA 0.686 56.521 55.803 0.052 0.000 0.884 29 Q CB -1.995 26.772 28.738 0.048 0.000 1.245 29 Q HN 0.642 nan 8.270 nan 0.000 0.488 30 F N -2.582 117.423 119.950 0.091 0.000 2.509 30 F HA 0.883 5.436 4.527 0.043 0.000 0.334 30 F C 0.090 176.074 175.800 0.307 0.000 1.060 30 F CA -1.174 56.844 58.000 0.030 0.000 0.997 30 F CB 1.333 40.154 39.000 -0.298 0.000 1.271 30 F HN 0.015 nan 8.300 nan 0.000 0.488 31 H N -0.178 119.160 119.070 0.447 0.000 3.153 31 H HA 0.298 4.882 4.556 0.047 0.000 0.323 31 H C -3.164 172.487 175.328 0.539 0.000 1.096 31 H CA -1.568 54.773 56.048 0.488 0.000 1.385 31 H CB 2.609 32.565 29.762 0.323 0.000 2.027 31 H HN 0.366 nan 8.280 nan 0.000 0.499 32 P HA 0.061 nan 4.420 nan 0.000 0.271 32 P C -1.913 175.444 177.300 0.094 0.000 1.244 32 P CA -0.875 62.330 63.100 0.177 0.000 0.793 32 P CB 0.680 32.441 31.700 0.102 0.000 0.984 33 P HA -0.175 nan 4.420 nan 0.000 0.219 33 P C 0.510 177.801 177.300 -0.016 0.000 1.150 33 P CA 1.380 64.104 63.100 -0.628 0.000 0.814 33 P CB -0.314 30.625 31.700 -1.268 0.000 0.787 34 H N 1.036 120.054 119.070 -0.087 0.000 2.928 34 H HA 0.265 4.851 4.556 0.049 0.000 0.338 34 H C -0.308 175.013 175.328 -0.012 0.000 1.047 34 H CA 0.644 56.658 56.048 -0.057 0.000 1.435 34 H CB 0.094 29.801 29.762 -0.091 0.000 1.428 34 H HN 0.029 nan 8.280 nan 0.000 0.590 35 I N 3.669 123.836 120.570 -0.673 0.000 2.842 35 I HA 0.128 4.332 4.170 0.056 0.000 0.296 35 I C -1.635 174.196 176.117 -0.478 0.000 1.538 35 I CA -0.551 60.481 61.300 -0.446 0.000 0.994 35 I CB 2.229 39.962 38.000 -0.445 0.000 1.372 35 I HN 0.711 nan 8.210 nan 0.000 0.478 36 E N 7.016 127.035 120.200 -0.303 0.000 2.165 36 E HA 0.639 5.023 4.350 0.056 0.000 0.266 36 E C -1.764 174.742 176.600 -0.157 0.000 0.889 36 E CA -0.570 55.707 56.400 -0.205 0.000 0.756 36 E CB 1.507 31.131 29.700 -0.127 0.000 1.131 36 E HN 0.497 nan 8.360 nan 0.000 0.411 37 I N 3.741 124.228 120.570 -0.138 0.000 2.465 37 I HA 0.322 4.526 4.170 0.056 0.000 0.291 37 I C -0.665 175.396 176.117 -0.093 0.000 1.014 37 I CA -0.744 60.486 61.300 -0.115 0.000 1.093 37 I CB 1.980 39.915 38.000 -0.109 0.000 1.267 37 I HN 0.518 nan 8.210 nan 0.000 0.431 38 Q N 6.102 125.850 119.800 -0.087 0.000 2.359 38 Q HA 0.667 5.041 4.340 0.056 0.000 0.274 38 Q C -1.278 174.670 176.000 -0.087 0.000 1.074 38 Q CA -0.746 55.009 55.803 -0.080 0.000 0.810 38 Q CB 3.370 32.067 28.738 -0.069 0.000 1.342 38 Q HN 0.529 nan 8.270 nan 0.000 0.427 39 M N 2.593 122.142 119.600 -0.085 0.000 2.472 39 M HA 0.600 5.114 4.480 0.056 0.000 0.331 39 M C -1.080 175.181 176.300 -0.066 0.000 1.170 39 M CA -0.626 54.620 55.300 -0.090 0.000 1.009 39 M CB 1.350 33.884 32.600 -0.110 0.000 1.672 39 M HN 0.434 nan 8.290 nan 0.000 0.453 40 L N 1.715 122.902 121.223 -0.059 0.000 2.370 40 L HA 0.657 5.031 4.340 0.056 0.000 0.266 40 L C -0.650 176.188 176.870 -0.053 0.000 1.002 40 L CA -0.898 53.909 54.840 -0.054 0.000 0.818 40 L CB 2.165 44.174 42.059 -0.083 0.000 1.325 40 L HN 0.621 nan 8.230 nan 0.000 0.418 41 K N 2.092 122.418 120.400 -0.124 0.000 2.535 41 K HA 0.358 4.712 4.320 0.056 0.000 0.253 41 K C -0.574 175.883 176.600 -0.238 0.000 0.953 41 K CA -0.428 55.641 56.287 -0.363 0.000 0.863 41 K CB 0.795 33.117 32.500 -0.297 0.000 1.111 41 K HN 0.750 nan 8.250 nan 0.000 0.431 42 N N 3.327 121.890 118.700 -0.229 0.000 2.738 42 N HA -0.231 4.542 4.740 0.056 0.000 0.249 42 N C 0.451 175.938 175.510 -0.039 0.000 1.047 42 N CA 0.588 53.580 53.050 -0.097 0.000 0.707 42 N CB -0.879 37.551 38.487 -0.094 0.000 0.937 42 N HN 1.088 nan 8.380 nan 0.000 0.545 43 G N -0.584 108.208 108.800 -0.013 0.000 2.189 43 G HA2 -0.403 3.591 3.960 0.056 0.000 0.267 43 G HA3 -0.403 3.591 3.960 0.056 0.000 0.267 43 G C 0.064 174.953 174.900 -0.018 0.000 0.975 43 G CA 1.092 46.195 45.100 0.005 0.000 0.644 43 G HN 0.603 nan 8.290 nan 0.000 0.537 44 K N 0.395 120.773 120.400 -0.037 0.000 2.259 44 K HA 0.535 4.889 4.320 0.056 0.000 0.252 44 K C 0.383 176.961 176.600 -0.037 0.000 0.936 44 K CA -0.938 55.330 56.287 -0.032 0.000 0.810 44 K CB 0.928 33.411 32.500 -0.027 0.000 1.143 44 K HN 0.085 nan 8.250 nan 0.000 0.427 45 K N 3.809 124.191 120.400 -0.031 0.000 2.484 45 K HA 0.032 4.386 4.320 0.056 0.000 0.280 45 K C -0.422 176.163 176.600 -0.024 0.000 1.013 45 K CA 0.169 56.437 56.287 -0.032 0.000 1.029 45 K CB 0.318 32.800 32.500 -0.030 0.000 0.902 45 K HN 0.496 nan 8.250 nan 0.000 0.481 46 I N 8.106 128.661 120.570 -0.025 0.000 2.325 46 I HA 0.089 4.292 4.170 0.056 0.000 0.291 46 I C -0.945 175.158 176.117 -0.023 0.000 1.019 46 I CA -1.816 59.477 61.300 -0.012 0.000 1.302 46 I CB 1.344 39.341 38.000 -0.005 0.000 1.401 46 I HN 0.709 nan 8.210 nan 0.000 0.485 47 P HA -0.134 nan 4.420 nan 0.000 0.215 47 P C 0.265 177.548 177.300 -0.029 0.000 1.157 47 P CA 1.213 64.301 63.100 -0.020 0.000 0.863 47 P CB 0.284 31.978 31.700 -0.010 0.000 0.787 48 K N 1.082 121.466 120.400 -0.027 0.000 2.231 48 K HA 0.385 4.738 4.320 0.056 0.000 0.255 48 K C -0.731 175.828 176.600 -0.068 0.000 1.108 48 K CA -0.535 55.729 56.287 -0.039 0.000 0.997 48 K CB 0.625 33.111 32.500 -0.023 0.000 1.549 48 K HN -0.018 nan 8.250 nan 0.000 0.419 49 V N 2.724 122.582 119.914 -0.094 0.000 2.409 49 V HA 0.236 4.390 4.120 0.056 0.000 0.291 49 V C 0.208 176.181 176.094 -0.202 0.000 1.020 49 V CA -0.878 61.334 62.300 -0.147 0.000 0.848 49 V CB 1.801 33.549 31.823 -0.125 0.000 0.990 49 V HN 0.502 nan 8.190 nan 0.000 0.430 50 E N 5.078 125.060 120.200 -0.363 0.000 2.266 50 E HA 0.539 4.923 4.350 0.056 0.000 0.277 50 E C -0.824 175.519 176.600 -0.429 0.000 1.018 50 E CA -0.593 55.542 56.400 -0.442 0.000 0.840 50 E CB 1.377 30.691 29.700 -0.643 0.000 1.082 50 E HN 0.436 nan 8.360 nan 0.000 0.395 51 M N 1.687 121.171 119.600 -0.192 0.000 2.456 51 M HA 0.260 4.774 4.480 0.056 0.000 0.324 51 M C 0.095 176.410 176.300 0.025 0.000 1.124 51 M CA -0.756 54.508 55.300 -0.060 0.000 0.959 51 M CB 1.569 34.145 32.600 -0.040 0.000 1.692 51 M HN 0.539 nan 8.290 nan 0.000 0.444 52 S N 1.210 116.972 115.700 0.104 0.000 2.671 52 S HA 0.430 4.933 4.470 0.056 0.000 0.272 52 S C -0.296 174.344 174.600 0.067 0.000 1.174 52 S CA -0.623 57.644 58.200 0.113 0.000 1.004 52 S CB 0.680 63.975 63.200 0.159 0.000 1.077 52 S HN 0.616 nan 8.310 nan 0.000 0.553 53 D N 0.255 120.682 120.400 0.046 0.000 2.360 53 D HA 0.295 4.969 4.640 0.056 0.000 0.242 53 D C -0.194 176.103 176.300 -0.005 0.000 1.184 53 D CA 0.129 54.136 54.000 0.012 0.000 0.930 53 D CB 0.360 41.154 40.800 -0.010 0.000 1.161 53 D HN 0.535 nan 8.370 nan 0.000 0.447 54 M N 1.671 121.260 119.600 -0.018 0.000 2.205 54 M HA 0.364 4.877 4.480 0.056 0.000 0.344 54 M C -0.816 175.415 176.300 -0.116 0.000 1.085 54 M CA -0.058 55.220 55.300 -0.036 0.000 1.001 54 M CB 1.140 33.776 32.600 0.060 0.000 1.626 54 M HN 0.348 nan 8.290 nan 0.000 0.442 55 S N 3.512 118.968 115.700 -0.408 0.000 2.841 55 S HA 0.923 5.427 4.470 0.056 0.000 0.318 55 S C -1.483 172.821 174.600 -0.494 0.000 1.127 55 S CA -0.632 57.268 58.200 -0.500 0.000 0.883 55 S CB 1.266 64.092 63.200 -0.623 0.000 1.271 55 S HN 0.626 nan 8.310 nan 0.000 0.567 56 F N -0.335 119.374 119.950 -0.400 0.000 2.601 56 F HA 0.798 5.362 4.527 0.060 0.000 0.309 56 F C -0.320 175.423 175.800 -0.096 0.000 1.089 56 F CA -0.958 56.801 58.000 -0.401 0.000 0.940 56 F CB 0.761 39.217 39.000 -0.906 0.000 1.273 56 F HN 0.341 nan 8.300 nan 0.000 0.450 57 S N 1.508 117.370 115.700 0.271 0.000 2.655 57 S HA 0.259 4.763 4.470 0.056 0.000 0.265 57 S C 1.084 175.663 174.600 -0.036 0.000 1.240 57 S CA -0.825 57.441 58.200 0.111 0.000 0.986 57 S CB 1.086 64.297 63.200 0.019 0.000 0.985 57 S HN 0.742 nan 8.310 nan 0.000 0.562 58 K N 0.930 121.253 120.400 -0.128 0.000 2.152 58 K HA -0.156 4.198 4.320 0.056 0.000 0.206 58 K C 0.896 177.268 176.600 -0.380 0.000 1.048 58 K CA 1.559 57.681 56.287 -0.274 0.000 0.933 58 K CB -0.292 32.106 32.500 -0.169 0.000 0.721 58 K HN 0.642 nan 8.250 nan 0.000 0.447 59 D N -1.347 118.954 120.400 -0.165 0.000 2.323 59 D HA -0.127 4.547 4.640 0.056 0.000 0.239 59 D C -0.216 176.150 176.300 0.110 0.000 1.129 59 D CA -0.061 53.933 54.000 -0.010 0.000 0.865 59 D CB -0.572 40.248 40.800 0.033 0.000 0.913 59 D HN 0.310 nan 8.370 nan 0.000 0.517 60 W N 0.108 121.339 121.300 -0.115 0.000 2.323 60 W HA -0.301 4.391 4.660 0.055 0.000 0.261 60 W C 0.434 176.728 176.519 -0.375 0.000 1.029 60 W CA 0.717 57.853 57.345 -0.348 0.000 0.499 60 W CB -2.603 26.658 29.460 -0.332 0.000 2.045 60 W HN 0.228 nan 8.180 nan 0.000 1.374 61 S N 0.449 116.142 115.700 -0.012 0.000 2.580 61 S HA 0.611 5.115 4.470 0.056 0.000 0.274 61 S C -0.157 174.285 174.600 -0.262 0.000 1.329 61 S CA -0.711 57.470 58.200 -0.032 0.000 1.036 61 S CB 0.951 64.176 63.200 0.042 0.000 0.919 61 S HN 0.054 nan 8.310 nan 0.000 0.515 62 F N 1.421 121.154 119.950 -0.363 0.000 2.370 62 F HA 0.620 5.176 4.527 0.049 0.000 0.319 62 F C 0.234 175.593 175.800 -0.735 0.000 1.129 62 F CA -0.540 57.088 58.000 -0.620 0.000 1.109 62 F CB 0.826 39.254 39.000 -0.954 0.000 1.262 62 F HN 0.795 nan 8.300 nan 0.000 0.534 63 Y N 0.085 120.242 120.300 -0.238 0.000 2.624 63 Y HA 0.797 5.379 4.550 0.053 0.000 0.334 63 Y C -1.693 174.315 175.900 0.179 0.000 1.155 63 Y CA -1.757 56.325 58.100 -0.029 0.000 1.046 63 Y CB 1.405 39.791 38.460 -0.124 0.000 1.316 63 Y HN 0.665 nan 8.280 nan 0.000 0.457 64 I N 2.367 123.170 120.570 0.388 0.000 2.882 64 I HA 0.507 4.711 4.170 0.056 0.000 0.298 64 I C -2.294 174.063 176.117 0.402 0.000 1.462 64 I CA -1.134 60.360 61.300 0.323 0.000 1.000 64 I CB 2.310 40.457 38.000 0.246 0.000 1.340 64 I HN 0.838 nan 8.210 nan 0.000 0.462 65 L N 6.306 127.760 121.223 0.384 0.000 2.305 65 L HA 0.867 5.240 4.340 0.056 0.000 0.284 65 L C -0.637 176.371 176.870 0.230 0.000 1.013 65 L CA 0.018 55.084 54.840 0.376 0.000 0.819 65 L CB 1.323 43.579 42.059 0.329 0.000 1.227 65 L HN 0.616 nan 8.230 nan 0.000 0.417 66 A N 3.850 126.758 122.820 0.148 0.000 2.324 66 A HA 0.817 5.171 4.320 0.056 0.000 0.330 66 A C -1.245 176.361 177.584 0.037 0.000 1.165 66 A CA -0.209 51.840 52.037 0.020 0.000 0.813 66 A CB 0.424 19.406 19.000 -0.029 0.000 1.197 66 A HN 1.035 nan 8.150 nan 0.000 0.484 67 H N -1.464 117.551 119.070 -0.091 0.000 3.064 67 H HA 0.806 5.395 4.556 0.056 0.000 0.352 67 H C -0.923 174.330 175.328 -0.124 0.000 1.260 67 H CA -0.099 55.862 56.048 -0.145 0.000 1.160 67 H CB 1.392 31.072 29.762 -0.136 0.000 1.879 67 H HN 0.641 nan 8.280 nan 0.000 0.544 68 T N 0.803 115.335 114.554 -0.035 0.000 2.932 68 T HA 0.308 4.692 4.350 0.056 0.000 0.318 68 T C -1.371 173.345 174.700 0.027 0.000 1.265 68 T CA -0.893 61.181 62.100 -0.044 0.000 1.036 68 T CB 1.265 70.071 68.868 -0.102 0.000 1.209 68 T HN 0.817 nan 8.240 nan 0.000 0.484 69 E N 3.252 123.497 120.200 0.075 0.000 2.343 69 E HA 0.613 4.997 4.350 0.056 0.000 0.269 69 E C -0.743 175.986 176.600 0.216 0.000 1.047 69 E CA -0.654 55.821 56.400 0.126 0.000 0.874 69 E CB 0.870 30.611 29.700 0.068 0.000 1.033 69 E HN 0.500 nan 8.360 nan 0.000 0.409 70 F N -1.585 118.298 119.950 -0.111 0.000 2.719 70 F HA 0.442 5.004 4.527 0.058 0.000 0.309 70 F C -1.492 174.266 175.800 -0.069 0.000 1.138 70 F CA -1.257 56.685 58.000 -0.095 0.000 0.943 70 F CB 1.723 40.593 39.000 -0.217 0.000 1.304 70 F HN 0.309 nan 8.300 nan 0.000 0.445 71 T N 4.738 119.135 114.554 -0.261 0.000 2.842 71 T HA 0.544 4.928 4.350 0.056 0.000 0.308 71 T C -2.731 171.840 174.700 -0.214 0.000 1.041 71 T CA -1.788 60.109 62.100 -0.338 0.000 0.964 71 T CB 0.647 69.451 68.868 -0.108 0.000 0.972 71 T HN 0.648 nan 8.240 nan 0.000 0.460 72 P HA 0.275 nan 4.420 nan 0.000 0.269 72 P C -0.530 176.872 177.300 0.171 0.000 1.215 72 P CA -0.089 63.075 63.100 0.107 0.000 0.780 72 P CB 0.779 32.571 31.700 0.152 0.000 0.898 73 T N 0.657 115.381 114.554 0.283 0.000 2.906 73 T HA 0.113 4.496 4.350 0.056 0.000 0.295 73 T C 0.996 175.807 174.700 0.184 0.000 1.061 73 T CA -0.429 61.783 62.100 0.188 0.000 1.000 73 T CB 1.796 70.764 68.868 0.168 0.000 1.103 73 T HN 0.475 nan 8.240 nan 0.000 0.486 74 E N 0.723 120.993 120.200 0.117 0.000 2.333 74 E HA -0.133 4.250 4.350 0.056 0.000 0.198 74 E C 1.470 178.121 176.600 0.086 0.000 1.007 74 E CA 1.173 57.626 56.400 0.089 0.000 0.845 74 E CB 0.293 30.027 29.700 0.056 0.000 0.766 74 E HN 0.591 nan 8.360 nan 0.000 0.507 75 T N 0.031 114.642 114.554 0.095 0.000 3.038 75 T HA -0.037 4.347 4.350 0.056 0.000 0.244 75 T C -0.307 174.442 174.700 0.080 0.000 1.016 75 T CA 0.298 62.441 62.100 0.073 0.000 1.098 75 T CB 0.004 68.902 68.868 0.050 0.000 0.954 75 T HN 0.257 nan 8.240 nan 0.000 0.469 76 D N 2.310 122.772 120.400 0.104 0.000 2.382 76 D HA 0.349 5.022 4.640 0.056 0.000 0.245 76 D C 0.270 176.614 176.300 0.075 0.000 1.120 76 D CA -0.294 53.729 54.000 0.038 0.000 0.890 76 D CB 0.750 41.536 40.800 -0.022 0.000 1.201 76 D HN 0.309 nan 8.370 nan 0.000 0.433 77 T N -1.127 113.405 114.554 -0.036 0.000 2.925 77 T HA 0.597 4.981 4.350 0.056 0.000 0.285 77 T C -0.963 173.679 174.700 -0.097 0.000 1.021 77 T CA -0.773 61.388 62.100 0.101 0.000 1.042 77 T CB 0.614 69.566 68.868 0.140 0.000 1.037 77 T HN 0.390 nan 8.240 nan 0.000 0.481 78 Y N -0.065 120.407 120.300 0.287 0.000 2.545 78 Y HA 0.773 5.356 4.550 0.055 0.000 0.348 78 Y C 0.310 176.267 175.900 0.096 0.000 1.002 78 Y CA -0.846 57.326 58.100 0.120 0.000 1.039 78 Y CB 2.422 40.849 38.460 -0.055 0.000 1.271 78 Y HN 1.211 nan 8.280 nan 0.000 0.467 79 A N 0.286 123.140 122.820 0.056 0.000 2.588 79 A HA 0.748 5.101 4.320 0.056 0.000 0.290 79 A C -1.918 175.573 177.584 -0.155 0.000 1.136 79 A CA -0.742 51.196 52.037 -0.166 0.000 0.681 79 A CB 1.342 19.956 19.000 -0.643 0.000 1.282 79 A HN 0.840 nan 8.150 nan 0.000 0.421 80 c N 0.765 119.254 118.600 -0.184 0.000 2.432 80 c HA 0.751 5.354 4.570 0.056 0.000 0.334 80 c C -0.278 173.730 174.090 -0.136 0.000 1.155 80 c CA -0.475 55.774 56.329 -0.132 0.000 1.335 80 c CB 0.105 42.562 42.510 -0.089 0.000 1.964 80 c HN 0.856 nan 8.230 nan 0.000 0.444 81 R N 4.899 125.326 120.500 -0.122 0.000 2.294 81 R HA 0.756 5.129 4.340 0.056 0.000 0.319 81 R C -1.460 174.790 176.300 -0.085 0.000 0.984 81 R CA -0.249 55.790 56.100 -0.101 0.000 0.861 81 R CB 1.255 31.500 30.300 -0.090 0.000 1.104 81 R HN 0.638 nan 8.270 nan 0.000 0.451 82 V N 4.905 124.775 119.914 -0.075 0.000 2.540 82 V HA 0.373 4.527 4.120 0.056 0.000 0.302 82 V C -0.463 175.597 176.094 -0.057 0.000 1.035 82 V CA -0.824 61.423 62.300 -0.087 0.000 0.873 82 V CB 1.896 33.652 31.823 -0.111 0.000 0.992 82 V HN 0.725 nan 8.190 nan 0.000 0.428 83 K N 2.978 123.343 120.400 -0.060 0.000 2.307 83 K HA 0.671 5.024 4.320 0.056 0.000 0.263 83 K C -1.200 175.406 176.600 0.010 0.000 0.973 83 K CA -0.675 55.601 56.287 -0.019 0.000 0.846 83 K CB 1.475 33.962 32.500 -0.022 0.000 1.100 83 K HN 0.869 nan 8.250 nan 0.000 0.438 84 H N 0.916 119.947 119.070 -0.065 0.000 2.996 84 H HA 0.026 4.603 4.556 0.035 0.000 0.368 84 H C 0.474 175.811 175.328 0.016 0.000 1.185 84 H CA -0.588 55.432 56.048 -0.048 0.000 1.160 84 H CB 1.423 31.123 29.762 -0.103 0.000 1.820 84 H HN 0.730 nan 8.280 nan 0.000 0.547 85 D N 2.054 122.179 120.400 -0.458 0.000 2.172 85 D HA -0.232 4.441 4.640 0.056 0.000 0.196 85 D C 1.417 177.706 176.300 -0.018 0.000 0.999 85 D CA 2.024 55.894 54.000 -0.217 0.000 0.856 85 D CB -0.298 40.345 40.800 -0.261 0.000 0.934 85 D HN 0.450 nan 8.370 nan 0.000 0.453 86 S N -0.857 114.950 115.700 0.178 0.000 2.537 86 S HA -0.052 4.452 4.470 0.056 0.000 0.240 86 S C 1.175 175.871 174.600 0.159 0.000 0.981 86 S CA 0.146 58.496 58.200 0.250 0.000 0.948 86 S CB -0.453 62.987 63.200 0.401 0.000 0.759 86 S HN 0.330 nan 8.310 nan 0.000 0.531 87 M N 0.110 119.789 119.600 0.131 0.000 2.395 87 M HA 0.600 5.114 4.480 0.056 0.000 0.307 87 M C 0.930 177.260 176.300 0.050 0.000 1.091 87 M CA -0.361 54.989 55.300 0.083 0.000 0.919 87 M CB 2.126 34.776 32.600 0.082 0.000 1.662 87 M HN 0.060 nan 8.290 nan 0.000 0.440 88 A N 1.381 124.224 122.820 0.038 0.000 1.897 88 A HA 0.049 4.403 4.320 0.056 0.000 0.215 88 A C 0.707 178.304 177.584 0.021 0.000 1.181 88 A CA 1.300 53.352 52.037 0.025 0.000 0.620 88 A CB 0.100 19.114 19.000 0.023 0.000 0.821 88 A HN 0.768 nan 8.150 nan 0.000 0.443 89 E N -0.616 119.599 120.200 0.025 0.000 2.263 89 E HA 0.463 4.847 4.350 0.056 0.000 0.264 89 E C -2.831 173.782 176.600 0.021 0.000 0.923 89 E CA -2.417 53.996 56.400 0.021 0.000 0.802 89 E CB 0.668 30.382 29.700 0.023 0.000 1.228 89 E HN 0.015 nan 8.360 nan 0.000 0.417 90 P HA 0.109 nan 4.420 nan 0.000 0.271 90 P C -0.605 176.698 177.300 0.005 0.000 1.216 90 P CA -0.139 62.963 63.100 0.003 0.000 0.771 90 P CB 0.471 32.167 31.700 -0.008 0.000 0.864 91 K N 2.000 122.399 120.400 -0.001 0.000 2.211 91 K HA 0.404 4.758 4.320 0.056 0.000 0.275 91 K C -0.789 175.798 176.600 -0.022 0.000 1.024 91 K CA -0.098 56.192 56.287 0.004 0.000 0.887 91 K CB 0.235 32.741 32.500 0.009 0.000 1.084 91 K HN 0.291 nan 8.250 nan 0.000 0.463 92 T N 3.689 118.232 114.554 -0.018 0.000 2.758 92 T HA 0.380 4.764 4.350 0.056 0.000 0.285 92 T C -0.954 173.699 174.700 -0.079 0.000 0.981 92 T CA -0.660 61.377 62.100 -0.104 0.000 0.965 92 T CB 1.017 69.790 68.868 -0.159 0.000 0.927 92 T HN 0.264 nan 8.240 nan 0.000 0.448 93 V N 4.715 124.563 119.914 -0.111 0.000 2.384 93 V HA 0.387 4.540 4.120 0.056 0.000 0.287 93 V C -0.808 175.256 176.094 -0.050 0.000 1.020 93 V CA -0.950 61.356 62.300 0.010 0.000 0.850 93 V CB 0.547 32.402 31.823 0.052 0.000 0.987 93 V HN 0.772 nan 8.190 nan 0.000 0.436 94 Y N 2.533 122.899 120.300 0.111 0.000 2.307 94 Y HA 0.323 4.906 4.550 0.056 0.000 0.324 94 Y C 0.093 176.137 175.900 0.240 0.000 1.238 94 Y CA -0.233 57.959 58.100 0.155 0.000 1.280 94 Y CB 0.759 39.289 38.460 0.116 0.000 1.248 94 Y HN 0.736 nan 8.280 nan 0.000 0.508 95 W N 4.095 125.517 121.300 0.203 0.000 2.287 95 W HA 0.209 4.901 4.660 0.055 0.000 0.313 95 W C -0.684 175.933 176.519 0.163 0.000 1.267 95 W CA -1.000 56.434 57.345 0.149 0.000 1.201 95 W CB 0.547 30.073 29.460 0.110 0.000 1.196 95 W HN 0.389 nan 8.180 nan 0.000 0.536 96 D N 5.864 126.214 120.400 -0.084 0.000 2.454 96 D HA 0.161 4.835 4.640 0.056 0.000 0.225 96 D C 1.315 177.254 176.300 -0.601 0.000 1.081 96 D CA -0.216 53.626 54.000 -0.264 0.000 0.864 96 D CB 0.837 41.614 40.800 -0.039 0.000 1.040 96 D HN 0.388 nan 8.370 nan 0.000 0.517 97 R N 2.177 122.176 120.500 -0.835 0.000 2.174 97 R HA -0.171 4.203 4.340 0.056 0.000 0.253 97 R C 0.562 176.678 176.300 -0.306 0.000 1.165 97 R CA 1.284 56.925 56.100 -0.765 0.000 0.984 97 R CB -0.274 29.721 30.300 -0.507 0.000 0.873 97 R HN 0.547 nan 8.270 nan 0.000 0.456 98 D N -1.336 118.949 120.400 -0.191 0.000 2.788 98 D HA 0.049 4.723 4.640 0.056 0.000 0.289 98 D C 0.581 176.863 176.300 -0.031 0.000 1.340 98 D CA -0.375 53.581 54.000 -0.074 0.000 0.831 98 D CB -0.041 40.726 40.800 -0.056 0.000 1.103 98 D HN -0.197 nan 8.370 nan 0.000 0.476 99 M N 0.000 119.591 119.600 -0.016 0.000 2.572 99 M HA 0.000 4.514 4.480 0.056 0.000 0.227 99 M CA 0.000 55.324 55.300 0.040 0.000 0.988 99 M CB 0.000 32.669 32.600 0.116 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411