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 1s1h_1_J DATA FIRST_RESID 21 DATA SEQUENCE KIRITLTSTK VKQLENVSSN IVKNAEQHNL VKKGPVRLPT KVLKISTRKT DATA SEQUENCE PNGEGSKTWE TYEMRIHKRY IDLEAPVQIV KRITQITIEP GVDVEVV 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 21 K HA 0.000 nan 4.320 nan 0.000 0.191 21 K C 0.000 176.615 176.600 0.026 0.000 0.988 21 K CA 0.000 56.298 56.287 0.019 0.000 0.838 21 K CB 0.000 32.508 32.500 0.013 0.000 1.064 22 I N 2.851 123.439 120.570 0.031 0.000 2.291 22 I HA 0.311 4.481 4.170 0.000 0.000 0.290 22 I C 0.308 176.457 176.117 0.053 0.000 1.050 22 I CA -0.644 60.678 61.300 0.037 0.000 1.245 22 I CB 0.755 38.775 38.000 0.033 0.000 1.405 22 I HN 0.120 nan 8.210 nan 0.000 0.478 23 R N 6.775 127.315 120.500 0.067 0.000 2.308 23 R HA 0.585 4.925 4.340 0.000 0.000 0.305 23 R C -0.673 175.695 176.300 0.113 0.000 1.053 23 R CA -0.447 55.722 56.100 0.115 0.000 0.957 23 R CB 1.244 31.631 30.300 0.145 0.000 1.022 23 R HN 0.537 nan 8.270 nan 0.000 0.461 24 I N 1.081 121.724 120.570 0.121 0.000 2.441 24 I HA 0.208 4.378 4.170 0.000 0.000 0.295 24 I C 0.254 176.351 176.117 -0.035 0.000 0.994 24 I CA -0.519 60.807 61.300 0.043 0.000 1.144 24 I CB 2.245 40.262 38.000 0.027 0.000 1.314 24 I HN 0.413 nan 8.210 nan 0.000 0.445 25 T N 6.976 121.455 114.554 -0.125 0.000 2.809 25 T HA 0.677 5.027 4.350 0.000 0.000 0.284 25 T C -1.014 173.561 174.700 -0.208 0.000 0.992 25 T CA -0.391 61.512 62.100 -0.329 0.000 0.957 25 T CB 0.424 69.101 68.868 -0.318 0.000 0.942 25 T HN 0.243 nan 8.240 nan 0.000 0.439 26 L N 4.318 125.411 121.223 -0.217 0.000 2.333 26 L HA 0.654 4.994 4.340 0.000 0.000 0.280 26 L C 0.402 177.210 176.870 -0.103 0.000 1.004 26 L CA -0.376 54.394 54.840 -0.116 0.000 0.820 26 L CB 2.040 44.056 42.059 -0.072 0.000 1.247 26 L HN 0.622 nan 8.230 nan 0.000 0.416 27 T N 1.614 116.130 114.554 -0.063 0.000 2.893 27 T HA 0.896 5.246 4.350 0.000 0.000 0.291 27 T C -0.818 173.885 174.700 0.005 0.000 1.028 27 T CA -0.199 61.884 62.100 -0.028 0.000 0.995 27 T CB 1.167 70.014 68.868 -0.035 0.000 1.051 27 T HN 0.797 nan 8.240 nan 0.000 0.470 28 S N 1.732 117.466 115.700 0.056 0.000 2.595 28 S HA 0.353 4.823 4.470 0.000 0.000 0.270 28 S C 0.688 175.380 174.600 0.153 0.000 1.145 28 S CA 0.002 58.236 58.200 0.057 0.000 0.825 28 S CB 1.032 64.238 63.200 0.009 0.000 1.107 28 S HN 0.621 nan 8.310 nan 0.000 0.461 29 T N 0.107 114.726 114.554 0.108 0.000 2.812 29 T HA 0.136 4.486 4.350 0.000 0.000 0.264 29 T C 0.507 175.258 174.700 0.086 0.000 1.042 29 T CA 1.471 63.668 62.100 0.161 0.000 1.140 29 T CB -0.522 68.394 68.868 0.080 0.000 0.870 29 T HN 0.626 nan 8.240 nan 0.000 0.445 30 K N 1.497 121.860 120.400 -0.062 0.000 2.183 30 K HA 0.378 4.698 4.320 0.000 0.000 0.274 30 K C 1.117 177.518 176.600 -0.332 0.000 1.009 30 K CA -0.343 55.835 56.287 -0.181 0.000 0.888 30 K CB 1.460 33.905 32.500 -0.092 0.000 1.078 30 K HN 0.014 nan 8.250 nan 0.000 0.459 31 V N 1.466 121.076 119.914 -0.506 0.000 2.407 31 V HA -0.137 3.983 4.120 0.000 0.000 0.248 31 V C 1.879 177.854 176.094 -0.198 0.000 1.055 31 V CA 1.619 63.652 62.300 -0.446 0.000 1.049 31 V CB -0.586 31.036 31.823 -0.336 0.000 0.662 31 V HN 0.738 nan 8.190 nan 0.000 0.455 32 K N 0.497 120.812 120.400 -0.140 0.000 2.103 32 K HA -0.053 4.267 4.320 0.000 0.000 0.204 32 K C 2.320 178.879 176.600 -0.068 0.000 1.052 32 K CA 1.547 57.785 56.287 -0.081 0.000 0.945 32 K CB -0.478 31.987 32.500 -0.058 0.000 0.722 32 K HN 0.652 nan 8.250 nan 0.000 0.443 33 Q N -0.138 119.617 119.800 -0.074 0.000 2.170 33 Q HA -0.117 4.223 4.340 0.000 0.000 0.203 33 Q C 1.935 177.907 176.000 -0.046 0.000 0.976 33 Q CA 1.311 57.084 55.803 -0.051 0.000 0.858 33 Q CB -0.049 28.663 28.738 -0.045 0.000 0.907 33 Q HN 0.318 nan 8.270 nan 0.000 0.433 34 L N 0.291 121.478 121.223 -0.059 0.000 2.095 34 L HA -0.119 4.221 4.340 0.000 0.000 0.204 34 L C 2.292 179.143 176.870 -0.033 0.000 1.080 34 L CA 0.702 55.517 54.840 -0.042 0.000 0.759 34 L CB -0.357 41.680 42.059 -0.038 0.000 0.914 34 L HN 0.183 nan 8.230 nan 0.000 0.439 35 E N 0.443 120.620 120.200 -0.039 0.000 2.085 35 E HA -0.190 4.160 4.350 0.000 0.000 0.194 35 E C 1.855 178.444 176.600 -0.019 0.000 0.994 35 E CA 1.004 57.389 56.400 -0.025 0.000 0.801 35 E CB -0.269 29.414 29.700 -0.028 0.000 0.743 35 E HN 0.520 nan 8.360 nan 0.000 0.453 36 N N 0.754 119.440 118.700 -0.023 0.000 2.080 36 N HA -0.134 4.607 4.740 0.000 0.000 0.189 36 N C 2.279 177.781 175.510 -0.014 0.000 1.036 36 N CA 1.872 54.912 53.050 -0.017 0.000 0.846 36 N CB -0.482 37.994 38.487 -0.018 0.000 1.015 36 N HN 0.170 nan 8.380 nan 0.000 0.423 37 V N 0.474 120.379 119.914 -0.016 0.000 2.237 37 V HA -0.184 3.936 4.120 0.000 0.000 0.245 37 V C 2.547 178.636 176.094 -0.010 0.000 1.046 37 V CA 2.429 64.721 62.300 -0.013 0.000 1.007 37 V CB -1.431 30.382 31.823 -0.016 0.000 0.638 37 V HN 0.349 nan 8.190 nan 0.000 0.445 38 S N 0.252 115.946 115.700 -0.011 0.000 2.419 38 S HA -0.213 4.257 4.470 0.000 0.000 0.233 38 S C 2.181 176.782 174.600 0.000 0.000 1.016 38 S CA 1.762 59.959 58.200 -0.006 0.000 0.974 38 S CB -0.830 62.368 63.200 -0.005 0.000 0.786 38 S HN 0.731 nan 8.310 nan 0.000 0.492 39 S N 2.066 117.765 115.700 -0.002 0.000 2.383 39 S HA -0.115 4.355 4.470 0.000 0.000 0.227 39 S C 2.047 176.648 174.600 0.001 0.000 1.026 39 S CA 1.134 59.334 58.200 0.000 0.000 0.981 39 S CB -0.830 62.369 63.200 -0.002 0.000 0.818 39 S HN 0.653 nan 8.310 nan 0.000 0.472 40 N N 1.252 119.952 118.700 -0.000 0.000 2.084 40 N HA -0.079 4.661 4.740 0.000 0.000 0.190 40 N C 1.565 177.077 175.510 0.005 0.000 1.030 40 N CA 1.527 54.578 53.050 0.001 0.000 0.849 40 N CB -0.480 38.007 38.487 0.000 0.000 1.012 40 N HN 0.371 nan 8.380 nan 0.000 0.423 41 I N 0.658 121.231 120.570 0.006 0.000 2.361 41 I HA -0.179 3.991 4.170 0.000 0.000 0.251 41 I C 2.290 178.414 176.117 0.012 0.000 1.133 41 I CA 0.482 61.788 61.300 0.010 0.000 1.413 41 I CB -0.485 37.520 38.000 0.009 0.000 1.073 41 I HN -0.059 nan 8.210 nan 0.000 0.424 42 V N 0.330 120.250 119.914 0.009 0.000 2.307 42 V HA -0.266 3.854 4.120 0.000 0.000 0.245 42 V C 2.541 178.638 176.094 0.004 0.000 1.045 42 V CA 1.843 64.149 62.300 0.009 0.000 1.024 42 V CB -0.654 31.175 31.823 0.009 0.000 0.651 42 V HN 0.333 nan 8.190 nan 0.000 0.449 43 K N 0.930 121.331 120.400 0.002 0.000 2.057 43 K HA -0.115 4.205 4.320 0.000 0.000 0.206 43 K C 1.793 178.390 176.600 -0.005 0.000 1.050 43 K CA 1.804 58.089 56.287 -0.004 0.000 0.935 43 K CB -0.503 31.995 32.500 -0.003 0.000 0.715 43 K HN 0.631 nan 8.250 nan 0.000 0.439 44 N N -0.305 118.398 118.700 0.006 0.000 2.058 44 N HA -0.147 4.593 4.740 0.000 0.000 0.191 44 N C 1.703 177.224 175.510 0.019 0.000 1.037 44 N CA 1.046 54.105 53.050 0.016 0.000 0.848 44 N CB -0.248 38.256 38.487 0.028 0.000 1.021 44 N HN 0.257 nan 8.380 nan 0.000 0.422 45 A N 1.594 124.427 122.820 0.022 0.000 2.070 45 A HA -0.141 4.180 4.320 0.000 0.000 0.220 45 A C 1.856 179.439 177.584 -0.003 0.000 1.159 45 A CA 1.119 53.173 52.037 0.029 0.000 0.656 45 A CB -0.217 18.800 19.000 0.029 0.000 0.800 45 A HN 0.202 nan 8.150 nan 0.000 0.453 46 E N 0.061 120.247 120.200 -0.022 0.000 2.209 46 E HA -0.204 4.146 4.350 0.000 0.000 0.196 46 E C 1.936 178.476 176.600 -0.100 0.000 0.993 46 E CA 1.052 57.426 56.400 -0.043 0.000 0.819 46 E CB -0.205 29.472 29.700 -0.038 0.000 0.745 46 E HN 0.657 nan 8.360 nan 0.000 0.477 47 Q N -0.279 119.425 119.800 -0.160 0.000 2.123 47 Q HA -0.058 4.282 4.340 0.000 0.000 0.199 47 Q C 0.527 176.117 176.000 -0.682 0.000 0.966 47 Q CA 1.004 56.559 55.803 -0.413 0.000 0.845 47 Q CB 0.173 28.646 28.738 -0.443 0.000 0.907 47 Q HN 0.464 nan 8.270 nan 0.000 0.439 48 H N 0.406 119.479 119.070 0.004 0.000 2.514 48 H HA 0.333 4.889 4.556 0.000 0.000 0.226 48 H C -0.080 175.250 175.328 0.005 0.000 1.421 48 H CA -0.243 55.807 56.048 0.004 0.000 1.394 48 H CB 0.034 29.798 29.762 0.004 0.000 1.701 48 H HN 0.354 nan 8.280 nan 0.000 0.515 49 N N 0.164 118.898 118.700 0.057 0.000 3.321 49 N HA -0.036 4.704 4.740 0.000 0.000 0.318 49 N C -0.323 175.197 175.510 0.018 0.000 1.340 49 N CA -0.741 52.335 53.050 0.044 0.000 0.824 49 N CB 1.335 39.849 38.487 0.045 0.000 1.780 49 N HN 0.175 nan 8.380 nan 0.000 0.393 50 L N -0.629 120.603 121.223 0.016 0.000 2.603 50 L HA 0.629 4.969 4.340 0.000 0.000 0.173 50 L C 0.178 177.049 176.870 0.002 0.000 1.087 50 L CA -0.669 54.176 54.840 0.008 0.000 1.011 50 L CB -0.140 41.925 42.059 0.009 0.000 1.695 50 L HN 0.358 nan 8.230 nan 0.000 0.494 51 V N 1.034 120.949 119.914 0.001 0.000 2.370 51 V HA 0.287 4.407 4.120 0.000 0.000 0.283 51 V C 0.329 176.426 176.094 0.005 0.000 1.023 51 V CA -0.634 61.665 62.300 -0.001 0.000 0.857 51 V CB 1.086 32.907 31.823 -0.004 0.000 0.985 51 V HN 0.789 nan 8.190 nan 0.000 0.443 52 K N 4.407 124.812 120.400 0.008 0.000 2.344 52 K HA 0.015 4.335 4.320 0.000 0.000 0.260 52 K C 1.103 177.712 176.600 0.015 0.000 0.988 52 K CA 0.255 56.551 56.287 0.015 0.000 0.909 52 K CB 0.595 33.106 32.500 0.018 0.000 0.968 52 K HN 0.730 nan 8.250 nan 0.000 0.505 53 K N 0.992 121.405 120.400 0.022 0.000 2.211 53 K HA 0.006 4.326 4.320 0.000 0.000 0.203 53 K C -0.251 176.362 176.600 0.022 0.000 1.050 53 K CA 1.267 57.566 56.287 0.020 0.000 0.945 53 K CB -0.338 32.177 32.500 0.025 0.000 0.732 53 K HN 0.816 nan 8.250 nan 0.000 0.451 54 G N 0.791 109.607 108.800 0.027 0.000 2.907 54 G HA2 -0.106 3.854 3.960 0.000 0.000 0.686 54 G HA3 -0.106 3.854 3.960 0.000 0.000 0.686 54 G C -2.740 172.183 174.900 0.038 0.000 1.115 54 G CA -0.522 44.593 45.100 0.025 0.000 0.760 54 G HN 0.069 nan 8.290 nan 0.000 0.620 55 P HA 0.253 nan 4.420 nan 0.000 0.256 55 P C 0.489 177.823 177.300 0.057 0.000 1.189 55 P CA 0.326 63.453 63.100 0.046 0.000 0.808 55 P CB 1.146 32.863 31.700 0.030 0.000 0.793 56 V N 6.089 126.057 119.914 0.089 0.000 2.546 56 V HA 0.126 4.246 4.120 0.000 0.000 0.284 56 V C 2.115 178.276 176.094 0.112 0.000 1.050 56 V CA -0.522 61.835 62.300 0.094 0.000 0.981 56 V CB 0.872 32.757 31.823 0.104 0.000 0.990 56 V HN 0.573 nan 8.190 nan 0.000 0.474 57 R N 5.254 125.805 120.500 0.086 0.000 2.070 57 R HA 0.031 4.371 4.340 0.000 0.000 0.233 57 R C -0.008 176.355 176.300 0.106 0.000 1.137 57 R CA 0.549 56.698 56.100 0.082 0.000 0.945 57 R CB -0.427 29.910 30.300 0.062 0.000 0.845 57 R HN 0.511 nan 8.270 nan 0.000 0.430 58 L N 2.125 123.420 121.223 0.120 0.000 3.086 58 L HA -0.076 4.264 4.340 0.000 0.000 0.560 58 L C -2.166 174.754 176.870 0.084 0.000 1.001 58 L CA 0.007 54.926 54.840 0.132 0.000 1.293 58 L CB -1.436 40.762 42.059 0.233 0.000 1.368 58 L HN 0.418 nan 8.230 nan 0.000 0.663 59 P HA 0.007 nan 4.420 nan 0.000 0.269 59 P C 0.060 177.368 177.300 0.012 0.000 1.205 59 P CA 0.183 63.303 63.100 0.035 0.000 0.780 59 P CB 0.430 32.144 31.700 0.024 0.000 0.858 60 T N 2.782 117.323 114.554 -0.022 0.000 2.767 60 T HA 0.313 4.664 4.350 0.000 0.000 0.288 60 T C 0.265 174.907 174.700 -0.095 0.000 0.963 60 T CA -0.597 61.439 62.100 -0.106 0.000 1.019 60 T CB 0.493 69.233 68.868 -0.214 0.000 0.923 60 T HN 0.389 nan 8.240 nan 0.000 0.468 61 K N 2.446 122.787 120.400 -0.098 0.000 2.182 61 K HA 0.581 4.901 4.320 0.000 0.000 0.262 61 K C -1.039 175.513 176.600 -0.080 0.000 0.957 61 K CA -0.802 55.446 56.287 -0.064 0.000 0.842 61 K CB 1.172 33.651 32.500 -0.036 0.000 1.099 61 K HN 0.281 nan 8.250 nan 0.000 0.438 62 V N 3.276 123.158 119.914 -0.053 0.000 2.472 62 V HA 0.367 4.487 4.120 0.000 0.000 0.290 62 V C -0.473 175.610 176.094 -0.018 0.000 1.037 62 V CA -1.005 61.271 62.300 -0.041 0.000 0.908 62 V CB 1.217 33.024 31.823 -0.027 0.000 0.985 62 V HN 0.598 nan 8.190 nan 0.000 0.454 63 L N 4.975 126.194 121.223 -0.006 0.000 2.341 63 L HA 0.601 4.941 4.340 0.000 0.000 0.278 63 L C -0.302 176.585 176.870 0.029 0.000 1.005 63 L CA -0.548 54.296 54.840 0.008 0.000 0.818 63 L CB 1.694 43.757 42.059 0.007 0.000 1.259 63 L HN 0.457 nan 8.230 nan 0.000 0.418 64 K N 3.883 124.301 120.400 0.030 0.000 2.235 64 K HA 0.683 5.003 4.320 0.000 0.000 0.266 64 K C -1.004 175.629 176.600 0.055 0.000 0.980 64 K CA -0.160 56.154 56.287 0.044 0.000 0.849 64 K CB 1.814 34.328 32.500 0.023 0.000 1.098 64 K HN 0.515 nan 8.250 nan 0.000 0.445 65 I N 1.122 121.751 120.570 0.097 0.000 2.466 65 I HA 0.343 4.513 4.170 0.000 0.000 0.289 65 I C -1.104 175.089 176.117 0.127 0.000 1.026 65 I CA -0.323 61.038 61.300 0.101 0.000 1.078 65 I CB 1.587 39.651 38.000 0.108 0.000 1.249 65 I HN 0.453 nan 8.210 nan 0.000 0.429 66 S N 5.207 120.957 115.700 0.085 0.000 2.498 66 S HA 0.601 5.071 4.470 0.000 0.000 0.324 66 S C -0.378 174.288 174.600 0.110 0.000 1.071 66 S CA -0.419 57.831 58.200 0.082 0.000 1.113 66 S CB 1.465 64.678 63.200 0.021 0.000 0.976 66 S HN 0.751 nan 8.310 nan 0.000 0.462 67 T N 1.968 116.621 114.554 0.164 0.000 2.671 67 T HA 0.430 4.780 4.350 0.000 0.000 0.300 67 T C -1.045 173.766 174.700 0.185 0.000 1.238 67 T CA -0.888 61.303 62.100 0.151 0.000 1.020 67 T CB 0.852 69.793 68.868 0.121 0.000 1.503 67 T HN 0.540 nan 8.240 nan 0.000 0.497 68 R N 1.754 122.338 120.500 0.140 0.000 2.537 68 R HA 0.231 4.571 4.340 0.000 0.000 0.280 68 R C 1.476 177.848 176.300 0.119 0.000 1.058 68 R CA -0.218 55.953 56.100 0.118 0.000 1.057 68 R CB 0.516 30.858 30.300 0.071 0.000 0.973 68 R HN 0.585 nan 8.270 nan 0.000 0.438 69 K N 1.230 121.694 120.400 0.106 0.000 2.026 69 K HA -0.126 4.194 4.320 0.000 0.000 0.208 69 K C 0.841 177.490 176.600 0.081 0.000 1.048 69 K CA 1.426 57.792 56.287 0.131 0.000 0.929 69 K CB 0.131 32.684 32.500 0.088 0.000 0.713 69 K HN 0.514 nan 8.250 nan 0.000 0.439 70 T N 0.562 115.140 114.554 0.040 0.000 2.897 70 T HA 0.363 4.713 4.350 0.000 0.000 0.278 70 T C -2.613 172.098 174.700 0.019 0.000 0.981 70 T CA -2.476 59.636 62.100 0.021 0.000 0.973 70 T CB 1.241 70.113 68.868 0.006 0.000 1.092 70 T HN 0.057 nan 8.240 nan 0.000 0.543 71 P HA 0.156 nan 4.420 nan 0.000 0.279 71 P C -0.509 176.795 177.300 0.007 0.000 1.282 71 P CA -0.639 62.466 63.100 0.009 0.000 0.788 71 P CB 0.239 31.941 31.700 0.002 0.000 1.139 72 N N -0.021 118.683 118.700 0.007 0.000 2.365 72 N HA 0.069 4.809 4.740 0.000 0.000 0.265 72 N C 0.516 176.026 175.510 0.001 0.000 1.288 72 N CA 1.508 54.562 53.050 0.005 0.000 0.869 72 N CB -0.227 38.263 38.487 0.006 0.000 1.071 72 N HN 0.673 nan 8.380 nan 0.000 0.480 73 G N 3.059 111.858 108.800 -0.002 0.000 2.520 73 G HA2 -0.069 3.891 3.960 0.000 0.000 0.067 73 G HA3 -0.069 3.891 3.960 0.000 0.000 0.067 73 G C -1.165 173.729 174.900 -0.011 0.000 0.977 73 G CA -0.591 44.506 45.100 -0.006 0.000 1.152 73 G HN 0.580 nan 8.290 nan 0.000 0.479 74 E N 0.998 121.190 120.200 -0.014 0.000 2.360 74 E HA 0.430 4.780 4.350 0.000 0.000 0.269 74 E C 0.849 177.431 176.600 -0.031 0.000 1.022 74 E CA 0.525 56.912 56.400 -0.021 0.000 0.887 74 E CB 0.345 30.032 29.700 -0.021 0.000 0.990 74 E HN 2.027 nan 8.360 nan 0.000 0.426 75 G N 3.529 112.303 108.800 -0.044 0.000 2.367 75 G HA2 -0.264 3.696 3.960 0.000 0.000 0.295 75 G HA3 -0.264 3.696 3.960 0.000 0.000 0.295 75 G C 0.611 175.471 174.900 -0.067 0.000 1.019 75 G CA 0.536 45.594 45.100 -0.070 0.000 1.224 75 G HN 0.503 nan 8.290 nan 0.000 0.510 76 S N -0.416 115.256 115.700 -0.047 0.000 2.447 76 S HA -0.062 4.408 4.470 0.000 0.000 0.233 76 S C 2.359 176.934 174.600 -0.042 0.000 1.006 76 S CA 1.566 59.751 58.200 -0.026 0.000 0.957 76 S CB -0.061 63.135 63.200 -0.008 0.000 0.773 76 S HN 0.748 nan 8.310 nan 0.000 0.507 77 K N 0.895 121.236 120.400 -0.097 0.000 2.209 77 K HA -0.004 4.316 4.320 0.000 0.000 0.204 77 K C 1.297 177.676 176.600 -0.368 0.000 1.048 77 K CA 0.631 56.812 56.287 -0.177 0.000 0.940 77 K CB -0.224 32.154 32.500 -0.203 0.000 0.729 77 K HN 0.202 nan 8.250 nan 0.000 0.451 78 T N -0.001 114.365 114.554 -0.313 0.000 2.795 78 T HA 0.180 4.530 4.350 0.000 0.000 0.314 78 T C -0.583 173.987 174.700 -0.216 0.000 1.069 78 T CA -0.182 61.661 62.100 -0.427 0.000 1.071 78 T CB 0.323 69.058 68.868 -0.222 0.000 0.988 78 T HN 0.342 nan 8.240 nan 0.000 0.543 79 W N 0.871 122.179 121.300 0.012 0.000 3.265 79 W HA 0.832 5.492 4.660 0.000 0.000 0.413 79 W C -0.669 175.846 176.519 -0.005 0.000 1.047 79 W CA -0.860 56.492 57.345 0.011 0.000 1.210 79 W CB 0.371 29.830 29.460 -0.002 0.000 1.476 79 W HN 0.842 nan 8.180 nan 0.000 0.624 80 E N -0.994 119.453 120.200 0.412 0.000 3.309 80 E HA 0.225 4.575 4.350 0.000 0.000 0.363 80 E C -1.955 174.614 176.600 -0.052 0.000 1.245 80 E CA -0.347 56.125 56.400 0.121 0.000 1.562 80 E CB 0.464 30.109 29.700 -0.091 0.000 1.084 80 E HN 0.633 nan 8.360 nan 0.000 0.383 81 T N 1.579 116.001 114.554 -0.219 0.000 2.829 81 T HA 0.719 5.069 4.350 0.000 0.000 0.280 81 T C -1.671 172.824 174.700 -0.342 0.000 0.999 81 T CA -0.196 61.801 62.100 -0.172 0.000 0.983 81 T CB 0.374 69.182 68.868 -0.100 0.000 0.968 81 T HN 0.313 nan 8.240 nan 0.000 0.446 82 Y N 1.992 122.308 120.300 0.027 0.000 2.499 82 Y HA 0.595 5.145 4.550 0.000 0.000 0.347 82 Y C 0.182 176.089 175.900 0.012 0.000 0.987 82 Y CA -1.000 57.113 58.100 0.022 0.000 1.044 82 Y CB 1.872 40.345 38.460 0.023 0.000 1.245 82 Y HN 0.461 nan 8.280 nan 0.000 0.461 83 E N 3.391 123.703 120.200 0.186 0.000 2.244 83 E HA 0.392 4.742 4.350 0.000 0.000 0.260 83 E C -1.950 174.706 176.600 0.092 0.000 0.884 83 E CA -0.809 55.652 56.400 0.101 0.000 0.777 83 E CB 1.552 31.285 29.700 0.056 0.000 1.197 83 E HN 0.725 nan 8.360 nan 0.000 0.416 84 M N 5.587 125.222 119.600 0.058 0.000 2.053 84 M HA 0.302 4.782 4.480 0.000 0.000 0.297 84 M C -0.909 175.389 176.300 -0.004 0.000 0.921 84 M CA -0.498 54.823 55.300 0.035 0.000 0.918 84 M CB 0.892 33.504 32.600 0.019 0.000 1.499 84 M HN 0.329 nan 8.290 nan 0.000 0.422 85 R N 4.568 125.056 120.500 -0.021 0.000 2.340 85 R HA 0.640 4.980 4.340 0.000 0.000 0.300 85 R C -1.022 175.168 176.300 -0.184 0.000 1.069 85 R CA -0.467 55.566 56.100 -0.112 0.000 0.984 85 R CB 0.635 30.852 30.300 -0.138 0.000 1.003 85 R HN 0.523 nan 8.270 nan 0.000 0.459 86 I N 3.396 123.821 120.570 -0.242 0.000 2.569 86 I HA 0.333 4.503 4.170 0.000 0.000 0.296 86 I C 0.293 176.222 176.117 -0.313 0.000 1.028 86 I CA -0.944 60.247 61.300 -0.181 0.000 1.082 86 I CB 1.790 39.755 38.000 -0.057 0.000 1.264 86 I HN 0.699 nan 8.210 nan 0.000 0.429 87 H N 3.441 122.504 119.070 -0.011 0.000 2.533 87 H HA 0.564 5.120 4.556 0.000 0.000 0.343 87 H C -0.627 174.683 175.328 -0.029 0.000 1.160 87 H CA -0.837 55.204 56.048 -0.012 0.000 1.218 87 H CB 2.833 32.589 29.762 -0.009 0.000 1.566 87 H HN 0.296 nan 8.280 nan 0.000 0.522 88 K N 1.192 121.637 120.400 0.076 0.000 2.444 88 K HA 0.432 4.752 4.320 0.000 0.000 0.252 88 K C -1.154 175.439 176.600 -0.012 0.000 0.993 88 K CA -0.827 55.451 56.287 -0.015 0.000 0.847 88 K CB 1.609 34.081 32.500 -0.048 0.000 1.340 88 K HN 0.546 nan 8.250 nan 0.000 0.446 89 R N 3.120 123.556 120.500 -0.106 0.000 2.542 89 R HA 0.189 4.529 4.340 0.000 0.000 0.284 89 R C -0.501 175.716 176.300 -0.139 0.000 1.167 89 R CA -0.461 55.611 56.100 -0.047 0.000 1.000 89 R CB 0.275 30.564 30.300 -0.019 0.000 1.229 89 R HN 0.728 nan 8.270 nan 0.000 0.416 90 Y N 1.707 122.017 120.300 0.015 0.000 2.230 90 Y HA 0.220 4.771 4.550 0.000 0.000 0.294 90 Y C 1.131 177.037 175.900 0.010 0.000 1.120 90 Y CA 0.602 58.709 58.100 0.012 0.000 1.129 90 Y CB 0.082 38.548 38.460 0.010 0.000 1.040 90 Y HN 0.509 nan 8.280 nan 0.000 0.519 91 I N 2.237 122.911 120.570 0.174 0.000 4.891 91 I HA -0.300 3.870 4.170 0.000 0.000 0.126 91 I C -1.052 175.124 176.117 0.099 0.000 1.208 91 I CA 0.027 61.388 61.300 0.101 0.000 2.657 91 I CB -1.058 36.977 38.000 0.060 0.000 1.997 91 I HN 0.225 nan 8.210 nan 0.000 0.324 92 D N 4.963 125.422 120.400 0.097 0.000 2.362 92 D HA 0.463 5.103 4.640 0.000 0.000 0.242 92 D C -0.056 176.273 176.300 0.049 0.000 1.132 92 D CA -0.137 53.910 54.000 0.078 0.000 0.907 92 D CB 1.971 42.800 40.800 0.050 0.000 1.195 92 D HN 0.249 nan 8.370 nan 0.000 0.429 93 L N 1.917 123.166 121.223 0.043 0.000 2.427 93 L HA 0.214 4.554 4.340 0.000 0.000 0.264 93 L C -0.109 176.778 176.870 0.028 0.000 0.989 93 L CA -0.362 54.497 54.840 0.033 0.000 0.865 93 L CB 1.259 43.338 42.059 0.033 0.000 1.209 93 L HN 0.302 nan 8.230 nan 0.000 0.430 94 E N 4.020 124.233 120.200 0.021 0.000 2.342 94 E HA 0.620 4.970 4.350 0.000 0.000 0.257 94 E C 0.191 176.802 176.600 0.018 0.000 1.150 94 E CA -0.013 56.397 56.400 0.017 0.000 0.926 94 E CB 1.154 30.861 29.700 0.011 0.000 1.074 94 E HN 0.900 nan 8.360 nan 0.000 0.449 95 A N 2.028 124.858 122.820 0.016 0.000 2.018 95 A HA -0.104 4.216 4.320 0.000 0.000 0.263 95 A C -2.434 175.163 177.584 0.023 0.000 1.361 95 A CA 0.346 52.394 52.037 0.017 0.000 0.737 95 A CB -1.668 17.341 19.000 0.015 0.000 1.189 95 A HN 0.363 nan 8.150 nan 0.000 0.304 96 P HA 0.630 nan 4.420 nan 0.000 0.276 96 P C 0.464 177.782 177.300 0.030 0.000 1.244 96 P CA 0.161 63.278 63.100 0.028 0.000 0.801 96 P CB 1.987 33.702 31.700 0.024 0.000 1.006 97 V N 1.459 121.396 119.914 0.039 0.000 4.646 97 V HA 0.110 4.230 4.120 0.000 0.000 0.314 97 V C -0.179 175.933 176.094 0.030 0.000 1.636 97 V CA -0.243 62.078 62.300 0.035 0.000 0.841 97 V CB 0.472 32.324 31.823 0.049 0.000 1.163 97 V HN 0.200 nan 8.190 nan 0.000 0.461 98 Q N 0.868 120.679 119.800 0.017 0.000 2.294 98 Q HA 0.321 4.661 4.340 0.000 0.000 0.207 98 Q C 1.019 177.037 176.000 0.030 0.000 0.887 98 Q CA 0.609 56.385 55.803 -0.045 0.000 0.987 98 Q CB -0.703 27.885 28.738 -0.250 0.000 1.101 98 Q HN 0.637 nan 8.270 nan 0.000 0.447 99 I N -1.296 119.317 120.570 0.072 0.000 2.315 99 I HA -0.259 3.911 4.170 0.000 0.000 0.248 99 I C 1.974 178.120 176.117 0.049 0.000 1.117 99 I CA 0.907 62.256 61.300 0.082 0.000 1.404 99 I CB -0.530 37.504 38.000 0.057 0.000 1.071 99 I HN 0.274 nan 8.210 nan 0.000 0.419 100 V N -0.437 119.492 119.914 0.024 0.000 2.392 100 V HA -0.271 3.849 4.120 0.000 0.000 0.249 100 V C 2.531 178.628 176.094 0.005 0.000 1.059 100 V CA 2.028 64.335 62.300 0.011 0.000 1.051 100 V CB -0.863 30.962 31.823 0.002 0.000 0.658 100 V HN 0.277 nan 8.190 nan 0.000 0.455 101 K N 0.873 121.268 120.400 -0.009 0.000 2.025 101 K HA -0.118 4.202 4.320 0.000 0.000 0.207 101 K C 2.372 178.976 176.600 0.006 0.000 1.049 101 K CA 1.814 58.089 56.287 -0.019 0.000 0.933 101 K CB -0.485 31.976 32.500 -0.066 0.000 0.714 101 K HN 0.405 nan 8.250 nan 0.000 0.438 102 R N 0.249 120.772 120.500 0.038 0.000 2.115 102 R HA 0.068 4.408 4.340 0.000 0.000 0.230 102 R C 1.849 178.172 176.300 0.038 0.000 1.111 102 R CA 1.114 57.250 56.100 0.061 0.000 0.976 102 R CB -0.356 30.014 30.300 0.117 0.000 0.870 102 R HN 0.232 nan 8.270 nan 0.000 0.445 103 I N -0.188 120.401 120.570 0.032 0.000 2.233 103 I HA -0.140 4.030 4.170 0.000 0.000 0.243 103 I C 1.762 177.886 176.117 0.013 0.000 1.093 103 I CA 1.411 62.724 61.300 0.021 0.000 1.380 103 I CB -1.428 36.584 38.000 0.020 0.000 1.067 103 I HN 0.148 nan 8.210 nan 0.000 0.413 104 T N 0.987 115.547 114.554 0.009 0.000 2.622 104 T HA -0.232 4.118 4.350 0.000 0.000 0.266 104 T C 1.897 176.599 174.700 0.003 0.000 1.047 104 T CA 1.542 63.645 62.100 0.004 0.000 1.159 104 T CB -0.259 68.609 68.868 0.001 0.000 0.863 104 T HN 0.393 nan 8.240 nan 0.000 0.422 105 Q N -0.273 119.529 119.800 0.004 0.000 2.187 105 Q HA 0.093 4.433 4.340 0.000 0.000 0.199 105 Q C 2.325 178.328 176.000 0.004 0.000 0.957 105 Q CA 0.592 56.396 55.803 0.003 0.000 0.857 105 Q CB -0.244 28.496 28.738 0.003 0.000 0.929 105 Q HN 0.371 nan 8.270 nan 0.000 0.453 106 I N 1.568 122.143 120.570 0.007 0.000 2.454 106 I HA -0.156 4.014 4.170 0.000 0.000 0.254 106 I C 1.150 177.270 176.117 0.004 0.000 1.156 106 I CA 0.834 62.139 61.300 0.008 0.000 1.433 106 I CB -0.379 37.629 38.000 0.013 0.000 1.082 106 I HN 0.159 nan 8.210 nan 0.000 0.432 107 T N -1.826 112.729 114.554 0.002 0.000 2.724 107 T HA 0.143 4.493 4.350 0.000 0.000 0.324 107 T C 0.660 175.359 174.700 -0.002 0.000 1.071 107 T CA 0.429 62.529 62.100 -0.000 0.000 1.061 107 T CB 1.228 70.095 68.868 -0.002 0.000 0.990 107 T HN 0.254 nan 8.240 nan 0.000 0.543 108 I N -0.834 119.734 120.570 -0.004 0.000 3.263 108 I HA 0.369 4.539 4.170 0.000 0.000 0.285 108 I C -0.381 175.733 176.117 -0.007 0.000 0.679 108 I CA -0.408 60.890 61.300 -0.005 0.000 2.897 108 I CB 0.146 38.143 38.000 -0.005 0.000 1.538 108 I HN 0.642 nan 8.210 nan 0.000 0.520 109 E N 3.323 123.518 120.200 -0.009 0.000 2.568 109 E HA 0.083 4.433 4.350 0.000 0.000 0.262 109 E C -2.146 174.448 176.600 -0.010 0.000 0.961 109 E CA -0.691 55.703 56.400 -0.010 0.000 0.945 109 E CB -0.492 29.200 29.700 -0.014 0.000 0.924 109 E HN 0.247 nan 8.360 nan 0.000 0.467 110 P HA 0.318 nan 4.420 nan 0.000 0.280 110 P C 0.511 177.805 177.300 -0.010 0.000 1.272 110 P CA -0.077 63.018 63.100 -0.009 0.000 0.819 110 P CB 0.949 32.645 31.700 -0.007 0.000 1.122 111 G N -1.631 107.164 108.800 -0.009 0.000 2.176 111 G HA2 -0.148 3.812 3.960 0.000 0.000 0.232 111 G HA3 -0.148 3.812 3.960 0.000 0.000 0.232 111 G C -0.246 174.649 174.900 -0.009 0.000 0.986 111 G CA -0.062 45.033 45.100 -0.008 0.000 0.643 111 G HN 0.504 nan 8.290 nan 0.000 0.522 112 V N 0.660 120.567 119.914 -0.011 0.000 2.680 112 V HA 0.714 4.834 4.120 0.000 0.000 0.309 112 V C -0.910 175.176 176.094 -0.013 0.000 1.052 112 V CA -0.502 61.790 62.300 -0.013 0.000 0.908 112 V CB 2.058 33.871 31.823 -0.017 0.000 1.001 112 V HN 0.282 nan 8.190 nan 0.000 0.431 113 D N 2.645 123.036 120.400 -0.016 0.000 2.505 113 D HA 0.458 5.098 4.640 0.000 0.000 0.250 113 D C -1.232 175.052 176.300 -0.027 0.000 1.164 113 D CA -0.147 53.842 54.000 -0.019 0.000 0.870 113 D CB 1.890 42.679 40.800 -0.017 0.000 1.160 113 D HN 0.355 nan 8.370 nan 0.000 0.549 114 V N 3.147 123.046 119.914 -0.025 0.000 2.555 114 V HA 0.730 4.850 4.120 0.000 0.000 0.302 114 V C -0.973 175.105 176.094 -0.027 0.000 1.038 114 V CA -0.422 61.859 62.300 -0.032 0.000 0.887 114 V CB 1.858 33.664 31.823 -0.027 0.000 0.991 114 V HN 0.572 nan 8.190 nan 0.000 0.434 115 E N 3.545 123.725 120.200 -0.034 0.000 2.317 115 E HA 0.732 5.082 4.350 0.000 0.000 0.270 115 E C -1.619 174.972 176.600 -0.015 0.000 0.885 115 E CA -0.344 56.044 56.400 -0.020 0.000 0.760 115 E CB 2.377 32.067 29.700 -0.017 0.000 1.227 115 E HN 0.538 nan 8.360 nan 0.000 0.434 116 V N 3.164 123.078 119.914 -0.000 0.000 2.864 116 V HA 0.483 4.603 4.120 0.000 0.000 0.314 116 V C 0.380 176.487 176.094 0.022 0.000 1.073 116 V CA -0.851 61.456 62.300 0.013 0.000 0.956 116 V CB 1.606 33.438 31.823 0.014 0.000 1.023 116 V HN 0.699 nan 8.190 nan 0.000 0.435 117 V N 0.000 119.936 119.914 0.036 0.000 2.409 117 V HA 0.000 4.120 4.120 0.000 0.000 0.244 117 V CA 0.000 62.322 62.300 0.037 0.000 1.235 117 V CB 0.000 31.851 31.823 0.046 0.000 1.184 117 V HN 0.000 nan 8.190 nan 0.000 0.556