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 3jyw_1_T DATA FIRST_RESID 60 DATA SEQUENCE YKVIEQPITS ETAMKKVEDG NILVFQVSMK ANKYQIKKAV KELYEVDVLK DATA SEQUENCE VNTLVRPNGT KKAYVRLTAD YDALDIANRI 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 60 Y HA 0.000 nan 4.550 nan 0.000 0.201 60 Y C 0.000 175.908 175.900 0.014 0.000 1.272 60 Y CA 0.000 58.108 58.100 0.013 0.000 1.940 60 Y CB 0.000 38.469 38.460 0.015 0.000 1.050 61 K N 0.283 120.873 120.400 0.316 0.000 2.575 61 K HA 0.588 4.908 4.320 0.000 0.000 0.279 61 K C -0.366 176.210 176.600 -0.041 0.000 0.969 61 K CA -0.238 56.110 56.287 0.102 0.000 0.868 61 K CB 2.274 34.840 32.500 0.109 0.000 1.457 61 K HN 0.411 nan 8.250 nan 0.000 0.426 62 V N 1.537 121.426 119.914 -0.041 0.000 2.251 62 V HA 0.031 4.151 4.120 0.000 0.000 0.233 62 V C 1.237 177.302 176.094 -0.047 0.000 1.041 62 V CA 0.944 63.201 62.300 -0.072 0.000 1.000 62 V CB -0.140 31.664 31.823 -0.033 0.000 0.643 62 V HN 0.576 nan 8.190 nan 0.000 0.460 63 I N 0.866 121.451 120.570 0.025 0.000 2.371 63 I HA 0.172 4.342 4.170 0.000 0.000 0.290 63 I C 1.072 177.254 176.117 0.109 0.000 1.028 63 I CA 0.020 61.381 61.300 0.101 0.000 1.345 63 I CB 1.384 39.500 38.000 0.194 0.000 1.407 63 I HN 0.339 nan 8.210 nan 0.000 0.501 64 E N 5.371 125.643 120.200 0.119 0.000 2.066 64 E HA 0.133 4.483 4.350 0.000 0.000 0.207 64 E C -0.042 176.633 176.600 0.126 0.000 0.937 64 E CA 1.191 57.651 56.400 0.100 0.000 0.906 64 E CB 0.476 30.216 29.700 0.067 0.000 0.986 64 E HN 0.511 nan 8.360 nan 0.000 0.490 65 Q N -1.005 118.851 119.800 0.094 0.000 2.648 65 Q HA 0.449 4.789 4.340 0.000 0.000 0.300 65 Q C -2.540 173.282 176.000 -0.296 0.000 0.954 65 Q CA -2.072 53.723 55.803 -0.013 0.000 0.757 65 Q CB 1.480 30.188 28.738 -0.051 0.000 1.482 65 Q HN 0.120 nan 8.270 nan 0.000 0.437 66 P HA 0.236 nan 4.420 nan 0.000 0.274 66 P C -0.565 176.467 177.300 -0.447 0.000 1.246 66 P CA -0.410 62.060 63.100 -1.051 0.000 0.795 66 P CB 0.652 31.734 31.700 -1.030 0.000 1.006 67 I N 2.011 122.380 120.570 -0.335 0.000 2.339 67 I HA 0.236 4.406 4.170 0.000 0.000 0.290 67 I C -0.307 175.709 176.117 -0.168 0.000 0.994 67 I CA -0.331 60.857 61.300 -0.186 0.000 1.191 67 I CB 1.148 39.073 38.000 -0.124 0.000 1.343 67 I HN 0.349 nan 8.210 nan 0.000 0.458 68 T N 2.035 116.512 114.554 -0.128 0.000 3.416 68 T HA 0.388 4.738 4.350 0.000 0.000 0.245 68 T C 0.367 175.026 174.700 -0.067 0.000 1.081 68 T CA -0.512 61.525 62.100 -0.105 0.000 1.190 68 T CB -0.096 68.708 68.868 -0.107 0.000 1.068 68 T HN 0.427 nan 8.240 nan 0.000 0.580 69 S N 1.288 116.954 115.700 -0.057 0.000 2.646 69 S HA 0.268 4.738 4.470 0.000 0.000 0.273 69 S C 1.291 175.873 174.600 -0.030 0.000 1.168 69 S CA -0.872 57.306 58.200 -0.037 0.000 1.013 69 S CB 0.650 63.833 63.200 -0.029 0.000 1.098 69 S HN 0.462 nan 8.310 nan 0.000 0.544 70 E N 1.291 121.479 120.200 -0.019 0.000 2.418 70 E HA -0.070 4.280 4.350 0.000 0.000 0.197 70 E C 2.038 178.632 176.600 -0.009 0.000 1.026 70 E CA 1.063 57.455 56.400 -0.013 0.000 0.862 70 E CB -0.845 28.850 29.700 -0.008 0.000 0.799 70 E HN 0.807 nan 8.360 nan 0.000 0.518 71 T N -1.289 113.259 114.554 -0.009 0.000 2.896 71 T HA 0.102 4.452 4.350 0.000 0.000 0.263 71 T C 2.001 176.700 174.700 -0.002 0.000 1.050 71 T CA 0.915 63.014 62.100 -0.000 0.000 1.140 71 T CB -0.072 68.798 68.868 0.003 0.000 0.877 71 T HN 0.119 nan 8.240 nan 0.000 0.457 72 A N 0.923 123.731 122.820 -0.019 0.000 2.206 72 A HA 0.347 4.667 4.320 0.000 0.000 0.211 72 A C 2.071 179.643 177.584 -0.020 0.000 1.158 72 A CA 0.458 52.479 52.037 -0.027 0.000 0.761 72 A CB -0.528 18.435 19.000 -0.062 0.000 0.801 72 A HN 0.426 nan 8.150 nan 0.000 0.473 73 M N -0.860 118.731 119.600 -0.014 0.000 2.441 73 M HA 0.166 4.646 4.480 0.000 0.000 0.244 73 M C 1.387 177.687 176.300 -0.001 0.000 1.122 73 M CA 0.560 55.854 55.300 -0.010 0.000 1.041 73 M CB -0.636 31.957 32.600 -0.011 0.000 1.438 73 M HN 0.342 nan 8.290 nan 0.000 0.484 74 K N 1.355 121.757 120.400 0.004 0.000 1.992 74 K HA -0.024 4.296 4.320 0.000 0.000 0.210 74 K C 1.283 177.891 176.600 0.014 0.000 1.036 74 K CA 1.038 57.331 56.287 0.009 0.000 0.946 74 K CB -0.010 32.498 32.500 0.014 0.000 0.742 74 K HN 0.195 nan 8.250 nan 0.000 0.442 75 K N 1.079 121.491 120.400 0.021 0.000 2.630 75 K HA 0.003 4.323 4.320 0.000 0.000 0.204 75 K C 1.172 177.790 176.600 0.029 0.000 1.024 75 K CA -0.039 56.267 56.287 0.032 0.000 1.157 75 K CB 0.425 32.957 32.500 0.054 0.000 0.899 75 K HN -0.003 nan 8.250 nan 0.000 0.501 76 V N -0.255 119.670 119.914 0.018 0.000 3.484 76 V HA -0.017 4.103 4.120 0.000 0.000 0.252 76 V C 1.467 177.571 176.094 0.016 0.000 1.282 76 V CA 0.683 62.992 62.300 0.016 0.000 1.104 76 V CB 0.489 32.315 31.823 0.006 0.000 0.868 76 V HN 0.186 nan 8.190 nan 0.000 0.457 77 E N 1.170 121.377 120.200 0.013 0.000 2.060 77 E HA -0.093 4.257 4.350 0.000 0.000 0.189 77 E C 1.538 178.146 176.600 0.014 0.000 0.974 77 E CA 1.838 58.245 56.400 0.012 0.000 0.808 77 E CB 0.011 29.716 29.700 0.009 0.000 0.768 77 E HN 0.935 nan 8.360 nan 0.000 0.453 78 D N -0.288 120.120 120.400 0.014 0.000 2.454 78 D HA -0.015 4.625 4.640 0.000 0.000 0.247 78 D C 1.544 177.854 176.300 0.018 0.000 1.143 78 D CA 0.710 54.719 54.000 0.014 0.000 0.972 78 D CB -0.845 39.963 40.800 0.012 0.000 1.070 78 D HN 0.086 nan 8.370 nan 0.000 0.433 79 G N -0.966 107.847 108.800 0.021 0.000 3.530 79 G HA2 0.138 4.098 3.960 0.000 0.000 0.269 79 G HA3 0.138 4.098 3.960 0.000 0.000 0.269 79 G C 0.457 175.376 174.900 0.032 0.000 1.314 79 G CA 0.200 45.315 45.100 0.025 0.000 1.441 79 G HN 0.348 nan 8.290 nan 0.000 0.595 80 N N -0.420 118.298 118.700 0.029 0.000 2.858 80 N HA -0.266 4.474 4.740 0.000 0.000 0.221 80 N C 1.019 176.549 175.510 0.034 0.000 0.175 80 N CA 1.958 55.026 53.050 0.030 0.000 4.001 80 N CB -1.643 36.861 38.487 0.029 0.000 0.946 80 N HN 0.772 nan 8.380 nan 0.000 0.234 81 I N -0.063 120.535 120.570 0.046 0.000 3.246 81 I HA 0.283 4.453 4.170 0.000 0.000 0.280 81 I C 0.074 176.219 176.117 0.047 0.000 1.239 81 I CA -0.335 60.998 61.300 0.055 0.000 1.336 81 I CB 0.148 38.206 38.000 0.096 0.000 1.383 81 I HN 0.154 nan 8.210 nan 0.000 0.617 82 L N 4.506 125.766 121.223 0.062 0.000 2.296 82 L HA 0.418 4.758 4.340 0.000 0.000 0.286 82 L C -0.270 176.666 176.870 0.110 0.000 1.023 82 L CA -0.426 54.460 54.840 0.077 0.000 0.812 82 L CB 1.505 43.658 42.059 0.157 0.000 1.223 82 L HN 0.418 nan 8.230 nan 0.000 0.421 83 V N 4.080 123.994 119.914 0.001 0.000 2.488 83 V HA 0.326 4.446 4.120 0.000 0.000 0.277 83 V C -0.057 176.001 176.094 -0.060 0.000 1.046 83 V CA -0.186 62.060 62.300 -0.090 0.000 0.986 83 V CB 0.543 32.290 31.823 -0.126 0.000 0.989 83 V HN 0.383 nan 8.190 nan 0.000 0.475 84 F N 2.409 122.186 119.950 -0.289 0.000 2.575 84 F HA 0.593 5.120 4.527 -0.000 0.000 0.330 84 F C 0.255 175.938 175.800 -0.195 0.000 1.056 84 F CA -0.701 57.173 58.000 -0.211 0.000 0.964 84 F CB 1.966 40.852 39.000 -0.189 0.000 1.258 84 F HN 0.396 nan 8.300 nan 0.000 0.484 85 Q N 2.598 122.429 119.800 0.051 0.000 2.533 85 Q HA 0.552 4.892 4.340 0.000 0.000 0.251 85 Q C -1.402 174.636 176.000 0.064 0.000 0.966 85 Q CA -0.484 55.329 55.803 0.016 0.000 0.714 85 Q CB 1.437 30.159 28.738 -0.027 0.000 1.284 85 Q HN 0.639 nan 8.270 nan 0.000 0.478 86 V N 0.509 120.463 119.914 0.066 0.000 4.219 86 V HA 0.654 4.774 4.120 0.000 0.000 0.275 86 V C 0.638 176.717 176.094 -0.024 0.000 1.240 86 V CA 0.057 62.387 62.300 0.051 0.000 0.821 86 V CB 0.518 32.360 31.823 0.032 0.000 1.250 86 V HN 0.745 nan 8.190 nan 0.000 0.428 87 S N -0.762 114.863 115.700 -0.124 0.000 2.632 87 S HA 0.406 4.876 4.470 0.000 0.000 0.267 87 S C 0.644 175.113 174.600 -0.219 0.000 1.193 87 S CA -0.251 57.787 58.200 -0.269 0.000 1.003 87 S CB 0.666 63.398 63.200 -0.781 0.000 1.073 87 S HN 0.598 nan 8.310 nan 0.000 0.553 88 M N 0.820 120.270 119.600 -0.250 0.000 2.351 88 M HA 0.228 4.708 4.480 0.000 0.000 0.250 88 M C 0.947 177.192 176.300 -0.091 0.000 1.145 88 M CA 1.148 56.402 55.300 -0.076 0.000 1.192 88 M CB -0.606 32.028 32.600 0.055 0.000 1.267 88 M HN 0.780 nan 8.290 nan 0.000 0.467 89 K N 1.099 121.440 120.400 -0.098 0.000 2.243 89 K HA 0.541 4.861 4.320 0.000 0.000 0.232 89 K C -0.961 175.571 176.600 -0.113 0.000 1.237 89 K CA -0.009 56.248 56.287 -0.048 0.000 1.161 89 K CB -0.402 32.129 32.500 0.051 0.000 1.505 89 K HN 0.158 nan 8.250 nan 0.000 0.271 90 A N 3.091 125.844 122.820 -0.111 0.000 2.605 90 A HA 0.247 4.567 4.320 0.000 0.000 0.293 90 A C -0.780 176.774 177.584 -0.050 0.000 1.216 90 A CA -1.052 50.927 52.037 -0.097 0.000 0.742 90 A CB 0.326 19.245 19.000 -0.135 0.000 1.170 90 A HN 0.794 nan 8.150 nan 0.000 0.443 91 N N 1.565 120.253 118.700 -0.020 0.000 2.443 91 N HA 0.290 5.030 4.740 0.000 0.000 0.294 91 N C 0.715 176.220 175.510 -0.010 0.000 1.289 91 N CA -0.240 52.806 53.050 -0.007 0.000 0.966 91 N CB 0.325 38.819 38.487 0.012 0.000 1.122 91 N HN 0.383 nan 8.380 nan 0.000 0.569 92 K N -1.376 119.009 120.400 -0.026 0.000 2.062 92 K HA -0.044 4.276 4.320 0.000 0.000 0.205 92 K C 1.871 178.459 176.600 -0.020 0.000 1.051 92 K CA 1.097 57.347 56.287 -0.062 0.000 0.941 92 K CB -0.389 32.029 32.500 -0.137 0.000 0.719 92 K HN 0.412 nan 8.250 nan 0.000 0.440 93 Y N 1.865 122.145 120.300 -0.032 0.000 2.133 93 Y HA -0.214 4.336 4.550 0.000 0.000 0.287 93 Y C 2.711 178.587 175.900 -0.041 0.000 1.134 93 Y CA 0.864 58.944 58.100 -0.033 0.000 1.133 93 Y CB 0.125 38.571 38.460 -0.024 0.000 0.987 93 Y HN 0.126 nan 8.280 nan 0.000 0.502 94 Q N -0.249 119.635 119.800 0.139 0.000 2.061 94 Q HA -0.249 4.091 4.340 0.000 0.000 0.204 94 Q C 2.243 178.247 176.000 0.007 0.000 0.984 94 Q CA 1.554 57.386 55.803 0.048 0.000 0.846 94 Q CB -0.141 28.611 28.738 0.022 0.000 0.902 94 Q HN 0.474 nan 8.270 nan 0.000 0.421 95 I N 1.438 121.996 120.570 -0.019 0.000 2.315 95 I HA -0.254 3.916 4.170 0.000 0.000 0.248 95 I C 2.275 178.332 176.117 -0.100 0.000 1.117 95 I CA 1.479 62.731 61.300 -0.081 0.000 1.404 95 I CB -0.348 37.579 38.000 -0.121 0.000 1.071 95 I HN 0.224 nan 8.210 nan 0.000 0.419 96 K N 0.715 121.083 120.400 -0.052 0.000 2.057 96 K HA -0.206 4.114 4.320 0.000 0.000 0.206 96 K C 2.202 178.782 176.600 -0.034 0.000 1.050 96 K CA 1.434 57.688 56.287 -0.054 0.000 0.935 96 K CB -0.374 32.119 32.500 -0.011 0.000 0.715 96 K HN 0.077 nan 8.250 nan 0.000 0.439 97 K N -0.057 120.341 120.400 -0.003 0.000 2.243 97 K HA 0.082 4.402 4.320 0.000 0.000 0.201 97 K C 2.006 178.599 176.600 -0.012 0.000 1.051 97 K CA 0.723 57.005 56.287 -0.009 0.000 0.970 97 K CB 0.014 32.506 32.500 -0.014 0.000 0.755 97 K HN 0.315 nan 8.250 nan 0.000 0.465 98 A N 0.537 123.350 122.820 -0.011 0.000 1.969 98 A HA -0.070 4.250 4.320 0.000 0.000 0.218 98 A C 2.080 179.686 177.584 0.036 0.000 1.169 98 A CA 1.012 53.050 52.037 0.001 0.000 0.635 98 A CB -0.281 18.719 19.000 -0.000 0.000 0.810 98 A HN 0.111 nan 8.150 nan 0.000 0.445 99 V N -0.056 119.874 119.914 0.027 0.000 2.453 99 V HA -0.210 3.910 4.120 0.000 0.000 0.247 99 V C 2.477 178.632 176.094 0.102 0.000 1.048 99 V CA 2.247 64.620 62.300 0.122 0.000 1.049 99 V CB -0.534 31.232 31.823 -0.096 0.000 0.672 99 V HN 0.655 nan 8.190 nan 0.000 0.457 100 K N 0.564 120.969 120.400 0.008 0.000 2.097 100 K HA -0.257 4.063 4.320 0.000 0.000 0.206 100 K C 2.130 178.728 176.600 -0.003 0.000 1.049 100 K CA 1.983 58.258 56.287 -0.021 0.000 0.933 100 K CB 0.008 32.489 32.500 -0.033 0.000 0.717 100 K HN 0.729 nan 8.250 nan 0.000 0.442 101 E N 0.402 120.604 120.200 0.002 0.000 2.086 101 E HA -0.144 4.206 4.350 0.000 0.000 0.190 101 E C 1.999 178.589 176.600 -0.017 0.000 0.975 101 E CA 0.839 57.236 56.400 -0.005 0.000 0.813 101 E CB -0.505 29.187 29.700 -0.013 0.000 0.768 101 E HN 0.326 nan 8.360 nan 0.000 0.457 102 L N -0.967 120.236 121.223 -0.034 0.000 2.034 102 L HA -0.009 4.331 4.340 0.000 0.000 0.203 102 L C 2.036 178.792 176.870 -0.190 0.000 1.074 102 L CA 1.233 55.978 54.840 -0.158 0.000 0.748 102 L CB -0.149 41.744 42.059 -0.278 0.000 0.905 102 L HN 0.113 nan 8.230 nan 0.000 0.439 103 Y N -0.133 120.179 120.300 0.019 0.000 2.420 103 Y HA -0.035 4.515 4.550 0.000 0.000 0.292 103 Y C 0.529 176.443 175.900 0.024 0.000 1.119 103 Y CA 0.716 58.837 58.100 0.034 0.000 1.229 103 Y CB 0.296 38.793 38.460 0.060 0.000 1.026 103 Y HN 0.308 nan 8.280 nan 0.000 0.554 104 E N 0.028 120.303 120.200 0.127 0.000 2.824 104 E HA -0.110 4.240 4.350 0.000 0.000 0.196 104 E C -1.719 174.890 176.600 0.014 0.000 1.325 104 E CA 0.369 56.824 56.400 0.092 0.000 0.734 104 E CB -1.364 28.417 29.700 0.134 0.000 1.131 104 E HN 0.064 nan 8.360 nan 0.000 0.410 105 V N 2.622 122.405 119.914 -0.218 0.000 3.098 105 V HA 0.462 4.582 4.120 0.000 0.000 0.294 105 V C -1.378 174.344 176.094 -0.619 0.000 1.351 105 V CA -0.448 61.441 62.300 -0.684 0.000 0.999 105 V CB 2.020 33.640 31.823 -0.338 0.000 1.104 105 V HN 0.445 nan 8.190 nan 0.000 0.438 106 D N 2.585 122.464 120.400 -0.869 0.000 2.225 106 D HA 0.650 5.290 4.640 0.000 0.000 0.249 106 D C -1.033 175.140 176.300 -0.213 0.000 1.052 106 D CA 0.099 53.888 54.000 -0.351 0.000 0.909 106 D CB 2.064 42.772 40.800 -0.153 0.000 1.186 106 D HN 0.423 nan 8.370 nan 0.000 0.431 107 V N 3.838 123.686 119.914 -0.111 0.000 2.709 107 V HA 0.394 4.514 4.120 0.000 0.000 0.308 107 V C 0.624 176.695 176.094 -0.038 0.000 1.062 107 V CA -0.717 61.534 62.300 -0.082 0.000 0.901 107 V CB 1.843 33.613 31.823 -0.090 0.000 1.003 107 V HN 0.489 nan 8.190 nan 0.000 0.425 108 L N 1.573 122.779 121.223 -0.028 0.000 2.793 108 L HA 0.535 4.875 4.340 0.000 0.000 0.188 108 L C 0.507 177.366 176.870 -0.018 0.000 1.949 108 L CA -1.112 53.721 54.840 -0.012 0.000 2.556 108 L CB 0.349 42.404 42.059 -0.006 0.000 2.898 108 L HN 0.463 nan 8.230 nan 0.000 0.621 109 K N 0.907 121.294 120.400 -0.022 0.000 2.436 109 K HA 0.193 4.513 4.320 0.000 0.000 0.282 109 K C -1.144 175.437 176.600 -0.030 0.000 1.044 109 K CA -0.067 56.199 56.287 -0.037 0.000 1.028 109 K CB 0.448 32.925 32.500 -0.040 0.000 0.919 109 K HN 0.113 nan 8.250 nan 0.000 0.474 110 V N 3.986 123.876 119.914 -0.040 0.000 2.448 110 V HA 0.213 4.333 4.120 0.000 0.000 0.295 110 V C -0.325 175.766 176.094 -0.004 0.000 1.025 110 V CA -0.988 61.297 62.300 -0.025 0.000 0.859 110 V CB 1.699 33.478 31.823 -0.074 0.000 0.988 110 V HN 0.796 nan 8.190 nan 0.000 0.431 111 N N 1.585 120.335 118.700 0.083 0.000 2.563 111 N HA 0.848 5.588 4.740 0.000 0.000 0.288 111 N C -0.512 175.120 175.510 0.202 0.000 1.246 111 N CA -0.747 52.353 53.050 0.084 0.000 0.946 111 N CB 1.671 40.156 38.487 -0.002 0.000 1.213 111 N HN 0.800 nan 8.380 nan 0.000 0.578 112 T N -1.505 113.136 114.554 0.145 0.000 2.900 112 T HA 0.651 5.001 4.350 0.000 0.000 0.303 112 T C -1.348 173.448 174.700 0.159 0.000 1.142 112 T CA -0.833 61.363 62.100 0.160 0.000 1.007 112 T CB 1.295 70.197 68.868 0.056 0.000 1.156 112 T HN 0.390 nan 8.240 nan 0.000 0.490 113 L N 1.884 123.225 121.223 0.197 0.000 2.787 113 L HA 0.476 4.816 4.340 0.000 0.000 0.260 113 L C -1.823 175.118 176.870 0.119 0.000 0.921 113 L CA -0.594 54.333 54.840 0.145 0.000 0.984 113 L CB 1.629 43.801 42.059 0.188 0.000 1.519 113 L HN 0.778 nan 8.230 nan 0.000 0.452 114 V N 5.257 125.212 119.914 0.068 0.000 2.472 114 V HA 0.581 4.701 4.120 0.000 0.000 0.290 114 V C 0.594 176.717 176.094 0.048 0.000 1.037 114 V CA -0.666 61.665 62.300 0.052 0.000 0.908 114 V CB 1.869 33.714 31.823 0.037 0.000 0.985 114 V HN 0.765 nan 8.190 nan 0.000 0.454 115 R N 3.748 124.275 120.500 0.044 0.000 2.549 115 R HA 0.380 4.720 4.340 0.000 0.000 0.259 115 R C -1.833 174.484 176.300 0.028 0.000 1.095 115 R CA -1.701 54.421 56.100 0.037 0.000 1.148 115 R CB 0.419 30.740 30.300 0.035 0.000 1.181 115 R HN 0.416 nan 8.270 nan 0.000 0.571 116 P HA 0.034 nan 4.420 nan 0.000 0.251 116 P C -0.426 176.885 177.300 0.019 0.000 1.251 116 P CA 0.867 63.979 63.100 0.019 0.000 0.763 116 P CB 0.119 31.829 31.700 0.016 0.000 1.067 117 N N -1.193 117.519 118.700 0.021 0.000 2.392 117 N HA 0.130 4.870 4.740 0.000 0.000 0.177 117 N C 1.492 177.016 175.510 0.024 0.000 1.066 117 N CA 1.002 54.064 53.050 0.020 0.000 0.895 117 N CB -0.081 38.417 38.487 0.019 0.000 0.988 117 N HN 0.107 nan 8.380 nan 0.000 0.457 118 G N -0.314 108.503 108.800 0.027 0.000 2.232 118 G HA2 -0.282 3.679 3.960 0.000 0.000 0.226 118 G HA3 -0.282 3.679 3.960 0.000 0.000 0.226 118 G C 0.300 175.222 174.900 0.036 0.000 0.996 118 G CA 0.398 45.517 45.100 0.032 0.000 0.626 118 G HN 0.463 nan 8.290 nan 0.000 0.509 119 T N -0.842 113.731 114.554 0.032 0.000 2.845 119 T HA 0.630 4.980 4.350 0.000 0.000 0.288 119 T C -0.113 174.602 174.700 0.024 0.000 0.980 119 T CA -0.090 62.027 62.100 0.029 0.000 1.071 119 T CB 2.516 71.398 68.868 0.024 0.000 0.941 119 T HN 0.452 nan 8.240 nan 0.000 0.487 120 K N 2.274 122.684 120.400 0.017 0.000 2.201 120 K HA 0.345 4.665 4.320 0.000 0.000 0.278 120 K C -0.112 176.493 176.600 0.007 0.000 1.027 120 K CA -0.628 55.670 56.287 0.019 0.000 0.909 120 K CB 0.649 33.154 32.500 0.008 0.000 1.062 120 K HN 0.591 nan 8.250 nan 0.000 0.465 121 K N 1.403 121.811 120.400 0.014 0.000 2.132 121 K HA 0.644 4.964 4.320 0.000 0.000 0.241 121 K C -1.015 175.523 176.600 -0.103 0.000 1.000 121 K CA -0.956 55.286 56.287 -0.075 0.000 0.911 121 K CB 1.798 34.215 32.500 -0.139 0.000 1.093 121 K HN 0.598 nan 8.250 nan 0.000 0.460 122 A N 1.231 123.889 122.820 -0.270 0.000 2.515 122 A HA 0.555 4.875 4.320 0.000 0.000 0.298 122 A C -1.858 175.469 177.584 -0.428 0.000 1.059 122 A CA -0.672 51.240 52.037 -0.208 0.000 0.698 122 A CB 0.731 19.641 19.000 -0.150 0.000 1.289 122 A HN 0.648 nan 8.150 nan 0.000 0.404 123 Y N 1.535 121.816 120.300 -0.033 0.000 2.805 123 Y HA 0.401 4.951 4.550 0.000 0.000 0.339 123 Y C -0.043 175.826 175.900 -0.051 0.000 1.012 123 Y CA -0.674 57.417 58.100 -0.014 0.000 1.262 123 Y CB 1.468 39.917 38.460 -0.017 0.000 1.100 123 Y HN 0.329 nan 8.280 nan 0.000 0.559 124 V N 4.180 124.084 119.914 -0.017 0.000 2.356 124 V HA 0.250 4.370 4.120 0.000 0.000 0.258 124 V C 0.370 176.447 176.094 -0.029 0.000 1.065 124 V CA -0.543 61.697 62.300 -0.100 0.000 0.935 124 V CB 0.246 31.902 31.823 -0.278 0.000 1.061 124 V HN 0.594 nan 8.190 nan 0.000 0.484 125 R N 5.201 125.690 120.500 -0.017 0.000 2.349 125 R HA 0.668 5.008 4.340 0.000 0.000 0.299 125 R C -0.823 175.463 176.300 -0.023 0.000 1.027 125 R CA -0.490 55.609 56.100 -0.002 0.000 0.958 125 R CB 0.798 31.103 30.300 0.008 0.000 1.047 125 R HN 0.648 nan 8.270 nan 0.000 0.468 126 L N 1.772 122.990 121.223 -0.009 0.000 2.298 126 L HA 0.551 4.891 4.340 0.000 0.000 0.268 126 L C 0.540 177.417 176.870 0.012 0.000 1.010 126 L CA -1.168 53.661 54.840 -0.017 0.000 0.812 126 L CB 1.889 43.950 42.059 0.002 0.000 1.331 126 L HN 0.792 nan 8.230 nan 0.000 0.450 127 T N -3.003 111.571 114.554 0.033 0.000 2.897 127 T HA 0.513 4.863 4.350 0.000 0.000 0.278 127 T C 0.734 175.506 174.700 0.119 0.000 0.981 127 T CA -0.095 62.052 62.100 0.079 0.000 0.973 127 T CB 1.666 70.598 68.868 0.107 0.000 1.092 127 T HN 0.611 nan 8.240 nan 0.000 0.543 128 A N -0.321 122.559 122.820 0.101 0.000 2.021 128 A HA 0.106 4.426 4.320 0.000 0.000 0.216 128 A C 1.887 179.519 177.584 0.079 0.000 1.163 128 A CA 1.325 53.408 52.037 0.077 0.000 0.676 128 A CB -0.975 18.054 19.000 0.049 0.000 0.818 128 A HN 0.938 nan 8.150 nan 0.000 0.453 129 D N -2.016 118.443 120.400 0.097 0.000 2.234 129 D HA 0.026 4.666 4.640 0.000 0.000 0.205 129 D C 0.338 176.606 176.300 -0.054 0.000 0.962 129 D CA 0.515 54.520 54.000 0.008 0.000 0.855 129 D CB -0.042 40.737 40.800 -0.035 0.000 0.951 129 D HN 0.460 nan 8.370 nan 0.000 0.500 130 Y N 0.369 120.678 120.300 0.016 0.000 2.289 130 Y HA 0.280 4.830 4.550 0.000 0.000 0.332 130 Y C 1.023 176.933 175.900 0.017 0.000 1.324 130 Y CA -0.529 57.583 58.100 0.019 0.000 1.478 130 Y CB 0.401 38.875 38.460 0.023 0.000 1.378 130 Y HN -0.172 nan 8.280 nan 0.000 0.558 131 D N -1.296 119.225 120.400 0.201 0.000 2.511 131 D HA 0.618 5.258 4.640 0.000 0.000 0.283 131 D C 0.145 176.507 176.300 0.102 0.000 1.198 131 D CA 0.388 54.454 54.000 0.111 0.000 1.097 131 D CB 0.975 41.825 40.800 0.083 0.000 1.160 131 D HN 0.516 nan 8.370 nan 0.000 0.589 132 A N -1.153 121.707 122.820 0.067 0.000 1.780 132 A HA 0.168 4.488 4.320 0.000 0.000 0.208 132 A C 1.504 179.110 177.584 0.037 0.000 1.761 132 A CA -0.032 52.035 52.037 0.049 0.000 1.183 132 A CB -0.553 18.470 19.000 0.038 0.000 1.162 132 A HN 0.365 nan 8.150 nan 0.000 0.472 133 L N 0.826 122.069 121.223 0.033 0.000 2.095 133 L HA 0.047 4.387 4.340 0.000 0.000 0.204 133 L C 0.839 177.726 176.870 0.028 0.000 1.080 133 L CA 1.716 56.570 54.840 0.023 0.000 0.759 133 L CB -0.344 41.726 42.059 0.019 0.000 0.914 133 L HN 0.240 nan 8.230 nan 0.000 0.439 134 D N -1.010 119.414 120.400 0.041 0.000 2.324 134 D HA 0.052 4.692 4.640 0.000 0.000 0.235 134 D C 1.792 178.134 176.300 0.071 0.000 1.095 134 D CA 0.365 54.394 54.000 0.049 0.000 0.871 134 D CB 0.392 41.221 40.800 0.049 0.000 0.906 134 D HN 0.150 nan 8.370 nan 0.000 0.522 135 I N -0.049 120.561 120.570 0.067 0.000 2.947 135 I HA 0.090 4.260 4.170 0.000 0.000 0.263 135 I C 2.247 178.386 176.117 0.037 0.000 1.130 135 I CA 0.349 61.692 61.300 0.072 0.000 1.448 135 I CB -1.058 36.981 38.000 0.066 0.000 1.222 135 I HN -0.108 nan 8.210 nan 0.000 0.453 136 A N 0.773 123.600 122.820 0.011 0.000 1.832 136 A HA -0.162 4.158 4.320 0.000 0.000 0.214 136 A C 1.481 179.054 177.584 -0.019 0.000 1.200 136 A CA 1.125 53.147 52.037 -0.026 0.000 0.610 136 A CB -0.837 18.145 19.000 -0.029 0.000 0.842 136 A HN 0.476 nan 8.150 nan 0.000 0.444 137 N N -0.179 118.521 118.700 -0.000 0.000 2.555 137 N HA 0.222 4.962 4.740 0.000 0.000 0.244 137 N C 0.313 175.839 175.510 0.026 0.000 1.114 137 N CA -0.111 52.942 53.050 0.005 0.000 0.963 137 N CB 0.245 38.733 38.487 0.002 0.000 1.276 137 N HN 0.402 nan 8.380 nan 0.000 0.510 138 R N 1.930 122.454 120.500 0.040 0.000 2.663 138 R HA 0.201 4.541 4.340 0.000 0.000 0.199 138 R C 1.011 177.343 176.300 0.053 0.000 0.870 138 R CA -0.075 56.059 56.100 0.058 0.000 1.040 138 R CB 0.271 30.627 30.300 0.095 0.000 1.524 138 R HN 0.499 nan 8.270 nan 0.000 0.643 139 I N 0.000 120.604 120.570 0.056 0.000 2.984 139 I HA 0.000 4.170 4.170 0.000 0.000 0.288 139 I CA 0.000 61.326 61.300 0.043 0.000 1.566 139 I CB 0.000 38.032 38.000 0.053 0.000 1.214 139 I HN 0.000 nan 8.210 nan 0.000 0.494