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 2gsv_1_A DATA FIRST_RESID 3 DATA SEQUENCE ELFSVPYFIE NLKQHIEXNQ SEDKIHAXNS YYRSVVSTLV QDQLTKNAVV DATA SEQUENCE LKRIQHLDEA YNKVKRG 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.469 176.600 -0.218 0.000 1.382 3 E CA 0.000 56.345 56.400 -0.092 0.000 0.976 3 E CB 0.000 29.650 29.700 -0.083 0.000 0.812 4 L N 2.648 123.672 121.223 -0.332 0.000 2.410 4 L HA 0.246 4.586 4.340 0.000 0.000 0.273 4 L C -0.192 176.315 176.870 -0.605 0.000 1.152 4 L CA 0.568 54.955 54.840 -0.756 0.000 0.855 4 L CB -0.039 41.606 42.059 -0.691 0.000 1.129 4 L HN 0.454 nan 8.230 nan 0.000 0.463 5 F N 0.640 120.012 119.950 -0.963 0.000 3.057 5 F HA -0.291 4.236 4.527 0.000 0.000 0.287 5 F C 0.977 176.731 175.800 -0.077 0.000 0.834 5 F CA 0.425 58.076 58.000 -0.582 0.000 1.147 5 F CB -1.741 37.172 39.000 -0.145 0.000 1.245 5 F HN 0.606 nan 8.300 nan 0.000 0.509 6 S N -1.302 114.401 115.700 0.006 0.000 2.693 6 S HA 0.636 5.106 4.470 0.000 0.000 0.276 6 S C 1.019 175.706 174.600 0.145 0.000 1.192 6 S CA -0.490 57.777 58.200 0.112 0.000 0.994 6 S CB 1.949 65.145 63.200 -0.007 0.000 1.012 6 S HN -0.028 nan 8.310 nan 0.000 0.550 7 V N 2.401 122.320 119.914 0.007 0.000 2.233 7 V HA -0.089 4.031 4.120 0.000 0.000 0.247 7 V C -0.364 175.819 176.094 0.149 0.000 1.050 7 V CA 2.086 64.474 62.300 0.147 0.000 1.010 7 V CB -1.885 29.946 31.823 0.013 0.000 0.637 7 V HN 0.834 nan 8.190 nan 0.000 0.444 8 P HA -0.240 nan 4.420 nan 0.000 0.218 8 P C 1.570 178.898 177.300 0.045 0.000 1.148 8 P CA 1.858 64.986 63.100 0.047 0.000 0.822 8 P CB -0.167 31.545 31.700 0.020 0.000 0.784 9 Y N 0.438 120.685 120.300 -0.089 0.000 2.114 9 Y HA -0.199 4.351 4.550 0.000 0.000 0.284 9 Y C 2.173 178.000 175.900 -0.121 0.000 1.143 9 Y CA 1.710 59.699 58.100 -0.185 0.000 1.135 9 Y CB -1.153 37.080 38.460 -0.379 0.000 0.980 9 Y HN -0.268 nan 8.280 nan 0.000 0.499 10 F N -0.064 119.941 119.950 0.092 0.000 2.293 10 F HA -0.138 4.389 4.527 0.001 0.000 0.300 10 F C 2.266 178.029 175.800 -0.061 0.000 1.086 10 F CA 1.036 59.062 58.000 0.044 0.000 1.375 10 F CB -0.742 38.416 39.000 0.265 0.000 1.045 10 F HN 0.084 nan 8.300 nan 0.000 0.516 11 I N -0.304 120.345 120.570 0.132 0.000 2.179 11 I HA -0.260 3.910 4.170 0.000 0.000 0.242 11 I C 2.530 178.611 176.117 -0.060 0.000 1.088 11 I CA 1.506 62.829 61.300 0.037 0.000 1.357 11 I CB -0.338 37.685 38.000 0.037 0.000 1.051 11 I HN 0.048 nan 8.210 nan 0.000 0.409 12 E N 1.604 121.744 120.200 -0.101 0.000 2.051 12 E HA -0.225 4.126 4.350 0.000 0.000 0.192 12 E C 1.882 178.370 176.600 -0.187 0.000 0.991 12 E CA 1.687 58.005 56.400 -0.137 0.000 0.799 12 E CB -0.239 29.372 29.700 -0.148 0.000 0.748 12 E HN 0.347 nan 8.360 nan 0.000 0.449 13 N N -0.162 118.369 118.700 -0.282 0.000 2.244 13 N HA -0.104 4.636 4.740 0.000 0.000 0.183 13 N C 1.940 177.203 175.510 -0.412 0.000 1.016 13 N CA 0.909 53.795 53.050 -0.273 0.000 0.866 13 N CB -0.079 38.264 38.487 -0.241 0.000 0.980 13 N HN 0.227 nan 8.380 nan 0.000 0.430 14 L N 1.576 122.506 121.223 -0.489 0.000 2.017 14 L HA -0.165 4.175 4.340 0.000 0.000 0.208 14 L C 2.326 179.046 176.870 -0.250 0.000 1.073 14 L CA 1.354 55.864 54.840 -0.549 0.000 0.745 14 L CB -0.193 41.698 42.059 -0.280 0.000 0.894 14 L HN 0.073 nan 8.230 nan 0.000 0.432 15 K N -0.615 119.685 120.400 -0.166 0.000 2.097 15 K HA -0.223 4.098 4.320 0.000 0.000 0.206 15 K C 2.115 178.665 176.600 -0.084 0.000 1.049 15 K CA 1.361 57.584 56.287 -0.107 0.000 0.933 15 K CB -0.132 32.317 32.500 -0.084 0.000 0.717 15 K HN 0.422 nan 8.250 nan 0.000 0.442 16 Q N -0.477 119.275 119.800 -0.081 0.000 2.079 16 Q HA -0.207 4.133 4.340 0.000 0.000 0.200 16 Q C 2.096 178.106 176.000 0.017 0.000 0.974 16 Q CA 1.562 57.346 55.803 -0.032 0.000 0.840 16 Q CB -0.185 28.539 28.738 -0.024 0.000 0.898 16 Q HN 0.428 nan 8.270 nan 0.000 0.430 17 H N 0.756 119.778 119.070 -0.081 0.000 2.357 17 H HA -0.039 4.517 4.556 0.000 0.000 0.301 17 H C 1.761 177.084 175.328 -0.008 0.000 1.082 17 H CA 1.475 57.517 56.048 -0.009 0.000 1.342 17 H CB -0.137 29.647 29.762 0.038 0.000 1.389 17 H HN 0.140 nan 8.280 nan 0.000 0.511 18 I N 0.485 120.966 120.570 -0.148 0.000 2.163 18 I HA -0.210 3.960 4.170 0.000 0.000 0.243 18 I C 1.202 177.230 176.117 -0.148 0.000 1.085 18 I CA 1.154 62.346 61.300 -0.179 0.000 1.347 18 I CB -0.310 37.628 38.000 -0.104 0.000 1.044 18 I HN 0.402 nan 8.210 nan 0.000 0.408 22 Q N 0.528 120.311 119.800 -0.028 0.000 2.217 22 Q HA 0.213 4.554 4.340 0.000 0.000 0.217 22 Q C 0.829 176.826 176.000 -0.004 0.000 0.844 22 Q CA 0.403 56.198 55.803 -0.014 0.000 0.957 22 Q CB 0.596 29.333 28.738 -0.002 0.000 1.127 22 Q HN 0.688 nan 8.270 nan 0.000 0.503 23 S N -1.567 114.133 115.700 -0.000 0.000 2.632 23 S HA 0.261 4.731 4.470 0.000 0.000 0.237 23 S C 0.295 174.911 174.600 0.027 0.000 1.037 23 S CA -0.407 57.802 58.200 0.014 0.000 1.009 23 S CB 0.767 63.978 63.200 0.019 0.000 0.974 23 S HN 0.074 nan 8.310 nan 0.000 0.544 24 E N 2.381 122.593 120.200 0.020 0.000 2.222 24 E HA 0.416 4.766 4.350 0.000 0.000 0.267 24 E C -1.443 175.181 176.600 0.040 0.000 0.884 24 E CA -0.912 55.527 56.400 0.065 0.000 0.764 24 E CB 1.396 31.148 29.700 0.086 0.000 1.169 24 E HN 0.427 nan 8.360 nan 0.000 0.413 25 D N 1.472 121.915 120.400 0.070 0.000 2.414 25 D HA 0.007 4.647 4.640 0.000 0.000 0.251 25 D C 0.997 177.288 176.300 -0.015 0.000 1.252 25 D CA -0.513 53.488 54.000 0.002 0.000 0.999 25 D CB 0.836 41.621 40.800 -0.025 0.000 1.093 25 D HN 0.323 nan 8.370 nan 0.000 0.515 26 K N -0.798 119.572 120.400 -0.050 0.000 2.013 26 K HA -0.242 4.078 4.320 0.000 0.000 0.225 26 K C 1.878 178.450 176.600 -0.046 0.000 1.056 26 K CA 1.555 57.806 56.287 -0.060 0.000 0.971 26 K CB -0.293 32.161 32.500 -0.078 0.000 0.731 26 K HN 0.505 nan 8.250 nan 0.000 0.450 27 I N 1.269 121.791 120.570 -0.079 0.000 2.208 27 I HA -0.268 3.902 4.170 0.000 0.000 0.245 27 I C 2.257 178.411 176.117 0.062 0.000 1.097 27 I CA 1.787 63.049 61.300 -0.063 0.000 1.363 27 I CB -0.966 36.960 38.000 -0.123 0.000 1.051 27 I HN 0.377 nan 8.210 nan 0.000 0.413 28 H N 1.046 120.138 119.070 0.037 0.000 2.353 28 H HA 0.080 4.636 4.556 -0.000 0.000 0.300 28 H C 1.381 176.776 175.328 0.112 0.000 1.090 28 H CA 0.793 56.880 56.048 0.065 0.000 1.327 28 H CB -0.642 29.146 29.762 0.043 0.000 1.383 28 H HN 0.353 nan 8.280 nan 0.000 0.508 32 S N 0.584 116.448 115.700 0.274 0.000 2.368 32 S HA -0.166 4.304 4.470 0.000 0.000 0.224 32 S C 1.803 176.510 174.600 0.178 0.000 1.029 32 S CA 0.856 59.183 58.200 0.212 0.000 0.988 32 S CB -0.651 62.689 63.200 0.234 0.000 0.838 32 S HN 0.463 nan 8.310 nan 0.000 0.462 33 Y N 1.174 121.540 120.300 0.109 0.000 2.145 33 Y HA -0.167 4.383 4.550 0.000 0.000 0.286 33 Y C 2.358 178.312 175.900 0.090 0.000 1.145 33 Y CA 1.692 59.772 58.100 -0.032 0.000 1.148 33 Y CB -0.875 37.609 38.460 0.039 0.000 0.981 33 Y HN 0.283 nan 8.280 nan 0.000 0.507 34 Y N 1.129 121.536 120.300 0.180 0.000 2.097 34 Y HA -0.280 4.270 4.550 0.001 0.000 0.282 34 Y C 2.856 178.701 175.900 -0.092 0.000 1.152 34 Y CA 2.313 60.441 58.100 0.046 0.000 1.136 34 Y CB -0.510 38.022 38.460 0.120 0.000 0.975 34 Y HN 0.026 nan 8.280 nan 0.000 0.498 35 R N 0.033 120.682 120.500 0.248 0.000 2.073 35 R HA -0.169 4.172 4.340 0.000 0.000 0.234 35 R C 2.621 178.904 176.300 -0.027 0.000 1.134 35 R CA 1.688 57.859 56.100 0.118 0.000 0.952 35 R CB -1.106 29.250 30.300 0.094 0.000 0.850 35 R HN 0.430 nan 8.270 nan 0.000 0.433 36 S N -0.243 115.413 115.700 -0.074 0.000 2.383 36 S HA -0.084 4.386 4.470 0.000 0.000 0.229 36 S C 2.023 176.511 174.600 -0.188 0.000 1.030 36 S CA 1.481 59.604 58.200 -0.128 0.000 1.002 36 S CB -0.101 63.007 63.200 -0.153 0.000 0.829 36 S HN 0.196 nan 8.310 nan 0.000 0.467 37 V N 1.144 120.872 119.914 -0.311 0.000 2.323 37 V HA -0.069 4.052 4.120 0.000 0.000 0.244 37 V C 2.488 178.442 176.094 -0.233 0.000 1.041 37 V CA 1.596 63.718 62.300 -0.297 0.000 1.025 37 V CB -0.705 30.844 31.823 -0.456 0.000 0.656 37 V HN 0.412 nan 8.190 nan 0.000 0.451 38 V N -0.084 119.653 119.914 -0.295 0.000 2.392 38 V HA -0.282 3.838 4.120 0.000 0.000 0.249 38 V C 2.704 178.707 176.094 -0.152 0.000 1.059 38 V CA 2.395 64.541 62.300 -0.257 0.000 1.051 38 V CB -0.729 30.940 31.823 -0.257 0.000 0.658 38 V HN 0.622 nan 8.190 nan 0.000 0.455 39 S N -0.533 115.098 115.700 -0.115 0.000 2.356 39 S HA -0.232 4.238 4.470 0.000 0.000 0.223 39 S C 2.091 176.645 174.600 -0.076 0.000 1.032 39 S CA 2.416 60.570 58.200 -0.077 0.000 1.005 39 S CB -0.379 62.787 63.200 -0.057 0.000 0.867 39 S HN 0.709 nan 8.310 nan 0.000 0.449 40 T N 3.035 117.541 114.554 -0.081 0.000 2.674 40 T HA 0.015 4.365 4.350 0.000 0.000 0.265 40 T C 1.793 176.445 174.700 -0.080 0.000 1.039 40 T CA 1.565 63.629 62.100 -0.060 0.000 1.150 40 T CB -0.549 68.299 68.868 -0.035 0.000 0.864 40 T HN 0.335 nan 8.240 nan 0.000 0.427 41 L N 0.807 121.958 121.223 -0.120 0.000 2.081 41 L HA -0.095 4.245 4.340 0.000 0.000 0.212 41 L C 2.569 179.354 176.870 -0.141 0.000 1.080 41 L CA 0.889 55.625 54.840 -0.174 0.000 0.754 41 L CB -0.665 41.257 42.059 -0.227 0.000 0.893 41 L HN 0.149 nan 8.230 nan 0.000 0.433 42 V N -0.818 119.028 119.914 -0.114 0.000 2.871 42 V HA -0.156 3.964 4.120 0.000 0.000 0.256 42 V C 2.250 178.303 176.094 -0.068 0.000 1.082 42 V CA 1.124 63.371 62.300 -0.089 0.000 1.105 42 V CB -0.239 31.537 31.823 -0.078 0.000 0.713 42 V HN 0.475 nan 8.190 nan 0.000 0.473 43 Q N -0.673 119.090 119.800 -0.063 0.000 2.432 43 Q HA 0.024 4.364 4.340 0.000 0.000 0.205 43 Q C 0.743 176.716 176.000 -0.044 0.000 0.945 43 Q CA 0.114 55.890 55.803 -0.046 0.000 0.924 43 Q CB -0.226 28.490 28.738 -0.037 0.000 1.016 43 Q HN 0.535 nan 8.270 nan 0.000 0.503 44 D N 1.569 121.934 120.400 -0.059 0.000 2.451 44 D HA -0.067 4.573 4.640 0.000 0.000 0.254 44 D C 0.238 176.510 176.300 -0.047 0.000 1.204 44 D CA 0.421 54.388 54.000 -0.057 0.000 0.896 44 D CB 0.674 41.422 40.800 -0.087 0.000 1.136 44 D HN -0.065 nan 8.370 nan 0.000 0.499 45 Q N 3.385 123.165 119.800 -0.033 0.000 2.175 45 Q HA 0.127 4.467 4.340 0.000 0.000 0.225 45 Q C 0.414 176.400 176.000 -0.023 0.000 0.837 45 Q CA -0.023 55.763 55.803 -0.027 0.000 1.032 45 Q CB 0.407 29.132 28.738 -0.021 0.000 1.137 45 Q HN 0.531 nan 8.270 nan 0.000 0.483 46 L N -5.059 116.149 121.223 -0.025 0.000 3.515 46 L HA 0.425 4.765 4.340 0.000 0.000 0.322 46 L C 0.168 177.025 176.870 -0.022 0.000 1.225 46 L CA -0.157 54.671 54.840 -0.019 0.000 1.104 46 L CB 0.431 42.483 42.059 -0.011 0.000 1.506 46 L HN -0.294 nan 8.230 nan 0.000 0.624 47 T N 1.237 115.770 114.554 -0.035 0.000 2.829 47 T HA 0.419 4.769 4.350 0.000 0.000 0.282 47 T C -0.050 174.624 174.700 -0.044 0.000 0.990 47 T CA -0.461 61.614 62.100 -0.041 0.000 1.028 47 T CB 1.574 70.403 68.868 -0.066 0.000 0.951 47 T HN 0.095 nan 8.240 nan 0.000 0.460 48 K N 2.719 123.097 120.400 -0.036 0.000 2.489 48 K HA 0.026 4.346 4.320 0.000 0.000 0.278 48 K C 1.118 177.690 176.600 -0.047 0.000 1.000 48 K CA -0.367 55.899 56.287 -0.035 0.000 1.012 48 K CB 0.370 32.854 32.500 -0.027 0.000 0.903 48 K HN 0.430 nan 8.250 nan 0.000 0.485 49 N N 2.073 120.747 118.700 -0.043 0.000 2.137 49 N HA -0.229 4.511 4.740 0.000 0.000 0.190 49 N C 1.601 177.078 175.510 -0.054 0.000 1.017 49 N CA 1.663 54.683 53.050 -0.049 0.000 0.859 49 N CB -0.431 38.032 38.487 -0.040 0.000 1.002 49 N HN 0.678 nan 8.380 nan 0.000 0.428 50 A N 0.676 123.469 122.820 -0.044 0.000 1.902 50 A HA -0.087 4.233 4.320 0.000 0.000 0.217 50 A C 2.531 180.078 177.584 -0.061 0.000 1.181 50 A CA 1.429 53.440 52.037 -0.045 0.000 0.623 50 A CB -0.761 18.221 19.000 -0.031 0.000 0.818 50 A HN 0.122 nan 8.150 nan 0.000 0.443 51 V N -0.331 119.547 119.914 -0.060 0.000 2.358 51 V HA -0.216 3.904 4.120 0.000 0.000 0.246 51 V C 2.572 178.598 176.094 -0.113 0.000 1.047 51 V CA 1.857 64.112 62.300 -0.073 0.000 1.035 51 V CB -0.769 31.022 31.823 -0.054 0.000 0.658 51 V HN 0.377 nan 8.190 nan 0.000 0.452 52 V N -0.337 119.508 119.914 -0.116 0.000 2.255 52 V HA -0.248 3.872 4.120 0.000 0.000 0.247 52 V C 2.425 178.431 176.094 -0.147 0.000 1.051 52 V CA 1.686 63.895 62.300 -0.150 0.000 1.018 52 V CB -0.612 31.135 31.823 -0.125 0.000 0.641 52 V HN 0.372 nan 8.190 nan 0.000 0.445 53 L N 0.256 121.410 121.223 -0.115 0.000 2.042 53 L HA -0.180 4.160 4.340 0.000 0.000 0.210 53 L C 2.561 179.353 176.870 -0.131 0.000 1.076 53 L CA 1.998 56.774 54.840 -0.106 0.000 0.749 53 L CB -1.307 40.706 42.059 -0.075 0.000 0.893 53 L HN 0.418 nan 8.230 nan 0.000 0.432 54 K N 0.813 121.121 120.400 -0.154 0.000 2.147 54 K HA -0.181 4.139 4.320 0.000 0.000 0.205 54 K C 2.115 178.486 176.600 -0.383 0.000 1.049 54 K CA 1.190 57.325 56.287 -0.253 0.000 0.936 54 K CB 0.026 32.395 32.500 -0.218 0.000 0.722 54 K HN 0.300 nan 8.250 nan 0.000 0.446 55 R N 0.057 120.423 120.500 -0.223 0.000 2.073 55 R HA 0.037 4.377 4.340 0.000 0.000 0.229 55 R C 2.525 178.804 176.300 -0.034 0.000 1.120 55 R CA 1.354 57.412 56.100 -0.071 0.000 0.967 55 R CB -0.271 29.926 30.300 -0.171 0.000 0.862 55 R HN 0.187 nan 8.270 nan 0.000 0.436 56 I N 0.999 121.479 120.570 -0.151 0.000 2.361 56 I HA -0.274 3.896 4.170 0.000 0.000 0.251 56 I C 2.295 178.331 176.117 -0.135 0.000 1.133 56 I CA 1.338 62.513 61.300 -0.208 0.000 1.413 56 I CB -0.238 37.647 38.000 -0.191 0.000 1.073 56 I HN 0.247 nan 8.210 nan 0.000 0.424 57 Q N -0.179 119.576 119.800 -0.076 0.000 2.119 57 Q HA -0.209 4.131 4.340 0.000 0.000 0.201 57 Q C 2.089 178.187 176.000 0.163 0.000 0.972 57 Q CA 1.496 57.309 55.803 0.017 0.000 0.847 57 Q CB -0.191 28.549 28.738 0.002 0.000 0.903 57 Q HN 0.668 nan 8.270 nan 0.000 0.433 58 H N -0.146 119.003 119.070 0.131 0.000 2.357 58 H HA -0.128 4.428 4.556 0.000 0.000 0.301 58 H C 2.183 177.656 175.328 0.242 0.000 1.082 58 H CA 0.858 57.057 56.048 0.252 0.000 1.342 58 H CB 0.125 30.132 29.762 0.409 0.000 1.389 58 H HN 0.133 nan 8.280 nan 0.000 0.511 59 L N 1.225 122.479 121.223 0.052 0.000 2.042 59 L HA -0.182 4.158 4.340 0.000 0.000 0.210 59 L C 1.722 178.582 176.870 -0.017 0.000 1.076 59 L CA 1.957 56.507 54.840 -0.483 0.000 0.749 59 L CB -0.401 40.963 42.059 -1.158 0.000 0.893 59 L HN 0.127 nan 8.230 nan 0.000 0.432 60 D N -0.900 119.536 120.400 0.060 0.000 2.144 60 D HA -0.187 4.453 4.640 0.000 0.000 0.200 60 D C 2.006 178.458 176.300 0.253 0.000 0.978 60 D CA 1.290 55.428 54.000 0.230 0.000 0.833 60 D CB 0.065 40.960 40.800 0.159 0.000 0.961 60 D HN 0.556 nan 8.370 nan 0.000 0.470 61 E N -0.122 120.208 120.200 0.217 0.000 2.106 61 E HA -0.113 4.237 4.350 0.000 0.000 0.192 61 E C 2.084 178.809 176.600 0.210 0.000 0.984 61 E CA 0.863 57.383 56.400 0.199 0.000 0.806 61 E CB -0.089 29.723 29.700 0.187 0.000 0.750 61 E HN 0.318 nan 8.360 nan 0.000 0.458 62 A N 0.876 123.846 122.820 0.251 0.000 1.898 62 A HA -0.204 4.116 4.320 0.000 0.000 0.216 62 A C 2.045 179.764 177.584 0.224 0.000 1.181 62 A CA 1.280 53.458 52.037 0.235 0.000 0.620 62 A CB -0.771 18.426 19.000 0.328 0.000 0.819 62 A HN 0.384 nan 8.150 nan 0.000 0.442 63 Y N 1.759 122.153 120.300 0.158 0.000 2.097 63 Y HA -0.278 4.272 4.550 0.000 0.000 0.282 63 Y C 2.198 178.150 175.900 0.088 0.000 1.152 63 Y CA 2.299 60.489 58.100 0.148 0.000 1.136 63 Y CB -0.392 38.213 38.460 0.241 0.000 0.975 63 Y HN 0.335 nan 8.280 nan 0.000 0.498 64 N N 0.573 119.507 118.700 0.389 0.000 2.149 64 N HA -0.174 4.566 4.740 0.000 0.000 0.188 64 N C 1.695 177.254 175.510 0.081 0.000 1.019 64 N CA 1.726 54.913 53.050 0.228 0.000 0.857 64 N CB -0.302 38.305 38.487 0.201 0.000 0.997 64 N HN 0.496 nan 8.380 nan 0.000 0.426 65 K N 0.409 120.857 120.400 0.079 0.000 2.025 65 K HA 0.019 4.339 4.320 0.000 0.000 0.207 65 K C 1.998 178.592 176.600 -0.010 0.000 1.049 65 K CA 0.754 57.063 56.287 0.037 0.000 0.933 65 K CB -0.112 32.419 32.500 0.051 0.000 0.714 65 K HN -0.053 nan 8.250 nan 0.000 0.438 66 V N 1.939 121.832 119.914 -0.035 0.000 2.594 66 V HA -0.235 3.885 4.120 0.000 0.000 0.253 66 V C 2.278 178.292 176.094 -0.132 0.000 1.069 66 V CA 1.601 63.851 62.300 -0.083 0.000 1.082 66 V CB -0.387 31.375 31.823 -0.101 0.000 0.680 66 V HN 0.319 nan 8.190 nan 0.000 0.469 67 K N 0.971 121.260 120.400 -0.186 0.000 2.076 67 K HA -0.150 4.170 4.320 0.000 0.000 0.204 67 K C 2.372 178.915 176.600 -0.096 0.000 1.051 67 K CA 1.258 57.426 56.287 -0.198 0.000 0.949 67 K CB -0.055 32.276 32.500 -0.282 0.000 0.726 67 K HN 0.575 nan 8.250 nan 0.000 0.443 68 R N -0.283 120.185 120.500 -0.053 0.000 2.240 68 R HA 0.124 4.464 4.340 0.000 0.000 0.203 68 R C 1.055 177.338 176.300 -0.028 0.000 1.011 68 R CA 0.581 56.664 56.100 -0.027 0.000 1.007 68 R CB -0.197 30.100 30.300 -0.004 0.000 0.911 68 R HN 0.061 nan 8.270 nan 0.000 0.468 69 G N 0.000 108.779 108.800 -0.034 0.000 5.446 69 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 69 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 69 G CA 0.000 45.082 45.100 -0.030 0.000 0.502 69 G HN 0.000 nan 8.290 nan 0.000 0.925