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 1u4l_1_A DATA FIRST_RESID 2 DATA SEQUENCE PYSSDTTPcc FAYIARPLPR AHIKEYFYTS GKcSNPAVVF VTRKNRQVcA DATA SEQUENCE NPEKKWVREY INSLEMS 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.415 177.300 0.191 0.000 1.155 2 P CA 0.000 63.158 63.100 0.096 0.000 0.800 2 P CB 0.000 31.734 31.700 0.056 0.000 0.726 3 Y N -0.375 119.926 120.300 0.002 0.000 2.702 3 Y HA 0.508 5.061 4.550 0.005 0.000 0.336 3 Y C -0.233 175.669 175.900 0.002 0.000 1.203 3 Y CA -0.684 57.417 58.100 0.002 0.000 1.072 3 Y CB 1.858 40.321 38.460 0.005 0.000 1.327 3 Y HN 0.419 nan 8.280 nan 0.000 0.456 4 S N 1.009 116.470 115.700 -0.397 0.000 2.558 4 S HA 0.133 4.605 4.470 0.004 0.000 0.288 4 S C 0.738 175.370 174.600 0.054 0.000 1.318 4 S CA 0.480 58.571 58.200 -0.183 0.000 1.056 4 S CB 0.183 63.207 63.200 -0.294 0.000 0.853 4 S HN 0.822 nan 8.310 nan 0.000 0.505 5 S N 2.284 118.003 115.700 0.032 0.000 2.577 5 S HA 0.239 4.712 4.470 0.004 0.000 0.219 5 S C -0.198 174.431 174.600 0.048 0.000 0.962 5 S CA -0.571 57.664 58.200 0.059 0.000 0.921 5 S CB -0.139 63.084 63.200 0.037 0.000 0.789 5 S HN 0.678 nan 8.310 nan 0.000 0.497 6 D N 3.187 123.608 120.400 0.034 0.000 2.294 6 D HA 0.388 5.030 4.640 0.004 0.000 0.250 6 D C 0.423 176.759 176.300 0.060 0.000 1.058 6 D CA 0.035 54.052 54.000 0.029 0.000 0.950 6 D CB 1.369 42.170 40.800 0.002 0.000 1.158 6 D HN 0.338 nan 8.370 nan 0.000 0.453 7 T N -1.237 113.350 114.554 0.055 0.000 2.903 7 T HA 0.355 4.707 4.350 0.004 0.000 0.314 7 T C 0.079 174.831 174.700 0.087 0.000 1.078 7 T CA -0.425 61.719 62.100 0.073 0.000 1.114 7 T CB 0.428 69.333 68.868 0.062 0.000 0.987 7 T HN 0.189 nan 8.240 nan 0.000 0.548 8 T N 3.570 118.191 114.554 0.112 0.000 2.861 8 T HA 0.571 4.924 4.350 0.004 0.000 0.287 8 T C -2.434 172.335 174.700 0.114 0.000 1.003 8 T CA -1.009 61.167 62.100 0.127 0.000 0.977 8 T CB 1.537 70.521 68.868 0.193 0.000 0.996 8 T HN 0.726 nan 8.240 nan 0.000 0.448 9 P HA 0.553 nan 4.420 nan 0.000 0.280 9 P C -1.023 176.330 177.300 0.089 0.000 1.244 9 P CA -0.318 62.858 63.100 0.128 0.000 0.784 9 P CB 0.446 32.256 31.700 0.183 0.000 0.913 10 c N 2.109 120.721 118.600 0.019 0.000 2.889 10 c HA 0.543 5.115 4.570 0.004 0.000 0.307 10 c C 0.003 173.915 174.090 -0.296 0.000 1.251 10 c CA -0.280 55.949 56.329 -0.166 0.000 1.593 10 c CB 1.910 44.251 42.510 -0.282 0.000 2.104 10 c HN 0.650 nan 8.230 nan 0.000 0.476 11 c N 1.118 119.437 118.600 -0.468 0.000 2.382 11 c HA 0.605 5.178 4.570 0.004 0.000 0.327 11 c C 0.201 173.842 174.090 -0.749 0.000 1.250 11 c CA -0.282 55.796 56.329 -0.419 0.000 1.707 11 c CB -0.232 42.141 42.510 -0.229 0.000 2.272 11 c HN 0.910 nan 8.230 nan 0.000 0.506 12 F N 1.239 121.090 119.950 -0.165 0.000 2.729 12 F HA 0.505 5.034 4.527 0.003 0.000 0.315 12 F C 0.955 176.592 175.800 -0.272 0.000 1.102 12 F CA 0.134 58.018 58.000 -0.194 0.000 1.204 12 F CB 0.090 39.027 39.000 -0.104 0.000 1.052 12 F HN 0.674 nan 8.300 nan 0.000 0.551 13 A N -0.762 121.914 122.820 -0.241 0.000 2.589 13 A HA 0.733 5.056 4.320 0.004 0.000 0.296 13 A C -2.043 175.364 177.584 -0.295 0.000 1.062 13 A CA -0.492 51.395 52.037 -0.250 0.000 0.686 13 A CB 0.926 19.900 19.000 -0.043 0.000 1.282 13 A HN 0.025 nan 8.150 nan 0.000 0.404 14 Y N 0.499 120.825 120.300 0.044 0.000 2.429 14 Y HA 0.550 5.101 4.550 0.002 0.000 0.342 14 Y C 0.488 176.442 175.900 0.091 0.000 1.004 14 Y CA -1.184 56.946 58.100 0.050 0.000 1.075 14 Y CB 1.567 40.047 38.460 0.033 0.000 1.214 14 Y HN 0.719 nan 8.280 nan 0.000 0.455 15 I N 2.579 123.330 120.570 0.302 0.000 2.683 15 I HA 0.037 4.210 4.170 0.004 0.000 0.286 15 I C 1.147 177.409 176.117 0.241 0.000 1.175 15 I CA 0.355 61.797 61.300 0.236 0.000 1.429 15 I CB 0.972 39.124 38.000 0.253 0.000 1.371 15 I HN 0.941 nan 8.210 nan 0.000 0.569 16 A N 6.440 129.349 122.820 0.148 0.000 1.933 16 A HA 0.014 4.337 4.320 0.004 0.000 0.218 16 A C 1.391 179.020 177.584 0.075 0.000 1.175 16 A CA 1.936 54.042 52.037 0.116 0.000 0.628 16 A CB -0.397 18.642 19.000 0.066 0.000 0.814 16 A HN 0.801 nan 8.150 nan 0.000 0.444 17 R N -0.734 119.752 120.500 -0.024 0.000 2.888 17 R HA 0.630 4.973 4.340 0.004 0.000 0.266 17 R C -3.242 172.720 176.300 -0.563 0.000 1.020 17 R CA -1.929 54.038 56.100 -0.222 0.000 0.963 17 R CB -0.830 29.355 30.300 -0.191 0.000 1.197 17 R HN 0.172 nan 8.270 nan 0.000 0.481 18 P HA 0.170 nan 4.420 nan 0.000 0.264 18 P C -0.505 176.267 177.300 -0.880 0.000 1.193 18 P CA -0.150 61.790 63.100 -1.933 0.000 0.763 18 P CB 0.365 31.116 31.700 -1.582 0.000 0.810 19 L N 6.142 126.960 121.223 -0.676 0.000 2.453 19 L HA 0.276 4.618 4.340 0.004 0.000 0.261 19 L C -1.831 174.970 176.870 -0.115 0.000 1.179 19 L CA -1.948 52.774 54.840 -0.197 0.000 0.813 19 L CB -0.021 42.041 42.059 0.005 0.000 1.110 19 L HN 0.232 nan 8.230 nan 0.000 0.466 20 P HA 0.050 nan 4.420 nan 0.000 0.266 20 P C -0.111 177.041 177.300 -0.247 0.000 1.215 20 P CA -0.214 62.708 63.100 -0.297 0.000 0.763 20 P CB 0.751 32.038 31.700 -0.688 0.000 0.806 21 R N 5.637 125.964 120.500 -0.288 0.000 2.103 21 R HA -0.210 4.133 4.340 0.004 0.000 0.242 21 R C 1.786 177.907 176.300 -0.298 0.000 1.142 21 R CA 2.383 58.165 56.100 -0.531 0.000 0.960 21 R CB -1.399 28.505 30.300 -0.661 0.000 0.858 21 R HN 0.471 nan 8.270 nan 0.000 0.439 22 A N -0.669 122.028 122.820 -0.205 0.000 2.121 22 A HA -0.123 4.200 4.320 0.004 0.000 0.218 22 A C 1.387 179.029 177.584 0.095 0.000 1.154 22 A CA 1.454 53.452 52.037 -0.065 0.000 0.679 22 A CB -0.772 18.206 19.000 -0.037 0.000 0.795 22 A HN 0.681 nan 8.150 nan 0.000 0.458 23 H N -1.447 117.586 119.070 -0.061 0.000 2.539 23 H HA 0.309 4.867 4.556 0.004 0.000 0.267 23 H C -0.330 174.997 175.328 -0.001 0.000 0.982 23 H CA -0.416 55.619 56.048 -0.021 0.000 1.146 23 H CB 0.249 30.006 29.762 -0.009 0.000 1.382 23 H HN 0.367 nan 8.280 nan 0.000 0.577 24 I N 2.147 122.767 120.570 0.083 0.000 2.354 24 I HA 0.077 4.250 4.170 0.004 0.000 0.292 24 I C 0.860 177.030 176.117 0.088 0.000 0.989 24 I CA -0.217 61.132 61.300 0.082 0.000 1.188 24 I CB 1.823 39.817 38.000 -0.009 0.000 1.342 24 I HN 0.221 nan 8.210 nan 0.000 0.457 25 K N 4.115 124.595 120.400 0.134 0.000 2.399 25 K HA 0.403 4.726 4.320 0.004 0.000 0.196 25 K C 0.108 176.809 176.600 0.168 0.000 1.117 25 K CA -0.065 56.295 56.287 0.122 0.000 0.965 25 K CB 0.787 33.343 32.500 0.094 0.000 0.983 25 K HN 0.577 nan 8.250 nan 0.000 0.531 26 E N -0.290 120.049 120.200 0.232 0.000 2.458 26 E HA 0.371 4.723 4.350 0.004 0.000 0.278 26 E C -1.772 175.068 176.600 0.400 0.000 1.004 26 E CA -1.225 55.334 56.400 0.264 0.000 0.823 26 E CB 1.798 31.599 29.700 0.169 0.000 1.396 26 E HN 0.167 nan 8.360 nan 0.000 0.463 27 Y N -0.569 119.849 120.300 0.196 0.000 2.656 27 Y HA 0.749 5.302 4.550 0.005 0.000 0.334 27 Y C -1.893 174.073 175.900 0.109 0.000 1.179 27 Y CA -1.472 56.659 58.100 0.053 0.000 1.050 27 Y CB 1.249 39.687 38.460 -0.036 0.000 1.308 27 Y HN 0.579 nan 8.280 nan 0.000 0.456 28 F N -0.433 119.367 119.950 -0.249 0.000 2.688 28 F HA 0.668 5.199 4.527 0.005 0.000 0.308 28 F C -2.463 173.251 175.800 -0.144 0.000 1.117 28 F CA -1.833 56.015 58.000 -0.254 0.000 0.976 28 F CB 0.738 39.641 39.000 -0.162 0.000 1.291 28 F HN 0.522 nan 8.300 nan 0.000 0.439 29 Y N 1.514 121.887 120.300 0.122 0.000 2.299 29 Y HA 0.470 5.022 4.550 0.003 0.000 0.326 29 Y C 1.151 177.136 175.900 0.141 0.000 1.164 29 Y CA -0.101 58.017 58.100 0.031 0.000 1.234 29 Y CB 1.409 39.902 38.460 0.054 0.000 1.219 29 Y HN 0.835 nan 8.280 nan 0.000 0.497 30 T N -0.886 113.766 114.554 0.162 0.000 2.860 30 T HA 0.136 4.489 4.350 0.004 0.000 0.299 30 T C 0.495 175.298 174.700 0.173 0.000 1.045 30 T CA -0.945 61.269 62.100 0.190 0.000 1.071 30 T CB 1.030 69.929 68.868 0.051 0.000 0.985 30 T HN 0.653 nan 8.240 nan 0.000 0.537 31 S N 0.486 116.280 115.700 0.157 0.000 2.558 31 S HA 0.200 4.672 4.470 0.004 0.000 0.287 31 S C 1.763 176.394 174.600 0.052 0.000 1.321 31 S CA -0.101 58.172 58.200 0.121 0.000 1.048 31 S CB -0.244 63.040 63.200 0.140 0.000 0.844 31 S HN 1.013 nan 8.310 nan 0.000 0.512 32 G N 3.699 112.521 108.800 0.036 0.000 2.559 32 G HA2 -0.102 3.861 3.960 0.004 0.000 0.216 32 G HA3 -0.102 3.861 3.960 0.004 0.000 0.216 32 G C 1.401 176.274 174.900 -0.045 0.000 1.126 32 G CA 0.169 45.267 45.100 -0.003 0.000 0.778 32 G HN 0.691 nan 8.290 nan 0.000 0.543 33 K N -0.077 120.270 120.400 -0.089 0.000 2.217 33 K HA 0.014 4.336 4.320 0.004 0.000 0.202 33 K C 1.114 177.657 176.600 -0.095 0.000 1.051 33 K CA 0.007 56.199 56.287 -0.159 0.000 0.952 33 K CB -0.452 31.841 32.500 -0.345 0.000 0.736 33 K HN 0.295 nan 8.250 nan 0.000 0.453 34 c N 1.777 120.338 118.600 -0.066 0.000 2.689 34 c HA 0.006 4.578 4.570 0.004 0.000 0.409 34 c C 2.383 176.436 174.090 -0.062 0.000 1.293 34 c CA -0.185 56.100 56.329 -0.073 0.000 2.136 34 c CB 0.743 43.189 42.510 -0.107 0.000 2.719 34 c HN 0.531 nan 8.230 nan 0.000 0.644 35 S N 1.815 117.481 115.700 -0.057 0.000 2.402 35 S HA -0.076 4.396 4.470 0.004 0.000 0.229 35 S C 0.394 174.975 174.600 -0.032 0.000 1.021 35 S CA 1.035 59.225 58.200 -0.016 0.000 0.974 35 S CB -0.285 62.950 63.200 0.058 0.000 0.800 35 S HN 0.835 nan 8.310 nan 0.000 0.484 36 N N 2.517 121.162 118.700 -0.092 0.000 2.314 36 N HA 0.507 5.250 4.740 0.004 0.000 0.304 36 N C -3.030 172.478 175.510 -0.004 0.000 1.073 36 N CA -1.601 51.426 53.050 -0.038 0.000 0.822 36 N CB 1.665 40.098 38.487 -0.089 0.000 1.280 36 N HN 0.248 nan 8.380 nan 0.000 0.489 37 P HA 0.461 nan 4.420 nan 0.000 0.277 37 P C -1.303 176.054 177.300 0.095 0.000 1.240 37 P CA -0.353 62.782 63.100 0.058 0.000 0.798 37 P CB 1.187 32.911 31.700 0.040 0.000 0.979 38 A N 1.423 124.280 122.820 0.060 0.000 2.597 38 A HA 0.531 4.854 4.320 0.004 0.000 0.292 38 A C -1.591 175.875 177.584 -0.197 0.000 1.057 38 A CA -0.540 51.496 52.037 -0.002 0.000 0.674 38 A CB 1.131 20.174 19.000 0.072 0.000 1.278 38 A HN 0.257 nan 8.150 nan 0.000 0.416 39 V N 1.064 120.735 119.914 -0.405 0.000 2.495 39 V HA 0.563 4.685 4.120 0.004 0.000 0.298 39 V C -0.537 175.105 176.094 -0.752 0.000 1.031 39 V CA -0.544 61.306 62.300 -0.751 0.000 0.871 39 V CB 1.653 32.885 31.823 -0.985 0.000 0.988 39 V HN 0.743 nan 8.190 nan 0.000 0.432 40 V N 5.747 125.124 119.914 -0.895 0.000 2.357 40 V HA 0.469 4.591 4.120 0.004 0.000 0.284 40 V C -0.567 175.173 176.094 -0.590 0.000 1.018 40 V CA -0.453 61.389 62.300 -0.763 0.000 0.841 40 V CB 1.188 32.353 31.823 -1.096 0.000 0.991 40 V HN 0.631 nan 8.190 nan 0.000 0.437 41 F N 3.908 123.809 119.950 -0.081 0.000 2.394 41 F HA 0.493 5.021 4.527 0.003 0.000 0.340 41 F C 0.355 176.211 175.800 0.094 0.000 1.105 41 F CA -0.618 57.420 58.000 0.063 0.000 1.124 41 F CB 1.547 40.634 39.000 0.145 0.000 1.145 41 F HN 0.161 nan 8.300 nan 0.000 0.505 42 V N 2.908 123.022 119.914 0.333 0.000 2.350 42 V HA 0.316 4.439 4.120 0.004 0.000 0.276 42 V C 0.312 176.536 176.094 0.216 0.000 1.028 42 V CA -0.852 61.594 62.300 0.244 0.000 0.860 42 V CB 1.032 32.989 31.823 0.224 0.000 0.990 42 V HN 0.908 nan 8.190 nan 0.000 0.453 43 T N 2.488 117.147 114.554 0.176 0.000 2.788 43 T HA 0.286 4.638 4.350 0.004 0.000 0.280 43 T C 1.049 175.804 174.700 0.091 0.000 0.984 43 T CA -0.438 61.745 62.100 0.138 0.000 0.972 43 T CB 0.826 69.765 68.868 0.119 0.000 1.039 43 T HN 0.547 nan 8.240 nan 0.000 0.530 44 R N 0.244 120.777 120.500 0.055 0.000 2.280 44 R HA 0.086 4.429 4.340 0.004 0.000 0.207 44 R C 2.291 178.593 176.300 0.004 0.000 1.043 44 R CA 1.002 57.117 56.100 0.025 0.000 1.006 44 R CB -0.405 29.897 30.300 0.003 0.000 0.885 44 R HN 0.774 nan 8.270 nan 0.000 0.467 45 K N 0.808 121.206 120.400 -0.004 0.000 2.387 45 K HA 0.056 4.379 4.320 0.004 0.000 0.198 45 K C 0.398 177.012 176.600 0.024 0.000 1.022 45 K CA 0.052 56.336 56.287 -0.006 0.000 1.128 45 K CB -0.444 32.041 32.500 -0.025 0.000 0.853 45 K HN 0.273 nan 8.250 nan 0.000 0.523 46 N N 0.362 119.089 118.700 0.045 0.000 2.776 46 N HA -0.142 4.601 4.740 0.004 0.000 0.250 46 N C -0.783 174.774 175.510 0.077 0.000 1.112 46 N CA 0.755 53.843 53.050 0.063 0.000 0.733 46 N CB -1.113 37.403 38.487 0.048 0.000 1.097 46 N HN 0.676 nan 8.380 nan 0.000 0.558 47 R N 0.588 121.138 120.500 0.083 0.000 2.528 47 R HA 0.355 4.698 4.340 0.004 0.000 0.271 47 R C 0.325 176.700 176.300 0.125 0.000 1.056 47 R CA -0.152 56.004 56.100 0.093 0.000 1.117 47 R CB 0.851 31.202 30.300 0.086 0.000 1.085 47 R HN 0.144 nan 8.270 nan 0.000 0.530 48 Q N 1.152 121.027 119.800 0.124 0.000 2.327 48 Q HA 0.362 4.705 4.340 0.004 0.000 0.270 48 Q C -1.262 174.807 176.000 0.115 0.000 1.022 48 Q CA -0.618 55.266 55.803 0.134 0.000 0.773 48 Q CB 2.550 31.377 28.738 0.148 0.000 1.251 48 Q HN 0.245 nan 8.270 nan 0.000 0.457 49 V N 2.179 122.176 119.914 0.137 0.000 2.448 49 V HA 0.293 4.416 4.120 0.004 0.000 0.295 49 V C -0.110 176.047 176.094 0.106 0.000 1.025 49 V CA -0.821 61.572 62.300 0.154 0.000 0.859 49 V CB 1.659 33.627 31.823 0.241 0.000 0.988 49 V HN 0.908 nan 8.190 nan 0.000 0.431 50 c N 4.536 123.186 118.600 0.084 0.000 2.593 50 c HA 0.784 5.356 4.570 0.004 0.000 0.409 50 c C 0.782 174.974 174.090 0.170 0.000 1.304 50 c CA -0.135 56.227 56.329 0.054 0.000 2.007 50 c CB -0.191 42.347 42.510 0.046 0.000 2.614 50 c HN 1.041 nan 8.230 nan 0.000 0.585 51 A N 3.179 126.039 122.820 0.066 0.000 2.539 51 A HA 0.654 4.977 4.320 0.004 0.000 0.296 51 A C -0.721 176.641 177.584 -0.369 0.000 1.073 51 A CA -0.485 51.540 52.037 -0.020 0.000 0.700 51 A CB 0.858 19.805 19.000 -0.087 0.000 1.296 51 A HN 0.772 nan 8.150 nan 0.000 0.405 52 N N 1.249 119.520 118.700 -0.715 0.000 2.408 52 N HA 0.300 5.043 4.740 0.004 0.000 0.257 52 N C -2.059 173.064 175.510 -0.645 0.000 1.064 52 N CA -1.839 50.563 53.050 -1.080 0.000 0.952 52 N CB 1.389 39.237 38.487 -1.065 0.000 1.093 52 N HN 0.161 nan 8.380 nan 0.000 0.490 53 P HA -0.047 nan 4.420 nan 0.000 0.222 53 P C 0.774 177.922 177.300 -0.253 0.000 1.147 53 P CA 1.253 64.174 63.100 -0.298 0.000 0.790 53 P CB 0.282 31.922 31.700 -0.100 0.000 0.780 54 E N -0.134 119.903 120.200 -0.270 0.000 2.371 54 E HA -0.046 4.306 4.350 0.004 0.000 0.194 54 E C 0.954 177.428 176.600 -0.210 0.000 1.012 54 E CA 0.597 56.881 56.400 -0.193 0.000 0.860 54 E CB -0.717 28.892 29.700 -0.152 0.000 0.811 54 E HN 0.156 nan 8.360 nan 0.000 0.502 55 K N 0.599 120.808 120.400 -0.318 0.000 2.350 55 K HA 0.134 4.456 4.320 0.004 0.000 0.279 55 K C 0.965 177.372 176.600 -0.322 0.000 1.027 55 K CA 0.094 56.189 56.287 -0.321 0.000 0.969 55 K CB 1.627 33.820 32.500 -0.511 0.000 0.954 55 K HN 0.276 nan 8.250 nan 0.000 0.474 56 K N 3.707 124.017 120.400 -0.150 0.000 2.032 56 K HA -0.137 4.186 4.320 0.004 0.000 0.209 56 K C 1.820 178.373 176.600 -0.079 0.000 1.048 56 K CA 1.587 57.827 56.287 -0.078 0.000 0.927 56 K CB -0.104 32.403 32.500 0.011 0.000 0.712 56 K HN 0.774 nan 8.250 nan 0.000 0.441 57 W N 0.662 121.875 121.300 -0.145 0.000 2.374 57 W HA -0.120 4.540 4.660 0.001 0.000 0.288 57 W C 1.286 177.591 176.519 -0.358 0.000 1.218 57 W CA 0.478 57.669 57.345 -0.256 0.000 1.245 57 W CB -0.872 28.360 29.460 -0.380 0.000 1.126 57 W HN -0.116 nan 8.180 nan 0.000 0.545 58 V N 2.560 121.835 119.914 -1.066 0.000 2.307 58 V HA -0.297 3.826 4.120 0.004 0.000 0.245 58 V C 3.345 179.252 176.094 -0.310 0.000 1.045 58 V CA 3.612 65.372 62.300 -0.900 0.000 1.024 58 V CB -1.679 29.552 31.823 -0.987 0.000 0.651 58 V HN 0.306 nan 8.190 nan 0.000 0.449 59 R N 0.193 120.541 120.500 -0.254 0.000 2.092 59 R HA -0.189 4.154 4.340 0.004 0.000 0.231 59 R C 2.019 178.303 176.300 -0.028 0.000 1.119 59 R CA 1.840 57.869 56.100 -0.119 0.000 0.970 59 R CB -1.059 29.185 30.300 -0.093 0.000 0.864 59 R HN 0.738 nan 8.270 nan 0.000 0.440 60 E N -0.695 119.522 120.200 0.028 0.000 2.072 60 E HA -0.129 4.223 4.350 0.004 0.000 0.191 60 E C 1.928 178.652 176.600 0.208 0.000 0.985 60 E CA 1.149 57.621 56.400 0.120 0.000 0.801 60 E CB -0.186 29.617 29.700 0.172 0.000 0.750 60 E HN 0.656 nan 8.360 nan 0.000 0.452 61 Y N 0.964 121.261 120.300 -0.005 0.000 2.165 61 Y HA -0.181 4.373 4.550 0.006 0.000 0.286 61 Y C 2.145 178.014 175.900 -0.052 0.000 1.155 61 Y CA 0.582 58.665 58.100 -0.029 0.000 1.164 61 Y CB -0.459 37.943 38.460 -0.097 0.000 0.978 61 Y HN 0.050 nan 8.280 nan 0.000 0.513 62 I N -0.125 120.471 120.570 0.044 0.000 2.179 62 I HA -0.343 3.829 4.170 0.004 0.000 0.242 62 I C 1.908 177.966 176.117 -0.099 0.000 1.088 62 I CA 1.329 62.475 61.300 -0.257 0.000 1.357 62 I CB -0.396 37.357 38.000 -0.412 0.000 1.051 62 I HN 0.210 nan 8.210 nan 0.000 0.409 63 N N 0.283 118.972 118.700 -0.019 0.000 2.149 63 N HA -0.188 4.554 4.740 0.004 0.000 0.188 63 N C 1.971 177.498 175.510 0.029 0.000 1.019 63 N CA 1.614 54.674 53.050 0.018 0.000 0.857 63 N CB -0.449 38.053 38.487 0.025 0.000 0.997 63 N HN 0.258 nan 8.380 nan 0.000 0.426 64 S N 0.700 116.414 115.700 0.024 0.000 2.355 64 S HA 0.073 4.545 4.470 0.004 0.000 0.222 64 S C 2.003 176.619 174.600 0.027 0.000 1.031 64 S CA 0.413 58.619 58.200 0.009 0.000 0.993 64 S CB -0.210 62.967 63.200 -0.039 0.000 0.859 64 S HN 0.204 nan 8.310 nan 0.000 0.453 65 L N 1.320 122.572 121.223 0.049 0.000 2.127 65 L HA -0.038 4.304 4.340 0.004 0.000 0.211 65 L C 2.541 179.507 176.870 0.159 0.000 1.089 65 L CA 1.122 56.036 54.840 0.124 0.000 0.757 65 L CB -0.431 41.766 42.059 0.230 0.000 0.899 65 L HN 0.296 nan 8.230 nan 0.000 0.434 66 E N -0.548 119.741 120.200 0.148 0.000 2.418 66 E HA -0.102 4.250 4.350 0.004 0.000 0.197 66 E C 2.056 178.713 176.600 0.095 0.000 1.026 66 E CA 0.680 57.172 56.400 0.152 0.000 0.862 66 E CB 0.152 29.939 29.700 0.146 0.000 0.799 66 E HN 0.459 nan 8.360 nan 0.000 0.518 67 M N -0.087 119.556 119.600 0.070 0.000 2.412 67 M HA 0.048 4.530 4.480 0.004 0.000 0.263 67 M C 1.370 177.696 176.300 0.044 0.000 1.122 67 M CA 0.447 55.776 55.300 0.048 0.000 1.179 67 M CB -0.642 31.978 32.600 0.032 0.000 1.335 67 M HN -0.208 nan 8.290 nan 0.000 0.465 68 S N 0.000 115.727 115.700 0.045 0.000 2.498 68 S HA 0.000 4.472 4.470 0.004 0.000 0.327 68 S CA 0.000 58.223 58.200 0.039 0.000 1.107 68 S CB 0.000 63.223 63.200 0.038 0.000 0.593 68 S HN 0.000 nan 8.310 nan 0.000 0.517