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 1cd0_1_B DATA FIRST_RESID 1 DATA SEQUENCE NFMLNQPHSX VSESPGKTVT IScTRSNIDS NYVQWYQQRP GSAPITVIYE DATA SEQUENCE DNQRPSGVPD RFAGSRSSNS ASLTISGLKT EDEADYYcQS YDARNVVFGG DATA SEQUENCE GTRLTVL 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.574 175.510 0.107 0.000 1.280 1 N CA 0.000 53.044 53.050 -0.009 0.000 0.885 1 N CB 0.000 38.459 38.487 -0.046 0.000 1.341 2 F N -1.813 118.143 119.950 0.009 0.000 2.741 2 F HA 0.889 3.904 4.527 -2.520 0.000 0.313 2 F C -1.106 174.700 175.800 0.009 0.000 1.153 2 F CA -1.312 56.693 58.000 0.008 0.000 0.931 2 F CB 1.079 40.081 39.000 0.003 0.000 1.335 2 F HN 0.683 nan 8.300 nan 0.000 0.460 3 M N 2.287 122.096 119.600 0.347 0.000 2.598 3 M HA 0.600 3.571 4.480 -2.514 0.000 0.317 3 M C -1.460 175.021 176.300 0.302 0.000 1.179 3 M CA -0.726 54.704 55.300 0.216 0.000 0.936 3 M CB 2.487 35.162 32.600 0.126 0.000 1.713 3 M HN 0.572 nan 8.290 nan 0.000 0.460 4 L N 2.595 123.943 121.223 0.208 0.000 2.318 4 L HA 0.451 3.283 4.340 -2.514 0.000 0.277 4 L C -0.898 176.042 176.870 0.116 0.000 1.008 4 L CA -0.364 54.572 54.840 0.160 0.000 0.846 4 L CB 0.970 43.107 42.059 0.130 0.000 1.220 4 L HN 0.743 nan 8.230 nan 0.000 0.423 5 N N 4.073 122.834 118.700 0.101 0.000 2.419 5 N HA 0.429 3.661 4.740 -2.514 0.000 0.277 5 N C -1.048 174.521 175.510 0.098 0.000 1.006 5 N CA -0.665 52.442 53.050 0.095 0.000 0.923 5 N CB 1.330 39.867 38.487 0.082 0.000 1.140 5 N HN 0.549 nan 8.380 nan 0.000 0.488 6 Q N 0.871 120.736 119.800 0.109 0.000 2.421 6 Q HA 0.577 3.409 4.340 -2.514 0.000 0.280 6 Q C -3.069 172.997 176.000 0.109 0.000 1.085 6 Q CA -2.151 53.723 55.803 0.119 0.000 0.807 6 Q CB 1.176 30.003 28.738 0.147 0.000 1.405 6 Q HN 0.226 nan 8.270 nan 0.000 0.419 7 P HA -0.035 nan 4.420 nan 0.000 0.266 7 P C -0.221 177.140 177.300 0.101 0.000 1.195 7 P CA 0.135 63.291 63.100 0.093 0.000 0.768 7 P CB 0.453 32.193 31.700 0.065 0.000 0.838 8 H N 1.443 120.536 119.070 0.038 0.000 2.353 8 H HA -0.054 2.999 4.556 -2.506 0.000 0.300 8 H C 0.573 175.918 175.328 0.028 0.000 1.090 8 H CA 1.908 57.975 56.048 0.033 0.000 1.327 8 H CB 0.274 30.054 29.762 0.030 0.000 1.383 8 H HN 0.445 nan 8.280 nan 0.000 0.508 12 S N 3.676 119.368 115.700 -0.014 0.000 2.526 12 S HA 0.918 3.879 4.470 -2.514 0.000 0.293 12 S C -1.130 173.456 174.600 -0.024 0.000 1.092 12 S CA -0.540 57.653 58.200 -0.013 0.000 0.980 12 S CB 1.867 65.066 63.200 -0.003 0.000 1.048 12 S HN 0.938 nan 8.310 nan 0.000 0.483 13 E N 0.561 120.744 120.200 -0.028 0.000 2.412 13 E HA 0.556 3.398 4.350 -2.514 0.000 0.279 13 E C -1.243 175.338 176.600 -0.031 0.000 0.984 13 E CA -0.480 55.898 56.400 -0.037 0.000 0.788 13 E CB 1.632 31.296 29.700 -0.060 0.000 1.277 13 E HN 0.454 nan 8.360 nan 0.000 0.455 14 S N 2.687 118.368 115.700 -0.032 0.000 2.601 14 S HA 0.508 3.470 4.470 -2.514 0.000 0.271 14 S C -2.358 172.222 174.600 -0.032 0.000 1.305 14 S CA -0.974 57.210 58.200 -0.026 0.000 1.022 14 S CB 0.786 63.972 63.200 -0.024 0.000 0.940 14 S HN 0.395 nan 8.310 nan 0.000 0.525 15 P HA 0.232 nan 4.420 nan 0.000 0.269 15 P C 0.977 178.258 177.300 -0.032 0.000 1.209 15 P CA 0.734 63.819 63.100 -0.025 0.000 0.776 15 P CB 0.283 31.975 31.700 -0.013 0.000 0.876 16 G N 0.927 109.703 108.800 -0.040 0.000 2.253 16 G HA2 -0.257 2.194 3.960 -2.514 0.000 0.251 16 G HA3 -0.257 2.194 3.960 -2.514 0.000 0.251 16 G C 0.291 175.157 174.900 -0.056 0.000 0.998 16 G CA 0.137 45.211 45.100 -0.043 0.000 0.621 16 G HN 0.535 nan 8.290 nan 0.000 0.524 17 K N 0.224 120.587 120.400 -0.062 0.000 2.209 17 K HA 0.625 3.437 4.320 -2.514 0.000 0.238 17 K C -0.089 176.451 176.600 -0.099 0.000 1.028 17 K CA -0.112 56.133 56.287 -0.070 0.000 0.935 17 K CB 0.665 33.129 32.500 -0.060 0.000 1.162 17 K HN 0.101 nan 8.250 nan 0.000 0.485 18 T N 0.581 115.073 114.554 -0.104 0.000 2.855 18 T HA 0.410 3.252 4.350 -2.514 0.000 0.281 18 T C -1.164 173.452 174.700 -0.139 0.000 1.007 18 T CA -0.703 61.315 62.100 -0.136 0.000 1.009 18 T CB 1.609 70.402 68.868 -0.124 0.000 0.983 18 T HN 0.253 nan 8.240 nan 0.000 0.455 19 V N 2.189 121.993 119.914 -0.183 0.000 2.925 19 V HA 0.751 3.363 4.120 -2.514 0.000 0.311 19 V C -1.097 174.864 176.094 -0.222 0.000 1.104 19 V CA -0.330 61.863 62.300 -0.180 0.000 0.954 19 V CB 2.618 34.329 31.823 -0.187 0.000 1.022 19 V HN 0.968 nan 8.190 nan 0.000 0.427 20 T N 7.221 121.662 114.554 -0.188 0.000 2.841 20 T HA 0.609 3.451 4.350 -2.514 0.000 0.285 20 T C -0.623 173.967 174.700 -0.184 0.000 0.991 20 T CA -0.101 61.873 62.100 -0.210 0.000 0.966 20 T CB 1.011 69.787 68.868 -0.153 0.000 0.962 20 T HN 0.520 nan 8.240 nan 0.000 0.438 21 I N 2.636 123.054 120.570 -0.253 0.000 2.354 21 I HA 0.424 3.086 4.170 -2.514 0.000 0.292 21 I C 0.200 176.297 176.117 -0.034 0.000 0.989 21 I CA -0.507 60.709 61.300 -0.140 0.000 1.188 21 I CB 1.635 39.533 38.000 -0.169 0.000 1.342 21 I HN 0.499 nan 8.210 nan 0.000 0.457 22 S N 4.599 120.367 115.700 0.113 0.000 2.537 22 S HA 0.431 3.392 4.470 -2.514 0.000 0.301 22 S C -0.917 173.857 174.600 0.290 0.000 1.092 22 S CA -0.578 57.750 58.200 0.213 0.000 1.048 22 S CB 1.996 65.258 63.200 0.104 0.000 1.053 22 S HN 0.737 nan 8.310 nan 0.000 0.501 23 c N 3.490 122.280 118.600 0.316 0.000 2.316 23 c HA 0.668 3.730 4.570 -2.514 0.000 0.324 23 c C -0.009 174.140 174.090 0.099 0.000 1.226 23 c CA -0.271 56.160 56.329 0.169 0.000 1.450 23 c CB -0.721 41.806 42.510 0.028 0.000 2.123 23 c HN 0.852 nan 8.230 nan 0.000 0.454 24 T N 5.621 120.221 114.554 0.076 0.000 2.767 24 T HA 0.356 3.198 4.350 -2.514 0.000 0.288 24 T C -0.089 174.630 174.700 0.032 0.000 0.963 24 T CA -0.146 61.982 62.100 0.047 0.000 1.019 24 T CB 0.592 69.488 68.868 0.047 0.000 0.923 24 T HN 0.779 nan 8.240 nan 0.000 0.468 25 R N 2.545 123.034 120.500 -0.018 0.000 2.234 25 R HA 0.217 3.049 4.340 -2.514 0.000 0.324 25 R C 1.327 177.607 176.300 -0.032 0.000 1.054 25 R CA -0.294 55.767 56.100 -0.066 0.000 0.912 25 R CB 0.356 30.494 30.300 -0.269 0.000 1.030 25 R HN 0.719 nan 8.270 nan 0.000 0.455 26 S N 2.469 118.199 115.700 0.051 0.000 2.723 26 S HA -0.068 2.894 4.470 -2.514 0.000 0.231 26 S C -0.005 174.617 174.600 0.037 0.000 0.967 26 S CA -0.030 58.206 58.200 0.061 0.000 0.958 26 S CB -0.659 62.605 63.200 0.106 0.000 0.778 26 S HN 0.695 nan 8.310 nan 0.000 0.537 27 N N 0.802 119.423 118.700 -0.132 0.000 2.488 27 N HA 0.297 3.528 4.740 -2.514 0.000 0.274 27 N C 0.748 176.161 175.510 -0.161 0.000 1.111 27 N CA -0.420 52.559 53.050 -0.120 0.000 0.974 27 N CB 0.859 39.302 38.487 -0.074 0.000 1.089 27 N HN 0.080 nan 8.380 nan 0.000 0.465 28 I N 2.472 122.957 120.570 -0.142 0.000 2.264 28 I HA -0.267 2.394 4.170 -2.514 0.000 0.248 28 I C 1.704 177.772 176.117 -0.082 0.000 1.111 28 I CA 1.631 62.850 61.300 -0.135 0.000 1.382 28 I CB -0.187 37.767 38.000 -0.076 0.000 1.060 28 I HN 0.646 nan 8.210 nan 0.000 0.418 29 D N -1.066 119.300 120.400 -0.057 0.000 2.363 29 D HA -0.052 3.080 4.640 -2.514 0.000 0.226 29 D C 1.702 177.967 176.300 -0.058 0.000 1.020 29 D CA 0.556 54.536 54.000 -0.033 0.000 0.892 29 D CB -0.313 40.476 40.800 -0.018 0.000 0.900 29 D HN 0.309 nan 8.370 nan 0.000 0.531 30 S N -0.154 115.497 115.700 -0.081 0.000 2.423 30 S HA -0.043 2.919 4.470 -2.514 0.000 0.231 30 S C 0.267 174.807 174.600 -0.100 0.000 1.014 30 S CA 0.548 58.697 58.200 -0.085 0.000 0.965 30 S CB -0.141 63.009 63.200 -0.084 0.000 0.785 30 S HN 0.417 nan 8.310 nan 0.000 0.495 31 N N -1.197 117.456 118.700 -0.078 0.000 2.591 31 N HA 0.381 3.613 4.740 -2.514 0.000 0.263 31 N C -1.673 173.861 175.510 0.040 0.000 1.308 31 N CA -0.730 52.277 53.050 -0.072 0.000 0.837 31 N CB 0.541 39.092 38.487 0.106 0.000 1.548 31 N HN -0.091 nan 8.380 nan 0.000 0.493 32 Y N 0.058 120.453 120.300 0.159 0.000 2.683 32 Y HA 0.193 3.233 4.550 -2.517 0.000 0.340 32 Y C 0.432 176.418 175.900 0.145 0.000 1.245 32 Y CA -0.363 57.835 58.100 0.163 0.000 1.485 32 Y CB 0.278 38.865 38.460 0.211 0.000 1.328 32 Y HN 0.107 nan 8.280 nan 0.000 0.603 33 V N 4.112 124.165 119.914 0.233 0.000 2.448 33 V HA 0.374 2.986 4.120 -2.514 0.000 0.295 33 V C -0.436 175.621 176.094 -0.061 0.000 1.025 33 V CA -0.915 61.391 62.300 0.010 0.000 0.859 33 V CB 1.516 33.327 31.823 -0.020 0.000 0.988 33 V HN 0.611 nan 8.190 nan 0.000 0.431 34 Q N 2.496 122.129 119.800 -0.278 0.000 2.297 34 Q HA 0.603 3.435 4.340 -2.514 0.000 0.268 34 Q C -1.475 174.096 176.000 -0.716 0.000 1.045 34 Q CA -0.240 55.341 55.803 -0.370 0.000 0.861 34 Q CB 2.245 30.700 28.738 -0.471 0.000 1.344 34 Q HN 0.690 nan 8.270 nan 0.000 0.452 35 W N 1.495 122.548 121.300 -0.412 0.000 2.683 35 W HA 0.511 3.652 4.660 -2.531 0.000 0.329 35 W C -1.180 175.199 176.519 -0.233 0.000 1.037 35 W CA -0.402 56.803 57.345 -0.234 0.000 1.232 35 W CB 1.093 30.558 29.460 0.009 0.000 1.390 35 W HN 0.473 nan 8.180 nan 0.000 0.465 36 Y N 1.705 122.257 120.300 0.419 0.000 2.393 36 Y HA 0.383 3.404 4.550 -2.548 0.000 0.341 36 Y C 0.069 176.118 175.900 0.249 0.000 0.988 36 Y CA -1.720 56.561 58.100 0.303 0.000 1.078 36 Y CB 1.794 40.413 38.460 0.266 0.000 1.203 36 Y HN 0.308 nan 8.280 nan 0.000 0.453 37 Q N 3.173 123.115 119.800 0.237 0.000 2.307 37 Q HA 0.394 3.225 4.340 -2.514 0.000 0.262 37 Q C -1.412 174.558 176.000 -0.050 0.000 0.961 37 Q CA -0.758 54.959 55.803 -0.145 0.000 0.882 37 Q CB 1.523 30.178 28.738 -0.138 0.000 1.264 37 Q HN 0.836 nan 8.270 nan 0.000 0.446 38 Q N 4.255 123.998 119.800 -0.094 0.000 2.274 38 Q HA 0.367 3.199 4.340 -2.514 0.000 0.268 38 Q C -1.390 174.592 176.000 -0.031 0.000 1.015 38 Q CA -0.610 55.194 55.803 0.002 0.000 0.775 38 Q CB 1.436 30.249 28.738 0.126 0.000 1.256 38 Q HN 0.622 nan 8.270 nan 0.000 0.442 39 R N 4.514 125.001 120.500 -0.022 0.000 2.221 39 R HA 0.358 3.190 4.340 -2.514 0.000 0.327 39 R C -2.407 173.895 176.300 0.003 0.000 1.033 39 R CA -1.793 54.300 56.100 -0.011 0.000 0.887 39 R CB 0.742 31.040 30.300 -0.003 0.000 1.057 39 R HN 0.457 nan 8.270 nan 0.000 0.455 40 P HA -0.145 nan 4.420 nan 0.000 0.261 40 P C 0.718 178.021 177.300 0.005 0.000 1.165 40 P CA 1.345 64.454 63.100 0.015 0.000 0.759 40 P CB 0.483 32.194 31.700 0.019 0.000 0.772 41 G N 1.171 109.970 108.800 -0.001 0.000 2.194 41 G HA2 -0.184 2.268 3.960 -2.514 0.000 0.236 41 G HA3 -0.184 2.268 3.960 -2.514 0.000 0.236 41 G C 0.238 175.131 174.900 -0.012 0.000 0.987 41 G CA 0.067 45.163 45.100 -0.006 0.000 0.635 41 G HN 0.628 nan 8.290 nan 0.000 0.520 42 S N -0.389 115.303 115.700 -0.014 0.000 2.599 42 S HA 0.847 3.809 4.470 -2.514 0.000 0.287 42 S C 0.372 174.954 174.600 -0.029 0.000 1.105 42 S CA 0.038 58.227 58.200 -0.019 0.000 0.899 42 S CB 1.962 65.155 63.200 -0.013 0.000 1.100 42 S HN 1.636 nan 8.310 nan 0.000 0.482 43 A N 2.047 124.844 122.820 -0.037 0.000 2.425 43 A HA 0.551 3.363 4.320 -2.514 0.000 0.242 43 A C -2.507 175.049 177.584 -0.047 0.000 1.077 43 A CA -0.819 51.184 52.037 -0.055 0.000 0.781 43 A CB -0.902 18.063 19.000 -0.058 0.000 1.020 43 A HN 0.503 nan 8.150 nan 0.000 0.494 44 P HA 0.378 nan 4.420 nan 0.000 0.272 44 P C -0.835 176.457 177.300 -0.013 0.000 1.230 44 P CA 0.114 63.194 63.100 -0.034 0.000 0.788 44 P CB 0.454 32.089 31.700 -0.109 0.000 0.949 45 I N 0.519 121.125 120.570 0.059 0.000 2.498 45 I HA 0.193 2.854 4.170 -2.514 0.000 0.290 45 I C -0.047 176.191 176.117 0.203 0.000 1.032 45 I CA -0.599 60.746 61.300 0.076 0.000 1.073 45 I CB 2.073 40.088 38.000 0.025 0.000 1.251 45 I HN 0.151 nan 8.210 nan 0.000 0.426 46 T N 5.446 120.144 114.554 0.241 0.000 2.814 46 T HA 0.129 2.971 4.350 -2.514 0.000 0.297 46 T C 1.097 175.911 174.700 0.190 0.000 0.956 46 T CA -0.378 61.937 62.100 0.358 0.000 1.123 46 T CB 1.040 70.116 68.868 0.346 0.000 0.902 46 T HN 0.561 nan 8.240 nan 0.000 0.528 47 V N 1.012 121.031 119.914 0.175 0.000 3.570 47 V HA 0.489 3.101 4.120 -2.514 0.000 0.257 47 V C 0.286 176.442 176.094 0.104 0.000 1.272 47 V CA 0.198 62.516 62.300 0.030 0.000 1.079 47 V CB 0.092 31.859 31.823 -0.093 0.000 0.829 47 V HN 0.621 nan 8.190 nan 0.000 0.454 48 I N 1.603 122.286 120.570 0.189 0.000 2.722 48 I HA 0.545 3.207 4.170 -2.514 0.000 0.292 48 I C -1.230 174.991 176.117 0.173 0.000 1.267 48 I CA -0.669 60.719 61.300 0.147 0.000 1.036 48 I CB 2.164 40.296 38.000 0.219 0.000 1.281 48 I HN 0.467 nan 8.210 nan 0.000 0.423 49 Y N 1.820 122.150 120.300 0.050 0.000 2.581 49 Y HA 0.602 3.641 4.550 -2.518 0.000 0.345 49 Y C 0.174 176.040 175.900 -0.058 0.000 1.036 49 Y CA -1.319 56.781 58.100 0.000 0.000 1.042 49 Y CB 1.142 39.606 38.460 0.007 0.000 1.289 49 Y HN 0.690 nan 8.280 nan 0.000 0.471 50 E N 2.741 122.939 120.200 -0.002 0.000 2.297 50 E HA -0.308 2.533 4.350 -2.514 0.000 0.228 50 E C -0.429 176.111 176.600 -0.100 0.000 1.213 50 E CA 1.026 57.245 56.400 -0.302 0.000 0.712 50 E CB -1.160 28.212 29.700 -0.547 0.000 1.202 50 E HN 0.878 nan 8.360 nan 0.000 0.376 51 D N -1.785 118.646 120.400 0.053 0.000 3.322 51 D HA -0.280 2.851 4.640 -2.514 0.000 0.190 51 D C 0.660 176.998 176.300 0.062 0.000 1.485 51 D CA 2.269 56.331 54.000 0.103 0.000 2.184 51 D CB -1.281 39.591 40.800 0.119 0.000 1.315 51 D HN 0.776 nan 8.370 nan 0.000 0.435 52 N N -0.552 118.116 118.700 -0.054 0.000 2.261 52 N HA 0.026 3.257 4.740 -2.514 0.000 0.241 52 N C -0.772 174.632 175.510 -0.176 0.000 1.374 52 N CA -0.389 52.616 53.050 -0.075 0.000 0.802 52 N CB 0.710 39.172 38.487 -0.042 0.000 1.339 52 N HN -0.052 nan 8.380 nan 0.000 0.498 53 Q N 1.669 121.243 119.800 -0.377 0.000 2.278 53 Q HA 0.326 3.158 4.340 -2.514 0.000 0.257 53 Q C -0.464 175.234 176.000 -0.503 0.000 0.928 53 Q CA -0.074 55.388 55.803 -0.568 0.000 0.932 53 Q CB 2.008 30.077 28.738 -1.115 0.000 1.221 53 Q HN 0.298 nan 8.270 nan 0.000 0.434 54 R N 3.451 123.834 120.500 -0.195 0.000 2.265 54 R HA 0.389 3.221 4.340 -2.514 0.000 0.319 54 R C -1.904 174.455 176.300 0.098 0.000 1.006 54 R CA -1.552 54.531 56.100 -0.028 0.000 0.880 54 R CB 0.591 30.899 30.300 0.014 0.000 1.077 54 R HN 0.423 nan 8.270 nan 0.000 0.454 55 P HA -0.043 nan 4.420 nan 0.000 0.273 55 P C -0.184 177.188 177.300 0.121 0.000 1.250 55 P CA -0.337 62.921 63.100 0.264 0.000 0.793 55 P CB 0.686 32.521 31.700 0.225 0.000 1.011 56 S N -0.762 114.993 115.700 0.092 0.000 2.549 56 S HA 0.332 3.294 4.470 -2.514 0.000 0.286 56 S C 1.409 176.032 174.600 0.038 0.000 1.314 56 S CA 0.987 59.219 58.200 0.055 0.000 1.062 56 S CB -1.284 61.941 63.200 0.041 0.000 0.865 56 S HN 0.918 nan 8.310 nan 0.000 0.498 57 G N 2.578 111.396 108.800 0.030 0.000 2.176 57 G HA2 -0.216 2.236 3.960 -2.514 0.000 0.253 57 G HA3 -0.216 2.236 3.960 -2.514 0.000 0.253 57 G C 0.038 174.943 174.900 0.007 0.000 0.979 57 G CA 0.122 45.233 45.100 0.019 0.000 0.641 57 G HN 1.022 nan 8.290 nan 0.000 0.530 58 V N 2.338 122.254 119.914 0.003 0.000 2.407 58 V HA 0.461 3.072 4.120 -2.514 0.000 0.278 58 V C -1.317 174.794 176.094 0.029 0.000 1.037 58 V CA -1.477 60.797 62.300 -0.043 0.000 0.900 58 V CB 1.447 33.222 31.823 -0.081 0.000 0.983 58 V HN 0.135 nan 8.190 nan 0.000 0.459 59 P HA 0.048 nan 4.420 nan 0.000 0.266 59 P C 0.111 177.544 177.300 0.222 0.000 1.193 59 P CA -0.111 63.097 63.100 0.179 0.000 0.770 59 P CB 0.401 32.268 31.700 0.278 0.000 0.836 60 D N 0.897 121.378 120.400 0.134 0.000 2.378 60 D HA -0.101 3.031 4.640 -2.514 0.000 0.227 60 D C 1.032 177.381 176.300 0.082 0.000 1.012 60 D CA 0.616 54.674 54.000 0.097 0.000 0.905 60 D CB -0.415 40.412 40.800 0.046 0.000 0.895 60 D HN 0.264 nan 8.370 nan 0.000 0.532 61 R N -0.690 119.876 120.500 0.110 0.000 2.280 61 R HA 0.104 2.935 4.340 -2.514 0.000 0.207 61 R C -0.250 175.914 176.300 -0.227 0.000 1.043 61 R CA 0.266 56.322 56.100 -0.073 0.000 1.006 61 R CB -0.089 30.127 30.300 -0.141 0.000 0.885 61 R HN 0.196 nan 8.270 nan 0.000 0.467 62 F N 0.383 120.300 119.950 -0.055 0.000 2.436 62 F HA 0.527 3.540 4.527 -2.523 0.000 0.340 62 F C 0.194 175.933 175.800 -0.101 0.000 1.113 62 F CA -1.050 56.898 58.000 -0.086 0.000 1.022 62 F CB 1.701 40.678 39.000 -0.038 0.000 1.128 62 F HN -0.158 nan 8.300 nan 0.000 0.466 63 A N 1.786 124.595 122.820 -0.019 0.000 2.488 63 A HA 0.784 3.595 4.320 -2.514 0.000 0.298 63 A C -0.573 176.929 177.584 -0.136 0.000 1.044 63 A CA -0.538 51.464 52.037 -0.059 0.000 0.693 63 A CB 1.145 20.100 19.000 -0.074 0.000 1.272 63 A HN 0.925 nan 8.150 nan 0.000 0.402 64 G N 0.521 109.263 108.800 -0.097 0.000 2.400 64 G HA2 0.706 3.158 3.960 -2.514 0.000 0.333 64 G HA3 0.706 3.158 3.960 -2.514 0.000 0.333 64 G C -0.073 174.808 174.900 -0.032 0.000 1.143 64 G CA 0.249 45.292 45.100 -0.096 0.000 0.914 64 G HN 1.798 nan 8.290 nan 0.000 0.480 65 S N 0.484 116.186 115.700 0.005 0.000 2.790 65 S HA 0.635 3.597 4.470 -2.514 0.000 0.292 65 S C 0.263 174.907 174.600 0.073 0.000 1.197 65 S CA -0.951 57.263 58.200 0.022 0.000 0.851 65 S CB 2.121 65.311 63.200 -0.017 0.000 1.217 65 S HN 0.555 nan 8.310 nan 0.000 0.526 66 R N -0.240 120.263 120.500 0.004 0.000 2.646 66 R HA 0.200 3.032 4.340 -2.514 0.000 0.226 66 R C 2.114 178.410 176.300 -0.006 0.000 0.928 66 R CA 0.783 56.880 56.100 -0.004 0.000 1.010 66 R CB -0.104 30.193 30.300 -0.006 0.000 1.516 66 R HN 0.735 nan 8.270 nan 0.000 0.621 67 S N 0.904 116.602 115.700 -0.002 0.000 2.382 67 S HA -0.129 2.833 4.470 -2.514 0.000 0.228 67 S C 1.801 176.400 174.600 -0.002 0.000 1.027 67 S CA 1.537 59.735 58.200 -0.002 0.000 0.991 67 S CB -0.119 63.080 63.200 -0.001 0.000 0.823 67 S HN 0.258 nan 8.310 nan 0.000 0.469 68 S N 0.400 116.101 115.700 0.002 0.000 2.539 68 S HA 0.268 3.230 4.470 -2.514 0.000 0.221 68 S C 0.493 175.094 174.600 0.002 0.000 0.987 68 S CA 0.111 58.314 58.200 0.005 0.000 0.929 68 S CB -0.719 62.488 63.200 0.011 0.000 0.832 68 S HN 0.499 nan 8.310 nan 0.000 0.492 69 N N 1.631 120.327 118.700 -0.006 0.000 2.725 69 N HA -0.181 3.051 4.740 -2.514 0.000 0.251 69 N C -0.430 175.072 175.510 -0.013 0.000 1.031 69 N CA 0.884 53.921 53.050 -0.022 0.000 0.720 69 N CB -1.443 37.022 38.487 -0.037 0.000 0.930 69 N HN 0.851 nan 8.380 nan 0.000 0.543 70 S N -1.821 113.887 115.700 0.014 0.000 2.667 70 S HA 0.925 3.887 4.470 -2.514 0.000 0.292 70 S C -0.529 174.120 174.600 0.081 0.000 1.126 70 S CA -0.376 57.851 58.200 0.045 0.000 0.881 70 S CB 2.333 65.570 63.200 0.062 0.000 1.132 70 S HN 0.635 nan 8.310 nan 0.000 0.492 71 A N 0.733 123.644 122.820 0.153 0.000 2.374 71 A HA 0.890 3.702 4.320 -2.514 0.000 0.317 71 A C -0.443 177.384 177.584 0.406 0.000 1.094 71 A CA -0.746 51.449 52.037 0.263 0.000 0.765 71 A CB 1.626 20.800 19.000 0.290 0.000 1.268 71 A HN 0.864 nan 8.150 nan 0.000 0.438 72 S N 0.076 115.941 115.700 0.276 0.000 2.548 72 S HA 0.637 3.599 4.470 -2.514 0.000 0.286 72 S C -1.325 173.012 174.600 -0.438 0.000 1.098 72 S CA -0.429 57.778 58.200 0.011 0.000 0.930 72 S CB 1.539 64.708 63.200 -0.052 0.000 1.070 72 S HN 0.877 nan 8.310 nan 0.000 0.480 73 L N 2.761 123.403 121.223 -0.969 0.000 2.305 73 L HA 0.648 3.480 4.340 -2.514 0.000 0.284 73 L C -0.703 175.792 176.870 -0.625 0.000 1.013 73 L CA 0.300 54.458 54.840 -1.137 0.000 0.819 73 L CB 1.295 42.272 42.059 -1.803 0.000 1.227 73 L HN 0.634 nan 8.230 nan 0.000 0.417 74 T N 6.634 120.926 114.554 -0.436 0.000 2.779 74 T HA 0.612 3.454 4.350 -2.514 0.000 0.280 74 T C -0.222 174.248 174.700 -0.383 0.000 0.987 74 T CA -0.083 61.811 62.100 -0.343 0.000 0.966 74 T CB 0.770 69.495 68.868 -0.238 0.000 0.933 74 T HN 0.419 nan 8.240 nan 0.000 0.442 75 I N 3.477 123.784 120.570 -0.438 0.000 2.382 75 I HA 0.334 2.996 4.170 -2.514 0.000 0.285 75 I C 0.604 176.482 176.117 -0.399 0.000 1.007 75 I CA -0.698 60.250 61.300 -0.588 0.000 1.142 75 I CB 1.472 39.029 38.000 -0.740 0.000 1.289 75 I HN 0.623 nan 8.210 nan 0.000 0.453 76 S N 3.578 119.075 115.700 -0.337 0.000 2.687 76 S HA 0.660 3.622 4.470 -2.514 0.000 0.283 76 S C 0.916 175.402 174.600 -0.190 0.000 1.170 76 S CA -0.038 58.032 58.200 -0.217 0.000 1.008 76 S CB 1.634 64.740 63.200 -0.157 0.000 1.026 76 S HN 1.118 nan 8.310 nan 0.000 0.541 77 G N 0.954 109.677 108.800 -0.130 0.000 2.366 77 G HA2 -0.221 2.230 3.960 -2.514 0.000 0.299 77 G HA3 -0.221 2.230 3.960 -2.514 0.000 0.299 77 G C -0.023 174.818 174.900 -0.100 0.000 1.020 77 G CA 0.153 45.196 45.100 -0.095 0.000 1.026 77 G HN 0.882 nan 8.290 nan 0.000 0.512 78 L N -0.690 120.463 121.223 -0.118 0.000 2.678 78 L HA 0.021 2.853 4.340 -2.514 0.000 0.285 78 L C 1.148 177.989 176.870 -0.047 0.000 1.233 78 L CA 0.972 55.750 54.840 -0.103 0.000 0.920 78 L CB 0.191 42.193 42.059 -0.096 0.000 1.176 78 L HN 0.312 nan 8.230 nan 0.000 0.495 79 K N 0.922 121.312 120.400 -0.018 0.000 2.208 79 K HA 0.266 3.078 4.320 -2.514 0.000 0.247 79 K C 1.130 177.751 176.600 0.035 0.000 0.953 79 K CA -0.284 56.013 56.287 0.016 0.000 0.837 79 K CB 1.797 34.322 32.500 0.041 0.000 1.131 79 K HN 0.661 nan 8.250 nan 0.000 0.431 80 T N -1.805 112.769 114.554 0.033 0.000 2.759 80 T HA -0.231 2.611 4.350 -2.514 0.000 0.269 80 T C 1.484 176.220 174.700 0.061 0.000 1.042 80 T CA 1.726 63.849 62.100 0.039 0.000 1.140 80 T CB -0.335 68.551 68.868 0.030 0.000 0.864 80 T HN 0.814 nan 8.240 nan 0.000 0.455 81 E N 1.433 121.675 120.200 0.070 0.000 2.333 81 E HA -0.193 2.649 4.350 -2.514 0.000 0.198 81 E C 1.174 177.855 176.600 0.136 0.000 1.007 81 E CA 1.286 57.739 56.400 0.088 0.000 0.845 81 E CB -0.424 29.327 29.700 0.086 0.000 0.766 81 E HN 0.480 nan 8.360 nan 0.000 0.507 82 D N 1.467 121.964 120.400 0.162 0.000 2.317 82 D HA -0.076 3.055 4.640 -2.514 0.000 0.211 82 D C 0.337 176.799 176.300 0.271 0.000 0.966 82 D CA 0.430 54.589 54.000 0.266 0.000 0.876 82 D CB -0.120 40.795 40.800 0.191 0.000 0.927 82 D HN 0.405 nan 8.370 nan 0.000 0.519 83 E N 0.626 120.923 120.200 0.162 0.000 2.480 83 E HA 0.253 3.095 4.350 -2.514 0.000 0.258 83 E C -0.532 176.143 176.600 0.125 0.000 0.984 83 E CA -0.203 56.282 56.400 0.141 0.000 0.930 83 E CB 0.356 30.103 29.700 0.079 0.000 0.936 83 E HN 0.116 nan 8.360 nan 0.000 0.466 84 A N 4.480 127.379 122.820 0.131 0.000 2.415 84 A HA 0.259 3.071 4.320 -2.514 0.000 0.294 84 A C -1.803 175.741 177.584 -0.067 0.000 1.019 84 A CA -0.909 51.114 52.037 -0.022 0.000 0.603 84 A CB 0.820 19.726 19.000 -0.157 0.000 1.382 84 A HN 0.620 nan 8.150 nan 0.000 0.483 85 D N 0.459 120.750 120.400 -0.182 0.000 2.193 85 D HA 0.582 3.714 4.640 -2.514 0.000 0.244 85 D C -1.458 174.621 176.300 -0.368 0.000 1.064 85 D CA 0.664 54.545 54.000 -0.199 0.000 0.845 85 D CB 0.897 41.591 40.800 -0.177 0.000 1.148 85 D HN 0.349 nan 8.370 nan 0.000 0.464 86 Y N 1.259 121.478 120.300 -0.136 0.000 2.335 86 Y HA 0.345 3.380 4.550 -2.525 0.000 0.338 86 Y C -0.457 175.410 175.900 -0.055 0.000 0.977 86 Y CA -0.796 57.344 58.100 0.067 0.000 1.114 86 Y CB 1.063 39.656 38.460 0.223 0.000 1.182 86 Y HN 0.227 nan 8.280 nan 0.000 0.463 87 Y N 2.010 122.544 120.300 0.390 0.000 2.350 87 Y HA 0.505 5.108 4.550 0.089 0.000 0.338 87 Y C 0.219 176.120 175.900 0.000 0.000 0.961 87 Y CA -1.446 56.809 58.100 0.259 0.000 1.100 87 Y CB 1.162 39.831 38.460 0.348 0.000 1.179 87 Y HN 0.740 nan 8.280 nan 0.000 0.454 88 c N 2.386 120.843 118.600 -0.238 0.000 2.382 88 c HA 0.816 3.878 4.570 -2.514 0.000 0.363 88 c C -0.439 173.391 174.090 -0.433 0.000 1.213 88 c CA -0.486 55.301 56.329 -0.904 0.000 2.363 88 c CB 1.312 43.060 42.510 -1.270 0.000 2.397 88 c HN 0.865 nan 8.230 nan 0.000 0.573 89 Q N 1.435 120.900 119.800 -0.559 0.000 2.353 89 Q HA 0.605 3.437 4.340 -2.514 0.000 0.275 89 Q C -1.375 174.363 176.000 -0.436 0.000 1.029 89 Q CA 0.190 55.685 55.803 -0.513 0.000 0.848 89 Q CB 2.355 30.693 28.738 -0.667 0.000 1.390 89 Q HN 1.063 nan 8.270 nan 0.000 0.401 90 S N 1.743 117.224 115.700 -0.366 0.000 2.705 90 S HA 0.782 3.744 4.470 -2.514 0.000 0.280 90 S C -1.777 172.643 174.600 -0.300 0.000 1.174 90 S CA -0.304 57.762 58.200 -0.223 0.000 0.823 90 S CB 0.860 64.096 63.200 0.061 0.000 1.162 90 S HN 0.444 nan 8.310 nan 0.000 0.487 91 Y N 1.332 121.709 120.300 0.129 0.000 2.387 91 Y HA 0.468 3.518 4.550 -2.500 0.000 0.336 91 Y C 0.900 176.938 175.900 0.231 0.000 1.067 91 Y CA -0.640 57.523 58.100 0.104 0.000 1.114 91 Y CB 1.159 39.652 38.460 0.055 0.000 1.208 91 Y HN 0.765 nan 8.280 nan 0.000 0.458 92 D N 0.952 121.511 120.400 0.265 0.000 2.855 92 D HA 0.384 3.516 4.640 -2.514 0.000 0.257 92 D C 1.030 177.436 176.300 0.177 0.000 1.542 92 D CA 1.247 55.414 54.000 0.279 0.000 1.164 92 D CB 0.434 41.198 40.800 -0.060 0.000 1.004 92 D HN 0.543 nan 8.370 nan 0.000 0.293 93 A N -0.932 121.943 122.820 0.092 0.000 1.728 93 A HA 0.365 3.176 4.320 -2.514 0.000 0.202 93 A C 0.750 178.362 177.584 0.047 0.000 1.758 93 A CA -0.174 51.903 52.037 0.066 0.000 1.146 93 A CB 0.500 19.532 19.000 0.052 0.000 1.056 93 A HN 0.164 nan 8.150 nan 0.000 0.539 94 R N 0.375 120.891 120.500 0.027 0.000 2.989 94 R HA 0.447 3.279 4.340 -2.514 0.000 0.340 94 R C -0.988 175.318 176.300 0.009 0.000 1.205 94 R CA -0.093 56.020 56.100 0.020 0.000 1.235 94 R CB 0.163 30.470 30.300 0.011 0.000 1.394 94 R HN 0.533 nan 8.270 nan 0.000 0.598 95 N N -1.001 117.708 118.700 0.015 0.000 4.046 95 N HA 0.060 3.291 4.740 -2.514 0.000 0.217 95 N C -2.020 173.472 175.510 -0.030 0.000 1.317 95 N CA -0.442 52.601 53.050 -0.012 0.000 0.871 95 N CB 1.467 39.919 38.487 -0.058 0.000 1.461 95 N HN -0.124 nan 8.380 nan 0.000 0.489 96 V N 1.383 121.261 119.914 -0.060 0.000 2.378 96 V HA 0.576 3.188 4.120 -2.514 0.000 0.288 96 V C -0.396 175.572 176.094 -0.210 0.000 1.016 96 V CA -0.802 61.379 62.300 -0.197 0.000 0.840 96 V CB 1.236 32.949 31.823 -0.184 0.000 0.994 96 V HN 0.507 nan 8.190 nan 0.000 0.431 97 V N 6.570 126.286 119.914 -0.329 0.000 2.483 97 V HA 0.663 3.274 4.120 -2.514 0.000 0.295 97 V C -0.927 175.017 176.094 -0.251 0.000 1.035 97 V CA -0.234 61.926 62.300 -0.232 0.000 0.896 97 V CB 1.421 32.990 31.823 -0.424 0.000 0.986 97 V HN 0.621 nan 8.190 nan 0.000 0.447 98 F N 4.115 124.020 119.950 -0.074 0.000 2.470 98 F HA 0.772 3.776 4.527 -2.538 0.000 0.329 98 F C 1.067 176.893 175.800 0.042 0.000 1.072 98 F CA -0.087 57.907 58.000 -0.009 0.000 0.989 98 F CB 1.585 40.575 39.000 -0.016 0.000 1.193 98 F HN 0.672 nan 8.300 nan 0.000 0.481 99 G N 0.103 109.059 108.800 0.260 0.000 2.599 99 G HA2 0.379 2.831 3.960 -2.514 0.000 0.264 99 G HA3 0.379 2.831 3.960 -2.514 0.000 0.264 99 G C 0.988 176.074 174.900 0.310 0.000 1.200 99 G CA -0.272 44.951 45.100 0.205 0.000 0.896 99 G HN 0.930 nan 8.290 nan 0.000 0.536 100 G N -1.201 107.735 108.800 0.227 0.000 2.559 100 G HA2 0.439 2.891 3.960 -2.514 0.000 0.216 100 G HA3 0.439 2.891 3.960 -2.514 0.000 0.216 100 G C 1.033 176.079 174.900 0.245 0.000 1.126 100 G CA 0.989 46.232 45.100 0.238 0.000 0.778 100 G HN 2.010 nan 8.290 nan 0.000 0.543 101 G N -1.773 107.100 108.800 0.122 0.000 2.777 101 G HA2 0.101 2.553 3.960 -2.514 0.000 0.686 101 G HA3 0.101 2.553 3.960 -2.514 0.000 0.686 101 G C -0.508 174.274 174.900 -0.195 0.000 1.177 101 G CA -0.330 44.554 45.100 -0.360 0.000 0.775 101 G HN 0.595 nan 8.290 nan 0.000 0.613 102 T N 3.239 117.692 114.554 -0.169 0.000 2.786 102 T HA 0.534 3.376 4.350 -2.514 0.000 0.283 102 T C 0.561 175.216 174.700 -0.074 0.000 0.992 102 T CA -0.734 61.323 62.100 -0.071 0.000 0.954 102 T CB 0.942 69.843 68.868 0.055 0.000 0.934 102 T HN 0.633 nan 8.240 nan 0.000 0.440 103 R N 2.564 122.964 120.500 -0.167 0.000 2.296 103 R HA 0.290 3.122 4.340 -2.514 0.000 0.323 103 R C -0.584 175.712 176.300 -0.007 0.000 1.067 103 R CA -0.786 55.252 56.100 -0.104 0.000 0.946 103 R CB 0.484 30.672 30.300 -0.185 0.000 0.991 103 R HN 0.317 nan 8.270 nan 0.000 0.448 104 L N 2.944 124.226 121.223 0.100 0.000 2.257 104 L HA 0.262 3.094 4.340 -2.514 0.000 0.290 104 L C -0.513 176.400 176.870 0.072 0.000 1.044 104 L CA 0.269 55.166 54.840 0.095 0.000 0.810 104 L CB 1.764 43.927 42.059 0.174 0.000 1.193 104 L HN 0.446 nan 8.230 nan 0.000 0.425 105 T N 4.821 119.393 114.554 0.031 0.000 2.771 105 T HA 0.448 3.289 4.350 -2.514 0.000 0.281 105 T C -0.444 174.267 174.700 0.017 0.000 0.982 105 T CA -0.336 61.780 62.100 0.026 0.000 0.978 105 T CB 1.214 70.091 68.868 0.015 0.000 0.930 105 T HN 0.332 nan 8.240 nan 0.000 0.447 106 V N 4.926 124.854 119.914 0.022 0.000 2.320 106 V HA 0.432 3.043 4.120 -2.514 0.000 0.265 106 V C 1.229 177.327 176.094 0.008 0.000 1.048 106 V CA -0.618 61.688 62.300 0.010 0.000 0.865 106 V CB -0.236 31.598 31.823 0.018 0.000 1.043 106 V HN 0.979 nan 8.190 nan 0.000 0.474 107 L N 0.000 121.223 121.223 0.001 0.000 2.949 107 L HA 0.000 2.832 4.340 -2.514 0.000 0.249 107 L CA 0.000 54.841 54.840 0.001 0.000 0.813 107 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 107 L HN 0.000 nan 8.230 nan 0.000 0.502