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 2qcq_1_B DATA FIRST_RESID 3 DATA SEQUENCE IEPRNcARRY LKVDFADIGW SEWIISPKSF DAYYcSGAcQ FPMPKSLKPS DATA SEQUENCE NHATIQSIVR AVGVVPGIPE PCcVPEKMSS LSILFFDENK NVVLKVYPNM DATA SEQUENCE TVEScAcR 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 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.138 176.117 0.034 0.000 1.063 3 I CA 0.000 61.319 61.300 0.031 0.000 1.566 3 I CB 0.000 38.014 38.000 0.023 0.000 1.214 4 E N 8.481 128.708 120.200 0.045 0.000 2.257 4 E HA 0.319 4.670 4.350 0.001 0.000 0.278 4 E C -1.522 175.095 176.600 0.027 0.000 1.049 4 E CA -1.385 55.039 56.400 0.040 0.000 0.876 4 E CB 1.004 30.736 29.700 0.053 0.000 1.035 4 E HN 0.323 nan 8.360 nan 0.000 0.419 5 P HA -0.029 nan 4.420 nan 0.000 0.231 5 P C -0.287 177.018 177.300 0.009 0.000 1.168 5 P CA 0.508 63.616 63.100 0.014 0.000 0.779 5 P CB 0.382 32.089 31.700 0.012 0.000 0.844 6 R N 0.347 120.851 120.500 0.007 0.000 2.801 6 R HA 0.171 4.512 4.340 0.001 0.000 0.273 6 R C 0.588 176.888 176.300 0.000 0.000 1.080 6 R CA -0.566 55.534 56.100 0.001 0.000 1.197 6 R CB -0.126 30.172 30.300 -0.003 0.000 1.109 6 R HN 0.028 nan 8.270 nan 0.000 0.535 7 N N -0.096 118.601 118.700 -0.006 0.000 2.415 7 N HA -0.042 4.699 4.740 0.001 0.000 0.248 7 N C -0.398 175.108 175.510 -0.007 0.000 1.271 7 N CA -0.386 52.660 53.050 -0.006 0.000 0.913 7 N CB 0.352 38.832 38.487 -0.012 0.000 1.129 7 N HN 0.495 nan 8.380 nan 0.000 0.444 8 c N 1.781 120.380 118.600 -0.003 0.000 2.531 8 c HA 0.440 5.011 4.570 0.001 0.000 0.401 8 c C 0.410 174.489 174.090 -0.018 0.000 1.473 8 c CA -0.104 56.223 56.329 -0.004 0.000 1.472 8 c CB -2.526 39.988 42.510 0.006 0.000 2.429 8 c HN 0.563 nan 8.230 nan 0.000 0.620 9 A N 6.624 129.424 122.820 -0.034 0.000 2.588 9 A HA 0.784 5.105 4.320 0.001 0.000 0.290 9 A C -0.718 176.815 177.584 -0.084 0.000 1.136 9 A CA -0.747 51.260 52.037 -0.050 0.000 0.681 9 A CB 0.891 19.864 19.000 -0.046 0.000 1.282 9 A HN 0.917 nan 8.150 nan 0.000 0.421 10 R N 0.910 121.358 120.500 -0.088 0.000 2.308 10 R HA 0.498 4.839 4.340 0.001 0.000 0.305 10 R C -0.964 175.270 176.300 -0.110 0.000 1.053 10 R CA -0.332 55.703 56.100 -0.108 0.000 0.957 10 R CB 0.475 30.706 30.300 -0.114 0.000 1.022 10 R HN 0.731 nan 8.270 nan 0.000 0.461 11 R N 3.234 123.601 120.500 -0.223 0.000 2.803 11 R HA 0.172 4.513 4.340 0.001 0.000 0.276 11 R C -0.909 175.377 176.300 -0.023 0.000 0.978 11 R CA -1.008 54.942 56.100 -0.251 0.000 0.939 11 R CB 0.811 30.674 30.300 -0.728 0.000 1.179 11 R HN 0.562 nan 8.270 nan 0.000 0.472 12 Y N 1.793 122.067 120.300 -0.044 0.000 2.442 12 Y HA 0.300 4.851 4.550 0.001 0.000 0.330 12 Y C -0.629 175.188 175.900 -0.138 0.000 1.129 12 Y CA -0.179 57.819 58.100 -0.171 0.000 1.365 12 Y CB 0.458 38.836 38.460 -0.136 0.000 1.233 12 Y HN 0.477 nan 8.280 nan 0.000 0.529 13 L N 7.178 127.786 121.223 -1.026 0.000 2.516 13 L HA 0.407 4.748 4.340 0.001 0.000 0.267 13 L C -1.670 174.526 176.870 -1.123 0.000 0.957 13 L CA -0.696 53.676 54.840 -0.779 0.000 0.860 13 L CB 1.504 43.406 42.059 -0.262 0.000 1.265 13 L HN 0.610 nan 8.230 nan 0.000 0.403 14 K N 4.587 124.405 120.400 -0.971 0.000 2.234 14 K HA 0.582 4.902 4.320 0.001 0.000 0.277 14 K C -1.476 174.766 176.600 -0.597 0.000 1.038 14 K CA -0.554 55.293 56.287 -0.733 0.000 0.888 14 K CB 1.378 33.624 32.500 -0.423 0.000 1.091 14 K HN 0.580 nan 8.250 nan 0.000 0.467 15 V N 4.417 123.875 119.914 -0.760 0.000 2.370 15 V HA 0.096 4.217 4.120 0.001 0.000 0.279 15 V C -0.111 175.602 176.094 -0.635 0.000 1.029 15 V CA -0.691 61.184 62.300 -0.709 0.000 0.870 15 V CB 1.295 32.586 31.823 -0.887 0.000 0.984 15 V HN 0.747 nan 8.190 nan 0.000 0.451 16 D N 3.540 123.666 120.400 -0.456 0.000 2.317 16 D HA 0.278 4.919 4.640 0.001 0.000 0.234 16 D C 0.601 176.711 176.300 -0.317 0.000 1.112 16 D CA -0.331 53.467 54.000 -0.338 0.000 0.840 16 D CB 1.290 41.972 40.800 -0.195 0.000 1.078 16 D HN 0.333 nan 8.370 nan 0.000 0.486 17 F N 2.471 122.365 119.950 -0.094 0.000 2.216 17 F HA -0.107 4.420 4.527 0.001 0.000 0.300 17 F C 2.494 178.216 175.800 -0.130 0.000 1.085 17 F CA 0.934 58.853 58.000 -0.134 0.000 1.326 17 F CB -0.663 38.285 39.000 -0.086 0.000 1.027 17 F HN 0.525 nan 8.300 nan 0.000 0.497 18 A N -0.358 122.507 122.820 0.076 0.000 2.019 18 A HA -0.176 4.144 4.320 0.001 0.000 0.219 18 A C 1.734 179.306 177.584 -0.020 0.000 1.164 18 A CA 1.972 54.028 52.037 0.031 0.000 0.644 18 A CB -0.671 18.344 19.000 0.025 0.000 0.805 18 A HN 0.255 nan 8.150 nan 0.000 0.449 19 D N -0.500 119.855 120.400 -0.075 0.000 2.323 19 D HA 0.012 4.653 4.640 0.001 0.000 0.209 19 D C 1.501 177.713 176.300 -0.148 0.000 0.973 19 D CA 0.951 54.887 54.000 -0.107 0.000 0.874 19 D CB -0.062 40.655 40.800 -0.139 0.000 0.930 19 D HN 0.739 nan 8.370 nan 0.000 0.521 20 I N -4.402 116.040 120.570 -0.212 0.000 3.976 20 I HA 0.403 4.574 4.170 0.001 0.000 0.337 20 I C 1.065 177.045 176.117 -0.229 0.000 1.359 20 I CA 0.034 61.139 61.300 -0.326 0.000 1.098 20 I CB 0.208 37.829 38.000 -0.633 0.000 1.027 20 I HN -0.050 nan 8.210 nan 0.000 0.394 21 G N 0.917 109.698 108.800 -0.031 0.000 2.143 21 G HA2 -0.245 3.716 3.960 0.001 0.000 0.248 21 G HA3 -0.245 3.716 3.960 0.001 0.000 0.248 21 G C -0.094 175.043 174.900 0.395 0.000 0.991 21 G CA 0.255 45.451 45.100 0.160 0.000 0.689 21 G HN 0.545 nan 8.290 nan 0.000 0.522 22 W N 0.936 122.213 121.300 -0.039 0.000 3.239 22 W HA 0.357 5.018 4.660 0.001 0.000 0.368 22 W C 1.965 178.161 176.519 -0.539 0.000 1.154 22 W CA 0.153 57.291 57.345 -0.345 0.000 1.860 22 W CB -0.663 28.494 29.460 -0.505 0.000 1.094 22 W HN 0.526 nan 8.180 nan 0.000 0.643 23 S N -1.047 114.649 115.700 -0.008 0.000 2.453 23 S HA -0.143 4.327 4.470 0.001 0.000 0.231 23 S C 1.467 176.078 174.600 0.018 0.000 1.005 23 S CA 1.020 59.209 58.200 -0.018 0.000 0.949 23 S CB -0.264 62.965 63.200 0.048 0.000 0.774 23 S HN 0.290 nan 8.310 nan 0.000 0.510 24 E N 0.823 121.073 120.200 0.084 0.000 2.114 24 E HA -0.158 4.193 4.350 0.001 0.000 0.199 24 E C 1.873 178.654 176.600 0.301 0.000 1.008 24 E CA 1.920 58.433 56.400 0.187 0.000 0.810 24 E CB -0.155 29.699 29.700 0.257 0.000 0.739 24 E HN 0.978 nan 8.360 nan 0.000 0.456 25 W N -0.443 120.963 121.300 0.176 0.000 2.842 25 W HA 0.324 4.984 4.660 0.001 0.000 0.267 25 W C 0.352 177.000 176.519 0.215 0.000 1.219 25 W CA -0.293 57.200 57.345 0.247 0.000 1.458 25 W CB -0.066 29.486 29.460 0.153 0.000 1.006 25 W HN -0.206 nan 8.180 nan 0.000 0.603 26 I N 2.164 122.552 120.570 -0.304 0.000 2.416 26 I HA 0.037 4.207 4.170 0.001 0.000 0.288 26 I C 1.199 177.241 176.117 -0.125 0.000 1.051 26 I CA -0.152 60.949 61.300 -0.331 0.000 1.375 26 I CB 1.479 38.991 38.000 -0.813 0.000 1.407 26 I HN -0.208 nan 8.210 nan 0.000 0.516 27 I N 3.386 123.893 120.570 -0.104 0.000 2.556 27 I HA 0.024 4.195 4.170 0.001 0.000 0.251 27 I C 0.908 176.996 176.117 -0.047 0.000 1.105 27 I CA 0.796 62.038 61.300 -0.098 0.000 1.436 27 I CB 0.174 38.033 38.000 -0.236 0.000 1.139 27 I HN 0.493 nan 8.210 nan 0.000 0.438 28 S N 0.034 115.707 115.700 -0.045 0.000 2.533 28 S HA 0.454 4.925 4.470 0.001 0.000 0.271 28 S C -2.653 171.960 174.600 0.022 0.000 1.143 28 S CA -1.282 56.924 58.200 0.009 0.000 0.891 28 S CB 1.814 65.021 63.200 0.012 0.000 1.105 28 S HN -0.170 nan 8.310 nan 0.000 0.468 29 P HA 0.437 nan 4.420 nan 0.000 0.282 29 P C -0.275 177.183 177.300 0.262 0.000 1.287 29 P CA -0.401 62.798 63.100 0.166 0.000 0.792 29 P CB 0.807 32.631 31.700 0.206 0.000 1.163 30 K N -0.795 119.741 120.400 0.226 0.000 2.323 30 K HA 0.118 4.439 4.320 0.001 0.000 0.197 30 K C 0.878 177.619 176.600 0.235 0.000 1.043 30 K CA 0.607 57.040 56.287 0.243 0.000 0.997 30 K CB 0.139 32.709 32.500 0.117 0.000 0.807 30 K HN 0.584 nan 8.250 nan 0.000 0.497 31 S N -0.388 115.397 115.700 0.142 0.000 2.625 31 S HA 0.680 5.151 4.470 0.001 0.000 0.271 31 S C -1.212 173.445 174.600 0.096 0.000 1.161 31 S CA -1.163 56.993 58.200 -0.073 0.000 0.820 31 S CB 1.287 64.403 63.200 -0.140 0.000 1.137 31 S HN 0.145 nan 8.310 nan 0.000 0.470 32 F N -1.142 118.639 119.950 -0.283 0.000 2.668 32 F HA 0.685 5.213 4.527 0.001 0.000 0.309 32 F C -1.873 173.806 175.800 -0.203 0.000 1.117 32 F CA -1.057 56.857 58.000 -0.143 0.000 0.951 32 F CB 0.723 39.698 39.000 -0.040 0.000 1.323 32 F HN 0.441 nan 8.300 nan 0.000 0.451 33 D N 2.436 122.700 120.400 -0.227 0.000 2.365 33 D HA 0.411 5.052 4.640 0.001 0.000 0.237 33 D C 0.777 176.805 176.300 -0.454 0.000 1.190 33 D CA 0.265 53.977 54.000 -0.480 0.000 0.867 33 D CB 1.704 42.369 40.800 -0.224 0.000 1.050 33 D HN 0.819 nan 8.370 nan 0.000 0.491 34 A N 3.322 125.640 122.820 -0.836 0.000 1.935 34 A HA 0.005 4.326 4.320 0.001 0.000 0.214 34 A C 0.100 177.680 177.584 -0.006 0.000 1.178 34 A CA 0.628 52.393 52.037 -0.453 0.000 0.640 34 A CB -0.407 18.215 19.000 -0.631 0.000 0.825 34 A HN 0.635 nan 8.150 nan 0.000 0.447 35 Y N -3.074 117.086 120.300 -0.234 0.000 2.501 35 Y HA -0.132 4.419 4.550 0.001 0.000 0.097 35 Y C 0.056 175.980 175.900 0.040 0.000 1.696 35 Y CA 1.105 59.137 58.100 -0.113 0.000 1.423 35 Y CB -1.273 37.144 38.460 -0.071 0.000 2.068 35 Y HN 0.819 nan 8.280 nan 0.000 0.253 36 Y N -2.946 117.401 120.300 0.079 0.000 2.705 36 Y HA 0.815 5.365 4.550 0.001 0.000 0.332 36 Y C -1.144 174.789 175.900 0.054 0.000 1.221 36 Y CA -1.998 56.123 58.100 0.036 0.000 1.059 36 Y CB 1.003 39.450 38.460 -0.022 0.000 1.298 36 Y HN 0.736 nan 8.280 nan 0.000 0.459 37 c N 2.448 121.102 118.600 0.090 0.000 2.355 37 c HA 0.911 5.482 4.570 0.001 0.000 0.332 37 c C -0.266 173.870 174.090 0.077 0.000 1.255 37 c CA -0.042 56.285 56.329 -0.003 0.000 1.792 37 c CB 0.520 43.056 42.510 0.042 0.000 2.300 37 c HN 0.905 nan 8.230 nan 0.000 0.515 38 S N 1.529 117.224 115.700 -0.009 0.000 2.588 38 S HA 0.962 5.433 4.470 0.001 0.000 0.269 38 S C -0.696 173.916 174.600 0.019 0.000 1.157 38 S CA 0.124 58.361 58.200 0.062 0.000 0.824 38 S CB 1.526 64.818 63.200 0.152 0.000 1.126 38 S HN 2.384 nan 8.310 nan 0.000 0.464 39 G N -0.147 108.674 108.800 0.035 0.000 2.357 39 G HA2 0.526 4.487 3.960 0.001 0.000 0.643 39 G HA3 0.526 4.487 3.960 0.001 0.000 0.643 39 G C -0.316 174.598 174.900 0.023 0.000 1.358 39 G CA -0.291 44.821 45.100 0.021 0.000 0.986 39 G HN 1.829 nan 8.290 nan 0.000 0.620 40 A N -1.081 121.750 122.820 0.018 0.000 2.425 40 A HA 0.540 4.861 4.320 0.001 0.000 0.249 40 A C 0.680 178.277 177.584 0.020 0.000 1.084 40 A CA 0.575 52.624 52.037 0.020 0.000 0.781 40 A CB 0.356 19.366 19.000 0.016 0.000 1.019 40 A HN 1.803 nan 8.150 nan 0.000 0.490 41 c N 2.681 121.299 118.600 0.029 0.000 3.276 41 c HA 0.412 4.983 4.570 0.001 0.000 0.226 41 c C 0.248 174.366 174.090 0.048 0.000 1.502 41 c CA -0.509 55.841 56.329 0.035 0.000 1.488 41 c CB -1.585 40.950 42.510 0.041 0.000 2.014 41 c HN 0.923 nan 8.230 nan 0.000 0.492 42 Q N -0.246 119.580 119.800 0.043 0.000 2.257 42 Q HA 0.649 4.990 4.340 0.001 0.000 0.262 42 Q C -0.449 175.603 176.000 0.087 0.000 0.997 42 Q CA -0.687 55.159 55.803 0.071 0.000 0.873 42 Q CB 1.410 30.183 28.738 0.058 0.000 1.312 42 Q HN 0.354 nan 8.270 nan 0.000 0.450 43 F N 3.291 123.239 119.950 -0.004 0.000 2.543 43 F HA 0.295 4.823 4.527 0.002 0.000 0.375 43 F C -2.079 173.719 175.800 -0.004 0.000 1.075 43 F CA -1.639 56.357 58.000 -0.006 0.000 1.225 43 F CB 0.581 39.576 39.000 -0.009 0.000 1.099 43 F HN 0.491 nan 8.300 nan 0.000 0.561 44 P HA 0.317 nan 4.420 nan 0.000 0.297 44 P C -0.999 176.136 177.300 -0.275 0.000 1.319 44 P CA -0.518 62.090 63.100 -0.821 0.000 0.810 44 P CB 1.120 32.237 31.700 -0.972 0.000 0.947 45 M N 4.469 124.005 119.600 -0.106 0.000 2.219 45 M HA 0.253 4.734 4.480 0.001 0.000 0.353 45 M C -1.868 174.401 176.300 -0.052 0.000 1.304 45 M CA -1.402 53.872 55.300 -0.044 0.000 1.115 45 M CB -0.056 32.551 32.600 0.012 0.000 1.664 45 M HN 0.225 nan 8.290 nan 0.000 0.459 46 P HA 0.098 nan 4.420 nan 0.000 0.269 46 P C -0.151 177.137 177.300 -0.020 0.000 1.215 46 P CA -0.121 62.955 63.100 -0.039 0.000 0.780 46 P CB 0.585 32.264 31.700 -0.035 0.000 0.898 47 K N 0.489 120.879 120.400 -0.017 0.000 2.211 47 K HA -0.120 4.201 4.320 0.001 0.000 0.204 47 K C 1.822 178.419 176.600 -0.005 0.000 1.047 47 K CA 1.731 58.014 56.287 -0.007 0.000 0.935 47 K CB -0.297 32.200 32.500 -0.006 0.000 0.728 47 K HN 0.525 nan 8.250 nan 0.000 0.452 48 S N 0.901 116.595 115.700 -0.010 0.000 2.447 48 S HA -0.048 4.423 4.470 0.001 0.000 0.233 48 S C 1.691 176.287 174.600 -0.007 0.000 1.006 48 S CA 0.679 58.873 58.200 -0.010 0.000 0.957 48 S CB -0.294 62.898 63.200 -0.014 0.000 0.773 48 S HN 0.214 nan 8.310 nan 0.000 0.507 49 L N 0.345 121.565 121.223 -0.005 0.000 2.610 49 L HA 0.206 4.547 4.340 0.001 0.000 0.232 49 L C 0.369 177.244 176.870 0.009 0.000 1.149 49 L CA 0.086 54.927 54.840 0.001 0.000 0.872 49 L CB -0.729 41.331 42.059 0.003 0.000 0.992 49 L HN 0.228 nan 8.230 nan 0.000 0.447 50 K N 0.074 120.480 120.400 0.009 0.000 3.490 50 K HA -0.164 4.157 4.320 0.001 0.000 0.273 50 K C -2.237 174.377 176.600 0.024 0.000 0.916 50 K CA -0.251 56.045 56.287 0.014 0.000 0.718 50 K CB -1.175 31.332 32.500 0.012 0.000 1.477 50 K HN 0.259 nan 8.250 nan 0.000 0.452 51 P HA 0.007 nan 4.420 nan 0.000 0.275 51 P C 0.104 177.432 177.300 0.046 0.000 1.228 51 P CA -0.269 62.856 63.100 0.041 0.000 0.786 51 P CB 1.131 32.859 31.700 0.046 0.000 0.927 52 S N 1.636 117.371 115.700 0.058 0.000 2.624 52 S HA 0.125 4.595 4.470 0.001 0.000 0.263 52 S C 1.298 175.941 174.600 0.071 0.000 1.287 52 S CA -0.467 57.772 58.200 0.065 0.000 0.990 52 S CB -0.026 63.221 63.200 0.079 0.000 0.950 52 S HN 0.349 nan 8.310 nan 0.000 0.561 53 N N 0.909 119.651 118.700 0.071 0.000 2.104 53 N HA -0.190 4.551 4.740 0.001 0.000 0.190 53 N C 1.640 177.190 175.510 0.066 0.000 1.024 53 N CA 1.618 54.704 53.050 0.061 0.000 0.853 53 N CB -1.041 37.479 38.487 0.055 0.000 1.008 53 N HN 0.796 nan 8.380 nan 0.000 0.424 54 H N 0.870 119.951 119.070 0.017 0.000 2.319 54 H HA -0.054 4.502 4.556 0.001 0.000 0.299 54 H C 1.702 177.042 175.328 0.019 0.000 1.092 54 H CA 1.799 57.857 56.048 0.015 0.000 1.302 54 H CB 0.107 29.877 29.762 0.014 0.000 1.373 54 H HN 0.210 nan 8.280 nan 0.000 0.497 55 A N -0.100 122.780 122.820 0.099 0.000 1.930 55 A HA -0.130 4.191 4.320 0.001 0.000 0.217 55 A C 2.656 180.248 177.584 0.013 0.000 1.175 55 A CA 1.858 53.932 52.037 0.061 0.000 0.627 55 A CB -0.912 18.142 19.000 0.090 0.000 0.815 55 A HN 0.500 nan 8.150 nan 0.000 0.443 56 T N 0.394 114.961 114.554 0.023 0.000 2.708 56 T HA -0.112 4.239 4.350 0.001 0.000 0.266 56 T C 1.795 176.487 174.700 -0.015 0.000 1.037 56 T CA 1.621 63.745 62.100 0.040 0.000 1.146 56 T CB -0.394 68.504 68.868 0.051 0.000 0.865 56 T HN 0.438 nan 8.240 nan 0.000 0.435 57 I N 0.757 121.277 120.570 -0.084 0.000 2.202 57 I HA -0.197 3.974 4.170 0.001 0.000 0.242 57 I C 2.868 178.880 176.117 -0.175 0.000 1.091 57 I CA 1.306 62.521 61.300 -0.142 0.000 1.368 57 I CB -0.451 37.447 38.000 -0.171 0.000 1.058 57 I HN 0.279 nan 8.210 nan 0.000 0.410 58 Q N 0.835 120.494 119.800 -0.236 0.000 2.112 58 Q HA -0.275 4.066 4.340 0.001 0.000 0.206 58 Q C 2.305 178.258 176.000 -0.077 0.000 0.987 58 Q CA 2.626 58.328 55.803 -0.169 0.000 0.858 58 Q CB -0.069 28.581 28.738 -0.146 0.000 0.905 58 Q HN 0.599 nan 8.270 nan 0.000 0.420 59 S N -0.635 115.043 115.700 -0.036 0.000 2.423 59 S HA -0.103 4.368 4.470 0.001 0.000 0.231 59 S C 1.816 176.392 174.600 -0.040 0.000 1.014 59 S CA 0.968 59.181 58.200 0.023 0.000 0.965 59 S CB -0.369 62.899 63.200 0.115 0.000 0.785 59 S HN 0.456 nan 8.310 nan 0.000 0.495 60 I N 1.266 121.737 120.570 -0.164 0.000 2.277 60 I HA -0.066 4.105 4.170 0.001 0.000 0.243 60 I C 2.436 178.412 176.117 -0.235 0.000 1.094 60 I CA 0.737 61.812 61.300 -0.376 0.000 1.393 60 I CB -0.491 37.247 38.000 -0.437 0.000 1.078 60 I HN 0.168 nan 8.210 nan 0.000 0.417 61 V N 1.104 120.925 119.914 -0.156 0.000 2.380 61 V HA -0.321 3.800 4.120 0.001 0.000 0.251 61 V C 2.639 178.687 176.094 -0.077 0.000 1.063 61 V CA 2.016 64.251 62.300 -0.107 0.000 1.055 61 V CB -0.882 30.887 31.823 -0.090 0.000 0.657 61 V HN 0.423 nan 8.190 nan 0.000 0.455 62 R N -0.022 120.441 120.500 -0.061 0.000 2.066 62 R HA -0.120 4.220 4.340 0.001 0.000 0.232 62 R C 2.379 178.665 176.300 -0.023 0.000 1.131 62 R CA 1.525 57.609 56.100 -0.027 0.000 0.955 62 R CB -0.429 29.870 30.300 -0.002 0.000 0.851 62 R HN 0.482 nan 8.270 nan 0.000 0.432 63 A N 0.830 123.628 122.820 -0.036 0.000 1.883 63 A HA -0.044 4.277 4.320 0.001 0.000 0.217 63 A C 1.010 178.573 177.584 -0.035 0.000 1.186 63 A CA 1.056 53.085 52.037 -0.013 0.000 0.624 63 A CB -0.470 18.519 19.000 -0.018 0.000 0.822 63 A HN 0.165 nan 8.150 nan 0.000 0.444 64 V N 0.548 120.413 119.914 -0.081 0.000 2.529 64 V HA 0.255 4.376 4.120 0.001 0.000 0.292 64 V C 1.930 178.000 176.094 -0.039 0.000 1.028 64 V CA 0.373 62.635 62.300 -0.063 0.000 1.074 64 V CB 0.480 32.251 31.823 -0.086 0.000 0.958 64 V HN 0.505 nan 8.190 nan 0.000 0.481 65 G N 4.602 113.388 108.800 -0.023 0.000 2.475 65 G HA2 -0.143 3.818 3.960 0.001 0.000 0.220 65 G HA3 -0.143 3.818 3.960 0.001 0.000 0.220 65 G C 0.709 175.599 174.900 -0.018 0.000 1.125 65 G CA 0.443 45.534 45.100 -0.015 0.000 0.755 65 G HN 0.589 nan 8.290 nan 0.000 0.565 66 V N 1.181 121.081 119.914 -0.024 0.000 2.617 66 V HA 0.262 4.383 4.120 0.001 0.000 0.304 66 V C 0.586 176.666 176.094 -0.023 0.000 1.040 66 V CA 0.048 62.335 62.300 -0.022 0.000 1.149 66 V CB 0.583 32.390 31.823 -0.026 0.000 0.914 66 V HN 0.591 nan 8.190 nan 0.000 0.487 67 V N 4.521 124.426 119.914 -0.016 0.000 3.592 67 V HA -0.111 4.010 4.120 0.001 0.000 0.448 67 V C -2.103 173.985 176.094 -0.009 0.000 0.679 67 V CA -0.922 61.370 62.300 -0.013 0.000 1.920 67 V CB -1.586 30.228 31.823 -0.016 0.000 2.362 67 V HN 0.926 nan 8.190 nan 0.000 0.492 68 P HA 0.496 nan 4.420 nan 0.000 0.269 68 P C 1.118 178.419 177.300 0.002 0.000 1.215 68 P CA 1.455 64.555 63.100 -0.001 0.000 0.780 68 P CB 0.998 32.698 31.700 0.000 0.000 0.898 69 G N 1.325 110.127 108.800 0.004 0.000 2.176 69 G HA2 -0.191 3.770 3.960 0.001 0.000 0.253 69 G HA3 -0.191 3.770 3.960 0.001 0.000 0.253 69 G C 0.117 175.023 174.900 0.011 0.000 0.979 69 G CA -0.501 44.603 45.100 0.008 0.000 0.641 69 G HN 0.478 nan 8.290 nan 0.000 0.530 70 I N 3.269 123.844 120.570 0.008 0.000 2.421 70 I HA 0.235 4.406 4.170 0.001 0.000 0.291 70 I C -1.045 175.080 176.117 0.015 0.000 1.089 70 I CA -2.119 59.187 61.300 0.010 0.000 1.354 70 I CB -0.065 37.934 38.000 -0.001 0.000 1.413 70 I HN 0.042 nan 8.210 nan 0.000 0.513 71 P HA 0.196 nan 4.420 nan 0.000 0.274 71 P C -0.118 177.201 177.300 0.030 0.000 1.256 71 P CA -0.529 62.587 63.100 0.027 0.000 0.795 71 P CB 0.986 32.704 31.700 0.031 0.000 1.038 72 E N 0.699 120.919 120.200 0.034 0.000 2.398 72 E HA 0.119 4.470 4.350 0.001 0.000 0.263 72 E C -1.893 174.735 176.600 0.047 0.000 1.046 72 E CA -1.306 55.117 56.400 0.040 0.000 0.908 72 E CB -0.453 29.271 29.700 0.040 0.000 0.963 72 E HN 0.346 nan 8.360 nan 0.000 0.431 73 P HA -0.094 nan 4.420 nan 0.000 0.267 73 P C -0.676 176.657 177.300 0.056 0.000 1.201 73 P CA -0.078 63.060 63.100 0.064 0.000 0.775 73 P CB 0.488 32.227 31.700 0.066 0.000 0.854 74 C N 2.486 121.820 119.300 0.057 0.000 2.401 74 C HA 0.266 4.726 4.460 0.001 0.000 0.365 74 C C 0.815 175.834 174.990 0.048 0.000 1.250 74 C CA -0.352 58.697 59.018 0.050 0.000 2.131 74 C CB -0.129 27.641 27.740 0.049 0.000 2.445 74 C HN 0.655 nan 8.230 nan 0.000 0.550 75 c N 7.059 125.687 118.600 0.046 0.000 2.383 75 c HA 0.605 5.176 4.570 0.001 0.000 0.350 75 c C 0.144 174.263 174.090 0.048 0.000 1.173 75 c CA -0.237 56.117 56.329 0.042 0.000 1.645 75 c CB -2.270 40.263 42.510 0.038 0.000 2.221 75 c HN 0.738 nan 8.230 nan 0.000 0.528 76 V N 4.264 124.204 119.914 0.043 0.000 2.960 76 V HA 0.724 4.845 4.120 0.001 0.000 0.315 76 V C -2.767 173.352 176.094 0.040 0.000 1.087 76 V CA -2.750 59.579 62.300 0.047 0.000 0.982 76 V CB 1.494 33.344 31.823 0.045 0.000 1.039 76 V HN 0.556 nan 8.190 nan 0.000 0.437 77 P HA 0.205 nan 4.420 nan 0.000 0.266 77 P C 0.065 177.385 177.300 0.033 0.000 1.215 77 P CA 0.451 63.575 63.100 0.041 0.000 0.763 77 P CB 1.000 32.736 31.700 0.059 0.000 0.806 78 E N 4.972 125.185 120.200 0.022 0.000 2.033 78 E HA 0.020 4.371 4.350 0.001 0.000 0.197 78 E C -0.061 176.551 176.600 0.019 0.000 0.955 78 E CA 1.054 57.465 56.400 0.019 0.000 0.855 78 E CB -0.061 29.646 29.700 0.012 0.000 0.841 78 E HN 0.192 nan 8.360 nan 0.000 0.476 79 K N 0.611 121.018 120.400 0.011 0.000 2.218 79 K HA 0.307 4.628 4.320 0.001 0.000 0.276 79 K C -0.280 176.332 176.600 0.021 0.000 1.022 79 K CA 0.043 56.338 56.287 0.013 0.000 0.946 79 K CB 1.078 33.580 32.500 0.003 0.000 1.000 79 K HN 0.282 nan 8.250 nan 0.000 0.468 80 M N 0.813 120.434 119.600 0.036 0.000 2.658 80 M HA 0.314 4.795 4.480 0.001 0.000 0.295 80 M C -0.471 175.865 176.300 0.061 0.000 1.248 80 M CA -0.895 54.439 55.300 0.057 0.000 0.843 80 M CB 2.305 34.949 32.600 0.073 0.000 1.749 80 M HN 0.707 nan 8.290 nan 0.000 0.464 81 S N 0.041 115.793 115.700 0.086 0.000 2.632 81 S HA 0.806 5.277 4.470 0.001 0.000 0.289 81 S C -0.426 174.240 174.600 0.110 0.000 1.115 81 S CA -0.694 57.559 58.200 0.088 0.000 0.889 81 S CB 1.859 65.108 63.200 0.082 0.000 1.116 81 S HN 0.787 nan 8.310 nan 0.000 0.486 82 S N 0.479 116.237 115.700 0.095 0.000 2.738 82 S HA 0.810 5.281 4.470 0.001 0.000 0.284 82 S C -0.757 173.899 174.600 0.093 0.000 1.146 82 S CA -0.759 57.501 58.200 0.099 0.000 0.997 82 S CB 0.847 64.096 63.200 0.081 0.000 1.081 82 S HN 1.160 nan 8.310 nan 0.000 0.553 83 L N 1.141 122.417 121.223 0.089 0.000 2.555 83 L HA 0.471 4.812 4.340 0.001 0.000 0.264 83 L C -0.827 176.101 176.870 0.097 0.000 0.972 83 L CA 0.005 54.869 54.840 0.040 0.000 0.876 83 L CB 1.859 43.825 42.059 -0.155 0.000 1.216 83 L HN 0.792 nan 8.230 nan 0.000 0.415 84 S N 5.844 121.599 115.700 0.092 0.000 2.488 84 S HA 0.565 5.036 4.470 0.001 0.000 0.278 84 S C -0.105 174.567 174.600 0.120 0.000 1.259 84 S CA -0.008 58.260 58.200 0.114 0.000 1.061 84 S CB 0.039 63.287 63.200 0.080 0.000 0.910 84 S HN 0.443 nan 8.310 nan 0.000 0.491 85 I N 3.564 124.251 120.570 0.196 0.000 2.436 85 I HA 0.324 4.495 4.170 0.001 0.000 0.289 85 I C -0.738 175.542 176.117 0.272 0.000 1.010 85 I CA -0.856 60.547 61.300 0.172 0.000 1.098 85 I CB 1.633 39.690 38.000 0.095 0.000 1.266 85 I HN 0.365 nan 8.210 nan 0.000 0.434 86 L N 8.642 129.945 121.223 0.134 0.000 2.276 86 L HA 0.604 4.945 4.340 0.001 0.000 0.286 86 L C -0.779 176.145 176.870 0.089 0.000 1.061 86 L CA 0.218 55.089 54.840 0.052 0.000 0.807 86 L CB 0.408 42.439 42.059 -0.047 0.000 1.177 86 L HN 0.504 nan 8.230 nan 0.000 0.429 87 F N 2.579 122.452 119.950 -0.128 0.000 2.745 87 F HA 0.627 5.155 4.527 0.002 0.000 0.316 87 F C -1.767 173.953 175.800 -0.133 0.000 1.155 87 F CA -1.532 56.409 58.000 -0.099 0.000 0.937 87 F CB 0.771 39.877 39.000 0.177 0.000 1.361 87 F HN 0.136 nan 8.300 nan 0.000 0.472 88 F N 1.951 122.079 119.950 0.298 0.000 2.404 88 F HA 0.377 4.905 4.527 0.001 0.000 0.354 88 F C 0.549 176.488 175.800 0.232 0.000 1.122 88 F CA -0.431 57.654 58.000 0.141 0.000 1.080 88 F CB 0.503 39.602 39.000 0.166 0.000 1.131 88 F HN 0.445 nan 8.300 nan 0.000 0.471 89 D N 1.778 122.310 120.400 0.219 0.000 2.383 89 D HA -0.101 4.540 4.640 0.001 0.000 0.233 89 D C 1.493 177.860 176.300 0.112 0.000 1.233 89 D CA 0.340 54.430 54.000 0.149 0.000 0.881 89 D CB 0.564 41.395 40.800 0.052 0.000 1.212 89 D HN 0.763 nan 8.370 nan 0.000 0.467 90 E N 0.060 120.270 120.200 0.017 0.000 2.331 90 E HA -0.231 4.120 4.350 0.001 0.000 0.199 90 E C 0.418 177.013 176.600 -0.010 0.000 1.008 90 E CA 1.288 57.673 56.400 -0.026 0.000 0.843 90 E CB -0.235 29.426 29.700 -0.064 0.000 0.761 90 E HN 0.326 nan 8.360 nan 0.000 0.507 91 N N 0.027 118.731 118.700 0.006 0.000 2.203 91 N HA 0.102 4.843 4.740 0.001 0.000 0.207 91 N C -0.577 174.937 175.510 0.006 0.000 1.130 91 N CA -0.182 52.867 53.050 -0.002 0.000 0.861 91 N CB 0.630 39.114 38.487 -0.005 0.000 1.005 91 N HN -0.037 nan 8.380 nan 0.000 0.507 92 K N 0.112 120.533 120.400 0.034 0.000 3.281 92 K HA -0.146 4.175 4.320 0.001 0.000 0.295 92 K C -1.036 175.656 176.600 0.152 0.000 1.233 92 K CA 0.355 56.670 56.287 0.047 0.000 0.866 92 K CB -1.839 30.599 32.500 -0.104 0.000 1.265 92 K HN 0.388 nan 8.250 nan 0.000 0.482 93 N N 0.851 119.616 118.700 0.108 0.000 2.520 93 N HA 0.096 4.837 4.740 0.001 0.000 0.273 93 N C 0.161 175.700 175.510 0.049 0.000 1.155 93 N CA -0.068 53.019 53.050 0.061 0.000 0.967 93 N CB 1.032 39.512 38.487 -0.012 0.000 1.092 93 N HN -0.144 nan 8.380 nan 0.000 0.457 94 V N 2.827 122.734 119.914 -0.011 0.000 2.455 94 V HA 0.178 4.299 4.120 0.001 0.000 0.273 94 V C 0.455 176.377 176.094 -0.287 0.000 1.045 94 V CA -0.354 61.828 62.300 -0.196 0.000 0.976 94 V CB 0.959 32.682 31.823 -0.167 0.000 0.993 94 V HN 0.280 nan 8.190 nan 0.000 0.475 95 V N 6.159 125.758 119.914 -0.523 0.000 2.680 95 V HA 0.538 4.659 4.120 0.001 0.000 0.309 95 V C -0.564 175.259 176.094 -0.452 0.000 1.052 95 V CA -0.777 61.183 62.300 -0.566 0.000 0.908 95 V CB 2.011 33.277 31.823 -0.929 0.000 1.001 95 V HN 0.648 nan 8.190 nan 0.000 0.431 96 L N 4.338 125.443 121.223 -0.197 0.000 2.343 96 L HA 0.706 5.047 4.340 0.001 0.000 0.278 96 L C -0.589 176.302 176.870 0.034 0.000 0.996 96 L CA -0.114 54.702 54.840 -0.040 0.000 0.831 96 L CB 1.168 43.204 42.059 -0.038 0.000 1.232 96 L HN 0.755 nan 8.230 nan 0.000 0.413 97 K N 3.797 124.294 120.400 0.162 0.000 2.468 97 K HA 0.654 4.975 4.320 0.001 0.000 0.252 97 K C -1.688 174.947 176.600 0.057 0.000 0.932 97 K CA -0.741 55.593 56.287 0.079 0.000 0.794 97 K CB 2.082 34.640 32.500 0.097 0.000 1.241 97 K HN 0.396 nan 8.250 nan 0.000 0.428 98 V N 4.948 124.842 119.914 -0.034 0.000 2.408 98 V HA 0.215 4.336 4.120 0.001 0.000 0.267 98 V C -0.824 175.229 176.094 -0.069 0.000 1.047 98 V CA -0.392 61.913 62.300 0.009 0.000 0.937 98 V CB 0.012 31.838 31.823 0.005 0.000 0.999 98 V HN 0.611 nan 8.190 nan 0.000 0.472 99 Y N 7.617 127.925 120.300 0.014 0.000 2.326 99 Y HA 0.396 4.947 4.550 0.001 0.000 0.337 99 Y C -1.732 174.179 175.900 0.017 0.000 1.023 99 Y CA -2.298 55.806 58.100 0.007 0.000 1.143 99 Y CB 1.492 39.943 38.460 -0.015 0.000 1.183 99 Y HN 0.461 nan 8.280 nan 0.000 0.485 100 P HA 0.085 nan 4.420 nan 0.000 0.276 100 P C -1.014 176.367 177.300 0.135 0.000 1.244 100 P CA -0.403 62.762 63.100 0.109 0.000 0.801 100 P CB 0.792 32.532 31.700 0.068 0.000 1.006 101 N N 0.086 118.855 118.700 0.115 0.000 2.708 101 N HA -0.147 4.594 4.740 0.001 0.000 0.255 101 N C 0.687 176.291 175.510 0.156 0.000 1.046 101 N CA 0.094 53.217 53.050 0.122 0.000 0.715 101 N CB -0.926 37.625 38.487 0.106 0.000 0.895 101 N HN 0.429 nan 8.380 nan 0.000 0.545 102 M N -1.376 118.329 119.600 0.175 0.000 2.653 102 M HA 0.092 4.573 4.480 0.001 0.000 0.259 102 M C 0.460 176.987 176.300 0.378 0.000 1.244 102 M CA 1.042 56.486 55.300 0.238 0.000 1.163 102 M CB 0.099 32.756 32.600 0.095 0.000 1.309 102 M HN 0.090 nan 8.290 nan 0.000 0.509 103 T N 1.779 116.512 114.554 0.297 0.000 2.812 103 T HA 0.476 4.827 4.350 0.001 0.000 0.282 103 T C -0.228 174.581 174.700 0.181 0.000 0.990 103 T CA -0.363 61.919 62.100 0.303 0.000 0.960 103 T CB 2.665 71.721 68.868 0.314 0.000 0.948 103 T HN -0.176 nan 8.240 nan 0.000 0.438 104 V N 4.440 124.452 119.914 0.164 0.000 2.521 104 V HA 0.122 4.243 4.120 0.001 0.000 0.286 104 V C 1.140 177.204 176.094 -0.051 0.000 1.034 104 V CA 0.103 62.444 62.300 0.068 0.000 1.045 104 V CB 0.762 32.632 31.823 0.078 0.000 0.974 104 V HN 0.858 nan 8.190 nan 0.000 0.480 105 E N 2.419 122.588 120.200 -0.052 0.000 2.201 105 E HA 0.112 4.463 4.350 0.001 0.000 0.193 105 E C 0.752 177.288 176.600 -0.106 0.000 0.957 105 E CA 0.687 57.023 56.400 -0.107 0.000 0.858 105 E CB 0.783 30.452 29.700 -0.051 0.000 0.816 105 E HN 0.804 nan 8.360 nan 0.000 0.475 106 S N -0.944 114.720 115.700 -0.059 0.000 2.570 106 S HA 0.562 5.033 4.470 0.001 0.000 0.270 106 S C -0.572 174.013 174.600 -0.024 0.000 1.149 106 S CA -0.985 57.186 58.200 -0.048 0.000 0.837 106 S CB 1.605 64.784 63.200 -0.035 0.000 1.124 106 S HN 0.064 nan 8.310 nan 0.000 0.465 107 c N 1.302 119.889 118.600 -0.022 0.000 2.614 107 c HA 1.048 5.618 4.570 0.001 0.000 0.320 107 c C 0.510 174.600 174.090 0.001 0.000 1.200 107 c CA -0.106 56.219 56.329 -0.006 0.000 1.700 107 c CB 0.855 43.358 42.510 -0.012 0.000 2.275 107 c HN 1.262 nan 8.230 nan 0.000 0.492 108 A N 0.360 123.187 122.820 0.012 0.000 2.527 108 A HA 0.767 5.087 4.320 0.001 0.000 0.293 108 A C -1.171 176.428 177.584 0.025 0.000 1.117 108 A CA -0.311 51.736 52.037 0.017 0.000 0.723 108 A CB 0.679 19.691 19.000 0.019 0.000 1.313 108 A HN 0.888 nan 8.150 nan 0.000 0.411 109 c N 2.083 120.700 118.600 0.029 0.000 2.303 109 c HA 0.764 5.335 4.570 0.001 0.000 0.341 109 c C 0.492 174.612 174.090 0.051 0.000 1.244 109 c CA -0.559 55.794 56.329 0.039 0.000 1.765 109 c CB -0.863 41.671 42.510 0.039 0.000 2.379 109 c HN 0.744 nan 8.230 nan 0.000 0.530 110 R N 0.000 120.535 120.500 0.058 0.000 2.786 110 R HA 0.000 4.341 4.340 0.001 0.000 0.208 110 R CA 0.000 56.142 56.100 0.069 0.000 0.921 110 R CB 0.000 30.330 30.300 0.050 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535