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 3p56_1_C DATA FIRST_RESID 14 DATA SEQUENCE VHLRSATLRD AVPATLHLLP CEVAVDGPAP VGRFFTPAIR QGPEGLEVSF DATA SEQUENCE RGRCLRGEEV AVPPGLVGYV MVTXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXRFIGAT ANFSRFTLWG LETIPGPDAK VRGALTWPSL AAAIHAQ 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 14 V HA 0.000 nan 4.120 nan 0.000 0.244 14 V C 0.000 176.085 176.094 -0.015 0.000 1.182 14 V CA 0.000 62.293 62.300 -0.012 0.000 1.235 14 V CB 0.000 31.816 31.823 -0.012 0.000 1.184 15 H N 3.670 122.729 119.070 -0.017 0.000 3.086 15 H HA 0.978 5.534 4.556 -0.000 0.000 0.353 15 H C -2.151 173.162 175.328 -0.025 0.000 1.134 15 H CA -0.182 55.853 56.048 -0.022 0.000 1.248 15 H CB 1.795 31.546 29.762 -0.018 0.000 1.878 15 H HN 1.892 nan 8.280 nan 0.000 0.527 16 L N 3.137 124.339 121.223 -0.034 0.000 2.513 16 L HA 0.510 4.850 4.340 -0.000 0.000 0.261 16 L C 0.395 177.236 176.870 -0.048 0.000 0.945 16 L CA -0.771 54.045 54.840 -0.039 0.000 0.848 16 L CB 2.044 44.077 42.059 -0.044 0.000 1.334 16 L HN 1.145 nan 8.230 nan 0.000 0.407 17 R N 0.931 121.405 120.500 -0.042 0.000 2.822 17 R HA 0.213 4.553 4.340 -0.000 0.000 0.277 17 R C 0.799 177.063 176.300 -0.060 0.000 1.102 17 R CA 0.313 56.388 56.100 -0.043 0.000 1.207 17 R CB 0.142 30.424 30.300 -0.029 0.000 1.139 17 R HN 0.655 nan 8.270 nan 0.000 0.557 18 S N -0.877 114.791 115.700 -0.054 0.000 2.524 18 S HA 0.041 4.511 4.470 -0.000 0.000 0.216 18 S C 1.914 176.488 174.600 -0.043 0.000 0.987 18 S CA 0.013 58.175 58.200 -0.063 0.000 0.909 18 S CB 0.144 63.315 63.200 -0.050 0.000 0.781 18 S HN 0.711 nan 8.310 nan 0.000 0.521 19 A N 2.168 124.971 122.820 -0.027 0.000 1.933 19 A HA -0.015 4.305 4.320 -0.000 0.000 0.218 19 A C 2.304 179.884 177.584 -0.006 0.000 1.175 19 A CA 1.990 54.020 52.037 -0.012 0.000 0.628 19 A CB -1.459 17.536 19.000 -0.008 0.000 0.814 19 A HN 0.578 nan 8.150 nan 0.000 0.444 20 T N -0.367 114.178 114.554 -0.017 0.000 2.942 20 T HA 0.001 4.351 4.350 -0.000 0.000 0.265 20 T C 1.669 176.368 174.700 -0.001 0.000 1.062 20 T CA 1.176 63.272 62.100 -0.006 0.000 1.139 20 T CB -0.197 68.662 68.868 -0.015 0.000 0.883 20 T HN 0.219 nan 8.240 nan 0.000 0.468 21 L N 0.885 122.077 121.223 -0.052 0.000 2.217 21 L HA 0.113 4.453 4.340 -0.000 0.000 0.211 21 L C 2.974 179.883 176.870 0.065 0.000 1.107 21 L CA 1.216 56.001 54.840 -0.091 0.000 0.783 21 L CB -0.412 41.465 42.059 -0.303 0.000 0.919 21 L HN 0.212 nan 8.230 nan 0.000 0.442 22 R N -0.596 119.927 120.500 0.039 0.000 2.223 22 R HA 0.255 4.595 4.340 -0.000 0.000 0.198 22 R C 1.212 177.547 176.300 0.058 0.000 0.984 22 R CA 1.140 57.273 56.100 0.056 0.000 1.018 22 R CB -1.559 28.757 30.300 0.027 0.000 0.945 22 R HN 0.489 nan 8.270 nan 0.000 0.479 23 D N -0.221 120.210 120.400 0.052 0.000 2.670 23 D HA 0.661 5.301 4.640 -0.000 0.000 0.255 23 D C 0.227 176.563 176.300 0.060 0.000 1.286 23 D CA 0.264 54.293 54.000 0.048 0.000 0.830 23 D CB 0.371 41.190 40.800 0.032 0.000 1.065 23 D HN 0.800 nan 8.370 nan 0.000 0.486 24 A N 0.269 123.143 122.820 0.089 0.000 2.276 24 A HA 0.749 5.069 4.320 -0.000 0.000 0.300 24 A C 0.842 178.477 177.584 0.084 0.000 1.235 24 A CA 0.036 52.135 52.037 0.103 0.000 0.867 24 A CB 0.305 19.407 19.000 0.171 0.000 1.137 24 A HN 1.324 nan 8.150 nan 0.000 0.527 25 V N 3.271 123.228 119.914 0.071 0.000 2.843 25 V HA 0.451 4.571 4.120 -0.000 0.000 0.305 25 V C -1.979 174.156 176.094 0.067 0.000 1.065 25 V CA -1.579 60.756 62.300 0.060 0.000 1.116 25 V CB -0.310 31.544 31.823 0.051 0.000 0.968 25 V HN 0.756 nan 8.190 nan 0.000 0.487 26 P HA 0.480 nan 4.420 nan 0.000 0.269 26 P C -0.400 176.944 177.300 0.074 0.000 1.209 26 P CA 0.521 63.662 63.100 0.069 0.000 0.776 26 P CB 0.839 32.572 31.700 0.055 0.000 0.876 27 A N 1.576 124.451 122.820 0.092 0.000 2.423 27 A HA 0.721 5.041 4.320 -0.000 0.000 0.304 27 A C -0.705 176.879 177.584 0.000 0.000 1.104 27 A CA -0.427 51.641 52.037 0.052 0.000 0.757 27 A CB 0.992 20.025 19.000 0.055 0.000 1.313 27 A HN 0.425 nan 8.150 nan 0.000 0.423 28 T N 1.647 116.180 114.554 -0.034 0.000 2.758 28 T HA 0.593 4.943 4.350 -0.000 0.000 0.285 28 T C -0.802 173.793 174.700 -0.175 0.000 0.981 28 T CA -0.013 62.039 62.100 -0.080 0.000 0.965 28 T CB 0.340 69.219 68.868 0.020 0.000 0.927 28 T HN 0.370 nan 8.240 nan 0.000 0.448 29 L N 3.885 124.916 121.223 -0.321 0.000 2.386 29 L HA 0.492 4.832 4.340 -0.000 0.000 0.271 29 L C -0.314 176.373 176.870 -0.305 0.000 0.993 29 L CA -0.643 54.008 54.840 -0.315 0.000 0.819 29 L CB 1.708 43.461 42.059 -0.509 0.000 1.294 29 L HN 0.654 nan 8.230 nan 0.000 0.414 30 H N 3.623 122.743 119.070 0.083 0.000 2.589 30 H HA 0.411 4.967 4.556 -0.000 0.000 0.351 30 H C -1.251 174.176 175.328 0.165 0.000 1.074 30 H CA -0.801 55.394 56.048 0.245 0.000 1.203 30 H CB 2.870 32.706 29.762 0.122 0.000 1.558 30 H HN 0.292 nan 8.280 nan 0.000 0.522 31 L N 4.708 126.216 121.223 0.475 0.000 2.272 31 L HA 0.270 4.610 4.340 -0.000 0.000 0.284 31 L C -0.783 176.255 176.870 0.279 0.000 1.045 31 L CA -0.280 54.737 54.840 0.297 0.000 0.842 31 L CB 0.001 42.281 42.059 0.369 0.000 1.224 31 L HN 0.425 nan 8.230 nan 0.000 0.430 32 L N 6.984 128.236 121.223 0.048 0.000 2.397 32 L HA 0.362 4.702 4.340 -0.000 0.000 0.271 32 L C -1.039 175.842 176.870 0.017 0.000 1.148 32 L CA -1.137 53.671 54.840 -0.054 0.000 0.825 32 L CB 0.351 42.203 42.059 -0.345 0.000 1.117 32 L HN 0.507 nan 8.230 nan 0.000 0.456 33 P HA 0.035 nan 4.420 nan 0.000 0.253 33 P C -0.313 177.006 177.300 0.031 0.000 1.260 33 P CA -0.017 63.123 63.100 0.066 0.000 0.800 33 P CB -0.113 31.649 31.700 0.103 0.000 1.162 34 C N -2.257 117.037 119.300 -0.010 0.000 2.719 34 C HA 0.693 5.153 4.460 -0.000 0.000 0.327 34 C C -0.148 174.818 174.990 -0.041 0.000 1.238 34 C CA -1.261 57.756 59.018 -0.003 0.000 1.727 34 C CB 1.587 29.354 27.740 0.044 0.000 2.256 34 C HN 0.105 nan 8.230 nan 0.000 0.489 35 E N 0.485 120.677 120.200 -0.014 0.000 2.166 35 E HA 0.553 4.903 4.350 -0.000 0.000 0.275 35 E C -1.089 175.504 176.600 -0.012 0.000 0.941 35 E CA -0.479 55.905 56.400 -0.027 0.000 0.784 35 E CB 1.664 31.355 29.700 -0.015 0.000 1.115 35 E HN 0.662 nan 8.360 nan 0.000 0.399 36 V N 4.944 124.835 119.914 -0.037 0.000 2.180 36 V HA 0.146 4.266 4.120 -0.000 0.000 0.265 36 V C 1.312 177.396 176.094 -0.017 0.000 1.214 36 V CA 0.232 62.525 62.300 -0.011 0.000 1.130 36 V CB -0.237 31.568 31.823 -0.030 0.000 1.266 36 V HN 0.921 nan 8.190 nan 0.000 0.473 37 A N 3.334 126.149 122.820 -0.008 0.000 1.925 37 A HA -0.229 4.091 4.320 -0.000 0.000 0.244 37 A C 1.178 178.754 177.584 -0.015 0.000 1.963 37 A CA 2.495 54.525 52.037 -0.011 0.000 0.753 37 A CB -0.626 18.370 19.000 -0.006 0.000 0.842 37 A HN 0.626 nan 8.150 nan 0.000 0.530 38 V N 1.500 121.406 119.914 -0.014 0.000 2.394 38 V HA 0.310 4.430 4.120 -0.000 0.000 0.282 38 V C -0.655 175.427 176.094 -0.020 0.000 1.031 38 V CA -0.882 61.409 62.300 -0.015 0.000 0.881 38 V CB 1.435 33.251 31.823 -0.013 0.000 0.982 38 V HN 0.422 nan 8.190 nan 0.000 0.451 39 D N 3.148 123.536 120.400 -0.020 0.000 2.313 39 D HA 0.683 5.323 4.640 -0.000 0.000 0.247 39 D C 0.514 176.804 176.300 -0.017 0.000 1.094 39 D CA 0.578 54.564 54.000 -0.022 0.000 0.925 39 D CB 1.980 42.768 40.800 -0.020 0.000 1.188 39 D HN 0.896 nan 8.370 nan 0.000 0.430 40 G N 0.606 109.396 108.800 -0.017 0.000 2.352 40 G HA2 0.257 4.217 3.960 -0.000 0.000 0.283 40 G HA3 0.257 4.217 3.960 -0.000 0.000 0.283 40 G C -2.764 172.130 174.900 -0.009 0.000 1.308 40 G CA -0.981 44.113 45.100 -0.010 0.000 0.892 40 G HN 0.446 nan 8.290 nan 0.000 0.504 41 P HA 0.690 nan 4.420 nan 0.000 0.275 41 P C -0.453 176.851 177.300 0.006 0.000 1.227 41 P CA 0.092 63.196 63.100 0.007 0.000 0.781 41 P CB 1.524 33.233 31.700 0.015 0.000 0.906 42 A N 3.023 125.851 122.820 0.012 0.000 2.422 42 A HA 0.620 4.940 4.320 -0.000 0.000 0.302 42 A C -2.580 175.042 177.584 0.063 0.000 1.041 42 A CA -1.135 50.912 52.037 0.017 0.000 0.708 42 A CB 1.099 20.087 19.000 -0.019 0.000 1.257 42 A HN 0.488 nan 8.150 nan 0.000 0.414 43 P HA 0.282 nan 4.420 nan 0.000 0.225 43 P C 0.775 178.228 177.300 0.255 0.000 1.830 43 P CA -0.179 63.040 63.100 0.198 0.000 1.051 43 P CB 0.278 32.148 31.700 0.284 0.000 1.929 44 V N 1.696 121.704 119.914 0.158 0.000 2.295 44 V HA -0.165 3.955 4.120 -0.000 0.000 0.246 44 V C 2.569 178.776 176.094 0.189 0.000 1.049 44 V CA 2.520 64.915 62.300 0.160 0.000 1.024 44 V CB -1.458 30.420 31.823 0.090 0.000 0.648 44 V HN 0.482 nan 8.190 nan 0.000 0.447 45 G N -1.143 107.741 108.800 0.139 0.000 2.625 45 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.214 45 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.214 45 G C 1.693 176.629 174.900 0.060 0.000 1.132 45 G CA 0.443 45.603 45.100 0.100 0.000 0.782 45 G HN 0.429 nan 8.290 nan 0.000 0.538 46 R N -1.512 119.031 120.500 0.071 0.000 2.146 46 R HA 0.268 4.608 4.340 -0.000 0.000 0.206 46 R C 1.410 177.590 176.300 -0.201 0.000 1.049 46 R CA 0.375 56.426 56.100 -0.080 0.000 1.029 46 R CB 0.136 30.382 30.300 -0.091 0.000 0.949 46 R HN 0.398 nan 8.270 nan 0.000 0.471 47 F N -1.901 118.081 119.950 0.052 0.000 2.536 47 F HA 0.134 4.661 4.527 -0.000 0.000 0.278 47 F C 1.651 177.494 175.800 0.070 0.000 0.945 47 F CA -0.176 57.859 58.000 0.059 0.000 1.244 47 F CB -0.525 38.523 39.000 0.080 0.000 1.118 47 F HN -0.148 nan 8.300 nan 0.000 0.725 48 F N 1.424 121.455 119.950 0.135 0.000 2.098 48 F HA -0.137 4.390 4.527 -0.000 0.000 0.294 48 F C 2.452 178.209 175.800 -0.072 0.000 1.107 48 F CA 2.015 59.987 58.000 -0.047 0.000 1.234 48 F CB -0.764 38.117 39.000 -0.199 0.000 1.002 48 F HN -0.142 nan 8.300 nan 0.000 0.472 49 T N 1.267 115.865 114.554 0.073 0.000 2.652 49 T HA -0.117 4.233 4.350 -0.000 0.000 0.267 49 T C -0.526 174.161 174.700 -0.022 0.000 1.039 49 T CA 1.873 63.994 62.100 0.035 0.000 1.153 49 T CB -1.459 67.479 68.868 0.117 0.000 0.863 49 T HN 0.173 nan 8.240 nan 0.000 0.428 50 P HA 0.230 nan 4.420 nan 0.000 0.230 50 P C 0.967 178.232 177.300 -0.057 0.000 1.158 50 P CA 0.493 63.573 63.100 -0.032 0.000 0.769 50 P CB -0.143 31.536 31.700 -0.036 0.000 0.807 51 A N -0.081 122.677 122.820 -0.103 0.000 2.081 51 A HA 0.225 4.545 4.320 -0.000 0.000 0.214 51 A C 1.493 178.984 177.584 -0.155 0.000 1.158 51 A CA 0.378 52.336 52.037 -0.131 0.000 0.724 51 A CB -1.309 17.590 19.000 -0.168 0.000 0.826 51 A HN 0.206 nan 8.150 nan 0.000 0.463 52 I N 1.207 121.667 120.570 -0.184 0.000 2.742 52 I HA 0.411 4.581 4.170 -0.000 0.000 0.287 52 I C 0.344 176.460 176.117 -0.002 0.000 1.186 52 I CA 0.095 61.349 61.300 -0.076 0.000 1.417 52 I CB -0.686 37.312 38.000 -0.004 0.000 1.377 52 I HN 0.298 nan 8.210 nan 0.000 0.556 53 R N 5.362 125.879 120.500 0.028 0.000 2.439 53 R HA 0.421 4.761 4.340 -0.000 0.000 0.310 53 R C -0.683 175.633 176.300 0.027 0.000 0.955 53 R CA -0.579 55.534 56.100 0.021 0.000 0.853 53 R CB 1.651 31.959 30.300 0.014 0.000 1.171 53 R HN 0.939 nan 8.270 nan 0.000 0.449 54 Q N 1.157 120.966 119.800 0.015 0.000 2.281 54 Q HA 0.322 4.662 4.340 -0.000 0.000 0.267 54 Q C 0.424 176.423 176.000 -0.002 0.000 1.053 54 Q CA 0.162 55.967 55.803 0.003 0.000 0.905 54 Q CB 1.288 30.027 28.738 0.001 0.000 1.195 54 Q HN 0.730 nan 8.270 nan 0.000 0.398 55 G N 2.327 111.122 108.800 -0.009 0.000 3.140 55 G HA2 0.461 4.421 3.960 -0.000 0.000 0.271 55 G HA3 0.461 4.421 3.960 -0.000 0.000 0.271 55 G C -2.041 172.849 174.900 -0.017 0.000 1.370 55 G CA -0.956 44.139 45.100 -0.009 0.000 1.014 55 G HN 0.392 nan 8.290 nan 0.000 0.541 56 P HA 0.108 nan 4.420 nan 0.000 0.224 56 P C 0.296 177.581 177.300 -0.025 0.000 1.157 56 P CA 0.726 63.815 63.100 -0.018 0.000 0.799 56 P CB 0.459 32.152 31.700 -0.012 0.000 0.809 57 E N 0.925 121.109 120.200 -0.026 0.000 2.427 57 E HA 0.395 4.745 4.350 -0.000 0.000 0.259 57 E C 0.942 177.509 176.600 -0.054 0.000 1.267 57 E CA 0.021 56.401 56.400 -0.034 0.000 1.425 57 E CB -0.162 29.525 29.700 -0.021 0.000 1.482 57 E HN 0.162 nan 8.360 nan 0.000 0.460 58 G N 1.369 110.127 108.800 -0.070 0.000 2.527 58 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.268 58 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.268 58 G C -0.276 174.566 174.900 -0.097 0.000 1.175 58 G CA -0.249 44.786 45.100 -0.108 0.000 0.962 58 G HN 0.323 nan 8.290 nan 0.000 0.560 59 L N 0.622 121.752 121.223 -0.154 0.000 2.322 59 L HA 0.804 5.144 4.340 -0.000 0.000 0.269 59 L C 0.283 177.154 176.870 0.002 0.000 1.012 59 L CA -0.618 54.168 54.840 -0.090 0.000 0.815 59 L CB 1.976 43.950 42.059 -0.141 0.000 1.295 59 L HN 0.757 nan 8.230 nan 0.000 0.438 60 E N 1.288 121.569 120.200 0.134 0.000 2.274 60 E HA 0.719 5.069 4.350 -0.000 0.000 0.269 60 E C -1.680 175.028 176.600 0.179 0.000 0.891 60 E CA -0.326 56.197 56.400 0.206 0.000 0.784 60 E CB 2.200 31.960 29.700 0.101 0.000 1.225 60 E HN 0.500 nan 8.360 nan 0.000 0.412 61 V N 1.014 121.036 119.914 0.180 0.000 3.084 61 V HA 0.840 4.960 4.120 -0.000 0.000 0.311 61 V C -0.700 175.348 176.094 -0.076 0.000 1.311 61 V CA -0.381 61.822 62.300 -0.160 0.000 1.062 61 V CB 2.215 33.553 31.823 -0.808 0.000 1.113 61 V HN 0.587 nan 8.190 nan 0.000 0.468 62 S N -0.421 115.217 115.700 -0.103 0.000 2.533 62 S HA 0.839 5.309 4.470 -0.000 0.000 0.271 62 S C -1.365 173.351 174.600 0.194 0.000 1.143 62 S CA -0.337 57.898 58.200 0.059 0.000 0.891 62 S CB 1.759 64.983 63.200 0.039 0.000 1.105 62 S HN 1.997 nan 8.310 nan 0.000 0.468 63 F N 2.977 122.948 119.950 0.036 0.000 2.557 63 F HA 0.608 5.135 4.527 -0.000 0.000 0.316 63 F C 0.607 176.400 175.800 -0.012 0.000 1.141 63 F CA -0.534 57.477 58.000 0.018 0.000 0.922 63 F CB 1.385 40.376 39.000 -0.015 0.000 1.194 63 F HN 0.802 nan 8.300 nan 0.000 0.443 64 R N 4.021 124.186 120.500 -0.559 0.000 3.516 64 R HA -0.195 4.145 4.340 -0.000 0.000 0.271 64 R C 0.864 177.063 176.300 -0.169 0.000 1.098 64 R CA 0.975 56.814 56.100 -0.435 0.000 0.732 64 R CB -2.147 27.837 30.300 -0.527 0.000 1.152 64 R HN 1.632 nan 8.270 nan 0.000 0.455 65 G N -0.263 108.479 108.800 -0.096 0.000 2.143 65 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.248 65 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.248 65 G C 0.087 174.987 174.900 0.000 0.000 0.991 65 G CA 0.643 45.721 45.100 -0.036 0.000 0.689 65 G HN 0.428 nan 8.290 nan 0.000 0.522 66 R N -0.694 119.823 120.500 0.028 0.000 2.387 66 R HA 0.589 4.929 4.340 -0.000 0.000 0.314 66 R C 0.913 177.267 176.300 0.089 0.000 0.958 66 R CA -0.162 55.975 56.100 0.061 0.000 0.846 66 R CB 0.933 31.279 30.300 0.078 0.000 1.147 66 R HN 0.515 nan 8.270 nan 0.000 0.447 67 C N 4.856 124.204 119.300 0.080 0.000 2.648 67 C HA 0.390 4.850 4.460 -0.000 0.000 0.415 67 C C 0.396 175.468 174.990 0.136 0.000 1.366 67 C CA 0.048 59.122 59.018 0.094 0.000 1.756 67 C CB -0.963 26.821 27.740 0.073 0.000 2.549 67 C HN 0.647 nan 8.230 nan 0.000 0.597 68 L N 5.541 126.876 121.223 0.186 0.000 2.365 68 L HA 0.690 5.030 4.340 -0.000 0.000 0.273 68 L C -0.067 177.040 176.870 0.396 0.000 1.000 68 L CA -0.613 54.408 54.840 0.301 0.000 0.819 68 L CB 1.384 43.657 42.059 0.357 0.000 1.284 68 L HN 0.668 nan 8.230 nan 0.000 0.418 69 R N 1.841 122.535 120.500 0.322 0.000 2.343 69 R HA 0.602 4.942 4.340 -0.000 0.000 0.320 69 R C -0.123 176.186 176.300 0.015 0.000 0.956 69 R CA -0.567 55.635 56.100 0.169 0.000 0.836 69 R CB 1.768 32.111 30.300 0.071 0.000 1.151 69 R HN 0.802 nan 8.270 nan 0.000 0.450 70 G N 0.694 109.263 108.800 -0.386 0.000 2.441 70 G HA2 0.486 4.446 3.960 -0.000 0.000 0.334 70 G HA3 0.486 4.446 3.960 -0.000 0.000 0.334 70 G C -1.022 173.509 174.900 -0.615 0.000 1.161 70 G CA -0.238 44.231 45.100 -1.052 0.000 0.935 70 G HN 0.453 nan 8.290 nan 0.000 0.488 71 E N 0.227 120.070 120.200 -0.595 0.000 2.311 71 E HA 0.183 4.533 4.350 -0.000 0.000 0.281 71 E C -1.370 174.998 176.600 -0.388 0.000 0.905 71 E CA -0.600 55.576 56.400 -0.373 0.000 0.778 71 E CB 2.395 31.943 29.700 -0.253 0.000 1.240 71 E HN 0.358 nan 8.360 nan 0.000 0.410 72 E N 2.190 122.211 120.200 -0.299 0.000 2.265 72 E HA 0.190 4.540 4.350 -0.000 0.000 0.272 72 E C -1.178 175.240 176.600 -0.303 0.000 1.067 72 E CA -0.010 56.223 56.400 -0.279 0.000 0.900 72 E CB 0.943 30.540 29.700 -0.171 0.000 1.017 72 E HN 0.168 nan 8.360 nan 0.000 0.431 73 V N 4.147 123.776 119.914 -0.476 0.000 2.357 73 V HA 0.595 4.715 4.120 -0.000 0.000 0.284 73 V C 0.109 176.023 176.094 -0.299 0.000 1.018 73 V CA -0.782 61.237 62.300 -0.469 0.000 0.841 73 V CB 1.345 32.745 31.823 -0.706 0.000 0.991 73 V HN 0.814 nan 8.190 nan 0.000 0.437 74 A N 4.777 127.541 122.820 -0.095 0.000 2.316 74 A HA 0.703 5.023 4.320 -0.000 0.000 0.284 74 A C 0.005 177.647 177.584 0.097 0.000 1.115 74 A CA -0.428 51.621 52.037 0.021 0.000 0.812 74 A CB 0.856 19.855 19.000 -0.001 0.000 1.064 74 A HN 0.658 nan 8.150 nan 0.000 0.489 75 V N 3.598 123.588 119.914 0.127 0.000 2.694 75 V HA 0.064 4.184 4.120 -0.000 0.000 0.306 75 V C -1.717 174.407 176.094 0.049 0.000 1.054 75 V CA -0.457 61.900 62.300 0.095 0.000 1.161 75 V CB 0.078 31.891 31.823 -0.018 0.000 0.916 75 V HN 0.833 nan 8.190 nan 0.000 0.490 76 P HA 0.084 nan 4.420 nan 0.000 0.266 76 P C -2.452 174.854 177.300 0.010 0.000 1.193 76 P CA -0.790 62.331 63.100 0.036 0.000 0.770 76 P CB -0.329 31.399 31.700 0.046 0.000 0.836 77 P HA 0.004 nan 4.420 nan 0.000 0.263 77 P C 0.763 178.056 177.300 -0.011 0.000 1.195 77 P CA 0.914 64.011 63.100 -0.006 0.000 0.762 77 P CB 0.147 31.844 31.700 -0.006 0.000 0.799 78 G N 1.795 110.587 108.800 -0.014 0.000 2.141 78 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.242 78 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.242 78 G C -0.263 174.629 174.900 -0.014 0.000 0.982 78 G CA -0.111 44.981 45.100 -0.014 0.000 0.662 78 G HN 0.487 nan 8.290 nan 0.000 0.527 79 L N -1.267 119.942 121.223 -0.022 0.000 2.283 79 L HA 1.008 5.348 4.340 -0.000 0.000 0.259 79 L C 0.243 177.064 176.870 -0.081 0.000 1.027 79 L CA -0.954 53.868 54.840 -0.030 0.000 0.828 79 L CB 2.012 44.059 42.059 -0.020 0.000 1.380 79 L HN 0.439 nan 8.230 nan 0.000 0.425 80 V N -0.039 119.799 119.914 -0.128 0.000 2.808 80 V HA 0.799 4.919 4.120 -0.000 0.000 0.308 80 V C -0.025 175.730 176.094 -0.565 0.000 1.099 80 V CA -0.541 61.557 62.300 -0.337 0.000 0.920 80 V CB 1.944 33.566 31.823 -0.334 0.000 1.014 80 V HN 0.629 nan 8.190 nan 0.000 0.425 81 G N 2.376 110.621 108.800 -0.925 0.000 2.390 81 G HA2 0.586 4.546 3.960 -0.000 0.000 0.270 81 G HA3 0.586 4.546 3.960 -0.000 0.000 0.270 81 G C -1.118 173.029 174.900 -1.255 0.000 1.211 81 G CA -0.109 44.176 45.100 -1.358 0.000 0.842 81 G HN 0.675 nan 8.290 nan 0.000 0.519 82 Y N 0.294 120.395 120.300 -0.332 0.000 2.477 82 Y HA 0.450 5.000 4.550 0.000 0.000 0.347 82 Y C -0.138 175.841 175.900 0.132 0.000 0.981 82 Y CA -0.883 57.193 58.100 -0.041 0.000 1.033 82 Y CB 2.773 41.206 38.460 -0.045 0.000 1.245 82 Y HN 0.357 nan 8.280 nan 0.000 0.455 83 V N 4.621 124.725 119.914 0.317 0.000 2.334 83 V HA 0.407 4.527 4.120 -0.000 0.000 0.281 83 V C -0.316 175.864 176.094 0.145 0.000 1.016 83 V CA -0.614 61.814 62.300 0.215 0.000 0.832 83 V CB 0.809 32.736 31.823 0.174 0.000 0.999 83 V HN 0.741 nan 8.190 nan 0.000 0.439 84 M N 4.954 124.615 119.600 0.102 0.000 2.363 84 M HA 0.669 5.149 4.480 -0.000 0.000 0.343 84 M C -0.911 175.412 176.300 0.039 0.000 1.165 84 M CA -0.509 54.827 55.300 0.059 0.000 1.046 84 M CB 2.143 34.766 32.600 0.038 0.000 1.648 84 M HN 0.381 nan 8.290 nan 0.000 0.452 85 V N 1.678 121.608 119.914 0.028 0.000 2.638 85 V HA 0.461 4.581 4.120 -0.000 0.000 0.306 85 V C 0.002 176.103 176.094 0.011 0.000 1.052 85 V CA -0.851 61.460 62.300 0.019 0.000 0.885 85 V CB 2.008 33.843 31.823 0.020 0.000 0.999 85 V HN 0.905 nan 8.190 nan 0.000 0.424 119 F N -0.188 119.757 119.950 -0.008 0.000 2.588 119 F HA 0.915 5.442 4.527 -0.000 0.000 0.314 119 F C -0.027 175.767 175.800 -0.009 0.000 1.134 119 F CA -0.812 57.182 58.000 -0.010 0.000 0.961 119 F CB 1.166 40.160 39.000 -0.010 0.000 1.239 119 F HN 1.846 nan 8.300 nan 0.000 0.448 120 I N 2.346 122.908 120.570 -0.012 0.000 2.502 120 I HA 0.808 4.978 4.170 -0.000 0.000 0.276 120 I C 0.403 176.512 176.117 -0.013 0.000 1.057 120 I CA -0.740 60.554 61.300 -0.009 0.000 1.163 120 I CB 0.892 38.888 38.000 -0.008 0.000 1.288 120 I HN 1.737 nan 8.210 nan 0.000 0.479 121 G N 3.433 112.229 108.800 -0.006 0.000 2.483 121 G HA2 0.626 4.586 3.960 -0.000 0.000 0.248 121 G HA3 0.626 4.586 3.960 -0.000 0.000 0.248 121 G C 0.449 175.354 174.900 0.009 0.000 1.248 121 G CA 0.385 45.482 45.100 -0.005 0.000 0.838 121 G HN 2.024 nan 8.290 nan 0.000 0.566 122 A N 2.126 124.950 122.820 0.007 0.000 2.415 122 A HA 0.474 4.794 4.320 -0.000 0.000 0.309 122 A C 1.550 179.180 177.584 0.076 0.000 1.356 122 A CA 0.183 52.250 52.037 0.049 0.000 0.998 122 A CB 0.017 19.034 19.000 0.028 0.000 1.145 122 A HN 0.957 nan 8.150 nan 0.000 0.545 123 T N -0.052 114.551 114.554 0.081 0.000 2.904 123 T HA 0.366 4.716 4.350 -0.000 0.000 0.267 123 T C 0.786 175.543 174.700 0.094 0.000 1.059 123 T CA 1.103 63.247 62.100 0.074 0.000 1.137 123 T CB -0.158 68.744 68.868 0.057 0.000 0.879 123 T HN 1.479 nan 8.240 nan 0.000 0.467 124 A N 0.094 122.995 122.820 0.135 0.000 2.602 124 A HA 0.783 5.103 4.320 -0.000 0.000 0.290 124 A C -0.963 176.740 177.584 0.199 0.000 1.114 124 A CA -0.430 51.696 52.037 0.148 0.000 0.683 124 A CB 0.455 19.531 19.000 0.127 0.000 1.281 124 A HN 0.747 nan 8.150 nan 0.000 0.416 125 N N -0.425 118.358 118.700 0.137 0.000 2.235 125 N HA 0.841 5.581 4.740 -0.000 0.000 0.293 125 N C -0.915 174.623 175.510 0.046 0.000 1.083 125 N CA -0.087 52.943 53.050 -0.034 0.000 0.801 125 N CB 1.593 40.009 38.487 -0.118 0.000 1.559 125 N HN 1.716 nan 8.380 nan 0.000 0.472 126 F N -1.168 118.666 119.950 -0.193 0.000 2.629 126 F HA 0.767 5.294 4.527 -0.000 0.000 0.316 126 F C 1.045 176.778 175.800 -0.112 0.000 1.081 126 F CA -0.520 57.416 58.000 -0.107 0.000 0.954 126 F CB 1.921 40.892 39.000 -0.048 0.000 1.337 126 F HN 0.421 nan 8.300 nan 0.000 0.474 127 S N -0.249 115.517 115.700 0.109 0.000 2.524 127 S HA 0.383 4.853 4.470 -0.000 0.000 0.222 127 S C 0.128 174.817 174.600 0.147 0.000 1.040 127 S CA -0.118 58.098 58.200 0.028 0.000 0.915 127 S CB -0.031 63.176 63.200 0.012 0.000 0.831 127 S HN 0.929 nan 8.310 nan 0.000 0.492 128 R N 0.005 120.691 120.500 0.310 0.000 2.692 128 R HA 0.640 4.980 4.340 -0.000 0.000 0.269 128 R C -1.789 174.698 176.300 0.311 0.000 1.030 128 R CA -0.996 55.265 56.100 0.270 0.000 0.882 128 R CB 0.657 30.999 30.300 0.069 0.000 1.250 128 R HN 0.321 nan 8.270 nan 0.000 0.465 129 F N -1.328 118.641 119.950 0.031 0.000 2.588 129 F HA 0.559 5.086 4.527 -0.000 0.000 0.310 129 F C -1.079 174.674 175.800 -0.078 0.000 1.082 129 F CA -0.987 56.949 58.000 -0.107 0.000 0.929 129 F CB 2.329 41.236 39.000 -0.157 0.000 1.254 129 F HN 0.425 nan 8.300 nan 0.000 0.455 130 T N 4.694 119.192 114.554 -0.093 0.000 2.737 130 T HA 0.381 4.731 4.350 -0.000 0.000 0.296 130 T C -0.497 174.159 174.700 -0.074 0.000 0.922 130 T CA -0.229 61.793 62.100 -0.130 0.000 1.079 130 T CB 0.710 69.683 68.868 0.175 0.000 0.892 130 T HN 0.681 nan 8.240 nan 0.000 0.514 131 L N 4.777 125.771 121.223 -0.382 0.000 2.276 131 L HA 0.605 4.945 4.340 -0.000 0.000 0.286 131 L C -1.402 175.297 176.870 -0.284 0.000 1.061 131 L CA -0.455 54.288 54.840 -0.162 0.000 0.807 131 L CB 0.285 42.213 42.059 -0.219 0.000 1.177 131 L HN 0.634 nan 8.230 nan 0.000 0.429 132 W N 3.794 125.153 121.300 0.099 0.000 2.627 132 W HA 0.779 5.439 4.660 -0.000 0.000 0.339 132 W C 0.291 176.853 176.519 0.071 0.000 1.058 132 W CA -0.555 56.849 57.345 0.098 0.000 1.223 132 W CB 2.094 31.637 29.460 0.139 0.000 1.389 132 W HN 0.755 nan 8.180 nan 0.000 0.541 133 G N 1.589 110.561 108.800 0.287 0.000 2.563 133 G HA2 0.601 4.561 3.960 -0.000 0.000 0.302 133 G HA3 0.601 4.561 3.960 -0.000 0.000 0.302 133 G C -2.112 172.901 174.900 0.189 0.000 1.301 133 G CA -1.219 43.991 45.100 0.183 0.000 0.965 133 G HN 0.564 nan 8.290 nan 0.000 0.480 134 L N 1.406 122.712 121.223 0.138 0.000 2.361 134 L HA 0.261 4.601 4.340 -0.000 0.000 0.278 134 L C 1.375 178.305 176.870 0.099 0.000 1.113 134 L CA 0.269 55.181 54.840 0.121 0.000 0.849 134 L CB 0.339 42.454 42.059 0.094 0.000 1.155 134 L HN 1.009 nan 8.230 nan 0.000 0.452 135 E N 1.029 121.290 120.200 0.102 0.000 5.006 135 E HA -0.332 4.018 4.350 -0.000 0.000 0.214 135 E C 0.361 177.003 176.600 0.070 0.000 0.970 135 E CA 1.623 58.071 56.400 0.079 0.000 1.705 135 E CB -0.987 28.748 29.700 0.059 0.000 1.789 135 E HN 0.890 nan 8.360 nan 0.000 0.384 136 T N -0.644 113.950 114.554 0.067 0.000 2.916 136 T HA 0.732 5.082 4.350 -0.000 0.000 0.305 136 T C 0.102 174.830 174.700 0.047 0.000 1.119 136 T CA 0.034 62.163 62.100 0.048 0.000 1.008 136 T CB 0.971 69.860 68.868 0.034 0.000 1.129 136 T HN 0.556 nan 8.240 nan 0.000 0.480 137 I N 1.985 122.567 120.570 0.020 0.000 2.815 137 I HA 0.528 4.698 4.170 -0.000 0.000 0.291 137 I C -1.950 174.168 176.117 0.002 0.000 1.209 137 I CA -1.595 59.701 61.300 -0.007 0.000 1.431 137 I CB -0.713 37.257 38.000 -0.050 0.000 1.351 137 I HN 0.643 nan 8.210 nan 0.000 0.585 138 P HA 0.351 nan 4.420 nan 0.000 0.267 138 P C 0.664 177.965 177.300 0.001 0.000 1.209 138 P CA 0.494 63.603 63.100 0.015 0.000 0.763 138 P CB 0.330 32.047 31.700 0.028 0.000 0.816 139 G N 4.706 113.511 108.800 0.009 0.000 2.732 139 G HA2 0.048 4.008 3.960 -0.000 0.000 0.244 139 G HA3 0.048 4.008 3.960 -0.000 0.000 0.244 139 G C -1.468 173.435 174.900 0.005 0.000 1.226 139 G CA -0.820 44.283 45.100 0.005 0.000 0.860 139 G HN 0.322 nan 8.290 nan 0.000 0.583 140 P HA 0.092 nan 4.420 nan 0.000 0.219 140 P C 1.065 178.374 177.300 0.015 0.000 1.150 140 P CA 1.744 64.847 63.100 0.005 0.000 0.814 140 P CB 0.048 31.749 31.700 0.002 0.000 0.787 141 D N -0.774 119.635 120.400 0.016 0.000 2.881 141 D HA 0.499 5.139 4.640 -0.000 0.000 0.240 141 D C 0.587 176.902 176.300 0.025 0.000 1.249 141 D CA -0.153 53.859 54.000 0.021 0.000 0.839 141 D CB -0.704 40.107 40.800 0.018 0.000 1.042 141 D HN 0.254 nan 8.370 nan 0.000 0.475 142 A N -0.194 122.643 122.820 0.029 0.000 2.286 142 A HA 0.536 4.856 4.320 -0.000 0.000 0.286 142 A C 1.512 179.121 177.584 0.042 0.000 1.097 142 A CA -0.390 51.668 52.037 0.035 0.000 0.821 142 A CB 0.771 19.794 19.000 0.039 0.000 1.076 142 A HN 0.257 nan 8.150 nan 0.000 0.490 143 K N 0.425 120.849 120.400 0.041 0.000 2.211 143 K HA -0.076 4.244 4.320 -0.000 0.000 0.203 143 K C 1.684 178.315 176.600 0.053 0.000 1.050 143 K CA 1.308 57.618 56.287 0.038 0.000 0.945 143 K CB -0.223 32.293 32.500 0.028 0.000 0.732 143 K HN 0.534 nan 8.250 nan 0.000 0.451 144 V N 1.228 121.186 119.914 0.074 0.000 2.379 144 V HA -0.188 3.932 4.120 -0.000 0.000 0.245 144 V C 2.119 178.287 176.094 0.123 0.000 1.044 144 V CA 1.487 63.855 62.300 0.113 0.000 1.036 144 V CB -0.471 31.450 31.823 0.163 0.000 0.664 144 V HN 0.264 nan 8.190 nan 0.000 0.453 145 R N 0.566 121.122 120.500 0.094 0.000 2.115 145 R HA -0.052 4.288 4.340 -0.000 0.000 0.230 145 R C 2.458 178.808 176.300 0.083 0.000 1.111 145 R CA 1.323 57.472 56.100 0.081 0.000 0.976 145 R CB -0.713 29.617 30.300 0.050 0.000 0.870 145 R HN 0.587 nan 8.270 nan 0.000 0.445 146 G N 1.075 109.921 108.800 0.075 0.000 2.402 146 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.216 146 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.216 146 G C 1.556 176.520 174.900 0.106 0.000 1.162 146 G CA 0.659 45.806 45.100 0.079 0.000 0.777 146 G HN 0.379 nan 8.290 nan 0.000 0.539 147 A N 0.334 123.212 122.820 0.097 0.000 2.067 147 A HA 0.174 4.494 4.320 -0.000 0.000 0.219 147 A C 2.326 180.018 177.584 0.180 0.000 1.158 147 A CA 0.966 53.069 52.037 0.109 0.000 0.661 147 A CB -0.269 18.764 19.000 0.055 0.000 0.801 147 A HN 0.362 nan 8.150 nan 0.000 0.452 148 L N -1.105 120.214 121.223 0.160 0.000 2.240 148 L HA -0.015 4.325 4.340 -0.000 0.000 0.211 148 L C 2.919 179.878 176.870 0.149 0.000 1.106 148 L CA 1.351 56.287 54.840 0.160 0.000 0.793 148 L CB -0.715 41.432 42.059 0.148 0.000 0.927 148 L HN 0.487 nan 8.230 nan 0.000 0.446 149 T N -1.645 112.998 114.554 0.149 0.000 3.085 149 T HA -0.230 4.120 4.350 -0.000 0.000 0.263 149 T C 1.665 176.457 174.700 0.154 0.000 1.127 149 T CA 0.499 62.672 62.100 0.122 0.000 1.103 149 T CB -0.471 68.459 68.868 0.103 0.000 0.921 149 T HN 0.438 nan 8.240 nan 0.000 0.510 150 W N 2.248 123.566 121.300 0.032 0.000 2.332 150 W HA -0.116 4.544 4.660 -0.000 0.000 0.321 150 W C -1.724 174.816 176.519 0.035 0.000 1.219 150 W CA 1.717 59.082 57.345 0.033 0.000 1.277 150 W CB -1.113 28.367 29.460 0.034 0.000 1.161 150 W HN 0.235 nan 8.180 nan 0.000 0.476 151 P HA -0.188 nan 4.420 nan 0.000 0.218 151 P C 2.116 179.262 177.300 -0.258 0.000 1.148 151 P CA 2.572 65.489 63.100 -0.306 0.000 0.822 151 P CB -0.384 31.271 31.700 -0.074 0.000 0.784 152 S N -1.227 114.383 115.700 -0.150 0.000 2.383 152 S HA -0.120 4.350 4.470 -0.000 0.000 0.227 152 S C 1.738 176.250 174.600 -0.147 0.000 1.026 152 S CA 0.797 58.932 58.200 -0.109 0.000 0.981 152 S CB -0.871 62.300 63.200 -0.049 0.000 0.818 152 S HN -0.026 nan 8.310 nan 0.000 0.472 153 L N 1.513 122.619 121.223 -0.194 0.000 2.072 153 L HA 0.286 4.626 4.340 -0.000 0.000 0.205 153 L C 2.504 179.161 176.870 -0.355 0.000 1.079 153 L CA 1.760 56.477 54.840 -0.205 0.000 0.752 153 L CB -0.911 41.080 42.059 -0.113 0.000 0.906 153 L HN 0.318 nan 8.230 nan 0.000 0.436 154 A N -0.653 121.760 122.820 -0.679 0.000 2.070 154 A HA -0.043 4.277 4.320 -0.000 0.000 0.220 154 A C 2.356 179.780 177.584 -0.267 0.000 1.159 154 A CA 1.366 52.984 52.037 -0.699 0.000 0.656 154 A CB -0.906 17.371 19.000 -1.205 0.000 0.800 154 A HN 0.521 nan 8.150 nan 0.000 0.453 155 A N -0.600 122.087 122.820 -0.222 0.000 2.014 155 A HA 0.296 4.616 4.320 -0.000 0.000 0.218 155 A C 2.222 179.760 177.584 -0.077 0.000 1.163 155 A CA 1.668 53.636 52.037 -0.115 0.000 0.652 155 A CB -0.477 18.462 19.000 -0.101 0.000 0.808 155 A HN 0.974 nan 8.150 nan 0.000 0.449 156 A N -0.951 121.810 122.820 -0.098 0.000 2.169 156 A HA 0.360 4.680 4.320 -0.000 0.000 0.210 156 A C 1.854 179.385 177.584 -0.089 0.000 1.168 156 A CA 0.410 52.401 52.037 -0.076 0.000 0.813 156 A CB -0.269 18.690 19.000 -0.070 0.000 0.861 156 A HN 0.400 nan 8.150 nan 0.000 0.481 157 I N -0.768 119.723 120.570 -0.133 0.000 2.193 157 I HA -0.152 4.018 4.170 -0.000 0.000 0.240 157 I C 1.510 177.465 176.117 -0.271 0.000 1.084 157 I CA 0.959 62.133 61.300 -0.210 0.000 1.365 157 I CB -0.313 37.524 38.000 -0.273 0.000 1.064 157 I HN 0.345 nan 8.210 nan 0.000 0.410 158 H N 1.295 120.327 119.070 -0.064 0.000 2.592 158 H HA 0.377 4.933 4.556 -0.000 0.000 0.291 158 H C 0.642 175.949 175.328 -0.036 0.000 1.052 158 H CA -0.033 55.993 56.048 -0.037 0.000 1.175 158 H CB -0.327 29.415 29.762 -0.033 0.000 1.378 158 H HN 0.235 nan 8.280 nan 0.000 0.576 159 A N 1.259 124.089 122.820 0.017 0.000 2.445 159 A HA 0.156 4.476 4.320 -0.000 0.000 0.242 159 A C 0.638 178.224 177.584 0.004 0.000 1.075 159 A CA -0.302 51.737 52.037 0.004 0.000 0.777 159 A CB 0.662 19.651 19.000 -0.018 0.000 1.013 159 A HN 0.399 nan 8.150 nan 0.000 0.493 160 Q N 0.000 119.803 119.800 0.005 0.000 2.315 160 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 160 Q CA 0.000 55.805 55.803 0.004 0.000 1.022 160 Q CB 0.000 28.741 28.738 0.005 0.000 1.108 160 Q HN 0.000 nan 8.270 nan 0.000 0.481