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 2wh3_1_J DATA FIRST_RESID 3 DATA SEQUENCE KIRIKLRGFD HKTLDASAQK IVEAARRSGA QVSGPIPLPT RVRRFTVIRG DATA SEQUENCE PFKHKDSREH FELRTHNRLV DIINPNRKTI EQLMTLDLPT GVEIEIKTV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.601 176.600 0.002 0.000 0.988 3 K CA 0.000 56.288 56.287 0.002 0.000 0.838 3 K CB 0.000 32.501 32.500 0.001 0.000 1.064 4 I N 2.243 122.814 120.570 0.002 0.000 2.468 4 I HA 0.335 4.505 4.170 0.000 0.000 0.285 4 I C -0.749 175.369 176.117 0.003 0.000 1.039 4 I CA -0.862 60.439 61.300 0.002 0.000 1.074 4 I CB 1.846 39.847 38.000 0.001 0.000 1.228 4 I HN 0.002 nan 8.210 nan 0.000 0.436 5 R N 7.403 127.905 120.500 0.003 0.000 2.254 5 R HA 0.684 5.024 4.340 0.000 0.000 0.318 5 R C -0.863 175.440 176.300 0.004 0.000 1.031 5 R CA -0.374 55.729 56.100 0.004 0.000 0.905 5 R CB 1.048 31.351 30.300 0.005 0.000 1.050 5 R HN 0.722 nan 8.270 nan 0.000 0.456 6 I N 0.741 121.314 120.570 0.005 0.000 2.545 6 I HA 0.544 4.714 4.170 0.000 0.000 0.292 6 I C -1.134 174.988 176.117 0.007 0.000 1.040 6 I CA -0.998 60.305 61.300 0.005 0.000 1.068 6 I CB 2.178 40.180 38.000 0.003 0.000 1.251 6 I HN 0.338 nan 8.210 nan 0.000 0.424 7 K N 7.362 127.765 120.400 0.006 0.000 2.274 7 K HA 0.570 4.890 4.320 0.000 0.000 0.262 7 K C -1.076 175.527 176.600 0.006 0.000 0.961 7 K CA -0.503 55.790 56.287 0.009 0.000 0.833 7 K CB 2.472 34.978 32.500 0.010 0.000 1.102 7 K HN 0.720 nan 8.250 nan 0.000 0.436 8 L N 4.454 125.684 121.223 0.012 0.000 2.445 8 L HA 0.391 4.731 4.340 0.000 0.000 0.252 8 L C 0.027 176.905 176.870 0.014 0.000 1.105 8 L CA -0.477 54.367 54.840 0.007 0.000 0.943 8 L CB 0.651 42.717 42.059 0.012 0.000 1.277 8 L HN 0.267 nan 8.230 nan 0.000 0.465 9 R N 1.837 122.336 120.500 -0.001 0.000 2.308 9 R HA 0.509 4.849 4.340 0.000 0.000 0.325 9 R C 0.352 176.618 176.300 -0.058 0.000 1.161 9 R CA -0.259 55.843 56.100 0.004 0.000 1.022 9 R CB 1.095 31.400 30.300 0.008 0.000 1.091 9 R HN 0.549 nan 8.270 nan 0.000 0.497 10 G N 0.672 109.452 108.800 -0.033 0.000 2.714 10 G HA2 0.422 4.382 3.960 0.000 0.000 0.292 10 G HA3 0.422 4.382 3.960 0.000 0.000 0.292 10 G C -0.017 174.863 174.900 -0.032 0.000 1.308 10 G CA -0.730 44.288 45.100 -0.136 0.000 0.964 10 G HN 0.438 nan 8.290 nan 0.000 0.484 11 F N -1.000 118.849 119.950 -0.167 0.000 2.220 11 F HA 0.147 4.674 4.527 0.000 0.000 0.290 11 F C 1.180 176.614 175.800 -0.610 0.000 1.080 11 F CA -0.072 57.744 58.000 -0.308 0.000 1.318 11 F CB 0.587 39.477 39.000 -0.183 0.000 1.063 11 F HN 0.226 nan 8.300 nan 0.000 0.498 12 D N -0.346 119.962 120.400 -0.153 0.000 2.225 12 D HA 0.041 4.681 4.640 0.000 0.000 0.249 12 D C 0.658 176.955 176.300 -0.005 0.000 1.052 12 D CA -0.234 53.668 54.000 -0.163 0.000 0.909 12 D CB 0.826 41.629 40.800 0.004 0.000 1.186 12 D HN 0.395 nan 8.370 nan 0.000 0.431 13 H N 1.063 120.171 119.070 0.062 0.000 2.525 13 H HA 0.220 4.776 4.556 0.000 0.000 0.275 13 H C 0.722 176.101 175.328 0.085 0.000 0.984 13 H CA -0.202 55.957 56.048 0.186 0.000 1.264 13 H CB 0.402 30.358 29.762 0.323 0.000 1.432 13 H HN 0.195 nan 8.280 nan 0.000 0.549 14 K N 1.558 122.158 120.400 0.333 0.000 2.643 14 K HA -0.031 4.289 4.320 0.000 0.000 0.193 14 K C 0.911 177.548 176.600 0.062 0.000 1.027 14 K CA 1.171 57.513 56.287 0.091 0.000 1.033 14 K CB 0.192 32.760 32.500 0.112 0.000 0.827 14 K HN 0.585 nan 8.250 nan 0.000 0.500 15 T N -4.329 110.270 114.554 0.075 0.000 3.009 15 T HA 0.190 4.540 4.350 0.000 0.000 0.267 15 T C 1.447 176.168 174.700 0.035 0.000 0.942 15 T CA -0.383 61.740 62.100 0.038 0.000 0.883 15 T CB 0.116 68.998 68.868 0.023 0.000 1.192 15 T HN -0.002 nan 8.240 nan 0.000 0.524 16 L N 0.537 121.798 121.223 0.064 0.000 2.269 16 L HA 0.359 4.699 4.340 0.000 0.000 0.200 16 L C 0.993 177.889 176.870 0.044 0.000 1.069 16 L CA 0.683 55.558 54.840 0.059 0.000 0.804 16 L CB -0.341 41.776 42.059 0.097 0.000 0.987 16 L HN 0.136 nan 8.230 nan 0.000 0.468 17 D N 0.502 120.929 120.400 0.044 0.000 2.490 17 D HA 0.164 4.804 4.640 0.000 0.000 0.255 17 D C 0.885 177.181 176.300 -0.007 0.000 1.248 17 D CA 0.407 54.412 54.000 0.008 0.000 0.887 17 D CB 0.428 41.211 40.800 -0.029 0.000 0.978 17 D HN 0.291 nan 8.370 nan 0.000 0.491 18 A N -1.000 121.822 122.820 0.004 0.000 2.414 18 A HA 0.037 4.357 4.320 0.000 0.000 0.165 18 A C 1.747 179.332 177.584 0.002 0.000 1.718 18 A CA 0.240 52.276 52.037 -0.001 0.000 1.268 18 A CB -0.032 18.967 19.000 -0.003 0.000 1.547 18 A HN 0.184 nan 8.150 nan 0.000 0.462 19 S N -0.353 115.350 115.700 0.006 0.000 2.492 19 S HA 0.464 4.934 4.470 0.000 0.000 0.218 19 S C 1.773 176.375 174.600 0.004 0.000 1.016 19 S CA 1.053 59.255 58.200 0.003 0.000 0.916 19 S CB 0.201 63.403 63.200 0.002 0.000 0.791 19 S HN 0.945 nan 8.310 nan 0.000 0.513 20 A N 1.986 124.811 122.820 0.009 0.000 1.859 20 A HA 0.163 4.483 4.320 0.000 0.000 0.212 20 A C 2.179 179.766 177.584 0.005 0.000 1.238 20 A CA 0.984 53.027 52.037 0.009 0.000 0.613 20 A CB -0.987 18.022 19.000 0.015 0.000 0.904 20 A HN 0.509 nan 8.150 nan 0.000 0.457 21 Q N -0.580 119.222 119.800 0.003 0.000 2.443 21 Q HA -0.196 4.144 4.340 0.000 0.000 0.213 21 Q C 1.893 177.892 176.000 -0.001 0.000 0.982 21 Q CA 1.446 57.249 55.803 -0.000 0.000 0.894 21 Q CB 0.024 28.760 28.738 -0.003 0.000 0.947 21 Q HN 0.497 nan 8.270 nan 0.000 0.480 22 K N 0.687 121.086 120.400 -0.001 0.000 2.128 22 K HA -0.019 4.301 4.320 0.000 0.000 0.202 22 K C 1.752 178.351 176.600 -0.001 0.000 1.050 22 K CA 0.716 57.002 56.287 -0.002 0.000 0.966 22 K CB -0.122 32.377 32.500 -0.002 0.000 0.759 22 K HN 0.302 nan 8.250 nan 0.000 0.454 23 I N 1.286 121.856 120.570 -0.000 0.000 2.546 23 I HA -0.195 3.975 4.170 0.000 0.000 0.255 23 I C 2.136 178.253 176.117 -0.000 0.000 1.163 23 I CA 0.255 61.554 61.300 -0.001 0.000 1.457 23 I CB -0.012 37.987 38.000 -0.000 0.000 1.092 23 I HN -0.132 nan 8.210 nan 0.000 0.434 24 V N 1.057 120.971 119.914 0.000 0.000 2.220 24 V HA -0.297 3.823 4.120 0.000 0.000 0.242 24 V C 1.833 177.927 176.094 -0.000 0.000 1.041 24 V CA 1.885 64.185 62.300 0.000 0.000 0.990 24 V CB -0.616 31.208 31.823 0.000 0.000 0.634 24 V HN 0.407 nan 8.190 nan 0.000 0.452 25 E N 0.180 120.380 120.200 -0.001 0.000 2.461 25 E HA 0.082 4.432 4.350 0.000 0.000 0.196 25 E C 1.413 178.013 176.600 -0.001 0.000 1.129 25 E CA 0.494 56.894 56.400 -0.001 0.000 0.902 25 E CB -0.154 29.545 29.700 -0.002 0.000 0.963 25 E HN 0.574 nan 8.360 nan 0.000 0.503 26 A N 0.086 122.905 122.820 -0.001 0.000 2.348 26 A HA 0.441 4.761 4.320 0.000 0.000 0.224 26 A C 1.606 179.189 177.584 -0.001 0.000 1.227 26 A CA 0.578 52.614 52.037 -0.002 0.000 0.885 26 A CB 0.442 19.441 19.000 -0.002 0.000 0.933 26 A HN 0.253 nan 8.150 nan 0.000 0.506 27 A N -1.112 121.708 122.820 -0.001 0.000 2.167 27 A HA 0.270 4.590 4.320 0.000 0.000 0.184 27 A C 1.769 179.353 177.584 -0.001 0.000 1.675 27 A CA 0.328 52.365 52.037 -0.001 0.000 1.215 27 A CB -0.037 18.963 19.000 -0.001 0.000 1.427 27 A HN 0.251 nan 8.150 nan 0.000 0.457 28 R N 0.284 120.783 120.500 -0.001 0.000 2.083 28 R HA -0.118 4.222 4.340 0.000 0.000 0.237 28 R C 2.303 178.603 176.300 -0.001 0.000 1.137 28 R CA 1.827 57.927 56.100 -0.001 0.000 0.951 28 R CB -0.183 30.116 30.300 -0.001 0.000 0.851 28 R HN 0.492 nan 8.270 nan 0.000 0.434 29 R N 0.865 121.364 120.500 -0.001 0.000 2.275 29 R HA -0.016 4.324 4.340 0.000 0.000 0.199 29 R C 0.172 176.471 176.300 -0.001 0.000 0.989 29 R CA 1.176 57.276 56.100 -0.001 0.000 1.016 29 R CB 0.300 30.600 30.300 -0.001 0.000 0.918 29 R HN 0.123 nan 8.270 nan 0.000 0.473 30 S N -0.696 115.003 115.700 -0.001 0.000 2.460 30 S HA 0.547 5.017 4.470 0.000 0.000 0.211 30 S C 0.165 174.765 174.600 -0.001 0.000 1.312 30 S CA -0.163 58.036 58.200 -0.001 0.000 1.256 30 S CB 1.084 64.284 63.200 -0.001 0.000 1.086 30 S HN 0.533 nan 8.310 nan 0.000 0.507 31 G N 1.053 109.853 108.800 -0.001 0.000 2.250 31 G HA2 0.395 4.355 3.960 0.000 0.000 0.252 31 G HA3 0.395 4.355 3.960 0.000 0.000 0.252 31 G C -0.216 174.684 174.900 -0.000 0.000 1.325 31 G CA -0.429 44.671 45.100 -0.000 0.000 1.091 31 G HN 1.241 nan 8.290 nan 0.000 0.476 32 A N -0.041 122.779 122.820 -0.000 0.000 2.507 32 A HA 0.518 4.838 4.320 0.000 0.000 0.235 32 A C 0.990 178.574 177.584 -0.000 0.000 1.070 32 A CA 1.263 53.300 52.037 -0.000 0.000 0.768 32 A CB -0.234 18.767 19.000 0.000 0.000 1.011 32 A HN 0.827 nan 8.150 nan 0.000 0.502 33 Q N -0.846 118.954 119.800 -0.000 0.000 2.841 33 Q HA 0.419 4.759 4.340 0.000 0.000 0.198 33 Q C -0.377 175.623 176.000 0.000 0.000 1.135 33 Q CA -0.003 55.800 55.803 0.000 0.000 1.167 33 Q CB 0.195 28.933 28.738 0.000 0.000 1.288 33 Q HN 0.545 nan 8.270 nan 0.000 0.670 34 V N -0.660 119.254 119.914 0.000 0.000 3.188 34 V HA 0.306 4.426 4.120 0.000 0.000 0.305 34 V C -1.030 175.064 176.094 0.001 0.000 1.232 34 V CA -1.007 61.294 62.300 0.001 0.000 1.043 34 V CB 2.252 34.076 31.823 0.001 0.000 1.068 34 V HN 0.895 nan 8.190 nan 0.000 0.439 35 S N 0.832 116.533 115.700 0.002 0.000 2.429 35 S HA 0.676 5.146 4.470 0.000 0.000 0.302 35 S C 0.446 175.047 174.600 0.002 0.000 1.115 35 S CA -0.017 58.184 58.200 0.002 0.000 1.095 35 S CB 1.067 64.269 63.200 0.002 0.000 0.987 35 S HN 1.577 nan 8.310 nan 0.000 0.474 36 G N 2.936 111.737 108.800 0.002 0.000 2.902 36 G HA2 0.254 4.214 3.960 0.000 0.000 0.240 36 G HA3 0.254 4.214 3.960 0.000 0.000 0.240 36 G C -2.774 172.129 174.900 0.004 0.000 1.244 36 G CA -0.996 44.106 45.100 0.002 0.000 0.862 36 G HN 0.614 nan 8.290 nan 0.000 0.603 37 P HA 0.169 nan 4.420 nan 0.000 0.273 37 P C 0.192 177.497 177.300 0.010 0.000 1.319 37 P CA -0.080 63.025 63.100 0.009 0.000 0.885 37 P CB 0.066 31.772 31.700 0.010 0.000 1.015 38 I N 2.873 123.449 120.570 0.010 0.000 2.421 38 I HA 0.333 4.503 4.170 0.000 0.000 0.291 38 I C -2.212 173.913 176.117 0.013 0.000 1.089 38 I CA -2.607 58.699 61.300 0.009 0.000 1.354 38 I CB 0.565 38.570 38.000 0.008 0.000 1.413 38 I HN 0.116 nan 8.210 nan 0.000 0.513 39 P HA 0.270 nan 4.420 nan 0.000 0.286 39 P C -0.601 176.705 177.300 0.010 0.000 1.321 39 P CA -0.275 62.835 63.100 0.016 0.000 0.790 39 P CB 1.114 32.822 31.700 0.014 0.000 0.897 40 L N 3.111 124.343 121.223 0.015 0.000 2.360 40 L HA 0.723 5.063 4.340 0.000 0.000 0.271 40 L C -2.373 174.501 176.870 0.007 0.000 1.057 40 L CA -2.908 51.939 54.840 0.011 0.000 0.803 40 L CB -0.365 41.704 42.059 0.016 0.000 1.207 40 L HN 0.081 nan 8.230 nan 0.000 0.445 41 P HA -0.025 nan 4.420 nan 0.000 0.265 41 P C -0.553 176.748 177.300 0.001 0.000 1.167 41 P CA 0.480 63.576 63.100 -0.007 0.000 0.760 41 P CB 0.320 32.018 31.700 -0.004 0.000 0.783 42 T N 4.205 118.750 114.554 -0.015 0.000 2.909 42 T HA 0.347 4.697 4.350 0.000 0.000 0.286 42 T C 0.188 174.896 174.700 0.013 0.000 1.002 42 T CA -0.612 61.490 62.100 0.003 0.000 1.074 42 T CB 0.468 69.311 68.868 -0.042 0.000 0.984 42 T HN 0.159 nan 8.240 nan 0.000 0.495 43 R N 2.493 123.017 120.500 0.040 0.000 2.265 43 R HA 0.563 4.903 4.340 0.000 0.000 0.328 43 R C -0.768 175.545 176.300 0.021 0.000 0.969 43 R CA -0.417 55.702 56.100 0.031 0.000 0.832 43 R CB 0.861 31.189 30.300 0.048 0.000 1.139 43 R HN 0.370 nan 8.270 nan 0.000 0.457 44 V N 3.118 123.027 119.914 -0.009 0.000 2.975 44 V HA 0.492 4.612 4.120 0.000 0.000 0.318 44 V C 0.783 176.843 176.094 -0.056 0.000 1.077 44 V CA -0.985 61.287 62.300 -0.047 0.000 1.000 44 V CB 2.065 33.845 31.823 -0.071 0.000 1.066 44 V HN 0.506 nan 8.190 nan 0.000 0.452 45 R N 1.488 121.912 120.500 -0.126 0.000 2.989 45 R HA 0.300 4.640 4.340 0.000 0.000 0.340 45 R C 0.057 176.135 176.300 -0.371 0.000 1.205 45 R CA -0.316 55.703 56.100 -0.135 0.000 1.235 45 R CB 0.154 30.412 30.300 -0.070 0.000 1.394 45 R HN 0.523 nan 8.270 nan 0.000 0.598 46 R N 1.672 122.035 120.500 -0.228 0.000 3.491 46 R HA 0.011 4.351 4.340 0.000 0.000 0.186 46 R C -0.206 176.025 176.300 -0.116 0.000 1.737 46 R CA 0.319 56.274 56.100 -0.243 0.000 1.218 46 R CB -0.728 29.480 30.300 -0.153 0.000 1.301 46 R HN 0.027 nan 8.270 nan 0.000 0.703 47 F N -1.776 118.193 119.950 0.031 0.000 2.422 47 F HA 0.502 5.029 4.527 0.000 0.000 0.333 47 F C 0.268 176.099 175.800 0.051 0.000 1.095 47 F CA -1.253 56.771 58.000 0.040 0.000 1.038 47 F CB 0.712 39.735 39.000 0.039 0.000 1.156 47 F HN -0.185 nan 8.300 nan 0.000 0.483 48 T N 2.023 116.768 114.554 0.319 0.000 2.936 48 T HA 0.753 5.103 4.350 0.000 0.000 0.282 48 T C -0.940 173.801 174.700 0.068 0.000 1.003 48 T CA -0.710 61.490 62.100 0.167 0.000 1.005 48 T CB 2.101 71.004 68.868 0.059 0.000 1.097 48 T HN 0.641 nan 8.240 nan 0.000 0.532 49 V N 1.901 121.772 119.914 -0.072 0.000 2.969 49 V HA 0.344 4.464 4.120 0.000 0.000 0.304 49 V C -1.092 174.938 176.094 -0.107 0.000 1.192 49 V CA -1.137 61.123 62.300 -0.066 0.000 0.962 49 V CB 2.192 34.002 31.823 -0.021 0.000 1.045 49 V HN 0.811 nan 8.190 nan 0.000 0.428 50 I N 3.090 123.623 120.570 -0.061 0.000 2.505 50 I HA 0.368 4.538 4.170 0.000 0.000 0.287 50 I C 1.482 177.587 176.117 -0.020 0.000 1.104 50 I CA 0.178 61.450 61.300 -0.047 0.000 1.387 50 I CB -0.240 37.747 38.000 -0.021 0.000 1.404 50 I HN 0.712 nan 8.210 nan 0.000 0.528 51 R N 4.929 125.409 120.500 -0.033 0.000 2.205 51 R HA -0.127 4.213 4.340 0.000 0.000 0.221 51 R C 1.266 177.590 176.300 0.041 0.000 1.101 51 R CA 1.536 57.633 56.100 -0.006 0.000 0.869 51 R CB -0.947 29.334 30.300 -0.032 0.000 0.815 51 R HN 0.869 nan 8.270 nan 0.000 0.434 52 G N 1.833 110.671 108.800 0.064 0.000 2.460 52 G HA2 -0.052 3.908 3.960 0.000 0.000 0.230 52 G HA3 -0.052 3.908 3.960 0.000 0.000 0.230 52 G C -1.309 173.677 174.900 0.143 0.000 1.248 52 G CA -0.740 44.444 45.100 0.140 0.000 0.863 52 G HN 0.274 nan 8.290 nan 0.000 0.549 53 P HA -0.131 nan 4.420 nan 0.000 0.214 53 P C 1.537 178.956 177.300 0.199 0.000 1.162 53 P CA 0.694 63.880 63.100 0.143 0.000 0.874 53 P CB 0.125 31.899 31.700 0.123 0.000 0.784 54 F N 2.364 122.335 119.950 0.035 0.000 1.992 54 F HA 0.021 4.548 4.527 0.000 0.000 0.292 54 F C 1.057 176.844 175.800 -0.022 0.000 1.192 54 F CA 1.092 59.092 58.000 -0.001 0.000 1.157 54 F CB -0.420 38.567 39.000 -0.021 0.000 0.981 54 F HN -0.094 nan 8.300 nan 0.000 0.483 55 K N -0.846 119.476 120.400 -0.130 0.000 2.569 55 K HA 0.287 4.607 4.320 0.000 0.000 0.259 55 K C -1.755 174.682 176.600 -0.273 0.000 0.932 55 K CA -0.702 55.407 56.287 -0.297 0.000 0.833 55 K CB 1.784 33.924 32.500 -0.601 0.000 1.340 55 K HN 0.356 nan 8.250 nan 0.000 0.429 56 H N 2.047 121.079 119.070 -0.064 0.000 5.191 56 H HA 0.047 4.603 4.556 0.000 0.000 0.708 56 H C -0.331 174.969 175.328 -0.048 0.000 1.752 56 H CA -0.486 55.541 56.048 -0.035 0.000 1.422 56 H CB 0.635 30.393 29.762 -0.007 0.000 3.824 56 H HN 0.629 nan 8.280 nan 0.000 0.675 57 K N 0.598 121.012 120.400 0.023 0.000 2.639 57 K HA -0.097 4.223 4.320 0.000 0.000 0.195 57 K C 0.270 176.867 176.600 -0.004 0.000 1.044 57 K CA 0.994 57.277 56.287 -0.007 0.000 0.930 57 K CB 0.154 32.634 32.500 -0.033 0.000 0.776 57 K HN 0.555 nan 8.250 nan 0.000 0.495 58 D N -0.944 119.468 120.400 0.019 0.000 2.577 58 D HA 0.006 4.646 4.640 0.000 0.000 0.248 58 D C -0.459 175.821 176.300 -0.034 0.000 1.181 58 D CA -0.157 53.838 54.000 -0.009 0.000 1.083 58 D CB 0.198 41.002 40.800 0.006 0.000 1.198 58 D HN 0.002 nan 8.370 nan 0.000 0.626 59 S N 0.549 116.217 115.700 -0.052 0.000 4.285 59 S HA -0.238 4.232 4.470 0.000 0.000 0.181 59 S C 0.127 174.670 174.600 -0.095 0.000 0.439 59 S CA 0.714 58.867 58.200 -0.079 0.000 1.314 59 S CB -0.786 62.362 63.200 -0.087 0.000 1.972 59 S HN 0.347 nan 8.310 nan 0.000 0.313 60 R N 2.319 122.734 120.500 -0.140 0.000 3.173 60 R HA 0.791 5.131 4.340 0.000 0.000 0.225 60 R C -0.251 175.904 176.300 -0.242 0.000 1.587 60 R CA -1.040 54.952 56.100 -0.181 0.000 1.033 60 R CB 0.664 30.831 30.300 -0.221 0.000 1.804 60 R HN 0.758 nan 8.270 nan 0.000 0.526 61 E N 0.795 120.799 120.200 -0.327 0.000 2.347 61 E HA 0.188 4.538 4.350 0.000 0.000 0.285 61 E C -1.725 174.562 176.600 -0.521 0.000 0.925 61 E CA -0.500 55.680 56.400 -0.367 0.000 0.779 61 E CB 1.369 30.905 29.700 -0.274 0.000 1.233 61 E HN 0.724 nan 8.360 nan 0.000 0.414 62 H N 2.120 120.907 119.070 -0.471 0.000 2.621 62 H HA 0.626 5.182 4.556 0.000 0.000 0.360 62 H C -1.002 174.011 175.328 -0.525 0.000 1.163 62 H CA -1.094 54.670 56.048 -0.473 0.000 1.194 62 H CB 1.216 30.862 29.762 -0.193 0.000 1.649 62 H HN 0.141 nan 8.280 nan 0.000 0.532 63 F N 0.629 120.613 119.950 0.055 0.000 2.546 63 F HA 0.281 4.808 4.527 0.000 0.000 0.320 63 F C -0.040 175.431 175.800 -0.550 0.000 1.076 63 F CA -1.136 56.769 58.000 -0.158 0.000 0.928 63 F CB 2.204 41.188 39.000 -0.026 0.000 1.189 63 F HN 0.651 nan 8.300 nan 0.000 0.465 64 E N 1.591 121.642 120.200 -0.248 0.000 2.266 64 E HA 0.653 5.003 4.350 0.000 0.000 0.268 64 E C -1.857 174.546 176.600 -0.329 0.000 0.879 64 E CA -1.146 55.015 56.400 -0.398 0.000 0.762 64 E CB 2.847 32.392 29.700 -0.258 0.000 1.199 64 E HN 0.462 nan 8.360 nan 0.000 0.422 65 L N 2.628 123.638 121.223 -0.354 0.000 2.301 65 L HA 0.380 4.720 4.340 0.000 0.000 0.278 65 L C -0.750 175.947 176.870 -0.288 0.000 1.022 65 L CA -0.395 54.234 54.840 -0.352 0.000 0.854 65 L CB 0.760 42.620 42.059 -0.332 0.000 1.226 65 L HN 0.517 nan 8.230 nan 0.000 0.429 66 R N 2.829 123.180 120.500 -0.247 0.000 2.340 66 R HA 0.404 4.744 4.340 0.000 0.000 0.300 66 R C -0.334 175.988 176.300 0.038 0.000 1.069 66 R CA -0.212 55.861 56.100 -0.044 0.000 0.984 66 R CB 0.799 31.177 30.300 0.130 0.000 1.003 66 R HN 0.497 nan 8.270 nan 0.000 0.459 67 T N 3.811 118.478 114.554 0.188 0.000 3.042 67 T HA 0.189 4.539 4.350 0.000 0.000 0.356 67 T C -0.580 174.319 174.700 0.331 0.000 1.233 67 T CA -0.558 61.716 62.100 0.291 0.000 1.038 67 T CB -0.118 68.882 68.868 0.221 0.000 1.089 67 T HN 0.467 nan 8.240 nan 0.000 0.531 68 H N 3.365 122.506 119.070 0.118 0.000 2.646 68 H HA 0.291 4.847 4.556 0.000 0.000 0.325 68 H C 0.170 175.540 175.328 0.070 0.000 1.075 68 H CA -0.827 55.267 56.048 0.077 0.000 1.421 68 H CB 0.767 30.578 29.762 0.080 0.000 1.461 68 H HN 0.358 nan 8.280 nan 0.000 0.525 69 N N 3.061 121.859 118.700 0.164 0.000 2.372 69 N HA 0.264 5.004 4.740 0.000 0.000 0.285 69 N C -0.572 174.983 175.510 0.077 0.000 1.008 69 N CA -0.716 52.394 53.050 0.100 0.000 0.880 69 N CB 2.518 41.047 38.487 0.071 0.000 1.239 69 N HN 0.461 nan 8.380 nan 0.000 0.484 70 R N 1.159 121.697 120.500 0.064 0.000 2.637 70 R HA 0.605 4.945 4.340 0.000 0.000 0.291 70 R C -1.359 174.959 176.300 0.031 0.000 0.963 70 R CA -0.649 55.480 56.100 0.048 0.000 0.901 70 R CB 1.094 31.424 30.300 0.050 0.000 1.160 70 R HN 0.479 nan 8.270 nan 0.000 0.457 71 L N 3.573 124.810 121.223 0.024 0.000 2.436 71 L HA 0.678 5.018 4.340 0.000 0.000 0.268 71 L C -1.712 175.166 176.870 0.013 0.000 0.974 71 L CA -0.587 54.263 54.840 0.017 0.000 0.826 71 L CB 2.397 44.465 42.059 0.016 0.000 1.291 71 L HN 0.414 nan 8.230 nan 0.000 0.406 72 V N 3.103 123.023 119.914 0.010 0.000 2.668 72 V HA 0.524 4.644 4.120 0.000 0.000 0.304 72 V C -1.454 174.643 176.094 0.006 0.000 1.071 72 V CA -0.578 61.726 62.300 0.007 0.000 0.894 72 V CB 2.081 33.908 31.823 0.006 0.000 1.008 72 V HN 0.688 nan 8.190 nan 0.000 0.425 73 D N 4.036 124.439 120.400 0.005 0.000 2.462 73 D HA 0.472 5.112 4.640 0.000 0.000 0.245 73 D C 0.055 176.357 176.300 0.003 0.000 1.122 73 D CA -0.224 53.778 54.000 0.004 0.000 0.864 73 D CB 1.449 42.252 40.800 0.004 0.000 1.098 73 D HN 0.635 nan 8.370 nan 0.000 0.541 74 I N 1.413 121.984 120.570 0.002 0.000 2.452 74 I HA 0.240 4.410 4.170 0.000 0.000 0.287 74 I C 1.474 177.592 176.117 0.001 0.000 1.079 74 I CA -0.661 60.640 61.300 0.001 0.000 1.387 74 I CB 0.289 38.290 38.000 0.001 0.000 1.404 74 I HN 0.323 nan 8.210 nan 0.000 0.522 75 I N 3.773 124.344 120.570 0.001 0.000 2.528 75 I HA -0.114 4.056 4.170 0.000 0.000 0.129 75 I C 1.084 177.202 176.117 0.001 0.000 1.009 75 I CA 0.329 61.629 61.300 0.001 0.000 1.319 75 I CB -0.573 37.428 38.000 0.001 0.000 1.133 75 I HN 0.722 nan 8.210 nan 0.000 0.441 76 N N 3.553 122.253 118.700 0.001 0.000 2.394 76 N HA 0.041 4.781 4.740 0.000 0.000 0.277 76 N C -2.255 173.255 175.510 0.000 0.000 1.346 76 N CA -1.140 51.910 53.050 0.001 0.000 0.910 76 N CB -0.072 38.416 38.487 0.000 0.000 1.201 76 N HN 0.279 nan 8.380 nan 0.000 0.488 77 P HA -0.022 nan 4.420 nan 0.000 0.258 77 P C -0.754 176.546 177.300 0.000 0.000 1.563 77 P CA -0.095 63.005 63.100 0.000 0.000 1.241 77 P CB -0.174 31.526 31.700 0.000 0.000 1.811 78 N N 3.180 121.879 118.700 -0.000 0.000 2.267 78 N HA 0.011 4.751 4.740 0.000 0.000 0.226 78 N C 1.379 176.889 175.510 -0.000 0.000 1.314 78 N CA -0.018 53.032 53.050 -0.000 0.000 0.887 78 N CB 0.685 39.172 38.487 -0.000 0.000 1.120 78 N HN 0.294 nan 8.380 nan 0.000 0.440 79 R N 0.727 121.227 120.500 -0.000 0.000 2.335 79 R HA 0.118 4.458 4.340 0.000 0.000 0.210 79 R C 0.687 176.987 176.300 -0.001 0.000 0.892 79 R CA 0.323 56.422 56.100 -0.001 0.000 1.048 79 R CB 0.119 30.419 30.300 -0.001 0.000 1.067 79 R HN 0.515 nan 8.270 nan 0.000 0.524 80 K N 0.424 120.824 120.400 -0.001 0.000 2.437 80 K HA 0.046 4.366 4.320 0.000 0.000 0.198 80 K C 1.038 177.637 176.600 -0.001 0.000 1.024 80 K CA 0.727 57.013 56.287 -0.001 0.000 1.148 80 K CB 0.592 33.091 32.500 -0.001 0.000 0.860 80 K HN 0.123 nan 8.250 nan 0.000 0.515 81 T N -2.273 112.280 114.554 -0.001 0.000 2.978 81 T HA 0.129 4.479 4.350 0.000 0.000 0.248 81 T C 1.329 176.028 174.700 -0.001 0.000 1.018 81 T CA -0.259 61.840 62.100 -0.001 0.000 1.026 81 T CB 0.130 68.998 68.868 -0.001 0.000 1.032 81 T HN -0.063 nan 8.240 nan 0.000 0.485 82 I N 2.178 122.747 120.570 -0.001 0.000 3.492 82 I HA 0.210 4.380 4.170 0.000 0.000 0.305 82 I C 1.460 177.576 176.117 -0.002 0.000 1.256 82 I CA 0.689 61.988 61.300 -0.001 0.000 1.244 82 I CB -1.389 36.610 38.000 -0.001 0.000 1.001 82 I HN 0.521 nan 8.210 nan 0.000 0.536 83 E N 0.954 121.153 120.200 -0.002 0.000 2.587 83 E HA -0.031 4.319 4.350 0.000 0.000 0.260 83 E C 1.410 178.009 176.600 -0.002 0.000 0.928 83 E CA -0.006 56.393 56.400 -0.002 0.000 1.084 83 E CB 0.135 29.834 29.700 -0.002 0.000 2.100 83 E HN 0.173 nan 8.360 nan 0.000 0.551 84 Q N 0.453 120.251 119.800 -0.002 0.000 2.522 84 Q HA -0.107 4.233 4.340 0.000 0.000 0.216 84 Q C 1.573 177.572 176.000 -0.003 0.000 0.986 84 Q CA 1.082 56.883 55.803 -0.002 0.000 0.901 84 Q CB -0.056 28.681 28.738 -0.002 0.000 0.954 84 Q HN 0.331 nan 8.270 nan 0.000 0.502 85 L N -2.078 119.143 121.223 -0.002 0.000 2.738 85 L HA 0.180 4.520 4.340 0.000 0.000 0.178 85 L C 1.872 178.740 176.870 -0.003 0.000 1.281 85 L CA -0.004 54.835 54.840 -0.003 0.000 0.864 85 L CB -0.554 41.504 42.059 -0.002 0.000 1.224 85 L HN 0.148 nan 8.230 nan 0.000 0.520 86 M N 0.748 120.346 119.600 -0.003 0.000 2.337 86 M HA -0.173 4.307 4.480 0.000 0.000 0.261 86 M C 1.900 178.198 176.300 -0.004 0.000 1.067 86 M CA 2.293 57.591 55.300 -0.003 0.000 1.074 86 M CB -0.433 32.165 32.600 -0.003 0.000 1.395 86 M HN 0.557 nan 8.290 nan 0.000 0.431 87 T N -3.075 111.476 114.554 -0.004 0.000 3.056 87 T HA 0.152 4.502 4.350 0.000 0.000 0.241 87 T C 0.474 175.171 174.700 -0.004 0.000 1.006 87 T CA -0.206 61.892 62.100 -0.004 0.000 1.115 87 T CB -0.313 68.553 68.868 -0.003 0.000 0.939 87 T HN 0.236 nan 8.240 nan 0.000 0.462 88 L N 3.582 124.803 121.223 -0.004 0.000 2.334 88 L HA 0.431 4.771 4.340 0.000 0.000 0.286 88 L C -1.280 175.587 176.870 -0.005 0.000 1.108 88 L CA -0.385 54.452 54.840 -0.004 0.000 0.875 88 L CB -0.242 41.815 42.059 -0.004 0.000 1.246 88 L HN 0.152 nan 8.230 nan 0.000 0.439 89 D N 4.886 125.282 120.400 -0.006 0.000 2.163 89 D HA 0.360 5.000 4.640 0.000 0.000 0.248 89 D C -0.180 176.115 176.300 -0.009 0.000 1.035 89 D CA -0.170 53.825 54.000 -0.008 0.000 0.872 89 D CB 2.336 43.130 40.800 -0.009 0.000 1.183 89 D HN 0.373 nan 8.370 nan 0.000 0.445 90 L N 2.407 123.624 121.223 -0.010 0.000 3.255 90 L HA 0.217 4.557 4.340 0.000 0.000 0.293 90 L C -2.057 174.805 176.870 -0.013 0.000 1.302 90 L CA -1.060 53.774 54.840 -0.010 0.000 0.977 90 L CB 0.178 42.232 42.059 -0.008 0.000 1.390 90 L HN 0.144 nan 8.230 nan 0.000 0.588 91 P HA 0.228 nan 4.420 nan 0.000 0.280 91 P C 0.389 177.674 177.300 -0.026 0.000 1.244 91 P CA -0.010 63.076 63.100 -0.025 0.000 0.784 91 P CB 2.267 33.950 31.700 -0.029 0.000 0.913 92 T N -0.219 114.317 114.554 -0.031 0.000 3.009 92 T HA 0.378 4.728 4.350 0.000 0.000 0.267 92 T C 0.686 175.362 174.700 -0.040 0.000 0.942 92 T CA 0.562 62.645 62.100 -0.028 0.000 0.883 92 T CB -0.309 68.548 68.868 -0.019 0.000 1.192 92 T HN 0.646 nan 8.240 nan 0.000 0.524 93 G N 1.138 109.902 108.800 -0.060 0.000 4.445 93 G HA2 0.391 4.351 3.960 0.000 0.000 0.228 93 G HA3 0.391 4.351 3.960 0.000 0.000 0.228 93 G C -0.914 173.904 174.900 -0.136 0.000 2.381 93 G CA -0.126 44.918 45.100 -0.093 0.000 0.984 93 G HN 0.425 nan 8.290 nan 0.000 0.427 94 V N -0.048 119.799 119.914 -0.112 0.000 2.925 94 V HA 0.684 4.804 4.120 0.000 0.000 0.311 94 V C -0.397 175.637 176.094 -0.101 0.000 1.104 94 V CA -1.037 61.192 62.300 -0.117 0.000 0.954 94 V CB 2.262 34.043 31.823 -0.069 0.000 1.022 94 V HN 0.358 nan 8.190 nan 0.000 0.427 95 E N 4.132 124.268 120.200 -0.107 0.000 2.301 95 E HA 0.599 4.949 4.350 0.000 0.000 0.275 95 E C -0.918 175.656 176.600 -0.044 0.000 1.030 95 E CA -0.414 55.940 56.400 -0.076 0.000 0.852 95 E CB 1.101 30.753 29.700 -0.080 0.000 1.060 95 E HN 0.588 nan 8.360 nan 0.000 0.401 96 I N 1.232 121.783 120.570 -0.032 0.000 2.534 96 I HA 0.557 4.728 4.170 0.000 0.000 0.286 96 I C -1.275 174.834 176.117 -0.013 0.000 1.094 96 I CA -0.752 60.537 61.300 -0.019 0.000 1.055 96 I CB 1.556 39.546 38.000 -0.017 0.000 1.225 96 I HN 0.386 nan 8.210 nan 0.000 0.435 97 E N 6.349 126.545 120.200 -0.007 0.000 2.244 97 E HA 0.592 4.942 4.350 0.000 0.000 0.260 97 E C -1.229 175.370 176.600 -0.001 0.000 0.884 97 E CA -0.501 55.896 56.400 -0.004 0.000 0.777 97 E CB 3.047 32.746 29.700 -0.002 0.000 1.197 97 E HN 0.582 nan 8.360 nan 0.000 0.416 98 I N 2.482 123.052 120.570 -0.001 0.000 2.474 98 I HA 0.378 4.548 4.170 0.000 0.000 0.294 98 I C 0.355 176.473 176.117 0.001 0.000 1.005 98 I CA -0.521 60.779 61.300 0.000 0.000 1.113 98 I CB 1.186 39.186 38.000 -0.001 0.000 1.289 98 I HN 0.121 nan 8.210 nan 0.000 0.436 99 K N 2.343 122.744 120.400 0.002 0.000 2.137 99 K HA 0.866 5.186 4.320 0.000 0.000 0.251 99 K C -0.657 175.945 176.600 0.002 0.000 1.048 99 K CA -0.617 55.672 56.287 0.002 0.000 0.873 99 K CB 2.055 34.557 32.500 0.003 0.000 1.442 99 K HN 0.764 nan 8.250 nan 0.000 0.467 100 T N -3.718 110.837 114.554 0.002 0.000 2.711 100 T HA 0.849 5.199 4.350 0.000 0.000 0.302 100 T C -0.327 174.375 174.700 0.002 0.000 1.373 100 T CA -0.370 61.731 62.100 0.002 0.000 1.000 100 T CB 0.891 69.760 68.868 0.002 0.000 1.483 100 T HN 0.688 nan 8.240 nan 0.000 0.499 101 V N 0.000 119.915 119.914 0.002 0.000 2.409 101 V HA 0.000 4.120 4.120 0.000 0.000 0.244 101 V CA 0.000 nan 62.300 nan 0.000 1.235 101 V CB 0.000 nan 31.823 nan 0.000 1.184 101 V HN 0.000 nan 8.190 nan 0.000 0.556