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 3e1a_1_X DATA FIRST_RESID 5 DATA SEQUENCE RIRIRLKAFD HRLIDQATAE IVETAKRTGA QVRGPIPLPT RKERFTVLIS DATA SEQUENCE PHVNKDARDQ YEIRTHLRLV DIVEPTEKTV DALMRLDLAA GVDVQISL 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.295 176.300 -0.009 0.000 0.893 5 R CA 0.000 56.095 56.100 -0.008 0.000 0.921 5 R CB 0.000 30.296 30.300 -0.007 0.000 0.687 6 I N 1.624 122.189 120.570 -0.009 0.000 2.312 6 I HA 0.319 4.489 4.170 0.000 0.000 0.291 6 I C 0.588 176.698 176.117 -0.012 0.000 1.031 6 I CA -0.322 60.972 61.300 -0.010 0.000 1.293 6 I CB 0.849 38.844 38.000 -0.009 0.000 1.403 6 I HN -0.088 nan 8.210 nan 0.000 0.484 7 R N 6.809 127.301 120.500 -0.014 0.000 2.287 7 R HA 0.422 4.762 4.340 0.000 0.000 0.327 7 R C -0.534 175.753 176.300 -0.020 0.000 1.109 7 R CA -0.517 55.572 56.100 -0.018 0.000 1.013 7 R CB 0.500 30.789 30.300 -0.018 0.000 1.126 7 R HN 0.587 nan 8.270 nan 0.000 0.503 8 I N 4.435 124.992 120.570 -0.022 0.000 2.372 8 I HA 0.050 4.220 4.170 0.000 0.000 0.298 8 I C 0.689 176.786 176.117 -0.033 0.000 1.137 8 I CA 0.199 61.484 61.300 -0.025 0.000 1.314 8 I CB 0.262 38.249 38.000 -0.021 0.000 1.444 8 I HN 0.313 nan 8.210 nan 0.000 0.541 9 R N 6.731 127.209 120.500 -0.036 0.000 4.496 9 R HA 0.289 4.629 4.340 0.000 0.000 0.211 9 R C -0.407 175.859 176.300 -0.057 0.000 1.738 9 R CA -0.399 55.673 56.100 -0.046 0.000 1.528 9 R CB -0.320 29.956 30.300 -0.040 0.000 1.414 9 R HN 0.580 nan 8.270 nan 0.000 0.812 10 L N 2.970 124.157 121.223 -0.060 0.000 2.640 10 L HA -0.117 4.223 4.340 0.000 0.000 0.280 10 L C 0.670 177.488 176.870 -0.087 0.000 1.229 10 L CA 0.989 55.789 54.840 -0.066 0.000 0.919 10 L CB -0.280 41.741 42.059 -0.062 0.000 1.168 10 L HN 0.449 nan 8.230 nan 0.000 0.496 11 K N 2.814 123.163 120.400 -0.086 0.000 2.512 11 K HA 0.943 5.263 4.320 0.000 0.000 0.263 11 K C -1.394 175.134 176.600 -0.119 0.000 0.966 11 K CA -0.988 55.239 56.287 -0.100 0.000 0.851 11 K CB 2.537 34.975 32.500 -0.104 0.000 1.395 11 K HN 0.494 nan 8.250 nan 0.000 0.440 12 A N 0.873 123.626 122.820 -0.111 0.000 2.569 12 A HA 0.612 4.932 4.320 0.000 0.000 0.290 12 A C -0.349 177.135 177.584 -0.166 0.000 1.136 12 A CA -1.008 50.929 52.037 -0.165 0.000 0.710 12 A CB 0.298 19.294 19.000 -0.006 0.000 1.303 12 A HN 0.660 nan 8.150 nan 0.000 0.413 13 F N 0.081 120.062 119.950 0.052 0.000 2.293 13 F HA 0.056 4.583 4.527 0.000 0.000 0.300 13 F C 0.851 176.670 175.800 0.033 0.000 1.086 13 F CA 1.336 59.361 58.000 0.043 0.000 1.375 13 F CB 0.235 39.254 39.000 0.031 0.000 1.045 13 F HN 0.470 nan 8.300 nan 0.000 0.516 14 D N -1.837 118.711 120.400 0.247 0.000 2.780 14 D HA 0.099 4.739 4.640 0.000 0.000 0.242 14 D C 0.864 177.292 176.300 0.213 0.000 1.135 14 D CA -0.504 53.607 54.000 0.185 0.000 0.859 14 D CB 0.810 41.705 40.800 0.159 0.000 1.530 14 D HN -0.126 nan 8.370 nan 0.000 0.493 15 H N 4.421 123.534 119.070 0.072 0.000 2.297 15 H HA -0.187 4.369 4.556 0.000 0.000 0.289 15 H C 1.444 176.825 175.328 0.087 0.000 1.105 15 H CA 2.386 58.481 56.048 0.077 0.000 1.219 15 H CB 0.346 30.059 29.762 -0.081 0.000 1.351 15 H HN 0.442 nan 8.280 nan 0.000 0.481 16 R N -0.802 119.745 120.500 0.079 0.000 2.112 16 R HA -0.156 4.184 4.340 0.000 0.000 0.242 16 R C 2.543 178.879 176.300 0.059 0.000 1.137 16 R CA 1.718 57.823 56.100 0.009 0.000 0.944 16 R CB -0.287 30.010 30.300 -0.004 0.000 0.857 16 R HN 0.243 nan 8.270 nan 0.000 0.435 17 L N 0.404 121.682 121.223 0.091 0.000 2.027 17 L HA -0.109 4.231 4.340 0.000 0.000 0.206 17 L C 2.384 179.304 176.870 0.083 0.000 1.074 17 L CA 1.499 56.391 54.840 0.087 0.000 0.745 17 L CB -0.982 41.144 42.059 0.111 0.000 0.898 17 L HN 0.280 nan 8.230 nan 0.000 0.433 18 I N -0.458 120.178 120.570 0.110 0.000 2.439 18 I HA -0.268 3.902 4.170 0.000 0.000 0.251 18 I C 1.957 178.127 176.117 0.089 0.000 1.139 18 I CA 1.050 62.399 61.300 0.081 0.000 1.438 18 I CB 0.033 38.068 38.000 0.059 0.000 1.085 18 I HN 0.198 nan 8.210 nan 0.000 0.427 19 D N 0.900 121.389 120.400 0.149 0.000 2.127 19 D HA -0.282 4.358 4.640 0.000 0.000 0.190 19 D C 2.223 178.559 176.300 0.061 0.000 1.000 19 D CA 1.730 55.801 54.000 0.120 0.000 0.839 19 D CB -0.182 40.690 40.800 0.120 0.000 0.955 19 D HN 0.468 nan 8.370 nan 0.000 0.446 20 Q N -0.262 119.566 119.800 0.047 0.000 2.124 20 Q HA -0.105 4.235 4.340 0.000 0.000 0.202 20 Q C 2.158 178.173 176.000 0.024 0.000 0.977 20 Q CA 1.411 57.232 55.803 0.030 0.000 0.850 20 Q CB -0.126 28.628 28.738 0.027 0.000 0.901 20 Q HN 0.285 nan 8.270 nan 0.000 0.429 21 A N 0.201 123.036 122.820 0.026 0.000 1.897 21 A HA -0.139 4.181 4.320 0.000 0.000 0.215 21 A C 2.213 179.801 177.584 0.008 0.000 1.181 21 A CA 1.693 53.739 52.037 0.015 0.000 0.620 21 A CB -0.849 18.159 19.000 0.013 0.000 0.821 21 A HN 0.317 nan 8.150 nan 0.000 0.443 22 T N -0.455 114.104 114.554 0.008 0.000 2.867 22 T HA 0.038 4.388 4.350 0.000 0.000 0.268 22 T C 1.937 176.641 174.700 0.006 0.000 1.057 22 T CA 1.648 63.748 62.100 0.000 0.000 1.136 22 T CB -0.413 68.450 68.868 -0.009 0.000 0.874 22 T HN 0.504 nan 8.240 nan 0.000 0.466 23 A N 0.874 123.703 122.820 0.014 0.000 2.019 23 A HA -0.064 4.256 4.320 0.000 0.000 0.219 23 A C 2.155 179.745 177.584 0.009 0.000 1.164 23 A CA 1.560 53.606 52.037 0.014 0.000 0.644 23 A CB -0.450 18.561 19.000 0.019 0.000 0.805 23 A HN 0.647 nan 8.150 nan 0.000 0.449 24 E N -0.823 119.382 120.200 0.008 0.000 2.106 24 E HA -0.140 4.210 4.350 0.000 0.000 0.192 24 E C 1.689 178.290 176.600 0.003 0.000 0.984 24 E CA 1.065 57.468 56.400 0.005 0.000 0.806 24 E CB -0.178 29.525 29.700 0.006 0.000 0.750 24 E HN 0.602 nan 8.360 nan 0.000 0.458 25 I N 0.561 121.131 120.570 0.001 0.000 2.193 25 I HA -0.211 3.959 4.170 0.000 0.000 0.240 25 I C 2.473 178.589 176.117 -0.002 0.000 1.084 25 I CA 0.767 62.066 61.300 -0.002 0.000 1.365 25 I CB -0.582 37.415 38.000 -0.005 0.000 1.064 25 I HN 0.011 nan 8.210 nan 0.000 0.410 26 V N -1.437 118.476 119.914 -0.001 0.000 2.688 26 V HA -0.225 3.895 4.120 0.000 0.000 0.256 26 V C 2.128 178.222 176.094 0.001 0.000 1.084 26 V CA 2.050 64.350 62.300 -0.000 0.000 1.103 26 V CB -0.773 31.051 31.823 0.001 0.000 0.688 26 V HN 0.537 nan 8.190 nan 0.000 0.480 27 E N 1.596 121.797 120.200 0.002 0.000 2.065 27 E HA -0.098 4.252 4.350 0.000 0.000 0.191 27 E C 2.345 178.945 176.600 0.001 0.000 0.960 27 E CA 1.803 58.204 56.400 0.002 0.000 0.824 27 E CB 0.013 29.715 29.700 0.003 0.000 0.793 27 E HN 0.800 nan 8.360 nan 0.000 0.459 28 T N -1.370 113.185 114.554 0.001 0.000 3.009 28 T HA 0.231 4.581 4.350 0.000 0.000 0.258 28 T C 1.939 176.639 174.700 -0.000 0.000 1.063 28 T CA 0.875 62.975 62.100 0.000 0.000 1.139 28 T CB 0.001 68.870 68.868 0.001 0.000 0.890 28 T HN 0.142 nan 8.240 nan 0.000 0.471 29 A N 1.453 124.272 122.820 -0.001 0.000 2.119 29 A HA 0.221 4.541 4.320 0.000 0.000 0.216 29 A C 2.234 179.816 177.584 -0.002 0.000 1.152 29 A CA 1.111 53.146 52.037 -0.002 0.000 0.708 29 A CB -0.558 18.440 19.000 -0.004 0.000 0.805 29 A HN 0.532 nan 8.150 nan 0.000 0.460 30 K N -0.038 120.361 120.400 -0.002 0.000 2.439 30 K HA -0.036 4.284 4.320 0.000 0.000 0.197 30 K C 1.894 178.493 176.600 -0.001 0.000 1.041 30 K CA 0.451 56.737 56.287 -0.001 0.000 0.970 30 K CB -0.129 32.371 32.500 -0.001 0.000 0.773 30 K HN 0.462 nan 8.250 nan 0.000 0.479 31 R N -0.426 120.073 120.500 -0.001 0.000 2.112 31 R HA -0.153 4.187 4.340 0.000 0.000 0.242 31 R C 1.922 178.222 176.300 -0.000 0.000 1.137 31 R CA 2.293 58.393 56.100 -0.000 0.000 0.944 31 R CB -0.420 29.880 30.300 0.000 0.000 0.857 31 R HN 0.381 nan 8.270 nan 0.000 0.435 32 T N -4.237 110.316 114.554 -0.001 0.000 3.043 32 T HA 0.346 4.696 4.350 0.000 0.000 0.272 32 T C 0.597 175.297 174.700 -0.001 0.000 0.990 32 T CA 0.018 62.118 62.100 -0.001 0.000 0.897 32 T CB 1.258 70.126 68.868 -0.001 0.000 1.111 32 T HN 0.302 nan 8.240 nan 0.000 0.529 33 G N 1.366 110.165 108.800 -0.001 0.000 3.310 33 G HA2 0.656 4.616 3.960 0.000 0.000 0.174 33 G HA3 0.656 4.616 3.960 0.000 0.000 0.174 33 G C -0.128 174.770 174.900 -0.002 0.000 1.097 33 G CA -0.252 44.847 45.100 -0.002 0.000 0.795 33 G HN 0.568 nan 8.290 nan 0.000 0.670 34 A N -0.237 122.581 122.820 -0.002 0.000 2.586 34 A HA 0.291 4.611 4.320 0.000 0.000 0.231 34 A C 0.745 178.327 177.584 -0.002 0.000 1.055 34 A CA 0.439 52.475 52.037 -0.003 0.000 0.756 34 A CB -0.118 18.880 19.000 -0.004 0.000 0.988 34 A HN 0.555 nan 8.150 nan 0.000 0.509 35 Q N 1.950 121.748 119.800 -0.002 0.000 2.962 35 Q HA 0.260 4.600 4.340 0.000 0.000 0.251 35 Q C -0.709 175.289 176.000 -0.003 0.000 1.380 35 Q CA -0.356 55.445 55.803 -0.002 0.000 0.926 35 Q CB -0.456 28.280 28.738 -0.002 0.000 1.704 35 Q HN 0.554 nan 8.270 nan 0.000 0.563 36 V N 5.057 124.969 119.914 -0.004 0.000 2.493 36 V HA -0.016 4.104 4.120 0.000 0.000 0.292 36 V C 0.580 176.670 176.094 -0.006 0.000 1.016 36 V CA 0.220 62.517 62.300 -0.005 0.000 1.097 36 V CB 0.067 31.887 31.823 -0.005 0.000 0.947 36 V HN 0.595 nan 8.190 nan 0.000 0.479 37 R N 4.085 124.580 120.500 -0.008 0.000 2.531 37 R HA 0.598 4.938 4.340 0.000 0.000 0.273 37 R C 1.059 177.350 176.300 -0.014 0.000 1.070 37 R CA -0.001 56.093 56.100 -0.010 0.000 1.112 37 R CB 0.618 30.911 30.300 -0.011 0.000 1.049 37 R HN 0.851 nan 8.270 nan 0.000 0.508 38 G N 0.729 109.520 108.800 -0.015 0.000 3.163 38 G HA2 -0.006 3.954 3.960 0.000 0.000 0.152 38 G HA3 -0.006 3.954 3.960 0.000 0.000 0.152 38 G C -1.601 173.282 174.900 -0.028 0.000 1.379 38 G CA -0.037 45.050 45.100 -0.022 0.000 0.789 38 G HN 0.454 nan 8.290 nan 0.000 0.960 39 P HA 0.148 nan 4.420 nan 0.000 0.230 39 P C 1.137 178.417 177.300 -0.033 0.000 1.168 39 P CA 0.040 63.133 63.100 -0.013 0.000 0.793 39 P CB -0.137 31.570 31.700 0.010 0.000 0.851 40 I N 0.738 121.287 120.570 -0.034 0.000 2.886 40 I HA 0.137 4.307 4.170 0.000 0.000 0.293 40 I C -2.126 173.958 176.117 -0.056 0.000 1.157 40 I CA -1.826 59.454 61.300 -0.034 0.000 1.472 40 I CB -1.037 36.948 38.000 -0.025 0.000 1.492 40 I HN -0.083 nan 8.210 nan 0.000 0.652 41 P HA 0.313 nan 4.420 nan 0.000 0.275 41 P C -0.561 176.708 177.300 -0.052 0.000 1.266 41 P CA -0.364 62.687 63.100 -0.082 0.000 0.793 41 P CB 1.480 33.165 31.700 -0.024 0.000 1.074 42 L N -0.414 120.777 121.223 -0.053 0.000 2.235 42 L HA 0.421 4.761 4.340 0.000 0.000 0.260 42 L C -2.066 174.804 176.870 -0.001 0.000 1.025 42 L CA -2.548 52.276 54.840 -0.027 0.000 0.836 42 L CB -0.149 41.887 42.059 -0.038 0.000 1.395 42 L HN 0.185 nan 8.230 nan 0.000 0.443 43 P HA -0.003 nan 4.420 nan 0.000 0.229 43 P C -0.412 176.903 177.300 0.025 0.000 1.597 43 P CA 0.218 63.326 63.100 0.014 0.000 1.030 43 P CB -0.658 31.048 31.700 0.010 0.000 1.897 44 T N 3.380 117.959 114.554 0.042 0.000 2.750 44 T HA -0.052 4.298 4.350 0.000 0.000 0.277 44 T C 1.127 175.851 174.700 0.040 0.000 0.996 44 T CA 0.131 62.270 62.100 0.066 0.000 1.195 44 T CB -0.011 68.943 68.868 0.144 0.000 0.963 44 T HN 0.124 nan 8.240 nan 0.000 0.516 45 R N 3.851 124.378 120.500 0.045 0.000 4.792 45 R HA 0.051 4.391 4.340 0.000 0.000 0.205 45 R C 0.928 177.254 176.300 0.042 0.000 1.875 45 R CA -0.079 56.053 56.100 0.053 0.000 1.588 45 R CB -0.141 30.203 30.300 0.074 0.000 1.401 45 R HN 0.629 nan 8.270 nan 0.000 0.834 46 K N 0.891 121.301 120.400 0.016 0.000 2.773 46 K HA -0.046 4.274 4.320 0.000 0.000 0.222 46 K C 0.315 176.920 176.600 0.008 0.000 0.985 46 K CA 0.433 56.716 56.287 -0.006 0.000 1.126 46 K CB 0.127 32.616 32.500 -0.018 0.000 0.919 46 K HN 0.416 nan 8.250 nan 0.000 0.487 47 E N 0.819 121.047 120.200 0.045 0.000 2.816 47 E HA 0.122 4.472 4.350 0.000 0.000 0.260 47 E C 0.195 176.852 176.600 0.095 0.000 1.414 47 E CA -0.335 56.117 56.400 0.087 0.000 1.074 47 E CB 0.541 30.335 29.700 0.156 0.000 1.123 47 E HN -0.015 nan 8.360 nan 0.000 0.664 48 R N 0.366 120.961 120.500 0.158 0.000 2.589 48 R HA 0.401 4.741 4.340 0.000 0.000 0.293 48 R C -1.020 175.507 176.300 0.379 0.000 0.963 48 R CA -0.638 55.579 56.100 0.194 0.000 0.905 48 R CB 0.586 30.955 30.300 0.114 0.000 1.144 48 R HN 0.308 nan 8.270 nan 0.000 0.459 49 F N 1.038 121.039 119.950 0.085 0.000 2.426 49 F HA 0.330 4.857 4.527 0.000 0.000 0.348 49 F C 0.335 176.201 175.800 0.111 0.000 1.124 49 F CA -0.894 57.167 58.000 0.102 0.000 1.008 49 F CB 1.848 40.932 39.000 0.139 0.000 1.139 49 F HN 0.346 nan 8.300 nan 0.000 0.452 50 T N 1.190 115.836 114.554 0.153 0.000 2.906 50 T HA 0.614 4.964 4.350 0.000 0.000 0.302 50 T C -1.126 173.600 174.700 0.042 0.000 1.002 50 T CA -0.774 61.388 62.100 0.103 0.000 0.988 50 T CB 1.034 69.942 68.868 0.067 0.000 0.972 50 T HN 0.346 nan 8.240 nan 0.000 0.447 51 V N 5.368 125.320 119.914 0.065 0.000 2.459 51 V HA 0.554 4.674 4.120 0.000 0.000 0.295 51 V C 0.006 176.128 176.094 0.047 0.000 1.029 51 V CA -1.349 60.972 62.300 0.036 0.000 0.874 51 V CB 1.533 33.376 31.823 0.033 0.000 0.985 51 V HN 1.022 nan 8.190 nan 0.000 0.438 52 L N 7.865 129.103 121.223 0.026 0.000 2.462 52 L HA 0.325 4.665 4.340 0.000 0.000 0.272 52 L C 0.561 177.450 176.870 0.032 0.000 1.166 52 L CA 0.040 54.895 54.840 0.025 0.000 0.880 52 L CB 0.465 42.531 42.059 0.011 0.000 1.142 52 L HN 0.775 nan 8.230 nan 0.000 0.473 53 I N 2.244 122.838 120.570 0.039 0.000 3.491 53 I HA 0.176 4.346 4.170 0.000 0.000 0.332 53 I C 0.304 176.443 176.117 0.035 0.000 1.565 53 I CA -0.358 60.966 61.300 0.039 0.000 1.050 53 I CB -0.450 37.580 38.000 0.050 0.000 1.348 53 I HN 0.608 nan 8.210 nan 0.000 0.506 54 S N 3.331 119.048 115.700 0.028 0.000 2.515 54 S HA 0.262 4.732 4.470 0.000 0.000 0.285 54 S C -0.768 173.860 174.600 0.047 0.000 1.265 54 S CA -0.491 57.726 58.200 0.028 0.000 1.079 54 S CB 0.319 63.523 63.200 0.008 0.000 0.877 54 S HN 0.395 nan 8.310 nan 0.000 0.493 55 P HA -0.007 nan 4.420 nan 0.000 0.225 55 P C 0.344 177.725 177.300 0.135 0.000 1.156 55 P CA 1.084 64.228 63.100 0.073 0.000 0.787 55 P CB 0.031 31.765 31.700 0.056 0.000 0.802 56 H N -1.914 117.159 119.070 0.006 0.000 2.960 56 H HA 0.267 4.823 4.556 0.000 0.000 0.303 56 H C 0.190 175.521 175.328 0.005 0.000 1.412 56 H CA -0.853 55.198 56.048 0.005 0.000 1.227 56 H CB 2.398 32.162 29.762 0.004 0.000 1.912 56 H HN -0.402 nan 8.280 nan 0.000 0.583 57 V N 1.403 120.962 119.914 -0.591 0.000 3.444 57 V HA -0.078 4.042 4.120 0.000 0.000 0.271 57 V C 0.080 176.026 176.094 -0.246 0.000 1.188 57 V CA 1.064 63.131 62.300 -0.388 0.000 1.168 57 V CB -1.298 30.264 31.823 -0.435 0.000 0.810 57 V HN 0.504 nan 8.190 nan 0.000 0.500 58 N N 0.317 118.901 118.700 -0.194 0.000 2.255 58 N HA 0.090 4.830 4.740 0.000 0.000 0.253 58 N C -0.035 175.453 175.510 -0.038 0.000 1.313 58 N CA -0.466 52.540 53.050 -0.074 0.000 0.912 58 N CB 0.092 38.578 38.487 -0.001 0.000 1.145 58 N HN 0.104 nan 8.380 nan 0.000 0.511 59 K N 1.001 121.390 120.400 -0.018 0.000 2.530 59 K HA -0.168 4.152 4.320 0.000 0.000 0.280 59 K C 0.241 176.836 176.600 -0.010 0.000 1.004 59 K CA 0.655 56.934 56.287 -0.013 0.000 1.071 59 K CB -0.184 32.313 32.500 -0.006 0.000 0.876 59 K HN 0.616 nan 8.250 nan 0.000 0.487 60 D N 3.602 123.996 120.400 -0.011 0.000 4.132 60 D HA -0.447 4.193 4.640 0.000 0.000 0.405 60 D C -0.069 176.230 176.300 -0.001 0.000 0.534 60 D CA 3.862 57.858 54.000 -0.007 0.000 1.053 60 D CB -0.732 40.064 40.800 -0.007 0.000 0.375 60 D HN 1.022 nan 8.370 nan 0.000 0.272 61 A N -1.191 121.631 122.820 0.003 0.000 2.783 61 A HA -0.299 4.021 4.320 0.000 0.000 0.292 61 A C 0.579 178.176 177.584 0.021 0.000 1.495 61 A CA 1.925 53.970 52.037 0.013 0.000 0.787 61 A CB -1.849 17.162 19.000 0.017 0.000 1.017 61 A HN 0.477 nan 8.150 nan 0.000 0.516 62 R N 0.132 120.643 120.500 0.018 0.000 3.335 62 R HA 0.149 4.489 4.340 0.000 0.000 0.337 62 R C -0.257 176.066 176.300 0.039 0.000 1.283 62 R CA -0.407 55.712 56.100 0.031 0.000 1.246 62 R CB 0.165 30.477 30.300 0.021 0.000 1.464 62 R HN 0.498 nan 8.270 nan 0.000 0.607 63 D N 2.505 122.929 120.400 0.040 0.000 2.950 63 D HA -0.171 4.469 4.640 0.000 0.000 0.265 63 D C -0.172 176.113 176.300 -0.026 0.000 1.405 63 D CA 0.817 54.808 54.000 -0.016 0.000 0.998 63 D CB 0.326 41.145 40.800 0.031 0.000 1.154 63 D HN 0.230 nan 8.370 nan 0.000 0.586 64 Q N 3.160 122.909 119.800 -0.086 0.000 2.262 64 Q HA 0.106 4.446 4.340 0.000 0.000 0.272 64 Q C -0.897 174.963 176.000 -0.234 0.000 1.076 64 Q CA -0.069 55.706 55.803 -0.046 0.000 0.905 64 Q CB 0.334 29.061 28.738 -0.018 0.000 1.182 64 Q HN 0.462 nan 8.270 nan 0.000 0.390 65 Y N 1.703 122.055 120.300 0.087 0.000 2.519 65 Y HA 0.286 4.836 4.550 0.000 0.000 0.324 65 Y C 0.070 175.958 175.900 -0.021 0.000 1.214 65 Y CA -0.708 57.415 58.100 0.038 0.000 1.260 65 Y CB 1.400 39.897 38.460 0.062 0.000 1.311 65 Y HN 0.592 nan 8.280 nan 0.000 0.505 66 E N 0.595 120.841 120.200 0.077 0.000 2.299 66 E HA 0.678 5.028 4.350 0.000 0.000 0.265 66 E C -1.784 174.673 176.600 -0.238 0.000 0.911 66 E CA -0.934 55.416 56.400 -0.083 0.000 0.789 66 E CB 2.725 32.403 29.700 -0.036 0.000 1.246 66 E HN 0.402 nan 8.360 nan 0.000 0.427 67 I N 0.197 120.580 120.570 -0.311 0.000 3.145 67 I HA 0.379 4.549 4.170 0.000 0.000 0.313 67 I C 0.186 176.226 176.117 -0.130 0.000 1.122 67 I CA -1.011 60.099 61.300 -0.318 0.000 0.987 67 I CB 2.117 39.739 38.000 -0.631 0.000 1.236 67 I HN 0.569 nan 8.210 nan 0.000 0.453 68 R N 0.862 121.325 120.500 -0.061 0.000 2.102 68 R HA 0.233 4.574 4.340 0.000 0.000 0.208 68 R C -0.206 176.097 176.300 0.006 0.000 1.131 68 R CA 0.832 56.915 56.100 -0.028 0.000 1.054 68 R CB -1.034 29.271 30.300 0.008 0.000 0.954 68 R HN 0.723 nan 8.270 nan 0.000 0.465 69 T N 3.138 117.723 114.554 0.052 0.000 2.429 69 T HA -0.210 4.140 4.350 0.000 0.000 0.508 69 T C -0.373 174.383 174.700 0.093 0.000 0.811 69 T CA 0.905 63.047 62.100 0.071 0.000 2.907 69 T CB -1.252 67.660 68.868 0.072 0.000 1.522 69 T HN 0.270 nan 8.240 nan 0.000 0.389 70 H N 2.468 121.517 119.070 -0.034 0.000 2.473 70 H HA 0.637 5.193 4.556 0.000 0.000 0.327 70 H C -0.427 174.868 175.328 -0.054 0.000 1.105 70 H CA -1.148 54.863 56.048 -0.061 0.000 1.280 70 H CB 0.526 30.237 29.762 -0.085 0.000 1.450 70 H HN 0.388 nan 8.280 nan 0.000 0.492 71 L N 4.030 125.130 121.223 -0.204 0.000 2.445 71 L HA 0.646 4.986 4.340 0.000 0.000 0.262 71 L C -0.462 176.242 176.870 -0.275 0.000 0.974 71 L CA -0.747 53.966 54.840 -0.212 0.000 0.822 71 L CB 2.166 44.167 42.059 -0.097 0.000 1.339 71 L HN 0.578 nan 8.230 nan 0.000 0.409 72 R N 1.648 122.019 120.500 -0.215 0.000 2.774 72 R HA 0.757 5.097 4.340 0.000 0.000 0.272 72 R C -1.453 174.788 176.300 -0.098 0.000 1.000 72 R CA -0.925 55.074 56.100 -0.167 0.000 0.906 72 R CB 2.311 32.496 30.300 -0.191 0.000 1.227 72 R HN 0.467 nan 8.270 nan 0.000 0.468 73 L N 2.141 123.321 121.223 -0.072 0.000 2.261 73 L HA 0.332 4.672 4.340 0.000 0.000 0.289 73 L C -0.332 176.512 176.870 -0.043 0.000 1.059 73 L CA -0.835 53.975 54.840 -0.050 0.000 0.816 73 L CB 1.428 43.464 42.059 -0.038 0.000 1.191 73 L HN 0.275 nan 8.230 nan 0.000 0.431 74 V N 2.922 122.813 119.914 -0.038 0.000 2.508 74 V HA 0.068 4.188 4.120 0.000 0.000 0.281 74 V C -0.143 175.938 176.094 -0.022 0.000 1.041 74 V CA 0.062 62.346 62.300 -0.027 0.000 1.016 74 V CB 1.469 33.278 31.823 -0.024 0.000 0.984 74 V HN 0.692 nan 8.190 nan 0.000 0.478 75 D N 4.451 124.841 120.400 -0.018 0.000 2.629 75 D HA 0.575 5.215 4.640 0.000 0.000 0.250 75 D C -0.586 175.708 176.300 -0.011 0.000 1.126 75 D CA -0.527 53.464 54.000 -0.015 0.000 0.852 75 D CB 1.399 42.190 40.800 -0.014 0.000 1.335 75 D HN 0.536 nan 8.370 nan 0.000 0.518 76 I N 2.069 122.633 120.570 -0.010 0.000 2.411 76 I HA 0.384 4.554 4.170 0.000 0.000 0.284 76 I C 0.486 176.599 176.117 -0.007 0.000 1.012 76 I CA -0.977 60.318 61.300 -0.008 0.000 1.119 76 I CB 1.773 39.769 38.000 -0.008 0.000 1.261 76 I HN 0.246 nan 8.210 nan 0.000 0.448 77 V N 4.987 124.898 119.914 -0.006 0.000 2.594 77 V HA -0.010 4.110 4.120 0.000 0.000 0.253 77 V C 0.840 176.932 176.094 -0.005 0.000 1.069 77 V CA 1.881 64.177 62.300 -0.005 0.000 1.082 77 V CB -0.478 31.343 31.823 -0.005 0.000 0.680 77 V HN 0.917 nan 8.190 nan 0.000 0.469 78 E N -0.912 119.285 120.200 -0.004 0.000 2.331 78 E HA 0.308 4.658 4.350 0.000 0.000 0.275 78 E C -2.237 174.360 176.600 -0.004 0.000 0.895 78 E CA -1.591 54.806 56.400 -0.004 0.000 0.753 78 E CB 1.843 31.541 29.700 -0.003 0.000 1.216 78 E HN -0.022 nan 8.360 nan 0.000 0.434 79 P HA -0.077 nan 4.420 nan 0.000 0.228 79 P C -0.213 177.085 177.300 -0.003 0.000 1.151 79 P CA 0.600 63.698 63.100 -0.004 0.000 0.770 79 P CB -0.131 31.567 31.700 -0.004 0.000 0.786 80 T N 2.795 117.347 114.554 -0.003 0.000 2.452 80 T HA -0.172 4.178 4.350 0.000 0.000 0.437 80 T C 1.430 176.128 174.700 -0.002 0.000 1.090 80 T CA 0.725 62.823 62.100 -0.002 0.000 3.910 80 T CB -0.406 68.461 68.868 -0.002 0.000 0.584 80 T HN 0.486 nan 8.240 nan 0.000 0.203 81 E N 4.233 124.432 120.200 -0.002 0.000 2.130 81 E HA -0.297 4.053 4.350 0.000 0.000 0.196 81 E C 1.769 178.368 176.600 -0.002 0.000 0.998 81 E CA 1.847 58.246 56.400 -0.002 0.000 0.806 81 E CB -0.271 29.427 29.700 -0.002 0.000 0.738 81 E HN 0.917 nan 8.360 nan 0.000 0.459 82 K N 0.416 120.815 120.400 -0.001 0.000 2.574 82 K HA 0.002 4.322 4.320 0.000 0.000 0.193 82 K C 1.522 178.121 176.600 -0.001 0.000 1.035 82 K CA 1.443 57.729 56.287 -0.001 0.000 0.982 82 K CB 0.103 32.602 32.500 -0.001 0.000 0.795 82 K HN 0.085 nan 8.250 nan 0.000 0.491 83 T N -0.476 114.077 114.554 -0.001 0.000 3.028 83 T HA 0.031 4.381 4.350 0.000 0.000 0.250 83 T C 1.465 176.164 174.700 -0.002 0.000 0.979 83 T CA 0.426 62.525 62.100 -0.002 0.000 1.004 83 T CB 0.202 69.069 68.868 -0.002 0.000 1.120 83 T HN 0.172 nan 8.240 nan 0.000 0.482 84 V N -0.016 119.897 119.914 -0.002 0.000 3.041 84 V HA 0.110 4.230 4.120 0.000 0.000 0.260 84 V C 1.952 178.044 176.094 -0.003 0.000 1.105 84 V CA 2.086 64.385 62.300 -0.003 0.000 1.125 84 V CB -0.841 30.979 31.823 -0.004 0.000 0.730 84 V HN 0.403 nan 8.190 nan 0.000 0.479 85 D N 1.671 122.070 120.400 -0.002 0.000 2.182 85 D HA -0.149 4.491 4.640 0.000 0.000 0.201 85 D C 2.123 178.422 176.300 -0.001 0.000 0.986 85 D CA 1.581 55.580 54.000 -0.002 0.000 0.847 85 D CB -0.175 40.624 40.800 -0.001 0.000 0.942 85 D HN 0.520 nan 8.370 nan 0.000 0.467 86 A N 0.134 122.954 122.820 -0.001 0.000 1.986 86 A HA -0.152 4.168 4.320 0.000 0.000 0.220 86 A C 2.198 179.781 177.584 -0.001 0.000 1.171 86 A CA 1.749 53.785 52.037 -0.000 0.000 0.640 86 A CB -0.929 18.070 19.000 -0.000 0.000 0.811 86 A HN 0.519 nan 8.150 nan 0.000 0.451 87 L N -3.260 117.962 121.223 -0.002 0.000 2.240 87 L HA 0.089 4.429 4.340 0.000 0.000 0.211 87 L C 2.136 179.005 176.870 -0.003 0.000 1.106 87 L CA 1.725 56.563 54.840 -0.003 0.000 0.793 87 L CB -0.497 41.559 42.059 -0.005 0.000 0.927 87 L HN 0.284 nan 8.230 nan 0.000 0.446 88 M N -0.853 118.746 119.600 -0.003 0.000 2.394 88 M HA 0.065 4.545 4.480 0.000 0.000 0.266 88 M C 1.981 178.280 176.300 -0.001 0.000 1.098 88 M CA 0.732 56.031 55.300 -0.002 0.000 1.149 88 M CB -0.118 32.481 32.600 -0.002 0.000 1.369 88 M HN 0.137 nan 8.290 nan 0.000 0.450 89 R N 0.848 121.348 120.500 -0.000 0.000 2.328 89 R HA 0.013 4.353 4.340 0.000 0.000 0.207 89 R C 1.441 177.742 176.300 0.002 0.000 1.056 89 R CA 0.560 56.661 56.100 0.001 0.000 1.016 89 R CB -0.679 29.621 30.300 0.001 0.000 0.872 89 R HN 0.197 nan 8.270 nan 0.000 0.471 90 L N 1.303 122.527 121.223 0.001 0.000 2.612 90 L HA -0.006 4.334 4.340 0.000 0.000 0.230 90 L C 1.236 178.108 176.870 0.003 0.000 1.140 90 L CA 0.570 55.412 54.840 0.002 0.000 0.896 90 L CB -0.234 41.826 42.059 0.001 0.000 1.065 90 L HN 0.228 nan 8.230 nan 0.000 0.447 91 D N 0.247 120.649 120.400 0.003 0.000 2.149 91 D HA -0.309 4.331 4.640 0.000 0.000 0.194 91 D C 1.871 178.175 176.300 0.006 0.000 1.001 91 D CA 2.104 56.106 54.000 0.003 0.000 0.849 91 D CB -0.616 40.185 40.800 0.003 0.000 0.939 91 D HN 0.410 nan 8.370 nan 0.000 0.449 92 L N -0.176 121.051 121.223 0.007 0.000 2.270 92 L HA -0.010 4.330 4.340 0.000 0.000 0.217 92 L C 2.031 178.908 176.870 0.012 0.000 1.107 92 L CA 1.682 56.527 54.840 0.009 0.000 0.772 92 L CB -1.468 40.596 42.059 0.008 0.000 0.902 92 L HN 0.119 nan 8.230 nan 0.000 0.439 93 A N -0.154 122.673 122.820 0.012 0.000 3.074 93 A HA 0.656 4.976 4.320 0.000 0.000 0.251 93 A C 2.049 179.644 177.584 0.019 0.000 1.695 93 A CA 0.386 52.433 52.037 0.016 0.000 1.343 93 A CB -0.910 18.099 19.000 0.014 0.000 1.078 93 A HN 0.468 nan 8.150 nan 0.000 0.644 94 A N 0.498 123.332 122.820 0.022 0.000 1.958 94 A HA -0.079 4.241 4.320 0.000 0.000 0.221 94 A C 2.255 179.860 177.584 0.035 0.000 1.178 94 A CA 2.041 54.093 52.037 0.025 0.000 0.642 94 A CB -0.938 18.079 19.000 0.028 0.000 0.816 94 A HN 1.014 nan 8.150 nan 0.000 0.453 95 G N -1.197 107.633 108.800 0.051 0.000 2.501 95 G HA2 0.132 4.092 3.960 0.000 0.000 0.220 95 G HA3 0.132 4.092 3.960 0.000 0.000 0.220 95 G C 0.501 175.426 174.900 0.041 0.000 1.114 95 G CA 0.990 46.140 45.100 0.082 0.000 0.757 95 G HN 0.379 nan 8.290 nan 0.000 0.559 96 V N 1.380 121.299 119.914 0.008 0.000 2.350 96 V HA 0.197 4.317 4.120 0.000 0.000 0.276 96 V C -0.518 175.553 176.094 -0.040 0.000 1.028 96 V CA -1.295 60.988 62.300 -0.028 0.000 0.860 96 V CB 1.634 33.449 31.823 -0.013 0.000 0.990 96 V HN 0.122 nan 8.190 nan 0.000 0.453 97 D N 3.843 124.199 120.400 -0.073 0.000 2.358 97 D HA 0.079 4.719 4.640 0.000 0.000 0.258 97 D C 0.888 177.155 176.300 -0.055 0.000 1.223 97 D CA 0.079 54.039 54.000 -0.067 0.000 0.886 97 D CB 1.926 42.666 40.800 -0.099 0.000 1.120 97 D HN 0.459 nan 8.370 nan 0.000 0.482 98 V N 1.802 121.693 119.914 -0.038 0.000 3.590 98 V HA 0.101 4.221 4.120 0.000 0.000 0.265 98 V C 1.161 177.235 176.094 -0.033 0.000 1.239 98 V CA 0.080 62.359 62.300 -0.034 0.000 1.117 98 V CB -0.873 30.936 31.823 -0.024 0.000 0.818 98 V HN 0.770 nan 8.190 nan 0.000 0.451 99 Q N 1.586 121.367 119.800 -0.032 0.000 2.368 99 Q HA -0.253 4.087 4.340 0.000 0.000 0.371 99 Q C 1.129 177.116 176.000 -0.023 0.000 1.284 99 Q CA 0.881 56.668 55.803 -0.027 0.000 1.193 99 Q CB -0.840 27.880 28.738 -0.031 0.000 1.376 99 Q HN 1.004 nan 8.270 nan 0.000 0.320 100 I N -1.821 118.738 120.570 -0.019 0.000 2.700 100 I HA -0.066 4.104 4.170 0.000 0.000 0.261 100 I C 0.796 176.905 176.117 -0.014 0.000 1.219 100 I CA 0.860 62.150 61.300 -0.016 0.000 1.463 100 I CB 0.032 38.025 38.000 -0.013 0.000 1.092 100 I HN 0.308 nan 8.210 nan 0.000 0.452 101 S N 1.514 117.206 115.700 -0.014 0.000 2.499 101 S HA 0.577 5.047 4.470 0.000 0.000 0.275 101 S C -0.569 174.025 174.600 -0.011 0.000 1.257 101 S CA -0.538 57.656 58.200 -0.011 0.000 1.050 101 S CB 0.668 63.862 63.200 -0.011 0.000 0.937 101 S HN 0.436 nan 8.310 nan 0.000 0.490 102 L N 0.000 121.217 121.223 -0.009 0.000 2.949 102 L HA 0.000 4.340 4.340 0.000 0.000 0.249 102 L CA 0.000 54.835 54.840 -0.009 0.000 0.813 102 L CB 0.000 42.053 42.059 -0.010 0.000 0.961 102 L HN 0.000 nan 8.230 nan 0.000 0.502