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 2io3_1_B DATA FIRST_RESID 20 DATA SEQUENCE LKVAGQDGSV VQFKIKRHTP LSKLMKAYCE RQGLSMRQIR FRFDGQPINE DATA SEQUENCE TDTPAQLEME DEDTIDVFQQ QTGG 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 20 L HA 0.000 nan 4.340 nan 0.000 0.000 20 L C 0.000 176.903 176.870 0.054 0.000 0.000 20 L CA 0.000 54.846 54.840 0.010 0.000 0.000 20 L CB 0.000 42.060 42.059 0.002 0.000 0.000 21 K N 2.399 122.826 120.400 0.045 0.000 2.578 21 K HA 0.680 5.000 4.320 0.000 0.000 0.287 21 K C -1.759 174.872 176.600 0.052 0.000 1.010 21 K CA -0.876 55.448 56.287 0.063 0.000 0.889 21 K CB 2.469 34.970 32.500 0.002 0.000 1.514 21 K HN 0.236 nan 8.250 nan 0.000 0.424 22 V N 1.274 121.223 119.914 0.059 0.000 2.384 22 V HA 0.273 4.393 4.120 0.000 0.000 0.257 22 V C -0.374 175.712 176.094 -0.014 0.000 0.969 22 V CA -0.867 61.445 62.300 0.020 0.000 0.910 22 V CB 0.762 32.597 31.823 0.020 0.000 1.150 22 V HN 0.835 nan 8.190 nan 0.000 0.481 23 A N 2.028 124.828 122.820 -0.033 0.000 2.484 23 A HA 0.609 4.929 4.320 0.000 0.000 0.268 23 A C 1.092 178.610 177.584 -0.111 0.000 1.114 23 A CA 0.741 52.743 52.037 -0.058 0.000 0.780 23 A CB 0.072 19.044 19.000 -0.047 0.000 1.061 23 A HN 0.822 nan 8.150 nan 0.000 0.505 24 G N 1.483 110.222 108.800 -0.102 0.000 2.516 24 G HA2 0.372 4.333 3.960 0.000 0.000 0.276 24 G HA3 0.372 4.333 3.960 0.000 0.000 0.276 24 G C 0.512 175.317 174.900 -0.158 0.000 1.390 24 G CA 0.173 45.188 45.100 -0.142 0.000 1.050 24 G HN 0.714 nan 8.290 nan 0.000 0.519 25 Q N -0.313 119.399 119.800 -0.148 0.000 2.178 25 Q HA 0.069 4.409 4.340 0.000 0.000 0.195 25 Q C 2.009 177.982 176.000 -0.045 0.000 0.960 25 Q CA 1.350 57.092 55.803 -0.101 0.000 0.843 25 Q CB -0.508 28.190 28.738 -0.068 0.000 0.927 25 Q HN 0.623 nan 8.270 nan 0.000 0.487 26 D N 1.099 121.476 120.400 -0.039 0.000 2.200 26 D HA -0.160 4.481 4.640 0.000 0.000 0.192 26 D C 1.031 177.320 176.300 -0.018 0.000 1.008 26 D CA 1.871 55.859 54.000 -0.021 0.000 0.872 26 D CB -0.650 40.138 40.800 -0.020 0.000 0.923 26 D HN 0.488 nan 8.370 nan 0.000 0.447 27 G N -0.767 108.017 108.800 -0.026 0.000 2.263 27 G HA2 0.020 3.980 3.960 0.000 0.000 0.207 27 G HA3 0.020 3.980 3.960 0.000 0.000 0.207 27 G C -0.152 174.733 174.900 -0.024 0.000 1.072 27 G CA 0.272 45.360 45.100 -0.021 0.000 0.800 27 G HN 0.641 nan 8.290 nan 0.000 0.491 28 S N -0.491 115.190 115.700 -0.032 0.000 2.693 28 S HA 0.849 5.319 4.470 0.000 0.000 0.276 28 S C 0.313 174.891 174.600 -0.036 0.000 1.192 28 S CA 0.253 58.434 58.200 -0.031 0.000 0.994 28 S CB 1.838 65.019 63.200 -0.031 0.000 1.012 28 S HN 1.678 nan 8.310 nan 0.000 0.550 29 V N 0.339 120.231 119.914 -0.037 0.000 3.566 29 V HA 0.385 4.505 4.120 0.000 0.000 0.254 29 V C -0.977 175.080 176.094 -0.063 0.000 0.864 29 V CA -0.895 61.379 62.300 -0.044 0.000 1.124 29 V CB -0.017 31.783 31.823 -0.039 0.000 0.884 29 V HN 0.532 nan 8.190 nan 0.000 0.504 30 V N 5.348 125.222 119.914 -0.066 0.000 2.370 30 V HA 0.616 4.736 4.120 0.000 0.000 0.279 30 V C 0.101 176.051 176.094 -0.240 0.000 1.029 30 V CA -0.102 62.116 62.300 -0.136 0.000 0.870 30 V CB 1.885 33.674 31.823 -0.056 0.000 0.984 30 V HN 0.952 nan 8.190 nan 0.000 0.451 31 Q N 5.013 124.579 119.800 -0.391 0.000 2.215 31 Q HA 0.739 5.079 4.340 0.000 0.000 0.256 31 Q C -1.232 174.285 176.000 -0.804 0.000 0.972 31 Q CA -0.440 55.126 55.803 -0.394 0.000 0.889 31 Q CB 2.289 30.917 28.738 -0.183 0.000 1.281 31 Q HN 0.443 nan 8.270 nan 0.000 0.456 32 F N -0.992 118.940 119.950 -0.031 0.000 3.698 32 F HA 0.657 5.184 4.527 0.001 0.000 0.330 32 F C -0.415 175.373 175.800 -0.021 0.000 1.176 32 F CA -0.971 57.022 58.000 -0.013 0.000 0.899 32 F CB 1.074 40.073 39.000 -0.001 0.000 1.645 32 F HN 0.482 nan 8.300 nan 0.000 0.522 33 K N 0.122 120.718 120.400 0.326 0.000 2.660 33 K HA 0.766 5.087 4.320 0.000 0.000 0.285 33 K C -1.975 174.676 176.600 0.086 0.000 0.997 33 K CA -0.470 55.898 56.287 0.134 0.000 0.861 33 K CB 2.951 35.508 32.500 0.095 0.000 1.469 33 K HN 0.581 nan 8.250 nan 0.000 0.395 34 I N 0.500 121.084 120.570 0.024 0.000 3.244 34 I HA 0.201 4.372 4.170 0.000 0.000 0.314 34 I C -0.992 175.121 176.117 -0.008 0.000 1.342 34 I CA -1.160 60.138 61.300 -0.004 0.000 0.925 34 I CB 1.944 39.915 38.000 -0.049 0.000 1.321 34 I HN 0.390 nan 8.210 nan 0.000 0.500 35 K N 1.172 121.564 120.400 -0.012 0.000 2.436 35 K HA 0.145 4.465 4.320 0.000 0.000 0.275 35 K C 0.421 177.019 176.600 -0.003 0.000 0.999 35 K CA -0.369 55.916 56.287 -0.003 0.000 0.980 35 K CB 0.787 33.285 32.500 -0.004 0.000 0.919 35 K HN 0.326 nan 8.250 nan 0.000 0.484 36 R N 1.393 121.904 120.500 0.019 0.000 2.187 36 R HA -0.147 4.193 4.340 0.000 0.000 0.215 36 R C 1.427 177.763 176.300 0.060 0.000 1.106 36 R CA 1.745 57.867 56.100 0.036 0.000 0.869 36 R CB -0.938 29.393 30.300 0.052 0.000 0.789 36 R HN 0.624 nan 8.270 nan 0.000 0.447 37 H N -0.050 119.010 119.070 -0.017 0.000 2.606 37 H HA 0.103 4.659 4.556 0.000 0.000 0.283 37 H C -0.544 174.771 175.328 -0.022 0.000 1.084 37 H CA 0.515 56.553 56.048 -0.017 0.000 1.191 37 H CB -0.737 29.018 29.762 -0.011 0.000 1.289 37 H HN 0.071 nan 8.280 nan 0.000 0.628 38 T N 1.329 115.856 114.554 -0.045 0.000 2.907 38 T HA 0.153 4.503 4.350 0.000 0.000 0.298 38 T C -2.514 172.112 174.700 -0.124 0.000 1.017 38 T CA -1.684 60.373 62.100 -0.072 0.000 1.118 38 T CB 0.730 69.570 68.868 -0.048 0.000 0.948 38 T HN 0.180 nan 8.240 nan 0.000 0.531 39 P HA 0.150 nan 4.420 nan 0.000 0.274 39 P C 0.136 177.371 177.300 -0.110 0.000 1.291 39 P CA -0.276 62.754 63.100 -0.117 0.000 0.815 39 P CB 0.173 31.818 31.700 -0.091 0.000 0.897 40 L N 1.868 123.014 121.223 -0.128 0.000 2.675 40 L HA -0.064 4.276 4.340 0.000 0.000 0.238 40 L C 1.877 178.660 176.870 -0.146 0.000 1.155 40 L CA 0.886 55.641 54.840 -0.142 0.000 0.881 40 L CB -1.892 40.061 42.059 -0.176 0.000 1.008 40 L HN 0.215 nan 8.230 nan 0.000 0.443 41 S N -0.134 115.495 115.700 -0.118 0.000 2.387 41 S HA -0.228 4.243 4.470 0.000 0.000 0.230 41 S C 1.860 176.400 174.600 -0.101 0.000 1.035 41 S CA 1.167 59.304 58.200 -0.105 0.000 1.014 41 S CB -0.396 62.758 63.200 -0.076 0.000 0.836 41 S HN 0.580 nan 8.310 nan 0.000 0.466 42 K N 0.717 121.061 120.400 -0.093 0.000 2.418 42 K HA 0.288 4.608 4.320 0.000 0.000 0.195 42 K C 1.722 178.267 176.600 -0.091 0.000 1.035 42 K CA 0.238 56.470 56.287 -0.092 0.000 1.003 42 K CB -0.187 32.261 32.500 -0.086 0.000 0.793 42 K HN 0.416 nan 8.250 nan 0.000 0.494 43 L N 0.191 121.376 121.223 -0.062 0.000 2.599 43 L HA 0.053 4.393 4.340 0.000 0.000 0.230 43 L C 1.497 178.491 176.870 0.206 0.000 1.141 43 L CA 0.650 55.557 54.840 0.113 0.000 0.877 43 L CB 0.151 42.170 42.059 -0.066 0.000 1.009 43 L HN 0.133 nan 8.230 nan 0.000 0.447 44 M N -1.726 117.858 119.600 -0.026 0.000 2.564 44 M HA 0.101 4.582 4.480 0.000 0.000 0.254 44 M C 1.842 178.195 176.300 0.088 0.000 1.299 44 M CA 0.360 55.643 55.300 -0.029 0.000 1.143 44 M CB 0.459 32.733 32.600 -0.544 0.000 1.427 44 M HN -0.093 nan 8.290 nan 0.000 0.538 45 K N 0.854 121.250 120.400 -0.006 0.000 2.147 45 K HA -0.002 4.318 4.320 0.000 0.000 0.205 45 K C 1.999 178.576 176.600 -0.038 0.000 1.049 45 K CA 1.413 57.699 56.287 -0.001 0.000 0.936 45 K CB -0.217 32.264 32.500 -0.032 0.000 0.722 45 K HN 0.288 nan 8.250 nan 0.000 0.446 46 A N 1.124 123.852 122.820 -0.154 0.000 1.845 46 A HA -0.162 4.158 4.320 0.000 0.000 0.215 46 A C 1.799 179.207 177.584 -0.294 0.000 1.195 46 A CA 1.264 53.100 52.037 -0.335 0.000 0.616 46 A CB -0.968 17.620 19.000 -0.687 0.000 0.832 46 A HN 0.332 nan 8.150 nan 0.000 0.443 47 Y N -0.637 119.680 120.300 0.028 0.000 2.639 47 Y HA -0.126 4.424 4.550 0.001 0.000 0.297 47 Y C 2.476 178.443 175.900 0.110 0.000 1.151 47 Y CA 0.233 58.386 58.100 0.089 0.000 1.335 47 Y CB -0.917 37.616 38.460 0.122 0.000 0.994 47 Y HN 0.352 nan 8.280 nan 0.000 0.548 48 C N -0.045 119.370 119.300 0.192 0.000 2.500 48 C HA -0.112 4.348 4.460 0.000 0.000 0.279 48 C C 2.480 177.520 174.990 0.083 0.000 1.288 48 C CA 0.872 59.980 59.018 0.150 0.000 1.710 48 C CB -0.611 27.207 27.740 0.130 0.000 2.052 48 C HN 0.572 nan 8.230 nan 0.000 0.488 49 E N 0.588 120.813 120.200 0.042 0.000 2.077 49 E HA -0.222 4.128 4.350 0.000 0.000 0.193 49 E C 2.085 178.703 176.600 0.030 0.000 0.989 49 E CA 0.739 57.150 56.400 0.019 0.000 0.800 49 E CB -0.300 29.392 29.700 -0.014 0.000 0.746 49 E HN 0.500 nan 8.360 nan 0.000 0.452 50 R N 0.371 120.895 120.500 0.040 0.000 2.395 50 R HA -0.117 4.224 4.340 0.000 0.000 0.203 50 R C 1.046 177.404 176.300 0.096 0.000 1.076 50 R CA 0.816 56.959 56.100 0.073 0.000 1.059 50 R CB 0.208 30.578 30.300 0.116 0.000 0.860 50 R HN 0.132 nan 8.270 nan 0.000 0.476 51 Q N -2.944 116.904 119.800 0.080 0.000 1.892 51 Q HA 0.131 4.471 4.340 0.000 0.000 0.200 51 Q C 0.874 176.900 176.000 0.042 0.000 0.726 51 Q CA 0.722 56.564 55.803 0.064 0.000 0.853 51 Q CB 1.669 30.451 28.738 0.074 0.000 1.211 51 Q HN 0.395 nan 8.270 nan 0.000 0.420 52 G N 1.636 110.461 108.800 0.042 0.000 2.363 52 G HA2 -0.294 3.666 3.960 0.000 0.000 0.238 52 G HA3 -0.294 3.666 3.960 0.000 0.000 0.238 52 G C 0.318 175.237 174.900 0.032 0.000 1.062 52 G CA 0.300 45.418 45.100 0.030 0.000 0.629 52 G HN 0.231 nan 8.290 nan 0.000 0.514 53 L N 2.853 124.096 121.223 0.033 0.000 2.700 53 L HA 0.273 4.613 4.340 0.000 0.000 0.276 53 L C 1.290 178.185 176.870 0.041 0.000 1.200 53 L CA 0.535 55.391 54.840 0.026 0.000 0.951 53 L CB 0.231 42.296 42.059 0.010 0.000 1.226 53 L HN 0.535 nan 8.230 nan 0.000 0.489 54 S N 3.090 118.811 115.700 0.034 0.000 2.584 54 S HA 0.328 4.799 4.470 0.000 0.000 0.273 54 S C 0.998 175.630 174.600 0.054 0.000 1.311 54 S CA -0.922 57.305 58.200 0.045 0.000 1.034 54 S CB 1.551 64.771 63.200 0.033 0.000 0.939 54 S HN 0.606 nan 8.310 nan 0.000 0.513 55 M N 1.091 120.740 119.600 0.082 0.000 2.296 55 M HA -0.078 4.402 4.480 0.000 0.000 0.265 55 M C 2.001 178.347 176.300 0.076 0.000 1.064 55 M CA 1.172 56.538 55.300 0.110 0.000 1.109 55 M CB -0.435 32.264 32.600 0.166 0.000 1.396 55 M HN 0.708 nan 8.290 nan 0.000 0.430 56 R N -0.198 120.336 120.500 0.056 0.000 2.285 56 R HA -0.114 4.226 4.340 0.000 0.000 0.213 56 R C 1.541 177.860 176.300 0.033 0.000 1.068 56 R CA 0.718 56.844 56.100 0.043 0.000 1.004 56 R CB -0.313 30.007 30.300 0.033 0.000 0.873 56 R HN 0.324 nan 8.270 nan 0.000 0.467 57 Q N 0.487 120.304 119.800 0.027 0.000 2.392 57 Q HA 0.272 4.612 4.340 0.000 0.000 0.219 57 Q C 0.518 176.521 176.000 0.005 0.000 0.895 57 Q CA 0.468 56.280 55.803 0.015 0.000 0.929 57 Q CB 0.701 29.446 28.738 0.011 0.000 1.077 57 Q HN 0.433 nan 8.270 nan 0.000 0.532 58 I N -2.036 118.528 120.570 -0.010 0.000 3.002 58 I HA 0.682 4.853 4.170 0.000 0.000 0.310 58 I C -1.025 175.055 176.117 -0.062 0.000 1.087 58 I CA -1.427 59.834 61.300 -0.064 0.000 1.017 58 I CB 2.243 40.143 38.000 -0.166 0.000 1.226 58 I HN -0.222 nan 8.210 nan 0.000 0.443 59 R N 2.401 122.842 120.500 -0.099 0.000 2.626 59 R HA 0.554 4.894 4.340 0.000 0.000 0.274 59 R C -2.039 174.223 176.300 -0.063 0.000 1.031 59 R CA -0.635 55.469 56.100 0.006 0.000 0.898 59 R CB 1.433 31.798 30.300 0.110 0.000 1.222 59 R HN 0.499 nan 8.270 nan 0.000 0.455 60 F N 1.377 121.393 119.950 0.110 0.000 2.377 60 F HA 0.591 5.119 4.527 0.000 0.000 0.328 60 F C 0.646 176.543 175.800 0.161 0.000 1.094 60 F CA -0.710 57.350 58.000 0.101 0.000 1.093 60 F CB 1.004 40.032 39.000 0.047 0.000 1.214 60 F HN 0.163 nan 8.300 nan 0.000 0.518 61 R N 2.173 122.896 120.500 0.373 0.000 2.542 61 R HA 0.184 4.524 4.340 0.000 0.000 0.284 61 R C -1.988 174.522 176.300 0.351 0.000 1.167 61 R CA -0.622 55.681 56.100 0.338 0.000 1.000 61 R CB 1.678 32.208 30.300 0.383 0.000 1.229 61 R HN 0.551 nan 8.270 nan 0.000 0.416 62 F N 4.625 124.651 119.950 0.126 0.000 2.371 62 F HA 0.266 4.793 4.527 0.000 0.000 0.363 62 F C 0.522 176.368 175.800 0.077 0.000 1.122 62 F CA -0.857 57.195 58.000 0.086 0.000 1.129 62 F CB 0.411 39.444 39.000 0.055 0.000 1.173 62 F HN 0.660 nan 8.300 nan 0.000 0.489 63 D N 4.100 124.410 120.400 -0.151 0.000 3.070 63 D HA -0.240 4.400 4.640 0.000 0.000 0.220 63 D C 1.289 177.511 176.300 -0.129 0.000 1.176 63 D CA 1.679 55.508 54.000 -0.285 0.000 0.924 63 D CB -1.176 39.216 40.800 -0.681 0.000 1.124 63 D HN 1.120 nan 8.370 nan 0.000 0.411 64 G N -0.427 108.373 108.800 0.000 0.000 2.491 64 G HA2 -0.264 3.696 3.960 0.000 0.000 0.203 64 G HA3 -0.264 3.696 3.960 0.000 0.000 0.203 64 G C 0.072 174.995 174.900 0.038 0.000 1.052 64 G CA 0.036 45.151 45.100 0.026 0.000 0.675 64 G HN 0.385 nan 8.290 nan 0.000 0.504 65 Q N 3.361 123.166 119.800 0.009 0.000 2.286 65 Q HA 0.342 4.682 4.340 0.000 0.000 0.265 65 Q C -2.206 173.860 176.000 0.109 0.000 1.080 65 Q CA -1.294 54.533 55.803 0.041 0.000 0.906 65 Q CB 0.967 29.714 28.738 0.015 0.000 1.227 65 Q HN 0.382 nan 8.270 nan 0.000 0.409 66 P HA -0.111 nan 4.420 nan 0.000 0.261 66 P C -0.409 176.968 177.300 0.128 0.000 1.183 66 P CA 0.729 63.912 63.100 0.137 0.000 0.761 66 P CB 0.447 32.209 31.700 0.105 0.000 0.785 67 I N 3.006 123.666 120.570 0.151 0.000 2.823 67 I HA 0.188 4.359 4.170 0.000 0.000 0.290 67 I C 1.235 177.375 176.117 0.038 0.000 1.091 67 I CA -0.285 61.068 61.300 0.088 0.000 1.365 67 I CB 0.160 38.187 38.000 0.045 0.000 1.427 67 I HN 0.335 nan 8.210 nan 0.000 0.583 68 N N 2.216 120.915 118.700 -0.001 0.000 2.653 68 N HA 0.238 4.978 4.740 0.000 0.000 0.294 68 N C 0.409 175.883 175.510 -0.061 0.000 1.305 68 N CA -0.633 52.406 53.050 -0.018 0.000 0.827 68 N CB 1.393 39.878 38.487 -0.004 0.000 1.415 68 N HN 0.544 nan 8.380 nan 0.000 0.546 69 E N 0.347 120.514 120.200 -0.055 0.000 1.998 69 E HA -0.113 4.237 4.350 0.000 0.000 0.196 69 E C 0.962 177.517 176.600 -0.076 0.000 1.003 69 E CA 1.490 57.846 56.400 -0.072 0.000 0.829 69 E CB -0.526 29.145 29.700 -0.048 0.000 0.777 69 E HN 0.490 nan 8.360 nan 0.000 0.460 70 T N 1.578 116.097 114.554 -0.058 0.000 3.118 70 T HA -0.072 4.278 4.350 0.000 0.000 0.269 70 T C 0.002 174.654 174.700 -0.080 0.000 1.166 70 T CA 0.807 62.870 62.100 -0.063 0.000 1.073 70 T CB -0.346 68.499 68.868 -0.039 0.000 0.884 70 T HN 0.127 nan 8.240 nan 0.000 0.550 71 D N 0.933 121.288 120.400 -0.075 0.000 2.433 71 D HA 0.437 5.077 4.640 0.000 0.000 0.255 71 D C 0.133 176.358 176.300 -0.125 0.000 1.226 71 D CA 0.055 54.010 54.000 -0.076 0.000 1.015 71 D CB 0.607 41.386 40.800 -0.035 0.000 1.091 71 D HN -0.073 nan 8.370 nan 0.000 0.527 72 T N 0.263 114.742 114.554 -0.126 0.000 2.971 72 T HA 0.285 4.635 4.350 0.000 0.000 0.304 72 T C -2.061 172.586 174.700 -0.089 0.000 1.038 72 T CA -1.130 60.875 62.100 -0.159 0.000 1.007 72 T CB 2.139 70.818 68.868 -0.315 0.000 1.055 72 T HN 0.002 nan 8.240 nan 0.000 0.451 73 P HA -0.217 nan 4.420 nan 0.000 0.218 73 P C 1.355 178.633 177.300 -0.036 0.000 1.152 73 P CA 1.359 64.400 63.100 -0.099 0.000 0.857 73 P CB 0.182 31.815 31.700 -0.111 0.000 0.787 74 A N -0.507 122.314 122.820 0.002 0.000 1.835 74 A HA -0.292 4.029 4.320 0.000 0.000 0.215 74 A C 2.220 179.852 177.584 0.081 0.000 1.199 74 A CA 1.966 54.041 52.037 0.064 0.000 0.615 74 A CB -1.433 17.660 19.000 0.154 0.000 0.838 74 A HN 0.190 nan 8.150 nan 0.000 0.444 75 Q N 0.087 119.941 119.800 0.089 0.000 1.935 75 Q HA -0.194 4.146 4.340 0.000 0.000 0.212 75 Q C 1.821 177.870 176.000 0.082 0.000 1.008 75 Q CA 1.823 57.680 55.803 0.089 0.000 0.868 75 Q CB -0.738 28.035 28.738 0.059 0.000 0.946 75 Q HN 0.755 nan 8.270 nan 0.000 0.418 76 L N 1.450 122.723 121.223 0.082 0.000 2.814 76 L HA -0.024 4.317 4.340 0.000 0.000 0.248 76 L C -0.330 176.661 176.870 0.201 0.000 1.169 76 L CA 0.177 55.107 54.840 0.149 0.000 0.872 76 L CB -1.686 40.497 42.059 0.207 0.000 1.029 76 L HN 0.278 nan 8.230 nan 0.000 0.452 77 E N -0.267 120.010 120.200 0.128 0.000 2.359 77 E HA -0.220 4.130 4.350 0.000 0.000 0.157 77 E C -0.437 176.269 176.600 0.177 0.000 1.718 77 E CA 0.584 57.057 56.400 0.121 0.000 0.620 77 E CB -1.612 28.148 29.700 0.101 0.000 1.057 77 E HN 0.657 nan 8.360 nan 0.000 0.322 78 M N 1.037 120.697 119.600 0.099 0.000 2.578 78 M HA 0.536 5.017 4.480 0.000 0.000 0.321 78 M C 0.274 176.593 176.300 0.031 0.000 1.182 78 M CA -0.748 54.597 55.300 0.074 0.000 0.965 78 M CB 2.055 34.499 32.600 -0.259 0.000 1.694 78 M HN 0.156 nan 8.290 nan 0.000 0.461 79 E N 0.078 120.308 120.200 0.050 0.000 2.586 79 E HA 0.303 4.653 4.350 0.000 0.000 0.232 79 E C -1.399 175.210 176.600 0.015 0.000 0.854 79 E CA -0.973 55.446 56.400 0.031 0.000 0.938 79 E CB 0.843 30.571 29.700 0.047 0.000 1.518 79 E HN 0.619 nan 8.360 nan 0.000 0.400 80 D N 0.520 120.931 120.400 0.018 0.000 2.417 80 D HA 0.040 4.680 4.640 0.000 0.000 0.250 80 D C -0.481 175.830 176.300 0.019 0.000 1.166 80 D CA 0.862 54.871 54.000 0.014 0.000 0.881 80 D CB 0.289 41.099 40.800 0.015 0.000 1.164 80 D HN 0.444 nan 8.370 nan 0.000 0.467 81 E N 1.188 121.396 120.200 0.014 0.000 3.435 81 E HA -0.167 4.183 4.350 0.000 0.000 0.312 81 E C -1.250 175.367 176.600 0.028 0.000 0.869 81 E CA 0.370 56.780 56.400 0.017 0.000 1.112 81 E CB -1.253 28.458 29.700 0.019 0.000 1.561 81 E HN 0.502 nan 8.360 nan 0.000 0.417 82 D N 0.125 120.536 120.400 0.019 0.000 2.277 82 D HA 0.273 4.914 4.640 0.000 0.000 0.249 82 D C -0.305 175.998 176.300 0.006 0.000 1.134 82 D CA 0.144 54.167 54.000 0.039 0.000 0.863 82 D CB 0.955 41.767 40.800 0.020 0.000 1.143 82 D HN -0.038 nan 8.370 nan 0.000 0.458 83 T N 3.132 117.734 114.554 0.079 0.000 2.767 83 T HA 0.417 4.767 4.350 0.000 0.000 0.288 83 T C 0.596 175.375 174.700 0.132 0.000 0.963 83 T CA -0.784 61.358 62.100 0.071 0.000 1.019 83 T CB 0.957 69.870 68.868 0.073 0.000 0.923 83 T HN 0.110 nan 8.240 nan 0.000 0.468 84 I N 1.742 122.347 120.570 0.058 0.000 3.501 84 I HA 0.540 4.710 4.170 0.000 0.000 0.297 84 I C 0.392 176.550 176.117 0.068 0.000 1.199 84 I CA -0.968 60.406 61.300 0.123 0.000 0.987 84 I CB 1.182 39.205 38.000 0.039 0.000 1.365 84 I HN 0.608 nan 8.210 nan 0.000 0.574 85 D N 0.488 120.917 120.400 0.048 0.000 2.732 85 D HA 0.555 5.195 4.640 0.000 0.000 0.229 85 D C -1.493 174.598 176.300 -0.348 0.000 1.152 85 D CA -0.102 53.779 54.000 -0.198 0.000 0.854 85 D CB 3.156 43.823 40.800 -0.223 0.000 1.590 85 D HN 0.089 nan 8.370 nan 0.000 0.468 86 V N 1.965 121.513 119.914 -0.609 0.000 2.588 86 V HA 0.585 4.705 4.120 0.000 0.000 0.304 86 V C -0.753 174.912 176.094 -0.715 0.000 1.042 86 V CA -0.780 61.168 62.300 -0.586 0.000 0.877 86 V CB 1.494 33.021 31.823 -0.493 0.000 0.996 86 V HN 0.367 nan 8.190 nan 0.000 0.425 87 F N 1.254 121.113 119.950 -0.151 0.000 2.546 87 F HA 0.659 5.187 4.527 0.000 0.000 0.320 87 F C 0.130 175.871 175.800 -0.099 0.000 1.076 87 F CA -0.901 57.043 58.000 -0.093 0.000 0.928 87 F CB 1.948 40.914 39.000 -0.055 0.000 1.189 87 F HN 0.441 nan 8.300 nan 0.000 0.465 88 Q N 2.650 122.519 119.800 0.116 0.000 2.314 88 Q HA 0.110 4.451 4.340 0.000 0.000 0.258 88 Q C -0.216 175.819 176.000 0.060 0.000 0.954 88 Q CA -0.464 55.368 55.803 0.047 0.000 0.890 88 Q CB 0.949 29.707 28.738 0.032 0.000 1.210 88 Q HN 0.552 nan 8.270 nan 0.000 0.410 89 Q N 3.316 123.136 119.800 0.033 0.000 2.315 89 Q HA -0.043 4.297 4.340 0.000 0.000 0.289 89 Q C -1.061 174.949 176.000 0.016 0.000 1.044 89 Q CA 0.312 56.130 55.803 0.025 0.000 0.920 89 Q CB 0.480 29.229 28.738 0.019 0.000 1.214 89 Q HN 0.819 nan 8.270 nan 0.000 0.392 90 Q N 1.809 121.612 119.800 0.005 0.000 2.301 90 Q HA 0.751 5.091 4.340 0.000 0.000 0.267 90 Q C -0.921 175.075 176.000 -0.006 0.000 1.035 90 Q CA -0.825 54.977 55.803 -0.003 0.000 0.856 90 Q CB 2.003 30.730 28.738 -0.017 0.000 1.337 90 Q HN 0.751 nan 8.270 nan 0.000 0.450 91 T N -2.362 112.189 114.554 -0.005 0.000 2.853 91 T HA 0.834 5.184 4.350 0.000 0.000 0.311 91 T C -0.411 174.286 174.700 -0.006 0.000 1.307 91 T CA -0.235 61.861 62.100 -0.005 0.000 1.019 91 T CB 1.705 70.572 68.868 -0.001 0.000 1.264 91 T HN 1.057 nan 8.240 nan 0.000 0.497 92 G N -1.288 107.508 108.800 -0.006 0.000 2.576 92 G HA2 0.854 4.814 3.960 0.000 0.000 0.290 92 G HA3 0.854 4.814 3.960 0.000 0.000 0.290 92 G C -0.572 174.325 174.900 -0.005 0.000 1.442 92 G CA -0.154 44.942 45.100 -0.006 0.000 0.792 92 G HN 1.671 nan 8.290 nan 0.000 0.491 93 G N 0.000 108.797 108.800 -0.005 0.000 0.000 93 G HA2 0.000 3.960 3.960 0.000 0.000 0.000 93 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 93 G CA 0.000 45.097 45.100 -0.004 0.000 0.000 93 G HN 0.000 nan 8.290 nan 0.000 0.000