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 1i4k_1_P DATA FIRST_RESID 2 DATA SEQUENCE PPRPLDVLNR SLKSPVIVRL KGGREFRGTL DGYDIHMNLV LLDAEEIQNG DATA SEQUENCE EVVRKVGSVV IRGDTVVFVS PA 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 2 P HA 0.000 nan 4.420 nan 0.000 0.000 2 P C 0.000 177.300 177.300 -0.000 0.000 0.000 2 P CA 0.000 63.100 63.100 -0.000 0.000 0.000 2 P CB 0.000 31.700 31.700 0.001 0.000 0.000 3 P HA 0.173 nan 4.420 nan 0.000 0.261 3 P C -0.348 176.951 177.300 -0.003 0.000 1.183 3 P CA -0.086 63.013 63.100 -0.002 0.000 0.761 3 P CB 0.663 32.360 31.700 -0.005 0.000 0.785 4 R N 5.090 125.590 120.500 -0.000 0.000 2.316 4 R HA 0.118 4.458 4.340 -0.000 0.000 0.314 4 R C -1.520 174.775 176.300 -0.008 0.000 1.069 4 R CA -1.256 54.844 56.100 0.000 0.000 0.959 4 R CB 0.136 30.441 30.300 0.008 0.000 0.987 4 R HN 0.385 nan 8.270 nan 0.000 0.446 5 P HA -0.192 nan 4.420 nan 0.000 0.216 5 P C 0.879 178.144 177.300 -0.057 0.000 1.150 5 P CA 1.238 64.321 63.100 -0.029 0.000 0.843 5 P CB 0.186 31.874 31.700 -0.021 0.000 0.787 6 L N -1.046 120.151 121.223 -0.044 0.000 2.265 6 L HA -0.184 4.156 4.340 -0.000 0.000 0.215 6 L C 1.569 178.401 176.870 -0.063 0.000 1.117 6 L CA 1.394 56.189 54.840 -0.076 0.000 0.782 6 L CB -0.863 41.220 42.059 0.040 0.000 0.914 6 L HN -0.005 nan 8.230 nan 0.000 0.441 7 D N -0.650 119.742 120.400 -0.013 0.000 2.183 7 D HA -0.132 4.508 4.640 -0.000 0.000 0.203 7 D C 2.259 178.547 176.300 -0.019 0.000 0.969 7 D CA 0.737 54.744 54.000 0.013 0.000 0.842 7 D CB 0.043 40.853 40.800 0.016 0.000 0.957 7 D HN 0.017 nan 8.370 nan 0.000 0.484 8 V N 0.718 120.602 119.914 -0.050 0.000 2.407 8 V HA -0.192 3.928 4.120 -0.000 0.000 0.248 8 V C 2.389 178.427 176.094 -0.094 0.000 1.055 8 V CA 1.102 63.369 62.300 -0.054 0.000 1.049 8 V CB -0.429 31.363 31.823 -0.051 0.000 0.662 8 V HN 0.288 nan 8.190 nan 0.000 0.455 9 L N 0.265 121.366 121.223 -0.205 0.000 2.083 9 L HA -0.183 4.157 4.340 -0.000 0.000 0.209 9 L C 2.584 179.331 176.870 -0.205 0.000 1.083 9 L CA 1.590 56.209 54.840 -0.369 0.000 0.752 9 L CB -0.683 40.824 42.059 -0.919 0.000 0.899 9 L HN 0.472 nan 8.230 nan 0.000 0.433 10 N N 1.021 119.699 118.700 -0.037 0.000 2.058 10 N HA -0.203 4.537 4.740 -0.000 0.000 0.191 10 N C 1.838 177.406 175.510 0.097 0.000 1.037 10 N CA 1.458 54.619 53.050 0.186 0.000 0.848 10 N CB 0.035 38.635 38.487 0.189 0.000 1.021 10 N HN 0.151 nan 8.380 nan 0.000 0.422 11 R N 0.023 120.549 120.500 0.044 0.000 2.377 11 R HA 0.114 4.454 4.340 -0.000 0.000 0.207 11 R C 1.566 177.882 176.300 0.026 0.000 1.075 11 R CA 0.452 56.571 56.100 0.031 0.000 1.035 11 R CB 0.047 30.356 30.300 0.015 0.000 0.857 11 R HN 0.112 nan 8.270 nan 0.000 0.475 12 S N -0.278 115.437 115.700 0.024 0.000 2.540 12 S HA 0.222 4.692 4.470 -0.000 0.000 0.218 12 S C 0.246 174.874 174.600 0.046 0.000 0.977 12 S CA -0.352 57.861 58.200 0.021 0.000 0.918 12 S CB 0.276 63.473 63.200 -0.005 0.000 0.806 12 S HN 0.155 nan 8.310 nan 0.000 0.496 13 L N 2.412 123.680 121.223 0.075 0.000 2.499 13 L HA 0.139 4.479 4.340 -0.000 0.000 0.273 13 L C 0.563 177.466 176.870 0.055 0.000 1.195 13 L CA 0.184 55.077 54.840 0.088 0.000 0.882 13 L CB 0.189 42.311 42.059 0.106 0.000 1.133 13 L HN 0.237 nan 8.230 nan 0.000 0.483 14 K N 0.985 121.414 120.400 0.049 0.000 3.129 14 K HA -0.153 4.167 4.320 -0.000 0.000 0.273 14 K C -0.572 176.047 176.600 0.032 0.000 1.123 14 K CA 0.321 56.630 56.287 0.036 0.000 0.800 14 K CB -1.367 31.150 32.500 0.029 0.000 1.238 14 K HN 0.602 nan 8.250 nan 0.000 0.492 15 S N 0.520 116.241 115.700 0.034 0.000 2.536 15 S HA 0.467 4.937 4.470 -0.000 0.000 0.287 15 S C -2.493 172.127 174.600 0.033 0.000 1.101 15 S CA -1.198 57.020 58.200 0.030 0.000 0.950 15 S CB 2.408 65.624 63.200 0.027 0.000 1.056 15 S HN -0.003 nan 8.310 nan 0.000 0.481 16 P HA 0.280 nan 4.420 nan 0.000 0.271 16 P C -0.695 176.631 177.300 0.042 0.000 1.216 16 P CA -0.213 62.910 63.100 0.039 0.000 0.776 16 P CB 0.637 32.358 31.700 0.035 0.000 0.881 17 V N 0.489 120.435 119.914 0.053 0.000 3.159 17 V HA 0.616 4.736 4.120 -0.000 0.000 0.308 17 V C -0.616 175.527 176.094 0.081 0.000 1.190 17 V CA -1.189 61.148 62.300 0.062 0.000 1.037 17 V CB 2.111 33.967 31.823 0.053 0.000 1.060 17 V HN 0.304 nan 8.190 nan 0.000 0.437 18 I N 1.761 122.393 120.570 0.103 0.000 2.378 18 I HA 0.619 4.789 4.170 -0.000 0.000 0.291 18 I C -0.880 175.312 176.117 0.125 0.000 0.992 18 I CA -0.908 60.466 61.300 0.123 0.000 1.154 18 I CB 1.999 40.095 38.000 0.159 0.000 1.315 18 I HN 0.457 nan 8.210 nan 0.000 0.448 19 V N 6.517 126.475 119.914 0.073 0.000 2.378 19 V HA 0.419 4.539 4.120 -0.000 0.000 0.288 19 V C -0.033 175.976 176.094 -0.143 0.000 1.016 19 V CA -0.716 61.576 62.300 -0.015 0.000 0.840 19 V CB 1.663 33.501 31.823 0.025 0.000 0.994 19 V HN 0.706 nan 8.190 nan 0.000 0.431 20 R N 5.354 125.552 120.500 -0.503 0.000 2.312 20 R HA 0.724 5.064 4.340 -0.000 0.000 0.311 20 R C -1.151 174.931 176.300 -0.362 0.000 1.004 20 R CA -0.361 55.396 56.100 -0.573 0.000 0.902 20 R CB 0.877 30.433 30.300 -1.240 0.000 1.073 20 R HN 0.694 nan 8.270 nan 0.000 0.457 21 L N 3.403 124.524 121.223 -0.170 0.000 2.331 21 L HA 0.464 4.804 4.340 -0.000 0.000 0.268 21 L C -0.068 176.756 176.870 -0.076 0.000 1.015 21 L CA -1.327 53.461 54.840 -0.087 0.000 0.807 21 L CB 1.630 43.690 42.059 0.001 0.000 1.293 21 L HN 0.693 nan 8.230 nan 0.000 0.451 22 K N 0.142 120.516 120.400 -0.043 0.000 2.379 22 K HA 0.464 4.784 4.320 -0.000 0.000 0.284 22 K C 0.575 177.166 176.600 -0.016 0.000 1.044 22 K CA 0.249 56.521 56.287 -0.026 0.000 0.974 22 K CB 0.759 33.251 32.500 -0.014 0.000 0.962 22 K HN 0.829 nan 8.250 nan 0.000 0.474 23 G N 1.481 110.273 108.800 -0.014 0.000 2.284 23 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.201 23 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.201 23 G C 0.762 175.654 174.900 -0.013 0.000 0.998 23 G CA -0.149 44.946 45.100 -0.009 0.000 0.651 23 G HN 1.497 nan 8.290 nan 0.000 0.489 24 G N -0.758 108.027 108.800 -0.024 0.000 2.253 24 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.209 24 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.209 24 G C 0.495 175.371 174.900 -0.040 0.000 0.997 24 G CA 0.624 45.707 45.100 -0.027 0.000 0.640 24 G HN 0.791 nan 8.290 nan 0.000 0.496 25 R N 1.096 121.575 120.500 -0.035 0.000 2.734 25 R HA 0.490 4.830 4.340 -0.000 0.000 0.266 25 R C 0.096 176.365 176.300 -0.051 0.000 1.044 25 R CA 0.433 56.506 56.100 -0.044 0.000 1.128 25 R CB 0.567 30.867 30.300 -0.000 0.000 1.010 25 R HN 0.592 nan 8.270 nan 0.000 0.461 26 E N 0.572 120.714 120.200 -0.097 0.000 2.383 26 E HA 0.442 4.792 4.350 -0.000 0.000 0.275 26 E C -1.554 174.958 176.600 -0.145 0.000 0.918 26 E CA -0.578 55.781 56.400 -0.068 0.000 0.764 26 E CB 1.574 31.231 29.700 -0.071 0.000 1.252 26 E HN 0.255 nan 8.360 nan 0.000 0.449 27 F N 1.106 121.029 119.950 -0.045 0.000 2.556 27 F HA 0.497 5.024 4.527 0.000 0.000 0.314 27 F C -0.292 175.502 175.800 -0.010 0.000 1.106 27 F CA -0.628 57.358 58.000 -0.024 0.000 0.911 27 F CB 1.983 40.969 39.000 -0.024 0.000 1.190 27 F HN 0.184 nan 8.300 nan 0.000 0.448 28 R N 2.370 122.963 120.500 0.155 0.000 2.412 28 R HA 0.686 5.026 4.340 -0.000 0.000 0.304 28 R C -0.324 176.047 176.300 0.118 0.000 1.066 28 R CA -0.639 55.524 56.100 0.105 0.000 0.923 28 R CB 1.534 31.861 30.300 0.046 0.000 1.156 28 R HN 0.859 nan 8.270 nan 0.000 0.513 29 G N 0.314 109.182 108.800 0.114 0.000 2.682 29 G HA2 0.257 4.217 3.960 -0.000 0.000 0.303 29 G HA3 0.257 4.217 3.960 -0.000 0.000 0.303 29 G C -1.102 173.837 174.900 0.066 0.000 1.341 29 G CA -0.395 44.761 45.100 0.093 0.000 0.784 29 G HN 0.213 nan 8.290 nan 0.000 0.497 30 T N 1.079 115.666 114.554 0.054 0.000 2.743 30 T HA 0.373 4.723 4.350 -0.000 0.000 0.293 30 T C 0.046 174.772 174.700 0.044 0.000 0.945 30 T CA -0.100 62.027 62.100 0.044 0.000 1.030 30 T CB 1.098 69.988 68.868 0.037 0.000 0.912 30 T HN 0.455 nan 8.240 nan 0.000 0.483 31 L N 3.701 124.952 121.223 0.047 0.000 2.410 31 L HA 0.279 4.619 4.340 -0.000 0.000 0.273 31 L C 0.527 177.435 176.870 0.063 0.000 1.144 31 L CA 0.562 55.435 54.840 0.055 0.000 0.863 31 L CB 0.500 42.594 42.059 0.058 0.000 1.140 31 L HN 0.648 nan 8.230 nan 0.000 0.463 32 D N 2.732 123.169 120.400 0.062 0.000 2.594 32 D HA 0.436 5.076 4.640 -0.000 0.000 0.256 32 D C -0.252 176.075 176.300 0.046 0.000 1.393 32 D CA 0.497 54.527 54.000 0.049 0.000 0.797 32 D CB 0.417 41.232 40.800 0.026 0.000 1.110 32 D HN 0.735 nan 8.370 nan 0.000 0.495 33 G N 0.015 108.872 108.800 0.094 0.000 2.361 33 G HA2 0.460 4.420 3.960 -0.000 0.000 0.299 33 G HA3 0.460 4.420 3.960 -0.000 0.000 0.299 33 G C -1.868 173.139 174.900 0.178 0.000 1.544 33 G CA -0.433 44.698 45.100 0.052 0.000 0.860 33 G HN 0.317 nan 8.290 nan 0.000 0.610 34 Y N -1.060 119.232 120.300 -0.013 0.000 2.786 34 Y HA 0.621 5.171 4.550 -0.000 0.000 0.365 34 Y C -1.489 174.402 175.900 -0.015 0.000 1.171 34 Y CA -0.941 57.152 58.100 -0.011 0.000 1.214 34 Y CB 0.435 38.890 38.460 -0.007 0.000 1.411 34 Y HN 0.968 nan 8.280 nan 0.000 0.485 35 D N 0.715 121.205 120.400 0.149 0.000 2.614 35 D HA 0.458 5.098 4.640 -0.000 0.000 0.264 35 D C 0.162 176.529 176.300 0.111 0.000 1.092 35 D CA -0.786 53.229 54.000 0.026 0.000 1.071 35 D CB 1.058 41.848 40.800 -0.017 0.000 1.443 35 D HN 0.372 nan 8.370 nan 0.000 0.528 36 I N -0.125 120.410 120.570 -0.057 0.000 2.530 36 I HA -0.201 3.969 4.170 -0.000 0.000 0.257 36 I C 1.671 177.726 176.117 -0.104 0.000 1.179 36 I CA 1.228 62.465 61.300 -0.105 0.000 1.440 36 I CB -0.811 37.047 38.000 -0.237 0.000 1.087 36 I HN 0.426 nan 8.210 nan 0.000 0.440 37 H N -0.669 118.437 119.070 0.060 0.000 2.548 37 H HA 0.193 4.749 4.556 0.000 0.000 0.268 37 H C 1.564 176.918 175.328 0.043 0.000 0.975 37 H CA 0.546 56.618 56.048 0.041 0.000 1.195 37 H CB 0.060 29.838 29.762 0.026 0.000 1.397 37 H HN 0.274 nan 8.280 nan 0.000 0.572 38 M N 0.119 119.815 119.600 0.160 0.000 3.042 38 M HA -0.195 4.285 4.480 -0.000 0.000 0.223 38 M C -1.009 175.350 176.300 0.097 0.000 0.549 38 M CA 0.056 55.424 55.300 0.112 0.000 0.846 38 M CB -0.789 31.851 32.600 0.066 0.000 3.013 38 M HN 0.092 nan 8.290 nan 0.000 0.338 39 N N 1.605 120.374 118.700 0.116 0.000 2.518 39 N HA 0.566 5.306 4.740 -0.000 0.000 0.266 39 N C -0.549 175.005 175.510 0.074 0.000 1.196 39 N CA 0.456 53.547 53.050 0.068 0.000 0.947 39 N CB 0.690 39.217 38.487 0.067 0.000 1.098 39 N HN 0.402 nan 8.380 nan 0.000 0.450 40 L N 0.570 121.808 121.223 0.024 0.000 2.309 40 L HA 0.651 4.991 4.340 -0.000 0.000 0.261 40 L C -0.455 176.404 176.870 -0.019 0.000 1.021 40 L CA -1.086 53.772 54.840 0.030 0.000 0.823 40 L CB 1.989 44.050 42.059 0.004 0.000 1.366 40 L HN 0.044 nan 8.230 nan 0.000 0.423 41 V N 2.426 122.340 119.914 0.000 0.000 2.577 41 V HA 0.516 4.636 4.120 -0.000 0.000 0.303 41 V C -0.446 175.639 176.094 -0.016 0.000 1.042 41 V CA -0.348 61.936 62.300 -0.026 0.000 0.872 41 V CB 2.064 33.881 31.823 -0.011 0.000 0.998 41 V HN 0.462 nan 8.190 nan 0.000 0.423 42 L N 5.371 126.569 121.223 -0.042 0.000 2.341 42 L HA 0.691 5.031 4.340 -0.000 0.000 0.267 42 L C -0.860 176.015 176.870 0.007 0.000 1.009 42 L CA -0.682 54.153 54.840 -0.007 0.000 0.819 42 L CB 2.236 44.292 42.059 -0.005 0.000 1.323 42 L HN 0.387 nan 8.230 nan 0.000 0.425 43 L N 0.849 122.088 121.223 0.027 0.000 2.333 43 L HA 0.413 4.753 4.340 -0.000 0.000 0.269 43 L C -0.037 176.860 176.870 0.045 0.000 1.010 43 L CA -0.690 54.168 54.840 0.031 0.000 0.818 43 L CB 1.510 43.583 42.059 0.024 0.000 1.306 43 L HN 0.681 nan 8.230 nan 0.000 0.430 44 D N 1.904 122.332 120.400 0.046 0.000 2.890 44 D HA -0.176 4.464 4.640 -0.000 0.000 0.226 44 D C -0.753 175.587 176.300 0.067 0.000 1.207 44 D CA 0.842 54.871 54.000 0.049 0.000 0.764 44 D CB -0.017 40.805 40.800 0.037 0.000 0.948 44 D HN 0.698 nan 8.370 nan 0.000 0.404 45 A N 2.563 125.442 122.820 0.099 0.000 2.386 45 A HA 0.772 5.092 4.320 -0.000 0.000 0.308 45 A C -0.390 177.271 177.584 0.127 0.000 1.128 45 A CA -0.669 51.455 52.037 0.146 0.000 0.789 45 A CB 1.391 20.543 19.000 0.254 0.000 1.325 45 A HN 0.269 nan 8.150 nan 0.000 0.437 46 E N 0.598 120.843 120.200 0.074 0.000 2.210 46 E HA 0.354 4.704 4.350 -0.000 0.000 0.266 46 E C -1.046 175.366 176.600 -0.314 0.000 0.883 46 E CA -0.538 55.825 56.400 -0.062 0.000 0.761 46 E CB 2.354 32.020 29.700 -0.057 0.000 1.156 46 E HN 0.692 nan 8.360 nan 0.000 0.412 47 E N 3.666 123.551 120.200 -0.525 0.000 2.331 47 E HA 0.336 4.686 4.350 -0.000 0.000 0.272 47 E C -0.928 175.388 176.600 -0.473 0.000 1.036 47 E CA -0.317 55.486 56.400 -0.995 0.000 0.864 47 E CB 0.780 29.983 29.700 -0.827 0.000 1.035 47 E HN 0.429 nan 8.360 nan 0.000 0.408 48 I N 3.544 123.869 120.570 -0.409 0.000 2.499 48 I HA 0.155 4.325 4.170 -0.000 0.000 0.288 48 I C -0.918 175.105 176.117 -0.157 0.000 1.048 48 I CA -0.760 60.413 61.300 -0.212 0.000 1.062 48 I CB 2.071 39.982 38.000 -0.148 0.000 1.238 48 I HN 0.475 nan 8.210 nan 0.000 0.426 49 Q N 6.992 126.726 119.800 -0.110 0.000 2.357 49 Q HA 0.282 4.622 4.340 -0.000 0.000 0.266 49 Q C -0.448 175.521 176.000 -0.052 0.000 1.021 49 Q CA -0.552 55.207 55.803 -0.075 0.000 0.784 49 Q CB 0.923 29.622 28.738 -0.065 0.000 1.243 49 Q HN 0.606 nan 8.270 nan 0.000 0.465 50 N N 3.228 121.905 118.700 -0.039 0.000 2.777 50 N HA -0.302 4.438 4.740 -0.000 0.000 0.301 50 N C 0.589 176.085 175.510 -0.023 0.000 1.107 50 N CA 1.449 54.484 53.050 -0.025 0.000 0.790 50 N CB -1.362 37.114 38.487 -0.017 0.000 0.980 50 N HN 1.141 nan 8.380 nan 0.000 0.584 51 G N -0.367 108.420 108.800 -0.023 0.000 2.284 51 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.247 51 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.247 51 G C -0.258 174.626 174.900 -0.026 0.000 1.012 51 G CA 0.753 45.842 45.100 -0.019 0.000 0.618 51 G HN 0.715 nan 8.290 nan 0.000 0.521 52 E N -0.223 119.955 120.200 -0.036 0.000 2.227 52 E HA 0.591 4.941 4.350 -0.000 0.000 0.268 52 E C -0.304 176.260 176.600 -0.059 0.000 0.907 52 E CA -0.823 55.553 56.400 -0.040 0.000 0.786 52 E CB 2.271 31.951 29.700 -0.035 0.000 1.191 52 E HN 0.146 nan 8.360 nan 0.000 0.411 53 V N 2.852 122.733 119.914 -0.056 0.000 2.372 53 V HA 0.011 4.131 4.120 -0.000 0.000 0.261 53 V C 1.283 177.335 176.094 -0.070 0.000 1.055 53 V CA -0.013 62.243 62.300 -0.073 0.000 0.930 53 V CB 0.685 32.475 31.823 -0.054 0.000 1.031 53 V HN 0.582 nan 8.190 nan 0.000 0.479 54 V N 3.031 122.887 119.914 -0.095 0.000 3.608 54 V HA 0.441 4.561 4.120 -0.000 0.000 0.269 54 V C 0.608 176.660 176.094 -0.071 0.000 1.245 54 V CA 0.357 62.610 62.300 -0.078 0.000 1.138 54 V CB -0.521 31.251 31.823 -0.084 0.000 0.841 54 V HN 0.789 nan 8.190 nan 0.000 0.451 55 R N -0.012 120.437 120.500 -0.086 0.000 2.739 55 R HA 0.518 4.858 4.340 -0.000 0.000 0.266 55 R C -1.795 174.483 176.300 -0.037 0.000 1.044 55 R CA -0.526 55.544 56.100 -0.050 0.000 0.885 55 R CB 1.425 31.704 30.300 -0.035 0.000 1.260 55 R HN 0.253 nan 8.270 nan 0.000 0.477 56 K N 2.241 122.644 120.400 0.003 0.000 2.397 56 K HA 0.591 4.911 4.320 -0.000 0.000 0.253 56 K C -1.337 175.295 176.600 0.053 0.000 0.932 56 K CA -0.959 55.343 56.287 0.025 0.000 0.795 56 K CB 2.508 35.017 32.500 0.015 0.000 1.159 56 K HN 0.411 nan 8.250 nan 0.000 0.424 57 V N -1.527 118.436 119.914 0.082 0.000 2.971 57 V HA 0.538 4.658 4.120 -0.000 0.000 0.309 57 V C 0.675 176.809 176.094 0.067 0.000 1.130 57 V CA -0.725 61.624 62.300 0.081 0.000 0.964 57 V CB 1.591 33.484 31.823 0.117 0.000 1.029 57 V HN 0.840 nan 8.190 nan 0.000 0.427 58 G N 2.043 110.870 108.800 0.045 0.000 2.421 58 G HA2 0.285 4.245 3.960 -0.000 0.000 0.217 58 G HA3 0.285 4.245 3.960 -0.000 0.000 0.217 58 G C 0.552 175.471 174.900 0.032 0.000 1.143 58 G CA 0.978 46.099 45.100 0.035 0.000 0.784 58 G HN 1.569 nan 8.290 nan 0.000 0.541 59 S N -1.648 114.069 115.700 0.029 0.000 2.550 59 S HA 0.687 5.157 4.470 -0.000 0.000 0.270 59 S C -1.396 173.201 174.600 -0.006 0.000 1.145 59 S CA -0.750 57.456 58.200 0.011 0.000 0.852 59 S CB 2.539 65.740 63.200 0.001 0.000 1.119 59 S HN 0.527 nan 8.310 nan 0.000 0.465 60 V N 0.511 120.393 119.914 -0.053 0.000 2.851 60 V HA 0.634 4.754 4.120 -0.000 0.000 0.307 60 V C -0.933 175.070 176.094 -0.152 0.000 1.129 60 V CA -0.813 61.408 62.300 -0.133 0.000 0.932 60 V CB 1.706 33.334 31.823 -0.324 0.000 1.024 60 V HN 0.869 nan 8.190 nan 0.000 0.426 61 V N 5.207 125.038 119.914 -0.139 0.000 2.347 61 V HA 0.537 4.657 4.120 -0.000 0.000 0.280 61 V C -0.249 175.754 176.094 -0.151 0.000 1.021 61 V CA -0.225 62.009 62.300 -0.110 0.000 0.847 61 V CB 1.331 33.117 31.823 -0.063 0.000 0.990 61 V HN 0.715 nan 8.190 nan 0.000 0.444 62 I N 5.073 125.547 120.570 -0.160 0.000 2.404 62 I HA 0.506 4.676 4.170 -0.000 0.000 0.293 62 I C 0.378 176.446 176.117 -0.081 0.000 0.992 62 I CA -0.778 60.422 61.300 -0.167 0.000 1.149 62 I CB 1.530 39.385 38.000 -0.243 0.000 1.315 62 I HN 0.391 nan 8.210 nan 0.000 0.446 63 R N 3.729 124.193 120.500 -0.060 0.000 2.401 63 R HA 0.119 4.459 4.340 -0.000 0.000 0.299 63 R C 1.215 177.504 176.300 -0.018 0.000 1.064 63 R CA 0.058 56.140 56.100 -0.030 0.000 1.000 63 R CB 1.034 31.317 30.300 -0.028 0.000 0.973 63 R HN 0.960 nan 8.270 nan 0.000 0.438 64 G N 2.292 111.096 108.800 0.006 0.000 2.450 64 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.220 64 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.220 64 G C 1.032 175.936 174.900 0.007 0.000 1.130 64 G CA 0.452 45.565 45.100 0.022 0.000 0.760 64 G HN 0.664 nan 8.290 nan 0.000 0.557 65 D N 0.053 120.449 120.400 -0.007 0.000 2.309 65 D HA -0.077 4.563 4.640 -0.000 0.000 0.212 65 D C 1.687 177.981 176.300 -0.011 0.000 0.968 65 D CA 1.208 55.201 54.000 -0.012 0.000 0.882 65 D CB 0.087 40.873 40.800 -0.025 0.000 0.918 65 D HN 0.277 nan 8.370 nan 0.000 0.503 66 T N -0.371 114.175 114.554 -0.014 0.000 3.040 66 T HA 0.129 4.479 4.350 -0.000 0.000 0.250 66 T C 0.642 175.326 174.700 -0.026 0.000 1.058 66 T CA -0.289 61.801 62.100 -0.016 0.000 0.988 66 T CB 1.144 70.005 68.868 -0.012 0.000 0.993 66 T HN -0.122 nan 8.240 nan 0.000 0.519 67 V N 2.278 122.176 119.914 -0.027 0.000 2.555 67 V HA 0.136 4.256 4.120 -0.000 0.000 0.286 67 V C 1.301 177.369 176.094 -0.042 0.000 1.044 67 V CA 0.116 62.389 62.300 -0.045 0.000 1.026 67 V CB 1.449 33.255 31.823 -0.027 0.000 0.981 67 V HN 0.113 nan 8.190 nan 0.000 0.480 68 V N 4.729 124.582 119.914 -0.102 0.000 2.581 68 V HA 0.252 4.372 4.120 -0.000 0.000 0.240 68 V C 0.213 176.351 176.094 0.073 0.000 1.054 68 V CA 1.129 63.402 62.300 -0.045 0.000 1.076 68 V CB 0.165 31.930 31.823 -0.097 0.000 0.748 68 V HN 0.863 nan 8.190 nan 0.000 0.474 69 F N -2.442 117.514 119.950 0.010 0.000 2.713 69 F HA 0.803 5.330 4.527 -0.000 0.000 0.311 69 F C -1.463 174.337 175.800 0.002 0.000 1.141 69 F CA -1.627 56.374 58.000 0.001 0.000 0.939 69 F CB 1.216 40.216 39.000 0.001 0.000 1.325 69 F HN -0.327 nan 8.300 nan 0.000 0.453 70 V N 1.564 121.709 119.914 0.386 0.000 2.588 70 V HA 0.694 4.814 4.120 -0.000 0.000 0.304 70 V C -0.878 175.365 176.094 0.248 0.000 1.042 70 V CA -0.586 61.860 62.300 0.244 0.000 0.877 70 V CB 1.514 33.381 31.823 0.074 0.000 0.996 70 V HN 0.970 nan 8.190 nan 0.000 0.425 71 S N 5.963 121.807 115.700 0.239 0.000 2.596 71 S HA 0.532 5.002 4.470 -0.000 0.000 0.318 71 S C -2.633 172.014 174.600 0.077 0.000 1.097 71 S CA -1.517 56.757 58.200 0.123 0.000 1.080 71 S CB 1.872 65.143 63.200 0.119 0.000 0.991 71 S HN 0.614 nan 8.310 nan 0.000 0.471 72 P HA 0.169 nan 4.420 nan 0.000 0.252 72 P C 0.479 177.795 177.300 0.027 0.000 1.694 72 P CA 0.080 63.196 63.100 0.027 0.000 1.163 72 P CB -0.454 31.252 31.700 0.009 0.000 1.934 73 A N 0.000 122.844 122.820 0.041 0.000 2.254 73 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 73 A CA 0.000 52.059 52.037 0.036 0.000 0.836 73 A CB 0.000 19.026 19.000 0.044 0.000 0.831 73 A HN 0.000 nan 8.150 nan 0.000 0.486