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_D 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 0.000 177.299 177.300 -0.002 0.000 0.000 2 P CA 0.000 63.099 63.100 -0.001 0.000 0.000 2 P CB 0.000 31.700 31.700 -0.000 0.000 0.000 3 P HA 0.053 nan 4.420 nan 0.000 0.264 3 P C -0.105 177.192 177.300 -0.005 0.000 1.173 3 P CA 0.242 63.339 63.100 -0.005 0.000 0.761 3 P CB 0.737 32.432 31.700 -0.007 0.000 0.794 4 R N 4.102 124.600 120.500 -0.004 0.000 2.308 4 R HA 0.168 4.509 4.340 0.002 0.000 0.305 4 R C -1.559 174.733 176.300 -0.015 0.000 1.053 4 R CA -1.440 54.657 56.100 -0.004 0.000 0.957 4 R CB 0.236 30.538 30.300 0.003 0.000 1.022 4 R HN 0.361 nan 8.270 nan 0.000 0.461 5 P HA -0.160 nan 4.420 nan 0.000 0.216 5 P C 1.049 178.312 177.300 -0.062 0.000 1.150 5 P CA 0.926 64.007 63.100 -0.030 0.000 0.837 5 P CB 0.255 31.945 31.700 -0.017 0.000 0.786 6 L N -0.231 120.959 121.223 -0.054 0.000 2.141 6 L HA -0.128 4.213 4.340 0.002 0.000 0.209 6 L C 1.650 178.438 176.870 -0.138 0.000 1.094 6 L CA 1.830 56.606 54.840 -0.106 0.000 0.763 6 L CB -1.625 40.440 42.059 0.010 0.000 0.908 6 L HN 0.087 nan 8.230 nan 0.000 0.437 7 D N -0.283 120.086 120.400 -0.052 0.000 2.309 7 D HA -0.100 4.541 4.640 0.002 0.000 0.212 7 D C 2.188 178.449 176.300 -0.065 0.000 0.968 7 D CA 0.706 54.689 54.000 -0.029 0.000 0.882 7 D CB 0.480 41.278 40.800 -0.003 0.000 0.918 7 D HN 0.190 nan 8.370 nan 0.000 0.503 8 V N 0.900 120.759 119.914 -0.093 0.000 2.871 8 V HA -0.122 3.999 4.120 0.002 0.000 0.256 8 V C 2.311 178.322 176.094 -0.138 0.000 1.082 8 V CA 0.602 62.850 62.300 -0.086 0.000 1.105 8 V CB 0.086 31.871 31.823 -0.064 0.000 0.713 8 V HN 0.193 nan 8.190 nan 0.000 0.473 9 L N 0.449 121.508 121.223 -0.274 0.000 2.095 9 L HA -0.030 4.312 4.340 0.002 0.000 0.204 9 L C 2.394 179.067 176.870 -0.329 0.000 1.080 9 L CA 1.609 56.202 54.840 -0.412 0.000 0.759 9 L CB -1.695 39.843 42.059 -0.869 0.000 0.914 9 L HN 0.412 nan 8.230 nan 0.000 0.439 10 N N 1.020 119.549 118.700 -0.285 0.000 2.149 10 N HA -0.253 4.488 4.740 0.002 0.000 0.188 10 N C 1.927 177.464 175.510 0.046 0.000 1.019 10 N CA 1.247 54.339 53.050 0.071 0.000 0.857 10 N CB 0.042 38.620 38.487 0.151 0.000 0.997 10 N HN 0.280 nan 8.380 nan 0.000 0.426 11 R N -0.213 120.282 120.500 -0.009 0.000 2.276 11 R HA 0.149 4.490 4.340 0.002 0.000 0.203 11 R C 1.012 177.312 176.300 0.001 0.000 1.017 11 R CA 0.635 56.736 56.100 0.002 0.000 1.010 11 R CB 0.147 30.442 30.300 -0.009 0.000 0.900 11 R HN 0.064 nan 8.270 nan 0.000 0.469 12 S N 0.216 115.908 115.700 -0.012 0.000 2.556 12 S HA 0.206 4.677 4.470 0.002 0.000 0.216 12 S C 0.289 174.904 174.600 0.023 0.000 0.970 12 S CA -0.392 57.807 58.200 -0.003 0.000 0.912 12 S CB 0.236 63.422 63.200 -0.024 0.000 0.790 12 S HN 0.206 nan 8.310 nan 0.000 0.504 13 L N 2.455 123.708 121.223 0.051 0.000 2.578 13 L HA 0.026 4.367 4.340 0.002 0.000 0.279 13 L C 0.676 177.575 176.870 0.047 0.000 1.227 13 L CA 0.495 55.379 54.840 0.074 0.000 0.900 13 L CB 0.083 42.203 42.059 0.101 0.000 1.144 13 L HN 0.311 nan 8.230 nan 0.000 0.496 14 K N 0.354 120.780 120.400 0.043 0.000 3.423 14 K HA -0.136 4.185 4.320 0.002 0.000 0.306 14 K C -0.336 176.280 176.600 0.027 0.000 1.331 14 K CA 0.474 56.780 56.287 0.031 0.000 0.905 14 K CB -1.341 31.175 32.500 0.027 0.000 1.332 14 K HN 0.607 nan 8.250 nan 0.000 0.473 15 S N 0.546 116.263 115.700 0.028 0.000 2.568 15 S HA 0.511 4.982 4.470 0.002 0.000 0.293 15 S C -2.613 172.004 174.600 0.028 0.000 1.089 15 S CA -1.272 56.943 58.200 0.025 0.000 0.945 15 S CB 2.221 65.434 63.200 0.021 0.000 1.077 15 S HN -0.040 nan 8.310 nan 0.000 0.485 16 P HA 0.245 nan 4.420 nan 0.000 0.268 16 P C -0.761 176.561 177.300 0.037 0.000 1.204 16 P CA -0.146 62.974 63.100 0.034 0.000 0.768 16 P CB 0.473 32.191 31.700 0.031 0.000 0.842 17 V N 1.009 120.950 119.914 0.045 0.000 3.114 17 V HA 0.605 4.726 4.120 0.002 0.000 0.308 17 V C -0.553 175.579 176.094 0.064 0.000 1.168 17 V CA -1.191 61.140 62.300 0.053 0.000 1.015 17 V CB 2.164 34.014 31.823 0.045 0.000 1.050 17 V HN 0.301 nan 8.190 nan 0.000 0.433 18 I N 1.947 122.564 120.570 0.078 0.000 2.377 18 I HA 0.643 4.814 4.170 0.002 0.000 0.293 18 I C -0.861 175.280 176.117 0.040 0.000 0.987 18 I CA -0.959 60.384 61.300 0.073 0.000 1.185 18 I CB 2.017 40.080 38.000 0.105 0.000 1.341 18 I HN 0.466 nan 8.210 nan 0.000 0.455 19 V N 6.020 125.929 119.914 -0.008 0.000 2.444 19 V HA 0.421 4.542 4.120 0.002 0.000 0.294 19 V C -0.131 175.828 176.094 -0.225 0.000 1.022 19 V CA -0.774 61.470 62.300 -0.094 0.000 0.850 19 V CB 1.707 33.528 31.823 -0.003 0.000 0.992 19 V HN 0.610 nan 8.190 nan 0.000 0.426 20 R N 4.513 124.660 120.500 -0.588 0.000 2.254 20 R HA 0.676 5.017 4.340 0.002 0.000 0.318 20 R C -0.905 175.211 176.300 -0.306 0.000 1.031 20 R CA -0.039 55.700 56.100 -0.603 0.000 0.905 20 R CB 0.500 30.028 30.300 -1.287 0.000 1.050 20 R HN 0.726 nan 8.270 nan 0.000 0.456 21 L N 2.960 124.102 121.223 -0.134 0.000 2.335 21 L HA 0.537 4.879 4.340 0.002 0.000 0.268 21 L C 0.222 177.069 176.870 -0.038 0.000 1.016 21 L CA -1.286 53.524 54.840 -0.049 0.000 0.805 21 L CB 1.350 43.429 42.059 0.033 0.000 1.311 21 L HN 0.494 nan 8.230 nan 0.000 0.456 22 K N 0.217 120.610 120.400 -0.010 0.000 2.326 22 K HA 0.356 4.677 4.320 0.002 0.000 0.275 22 K C 0.631 177.232 176.600 0.001 0.000 1.018 22 K CA 0.644 56.930 56.287 -0.001 0.000 0.962 22 K CB 0.640 33.144 32.500 0.007 0.000 0.953 22 K HN 0.879 nan 8.250 nan 0.000 0.475 23 G N 1.022 109.822 108.800 0.001 0.000 2.141 23 G HA2 -0.182 3.779 3.960 0.002 0.000 0.231 23 G HA3 -0.182 3.779 3.960 0.002 0.000 0.231 23 G C 0.696 175.592 174.900 -0.007 0.000 0.984 23 G CA 0.239 45.339 45.100 0.000 0.000 0.660 23 G HN 1.112 nan 8.290 nan 0.000 0.525 24 G N -0.963 107.830 108.800 -0.012 0.000 2.176 24 G HA2 -0.241 3.720 3.960 0.002 0.000 0.253 24 G HA3 -0.241 3.720 3.960 0.002 0.000 0.253 24 G C 0.381 175.259 174.900 -0.036 0.000 0.979 24 G CA 1.293 46.382 45.100 -0.019 0.000 0.641 24 G HN 1.257 nan 8.290 nan 0.000 0.530 25 R N 0.806 121.285 120.500 -0.035 0.000 2.457 25 R HA 0.639 4.980 4.340 0.002 0.000 0.284 25 R C -0.280 175.984 176.300 -0.060 0.000 1.024 25 R CA -0.166 55.903 56.100 -0.052 0.000 1.025 25 R CB 0.739 31.032 30.300 -0.011 0.000 1.063 25 R HN 0.399 nan 8.270 nan 0.000 0.493 26 E N 3.123 123.255 120.200 -0.113 0.000 2.390 26 E HA 0.311 4.662 4.350 0.002 0.000 0.277 26 E C -1.828 174.673 176.600 -0.166 0.000 0.939 26 E CA -0.653 55.691 56.400 -0.093 0.000 0.769 26 E CB 1.319 30.957 29.700 -0.103 0.000 1.251 26 E HN 0.419 nan 8.360 nan 0.000 0.450 27 F N 1.476 121.382 119.950 -0.073 0.000 2.551 27 F HA 0.551 5.079 4.527 0.002 0.000 0.316 27 F C -0.083 175.695 175.800 -0.036 0.000 1.089 27 F CA -0.641 57.332 58.000 -0.045 0.000 0.915 27 F CB 2.166 41.143 39.000 -0.039 0.000 1.186 27 F HN 0.267 nan 8.300 nan 0.000 0.456 28 R N 1.805 122.396 120.500 0.152 0.000 2.513 28 R HA 0.787 5.129 4.340 0.002 0.000 0.301 28 R C -0.356 176.020 176.300 0.127 0.000 0.968 28 R CA -0.819 55.341 56.100 0.099 0.000 0.872 28 R CB 1.947 32.271 30.300 0.040 0.000 1.177 28 R HN 0.901 nan 8.270 nan 0.000 0.444 29 G N 0.435 109.296 108.800 0.101 0.000 2.428 29 G HA2 0.198 4.159 3.960 0.002 0.000 0.305 29 G HA3 0.198 4.159 3.960 0.002 0.000 0.305 29 G C -1.389 173.546 174.900 0.058 0.000 1.260 29 G CA -0.438 44.714 45.100 0.086 0.000 0.853 29 G HN 0.318 nan 8.290 nan 0.000 0.480 30 T N 0.927 115.508 114.554 0.046 0.000 2.779 30 T HA 0.493 4.845 4.350 0.002 0.000 0.280 30 T C -0.335 174.385 174.700 0.033 0.000 0.987 30 T CA -0.225 61.897 62.100 0.037 0.000 0.966 30 T CB 1.500 70.386 68.868 0.031 0.000 0.933 30 T HN 0.580 nan 8.240 nan 0.000 0.442 31 L N 3.189 124.433 121.223 0.036 0.000 2.361 31 L HA 0.334 4.675 4.340 0.002 0.000 0.278 31 L C 0.454 177.357 176.870 0.054 0.000 1.113 31 L CA 0.522 55.389 54.840 0.044 0.000 0.849 31 L CB 0.545 42.632 42.059 0.047 0.000 1.155 31 L HN 0.615 nan 8.230 nan 0.000 0.452 32 D N 2.721 123.151 120.400 0.049 0.000 2.500 32 D HA 0.412 5.054 4.640 0.002 0.000 0.217 32 D C -0.042 176.284 176.300 0.043 0.000 1.159 32 D CA 0.586 54.612 54.000 0.042 0.000 0.828 32 D CB 0.690 41.502 40.800 0.019 0.000 1.039 32 D HN 0.699 nan 8.370 nan 0.000 0.512 33 G N -0.293 108.556 108.800 0.080 0.000 2.411 33 G HA2 0.458 4.419 3.960 0.002 0.000 0.295 33 G HA3 0.458 4.419 3.960 0.002 0.000 0.295 33 G C -1.870 173.110 174.900 0.134 0.000 1.542 33 G CA -0.691 44.433 45.100 0.040 0.000 0.814 33 G HN 0.100 nan 8.290 nan 0.000 0.557 34 Y N -0.841 119.445 120.300 -0.024 0.000 2.741 34 Y HA 0.784 5.335 4.550 0.001 0.000 0.339 34 Y C -1.204 174.675 175.900 -0.035 0.000 1.226 34 Y CA -0.815 57.270 58.100 -0.025 0.000 1.072 34 Y CB 1.157 39.606 38.460 -0.019 0.000 1.331 34 Y HN 0.915 nan 8.280 nan 0.000 0.453 35 D N -0.055 120.375 120.400 0.049 0.000 2.798 35 D HA 0.378 5.019 4.640 0.002 0.000 0.308 35 D C 0.409 176.722 176.300 0.023 0.000 1.187 35 D CA -0.677 53.277 54.000 -0.077 0.000 1.033 35 D CB 0.666 41.391 40.800 -0.126 0.000 1.445 35 D HN 0.590 nan 8.370 nan 0.000 0.550 36 I N -0.323 120.149 120.570 -0.164 0.000 2.163 36 I HA -0.257 3.914 4.170 0.002 0.000 0.243 36 I C 1.648 177.715 176.117 -0.083 0.000 1.085 36 I CA 1.100 62.304 61.300 -0.160 0.000 1.347 36 I CB -0.513 37.304 38.000 -0.304 0.000 1.044 36 I HN 0.375 nan 8.210 nan 0.000 0.408 37 H N 0.447 119.544 119.070 0.046 0.000 2.567 37 H HA -0.013 4.543 4.556 0.001 0.000 0.276 37 H C 1.405 176.759 175.328 0.043 0.000 1.016 37 H CA 0.588 56.656 56.048 0.034 0.000 1.186 37 H CB -0.387 29.387 29.762 0.020 0.000 1.351 37 H HN 0.358 nan 8.280 nan 0.000 0.605 38 M N 0.379 120.061 119.600 0.136 0.000 2.808 38 M HA -0.206 4.276 4.480 0.002 0.000 0.212 38 M C -1.096 175.267 176.300 0.105 0.000 0.518 38 M CA 0.073 55.444 55.300 0.117 0.000 0.702 38 M CB -0.766 31.880 32.600 0.078 0.000 2.583 38 M HN 0.141 nan 8.290 nan 0.000 0.608 39 N N 1.661 120.431 118.700 0.117 0.000 2.518 39 N HA 0.554 5.295 4.740 0.002 0.000 0.266 39 N C -0.495 175.056 175.510 0.069 0.000 1.196 39 N CA 0.301 53.395 53.050 0.074 0.000 0.947 39 N CB 0.718 39.252 38.487 0.078 0.000 1.098 39 N HN 0.448 nan 8.380 nan 0.000 0.450 40 L N 0.645 121.880 121.223 0.020 0.000 2.323 40 L HA 0.673 5.014 4.340 0.002 0.000 0.265 40 L C -0.363 176.488 176.870 -0.032 0.000 1.012 40 L CA -1.158 53.693 54.840 0.018 0.000 0.820 40 L CB 1.861 43.912 42.059 -0.013 0.000 1.334 40 L HN 0.030 nan 8.230 nan 0.000 0.427 41 V N 2.763 122.668 119.914 -0.015 0.000 2.577 41 V HA 0.494 4.615 4.120 0.002 0.000 0.303 41 V C -0.377 175.699 176.094 -0.031 0.000 1.042 41 V CA -0.364 61.913 62.300 -0.039 0.000 0.872 41 V CB 2.206 34.017 31.823 -0.020 0.000 0.998 41 V HN 0.481 nan 8.190 nan 0.000 0.423 42 L N 5.428 126.616 121.223 -0.059 0.000 2.362 42 L HA 0.652 4.993 4.340 0.002 0.000 0.271 42 L C -0.757 176.110 176.870 -0.005 0.000 1.002 42 L CA -0.590 54.235 54.840 -0.025 0.000 0.818 42 L CB 2.186 44.225 42.059 -0.033 0.000 1.298 42 L HN 0.411 nan 8.230 nan 0.000 0.420 43 L N 1.162 122.395 121.223 0.016 0.000 2.334 43 L HA 0.378 4.719 4.340 0.002 0.000 0.270 43 L C -0.144 176.747 176.870 0.036 0.000 1.018 43 L CA -0.633 54.220 54.840 0.021 0.000 0.811 43 L CB 1.310 43.379 42.059 0.017 0.000 1.271 43 L HN 0.646 nan 8.230 nan 0.000 0.443 44 D N 1.540 121.962 120.400 0.038 0.000 2.980 44 D HA -0.129 4.513 4.640 0.002 0.000 0.218 44 D C -0.797 175.541 176.300 0.063 0.000 1.225 44 D CA 0.959 54.985 54.000 0.043 0.000 0.804 44 D CB -0.092 40.727 40.800 0.033 0.000 0.906 44 D HN 0.753 nan 8.370 nan 0.000 0.396 45 A N 3.039 125.914 122.820 0.092 0.000 2.423 45 A HA 0.775 5.096 4.320 0.002 0.000 0.304 45 A C -0.322 177.347 177.584 0.142 0.000 1.104 45 A CA -0.440 51.685 52.037 0.147 0.000 0.757 45 A CB 1.433 20.574 19.000 0.235 0.000 1.313 45 A HN 0.444 nan 8.150 nan 0.000 0.423 46 E N 0.630 120.890 120.200 0.101 0.000 2.266 46 E HA 0.539 4.890 4.350 0.002 0.000 0.268 46 E C -0.967 175.464 176.600 -0.282 0.000 0.879 46 E CA -0.711 55.670 56.400 -0.033 0.000 0.762 46 E CB 2.060 31.733 29.700 -0.044 0.000 1.199 46 E HN 0.592 nan 8.360 nan 0.000 0.422 47 E N 3.356 123.273 120.200 -0.472 0.000 2.134 47 E HA 0.302 4.653 4.350 0.002 0.000 0.278 47 E C -1.155 175.168 176.600 -0.461 0.000 0.959 47 E CA -0.790 55.057 56.400 -0.921 0.000 0.783 47 E CB 0.843 30.047 29.700 -0.827 0.000 1.095 47 E HN 0.449 nan 8.360 nan 0.000 0.399 48 I N 3.701 124.026 120.570 -0.408 0.000 2.412 48 I HA 0.170 4.341 4.170 0.002 0.000 0.296 48 I C -0.385 175.622 176.117 -0.183 0.000 0.987 48 I CA -0.438 60.730 61.300 -0.219 0.000 1.180 48 I CB 1.783 39.693 38.000 -0.151 0.000 1.340 48 I HN 0.441 nan 8.210 nan 0.000 0.455 49 Q N 5.797 125.524 119.800 -0.122 0.000 2.394 49 Q HA 0.427 4.768 4.340 0.002 0.000 0.261 49 Q C -1.064 174.901 176.000 -0.058 0.000 1.023 49 Q CA -0.321 55.430 55.803 -0.086 0.000 0.720 49 Q CB 0.457 29.150 28.738 -0.074 0.000 1.241 49 Q HN 0.511 nan 8.270 nan 0.000 0.483 50 N N 3.357 122.029 118.700 -0.048 0.000 2.726 50 N HA -0.200 4.541 4.740 0.002 0.000 0.253 50 N C 0.402 175.894 175.510 -0.030 0.000 1.059 50 N CA 1.166 54.197 53.050 -0.031 0.000 0.701 50 N CB -1.403 37.070 38.487 -0.024 0.000 0.899 50 N HN 1.109 nan 8.380 nan 0.000 0.548 51 G N -0.553 108.227 108.800 -0.034 0.000 2.175 51 G HA2 -0.354 3.607 3.960 0.002 0.000 0.265 51 G HA3 -0.354 3.607 3.960 0.002 0.000 0.265 51 G C -0.139 174.740 174.900 -0.035 0.000 0.979 51 G CA 1.076 46.158 45.100 -0.029 0.000 0.663 51 G HN 0.733 nan 8.290 nan 0.000 0.533 52 E N -0.381 119.791 120.200 -0.046 0.000 2.248 52 E HA 0.525 4.877 4.350 0.002 0.000 0.267 52 E C 0.141 176.701 176.600 -0.066 0.000 0.877 52 E CA -0.895 55.477 56.400 -0.047 0.000 0.759 52 E CB 1.950 31.627 29.700 -0.038 0.000 1.182 52 E HN 0.078 nan 8.360 nan 0.000 0.418 53 V N 4.534 124.411 119.914 -0.062 0.000 2.572 53 V HA 0.017 4.138 4.120 0.002 0.000 0.291 53 V C 1.076 177.127 176.094 -0.072 0.000 1.039 53 V CA 0.240 62.493 62.300 -0.078 0.000 1.055 53 V CB 1.005 32.793 31.823 -0.059 0.000 0.969 53 V HN 0.684 nan 8.190 nan 0.000 0.482 54 V N 2.042 121.899 119.914 -0.095 0.000 3.502 54 V HA 0.551 4.672 4.120 0.002 0.000 0.288 54 V C 0.338 176.394 176.094 -0.062 0.000 1.461 54 V CA 0.077 62.333 62.300 -0.074 0.000 1.029 54 V CB -0.222 31.552 31.823 -0.081 0.000 0.843 54 V HN 0.897 nan 8.190 nan 0.000 0.438 55 R N 0.391 120.847 120.500 -0.073 0.000 3.466 55 R HA 0.394 4.735 4.340 0.002 0.000 0.262 55 R C -2.031 174.253 176.300 -0.028 0.000 0.997 55 R CA -0.487 55.590 56.100 -0.038 0.000 0.978 55 R CB 1.186 31.474 30.300 -0.019 0.000 1.256 55 R HN 0.296 nan 8.270 nan 0.000 0.536 56 K N 2.739 123.142 120.400 0.005 0.000 2.345 56 K HA 0.571 4.892 4.320 0.002 0.000 0.255 56 K C -1.050 175.578 176.600 0.046 0.000 0.934 56 K CA -0.896 55.406 56.287 0.026 0.000 0.801 56 K CB 2.486 34.995 32.500 0.015 0.000 1.137 56 K HN 0.400 nan 8.250 nan 0.000 0.424 57 V N -1.392 118.567 119.914 0.074 0.000 2.925 57 V HA 0.564 4.686 4.120 0.002 0.000 0.311 57 V C 0.682 176.812 176.094 0.060 0.000 1.104 57 V CA -0.698 61.644 62.300 0.070 0.000 0.954 57 V CB 1.633 33.514 31.823 0.097 0.000 1.022 57 V HN 0.828 nan 8.190 nan 0.000 0.427 58 G N 1.995 110.819 108.800 0.040 0.000 2.448 58 G HA2 0.293 4.254 3.960 0.002 0.000 0.218 58 G HA3 0.293 4.254 3.960 0.002 0.000 0.218 58 G C 0.530 175.446 174.900 0.027 0.000 1.135 58 G CA 0.885 46.004 45.100 0.031 0.000 0.784 58 G HN 1.596 nan 8.290 nan 0.000 0.543 59 S N -1.928 113.787 115.700 0.025 0.000 2.543 59 S HA 0.601 5.072 4.470 0.002 0.000 0.271 59 S C -1.548 173.047 174.600 -0.008 0.000 1.148 59 S CA -0.759 57.445 58.200 0.006 0.000 0.914 59 S CB 2.372 65.572 63.200 -0.001 0.000 1.096 59 S HN 0.615 nan 8.310 nan 0.000 0.471 60 V N 2.314 122.198 119.914 -0.051 0.000 2.808 60 V HA 0.730 4.851 4.120 0.002 0.000 0.308 60 V C -1.491 174.514 176.094 -0.148 0.000 1.099 60 V CA -0.527 61.703 62.300 -0.115 0.000 0.920 60 V CB 2.081 33.766 31.823 -0.230 0.000 1.014 60 V HN 0.988 nan 8.190 nan 0.000 0.425 61 V N 7.926 127.763 119.914 -0.129 0.000 2.347 61 V HA 0.529 4.650 4.120 0.002 0.000 0.280 61 V C -0.046 175.964 176.094 -0.140 0.000 1.021 61 V CA -0.300 61.936 62.300 -0.106 0.000 0.847 61 V CB 1.352 33.140 31.823 -0.059 0.000 0.990 61 V HN 0.694 nan 8.190 nan 0.000 0.444 62 I N 5.386 125.860 120.570 -0.159 0.000 2.359 62 I HA 0.486 4.657 4.170 0.002 0.000 0.294 62 I C 0.511 176.585 176.117 -0.070 0.000 0.987 62 I CA -0.705 60.499 61.300 -0.161 0.000 1.225 62 I CB 1.217 39.074 38.000 -0.238 0.000 1.366 62 I HN 0.367 nan 8.210 nan 0.000 0.466 63 R N 3.804 124.276 120.500 -0.047 0.000 2.401 63 R HA 0.119 4.460 4.340 0.002 0.000 0.299 63 R C 1.202 177.500 176.300 -0.003 0.000 1.064 63 R CA 0.064 56.155 56.100 -0.015 0.000 1.000 63 R CB 1.094 31.384 30.300 -0.015 0.000 0.973 63 R HN 0.957 nan 8.270 nan 0.000 0.438 64 G N 2.578 111.394 108.800 0.026 0.000 2.450 64 G HA2 -0.303 3.658 3.960 0.002 0.000 0.220 64 G HA3 -0.303 3.658 3.960 0.002 0.000 0.220 64 G C 1.104 176.020 174.900 0.028 0.000 1.130 64 G CA 0.432 45.557 45.100 0.041 0.000 0.760 64 G HN 0.645 nan 8.290 nan 0.000 0.557 65 D N 0.700 121.109 120.400 0.015 0.000 2.158 65 D HA -0.154 4.487 4.640 0.002 0.000 0.197 65 D C 2.469 178.774 176.300 0.008 0.000 0.995 65 D CA 1.822 55.826 54.000 0.007 0.000 0.846 65 D CB -0.091 40.704 40.800 -0.007 0.000 0.941 65 D HN 0.456 nan 8.370 nan 0.000 0.456 66 T N -2.010 112.547 114.554 0.005 0.000 3.086 66 T HA 0.196 4.547 4.350 0.002 0.000 0.250 66 T C 0.707 175.407 174.700 -0.000 0.000 1.074 66 T CA -0.411 61.692 62.100 0.005 0.000 0.988 66 T CB 0.274 69.148 68.868 0.009 0.000 0.988 66 T HN -0.203 nan 8.240 nan 0.000 0.530 67 V N 2.318 122.232 119.914 0.000 0.000 2.488 67 V HA 0.216 4.337 4.120 0.002 0.000 0.277 67 V C 1.387 177.481 176.094 0.001 0.000 1.046 67 V CA -0.335 61.957 62.300 -0.012 0.000 0.986 67 V CB 1.295 33.115 31.823 -0.004 0.000 0.989 67 V HN 0.235 nan 8.190 nan 0.000 0.475 68 V N 4.937 124.831 119.914 -0.032 0.000 2.403 68 V HA 0.222 4.343 4.120 0.002 0.000 0.239 68 V C 0.283 176.463 176.094 0.144 0.000 1.041 68 V CA 1.223 63.543 62.300 0.034 0.000 1.051 68 V CB -0.083 31.742 31.823 0.004 0.000 0.704 68 V HN 0.852 nan 8.190 nan 0.000 0.472 69 F N -2.184 117.776 119.950 0.016 0.000 2.693 69 F HA 0.818 5.346 4.527 0.001 0.000 0.309 69 F C -1.459 174.346 175.800 0.009 0.000 1.129 69 F CA -1.476 56.529 58.000 0.008 0.000 0.948 69 F CB 1.382 40.385 39.000 0.005 0.000 1.315 69 F HN -0.280 nan 8.300 nan 0.000 0.447 70 V N 2.186 122.298 119.914 0.329 0.000 2.577 70 V HA 0.766 4.887 4.120 0.002 0.000 0.303 70 V C -0.897 175.337 176.094 0.234 0.000 1.042 70 V CA -0.281 62.138 62.300 0.199 0.000 0.872 70 V CB 1.590 33.451 31.823 0.063 0.000 0.998 70 V HN 1.125 nan 8.190 nan 0.000 0.423 71 S N 5.065 120.902 115.700 0.228 0.000 2.547 71 S HA 0.734 5.205 4.470 0.002 0.000 0.281 71 S C -3.096 171.559 174.600 0.092 0.000 1.118 71 S CA -1.582 56.702 58.200 0.139 0.000 0.947 71 S CB 2.656 65.939 63.200 0.139 0.000 1.053 71 S HN 0.503 nan 8.310 nan 0.000 0.482 72 P HA 0.311 nan 4.420 nan 0.000 0.268 72 P C 0.010 177.336 177.300 0.043 0.000 1.205 72 P CA -0.060 63.063 63.100 0.038 0.000 0.771 72 P CB 0.584 32.295 31.700 0.020 0.000 0.858 73 A N 0.000 122.845 122.820 0.041 0.000 2.254 73 A HA 0.000 4.321 4.320 0.002 0.000 0.244 73 A CA 0.000 52.060 52.037 0.039 0.000 0.836 73 A CB 0.000 19.023 19.000 0.039 0.000 0.831 73 A HN 0.000 nan 8.150 nan 0.000 0.486