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 3df1_1_Q DATA FIRST_RESID 3 DATA SEQUENCE KIRTLQGRVV SDKMEKSIVV AIERFVKHPI YGKFIKRTTK LHVHDENNEC DATA SEQUENCE GIGDVVEIRE CRPLSKTKSW TLVRVVEKAV 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 0.000 176.600 176.600 -0.000 0.000 0.988 3 K CA 0.000 56.288 56.287 0.001 0.000 0.838 3 K CB 0.000 32.502 32.500 0.004 0.000 1.064 4 I N -0.049 120.524 120.570 0.004 0.000 2.802 4 I HA 0.553 4.722 4.170 -0.001 0.000 0.298 4 I C -0.851 175.273 176.117 0.012 0.000 1.176 4 I CA -0.655 60.646 61.300 0.003 0.000 1.025 4 I CB 2.209 40.212 38.000 0.005 0.000 1.243 4 I HN 0.312 nan 8.210 nan 0.000 0.424 5 R N 2.788 123.293 120.500 0.009 0.000 2.755 5 R HA 0.414 4.753 4.340 -0.001 0.000 0.268 5 R C -0.318 176.018 176.300 0.060 0.000 1.295 5 R CA -0.292 55.826 56.100 0.029 0.000 1.379 5 R CB 0.771 31.079 30.300 0.013 0.000 1.170 5 R HN 0.937 nan 8.270 nan 0.000 0.584 6 T N -1.104 113.495 114.554 0.075 0.000 2.867 6 T HA 0.635 4.985 4.350 -0.001 0.000 0.286 6 T C 0.213 175.002 174.700 0.148 0.000 1.022 6 T CA -0.733 61.432 62.100 0.109 0.000 0.933 6 T CB 1.490 70.402 68.868 0.072 0.000 1.280 6 T HN 0.346 nan 8.240 nan 0.000 0.566 7 L N 0.261 121.571 121.223 0.145 0.000 2.666 7 L HA 0.281 4.621 4.340 -0.001 0.000 0.259 7 L C -0.473 176.432 176.870 0.057 0.000 0.919 7 L CA -0.870 54.036 54.840 0.110 0.000 0.927 7 L CB 2.185 44.336 42.059 0.153 0.000 1.423 7 L HN 0.725 nan 8.230 nan 0.000 0.426 8 Q N 1.420 121.232 119.800 0.021 0.000 2.492 8 Q HA 0.698 5.037 4.340 -0.001 0.000 0.184 8 Q C 0.182 176.170 176.000 -0.019 0.000 1.126 8 Q CA 0.385 56.189 55.803 0.002 0.000 1.196 8 Q CB 1.175 29.907 28.738 -0.009 0.000 1.240 8 Q HN 0.891 nan 8.270 nan 0.000 0.651 9 G N -0.224 108.561 108.800 -0.025 0.000 2.337 9 G HA2 0.207 4.166 3.960 -0.001 0.000 0.310 9 G HA3 0.207 4.166 3.960 -0.001 0.000 0.310 9 G C -1.664 173.216 174.900 -0.033 0.000 1.534 9 G CA -0.783 44.293 45.100 -0.040 0.000 0.982 9 G HN 0.593 nan 8.290 nan 0.000 0.672 10 R N -0.502 119.975 120.500 -0.037 0.000 2.532 10 R HA 0.713 5.052 4.340 -0.001 0.000 0.295 10 R C -0.369 175.907 176.300 -0.039 0.000 0.968 10 R CA -0.885 55.196 56.100 -0.032 0.000 0.916 10 R CB 1.959 32.242 30.300 -0.027 0.000 1.124 10 R HN 0.448 nan 8.270 nan 0.000 0.463 11 V N 4.952 124.846 119.914 -0.032 0.000 2.324 11 V HA -0.060 4.060 4.120 -0.001 0.000 0.244 11 V C 1.476 177.546 176.094 -0.040 0.000 1.144 11 V CA 0.165 62.444 62.300 -0.036 0.000 1.158 11 V CB 0.466 32.273 31.823 -0.026 0.000 1.254 11 V HN 0.848 nan 8.190 nan 0.000 0.492 12 V N 3.613 123.495 119.914 -0.054 0.000 2.515 12 V HA -0.046 4.074 4.120 -0.001 0.000 0.250 12 V C 1.151 177.214 176.094 -0.052 0.000 1.058 12 V CA 2.180 64.448 62.300 -0.053 0.000 1.064 12 V CB 0.785 32.568 31.823 -0.067 0.000 0.675 12 V HN 0.777 nan 8.190 nan 0.000 0.461 13 S N -1.210 114.454 115.700 -0.061 0.000 2.697 13 S HA 0.594 5.064 4.470 -0.001 0.000 0.289 13 S C -1.399 173.179 174.600 -0.037 0.000 1.149 13 S CA -0.108 58.061 58.200 -0.051 0.000 0.850 13 S CB 1.914 65.072 63.200 -0.070 0.000 1.151 13 S HN 0.509 nan 8.310 nan 0.000 0.491 14 D N 0.555 120.941 120.400 -0.023 0.000 3.198 14 D HA 0.227 4.867 4.640 -0.001 0.000 0.237 14 D C -1.008 175.290 176.300 -0.003 0.000 1.468 14 D CA -0.103 53.890 54.000 -0.012 0.000 0.948 14 D CB -0.258 40.535 40.800 -0.012 0.000 1.479 14 D HN 0.545 nan 8.370 nan 0.000 0.611 15 K N 1.344 121.746 120.400 0.003 0.000 2.665 15 K HA 0.333 4.653 4.320 -0.001 0.000 0.194 15 K C 0.043 176.655 176.600 0.021 0.000 1.135 15 K CA -0.204 56.089 56.287 0.010 0.000 1.089 15 K CB 0.971 33.475 32.500 0.007 0.000 0.817 15 K HN 0.201 nan 8.250 nan 0.000 0.506 16 M N 1.102 120.719 119.600 0.029 0.000 2.518 16 M HA 0.260 4.740 4.480 -0.001 0.000 0.300 16 M C -0.778 175.549 176.300 0.046 0.000 1.175 16 M CA -0.656 54.670 55.300 0.043 0.000 0.890 16 M CB 2.491 35.130 32.600 0.064 0.000 1.710 16 M HN -0.026 nan 8.290 nan 0.000 0.453 17 E N 2.822 123.051 120.200 0.049 0.000 2.341 17 E HA 0.006 4.356 4.350 -0.001 0.000 0.256 17 E C -0.276 176.372 176.600 0.080 0.000 1.125 17 E CA 0.255 56.686 56.400 0.051 0.000 0.939 17 E CB -0.050 29.679 29.700 0.048 0.000 0.991 17 E HN 0.554 nan 8.360 nan 0.000 0.458 18 K N 0.365 120.800 120.400 0.058 0.000 3.547 18 K HA -0.164 4.156 4.320 -0.001 0.000 0.309 18 K C -0.410 176.267 176.600 0.128 0.000 1.324 18 K CA 0.885 57.204 56.287 0.053 0.000 0.988 18 K CB -1.224 31.361 32.500 0.142 0.000 1.261 18 K HN 0.309 nan 8.250 nan 0.000 0.444 19 S N 1.016 116.790 115.700 0.123 0.000 2.461 19 S HA 0.486 4.955 4.470 -0.001 0.000 0.322 19 S C -0.400 174.247 174.600 0.079 0.000 1.063 19 S CA -0.635 57.648 58.200 0.139 0.000 1.120 19 S CB 0.747 64.031 63.200 0.140 0.000 0.968 19 S HN 0.142 nan 8.310 nan 0.000 0.467 20 I N 3.569 124.177 120.570 0.063 0.000 2.362 20 I HA 0.288 4.458 4.170 -0.001 0.000 0.289 20 I C -0.207 175.894 176.117 -0.027 0.000 0.994 20 I CA -0.468 60.838 61.300 0.010 0.000 1.158 20 I CB 1.675 39.676 38.000 0.001 0.000 1.315 20 I HN 0.304 nan 8.210 nan 0.000 0.451 21 V N 7.123 126.977 119.914 -0.100 0.000 2.614 21 V HA 0.430 4.550 4.120 -0.001 0.000 0.291 21 V C 0.085 176.091 176.094 -0.146 0.000 1.049 21 V CA -0.428 61.739 62.300 -0.222 0.000 1.038 21 V CB 1.239 32.871 31.823 -0.320 0.000 0.980 21 V HN 0.417 nan 8.190 nan 0.000 0.481 22 V N 3.009 122.832 119.914 -0.153 0.000 2.789 22 V HA 0.830 4.950 4.120 -0.001 0.000 0.311 22 V C 0.164 176.183 176.094 -0.125 0.000 1.073 22 V CA -0.546 61.686 62.300 -0.113 0.000 0.921 22 V CB 2.004 33.774 31.823 -0.089 0.000 1.009 22 V HN 1.066 nan 8.190 nan 0.000 0.426 23 A N 4.770 127.533 122.820 -0.095 0.000 2.320 23 A HA 0.971 5.291 4.320 -0.001 0.000 0.334 23 A C -0.822 176.715 177.584 -0.078 0.000 1.147 23 A CA -0.580 51.407 52.037 -0.083 0.000 0.820 23 A CB 0.886 19.851 19.000 -0.058 0.000 1.218 23 A HN 0.762 nan 8.150 nan 0.000 0.482 24 I N 1.557 122.083 120.570 -0.074 0.000 2.563 24 I HA 0.212 4.382 4.170 -0.001 0.000 0.285 24 I C -0.337 175.763 176.117 -0.029 0.000 1.123 24 I CA -0.252 61.011 61.300 -0.063 0.000 1.059 24 I CB 1.867 39.806 38.000 -0.102 0.000 1.229 24 I HN 0.772 nan 8.210 nan 0.000 0.442 25 E N 6.249 126.445 120.200 -0.006 0.000 2.351 25 E HA 0.662 5.011 4.350 -0.001 0.000 0.255 25 E C -0.436 176.194 176.600 0.050 0.000 1.188 25 E CA -0.852 55.567 56.400 0.032 0.000 0.940 25 E CB 1.079 30.808 29.700 0.047 0.000 1.094 25 E HN 0.555 nan 8.360 nan 0.000 0.474 26 R N -0.056 120.514 120.500 0.117 0.000 2.725 26 R HA 0.269 4.609 4.340 -0.001 0.000 0.254 26 R C -1.569 174.931 176.300 0.334 0.000 1.076 26 R CA -0.792 55.404 56.100 0.160 0.000 0.940 26 R CB 0.164 30.525 30.300 0.101 0.000 1.260 26 R HN 0.238 nan 8.270 nan 0.000 0.466 27 F N 1.421 121.430 119.950 0.098 0.000 2.410 27 F HA 0.646 5.173 4.527 0.000 0.000 0.334 27 F C 0.384 176.305 175.800 0.202 0.000 1.134 27 F CA -0.664 57.449 58.000 0.189 0.000 1.227 27 F CB 1.848 40.978 39.000 0.217 0.000 1.194 27 F HN 0.360 nan 8.300 nan 0.000 0.571 28 V N 4.206 124.286 119.914 0.276 0.000 2.903 28 V HA 0.241 4.361 4.120 -0.001 0.000 0.289 28 V C -1.134 174.739 176.094 -0.369 0.000 1.355 28 V CA -1.058 61.247 62.300 0.008 0.000 0.953 28 V CB 1.835 33.655 31.823 -0.004 0.000 1.102 28 V HN 0.783 nan 8.190 nan 0.000 0.435 29 K N 5.575 125.558 120.400 -0.695 0.000 2.249 29 K HA 0.357 4.677 4.320 -0.001 0.000 0.280 29 K C -0.208 176.177 176.600 -0.357 0.000 1.033 29 K CA -0.538 55.213 56.287 -0.892 0.000 0.946 29 K CB 0.563 32.490 32.500 -0.955 0.000 1.005 29 K HN 0.948 nan 8.250 nan 0.000 0.469 30 H N 5.765 124.659 119.070 -0.294 0.000 2.886 30 H HA 0.049 4.604 4.556 -0.001 0.000 0.329 30 H C -1.751 173.463 175.328 -0.190 0.000 1.044 30 H CA -1.457 54.483 56.048 -0.179 0.000 1.456 30 H CB 1.386 31.109 29.762 -0.064 0.000 1.464 30 H HN 0.525 nan 8.280 nan 0.000 0.573 31 P HA -0.037 nan 4.420 nan 0.000 0.250 31 P C 0.728 177.991 177.300 -0.061 0.000 1.239 31 P CA 0.944 63.928 63.100 -0.194 0.000 0.756 31 P CB 0.095 31.629 31.700 -0.278 0.000 1.013 32 I N -4.657 115.978 120.570 0.109 0.000 3.967 32 I HA 0.071 4.240 4.170 -0.001 0.000 0.400 32 I C 0.266 176.434 176.117 0.086 0.000 0.945 32 I CA -0.036 61.270 61.300 0.011 0.000 1.194 32 I CB 0.248 38.167 38.000 -0.135 0.000 2.989 32 I HN -0.257 nan 8.210 nan 0.000 0.874 33 Y N -0.367 119.964 120.300 0.051 0.000 2.423 33 Y HA 0.325 4.875 4.550 -0.001 0.000 0.257 33 Y C 1.936 177.798 175.900 -0.063 0.000 1.087 33 Y CA 0.143 58.152 58.100 -0.152 0.000 1.258 33 Y CB 1.273 39.422 38.460 -0.519 0.000 1.237 33 Y HN 0.255 nan 8.280 nan 0.000 0.517 34 G N 1.685 110.556 108.800 0.119 0.000 4.754 34 G HA2 -0.471 3.488 3.960 -0.001 0.000 0.222 34 G HA3 -0.471 3.488 3.960 -0.001 0.000 0.222 34 G C 0.438 175.310 174.900 -0.047 0.000 1.377 34 G CA 0.489 45.595 45.100 0.009 0.000 0.942 34 G HN 0.246 nan 8.290 nan 0.000 0.671 35 K N 2.185 122.618 120.400 0.056 0.000 2.386 35 K HA 0.085 4.404 4.320 -0.001 0.000 0.255 35 K C -0.034 176.578 176.600 0.019 0.000 1.134 35 K CA 0.265 56.597 56.287 0.075 0.000 1.203 35 K CB -0.875 31.646 32.500 0.035 0.000 0.768 35 K HN 0.244 nan 8.250 nan 0.000 0.501 36 F N 5.062 124.934 119.950 -0.130 0.000 2.459 36 F HA 0.312 4.839 4.527 -0.000 0.000 0.346 36 F C 0.988 176.617 175.800 -0.286 0.000 1.128 36 F CA -0.112 57.736 58.000 -0.253 0.000 1.268 36 F CB 0.379 39.071 39.000 -0.513 0.000 1.161 36 F HN 0.343 nan 8.300 nan 0.000 0.583 37 I N 0.617 121.134 120.570 -0.087 0.000 3.294 37 I HA 0.395 4.565 4.170 -0.001 0.000 0.311 37 I C -0.613 175.499 176.117 -0.008 0.000 1.111 37 I CA -1.280 59.989 61.300 -0.052 0.000 0.976 37 I CB 1.962 39.967 38.000 0.008 0.000 1.260 37 I HN 0.336 nan 8.210 nan 0.000 0.474 38 K N 2.272 122.709 120.400 0.061 0.000 2.484 38 K HA 0.425 4.745 4.320 -0.001 0.000 0.226 38 K C -0.893 175.767 176.600 0.100 0.000 1.031 38 K CA -0.626 55.749 56.287 0.147 0.000 1.026 38 K CB 0.512 33.105 32.500 0.155 0.000 1.412 38 K HN 0.385 nan 8.250 nan 0.000 0.492 39 R N 1.332 121.891 120.500 0.099 0.000 2.340 39 R HA 0.269 4.609 4.340 -0.001 0.000 0.300 39 R C -0.460 175.868 176.300 0.048 0.000 1.069 39 R CA 0.092 56.227 56.100 0.058 0.000 0.984 39 R CB 1.380 31.707 30.300 0.045 0.000 1.003 39 R HN 0.419 nan 8.270 nan 0.000 0.459 40 T N 1.227 115.795 114.554 0.024 0.000 2.940 40 T HA 0.667 5.016 4.350 -0.001 0.000 0.288 40 T C -0.559 174.131 174.700 -0.016 0.000 1.033 40 T CA -0.722 61.381 62.100 0.004 0.000 1.033 40 T CB 1.786 70.655 68.868 0.000 0.000 1.079 40 T HN 0.506 nan 8.240 nan 0.000 0.496 41 T N 1.990 116.520 114.554 -0.041 0.000 2.971 41 T HA 0.437 4.787 4.350 -0.001 0.000 0.304 41 T C -0.840 173.807 174.700 -0.088 0.000 1.038 41 T CA -0.947 61.116 62.100 -0.062 0.000 1.007 41 T CB 1.516 70.333 68.868 -0.085 0.000 1.055 41 T HN 0.348 nan 8.240 nan 0.000 0.451 42 K N 2.864 123.220 120.400 -0.073 0.000 2.347 42 K HA 0.489 4.809 4.320 -0.001 0.000 0.262 42 K C -1.185 175.371 176.600 -0.074 0.000 1.052 42 K CA -0.707 55.524 56.287 -0.094 0.000 0.946 42 K CB 0.670 33.122 32.500 -0.080 0.000 1.220 42 K HN 0.295 nan 8.250 nan 0.000 0.450 43 L N 3.344 124.484 121.223 -0.138 0.000 2.322 43 L HA 0.273 4.613 4.340 -0.001 0.000 0.281 43 L C -0.334 176.524 176.870 -0.021 0.000 1.014 43 L CA -0.742 54.045 54.840 -0.090 0.000 0.815 43 L CB 0.974 42.778 42.059 -0.424 0.000 1.247 43 L HN 0.438 nan 8.230 nan 0.000 0.421 44 H N 2.015 121.060 119.070 -0.041 0.000 3.015 44 H HA 0.358 4.914 4.556 -0.001 0.000 0.268 44 H C 0.054 175.427 175.328 0.075 0.000 1.113 44 H CA -0.458 55.600 56.048 0.018 0.000 1.479 44 H CB 0.153 29.936 29.762 0.036 0.000 1.493 44 H HN 0.277 nan 8.280 nan 0.000 0.486 45 V N 2.006 122.013 119.914 0.154 0.000 3.403 45 V HA 0.096 4.216 4.120 -0.001 0.000 0.305 45 V C 0.336 176.570 176.094 0.235 0.000 1.060 45 V CA -0.708 61.711 62.300 0.200 0.000 1.053 45 V CB 0.902 32.804 31.823 0.132 0.000 1.198 45 V HN 0.750 nan 8.190 nan 0.000 0.447 46 H N 0.939 120.077 119.070 0.113 0.000 2.725 46 H HA 0.388 4.944 4.556 -0.000 0.000 0.283 46 H C -0.869 174.495 175.328 0.060 0.000 1.110 46 H CA -0.841 55.256 56.048 0.081 0.000 1.289 46 H CB 0.353 30.161 29.762 0.077 0.000 1.400 46 H HN 0.614 nan 8.280 nan 0.000 0.493 47 D N 4.267 124.566 120.400 -0.167 0.000 2.639 47 D HA 0.034 4.674 4.640 -0.001 0.000 0.233 47 D C 1.137 177.247 176.300 -0.317 0.000 1.161 47 D CA -0.089 53.794 54.000 -0.196 0.000 1.003 47 D CB 0.214 40.971 40.800 -0.072 0.000 1.034 47 D HN 0.629 nan 8.370 nan 0.000 0.514 48 E N 1.809 121.643 120.200 -0.610 0.000 2.063 48 E HA -0.249 4.100 4.350 -0.001 0.000 0.221 48 E C 0.927 177.433 176.600 -0.156 0.000 1.052 48 E CA 1.159 57.300 56.400 -0.433 0.000 0.891 48 E CB 0.054 29.571 29.700 -0.305 0.000 0.792 48 E HN 0.495 nan 8.360 nan 0.000 0.482 49 N N 1.139 119.773 118.700 -0.110 0.000 2.609 49 N HA -0.114 4.625 4.740 -0.001 0.000 0.190 49 N C -0.110 175.372 175.510 -0.047 0.000 1.157 49 N CA 0.749 53.766 53.050 -0.056 0.000 0.918 49 N CB -0.362 38.101 38.487 -0.040 0.000 0.978 49 N HN 0.255 nan 8.380 nan 0.000 0.448 50 N N 0.386 119.048 118.700 -0.064 0.000 2.741 50 N HA -0.205 4.534 4.740 -0.001 0.000 0.251 50 N C 0.329 175.821 175.510 -0.031 0.000 1.112 50 N CA 0.987 54.012 53.050 -0.042 0.000 0.750 50 N CB -1.351 37.122 38.487 -0.024 0.000 1.119 50 N HN 0.632 nan 8.380 nan 0.000 0.561 51 E N -1.604 118.576 120.200 -0.034 0.000 2.515 51 E HA -0.021 4.328 4.350 -0.001 0.000 0.201 51 E C -0.378 176.211 176.600 -0.019 0.000 1.071 51 E CA 0.582 56.968 56.400 -0.024 0.000 0.880 51 E CB 0.026 29.712 29.700 -0.023 0.000 0.828 51 E HN 0.397 nan 8.360 nan 0.000 0.540 52 C N 1.446 120.733 119.300 -0.022 0.000 2.345 52 C HA 0.703 5.162 4.460 -0.001 0.000 0.323 52 C C 0.765 175.746 174.990 -0.015 0.000 1.276 52 C CA -0.736 58.272 59.018 -0.017 0.000 1.543 52 C CB 0.818 28.548 27.740 -0.016 0.000 2.211 52 C HN 0.444 nan 8.230 nan 0.000 0.493 53 G N 1.510 110.302 108.800 -0.013 0.000 2.521 53 G HA2 0.624 4.584 3.960 -0.001 0.000 0.323 53 G HA3 0.624 4.584 3.960 -0.001 0.000 0.323 53 G C -0.523 174.369 174.900 -0.014 0.000 1.211 53 G CA -0.633 44.460 45.100 -0.012 0.000 0.979 53 G HN 0.920 nan 8.290 nan 0.000 0.490 54 I N -0.426 120.135 120.570 -0.014 0.000 2.634 54 I HA 0.419 4.588 4.170 -0.001 0.000 0.284 54 I C 1.110 177.218 176.117 -0.015 0.000 1.124 54 I CA 1.167 62.457 61.300 -0.017 0.000 1.417 54 I CB 0.682 38.672 38.000 -0.016 0.000 1.396 54 I HN 1.164 nan 8.210 nan 0.000 0.571 55 G N 4.250 113.040 108.800 -0.017 0.000 2.248 55 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.252 55 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.252 55 G C -0.683 174.209 174.900 -0.013 0.000 1.085 55 G CA 0.194 45.285 45.100 -0.014 0.000 0.845 55 G HN 0.783 nan 8.290 nan 0.000 0.494 56 D N -1.826 118.565 120.400 -0.015 0.000 2.687 56 D HA 0.723 5.363 4.640 -0.001 0.000 0.264 56 D C -0.075 176.217 176.300 -0.014 0.000 1.091 56 D CA -0.435 53.557 54.000 -0.013 0.000 1.123 56 D CB 1.742 42.535 40.800 -0.012 0.000 1.407 56 D HN 0.274 nan 8.370 nan 0.000 0.591 57 V N 1.408 121.316 119.914 -0.011 0.000 2.380 57 V HA 0.367 4.487 4.120 -0.001 0.000 0.268 57 V C -0.417 175.673 176.094 -0.006 0.000 1.008 57 V CA -0.661 61.633 62.300 -0.011 0.000 0.823 57 V CB 0.845 32.661 31.823 -0.011 0.000 1.053 57 V HN 0.464 nan 8.190 nan 0.000 0.446 58 V N 0.919 120.830 119.914 -0.005 0.000 2.975 58 V HA 0.741 4.861 4.120 -0.001 0.000 0.318 58 V C -0.304 175.798 176.094 0.013 0.000 1.077 58 V CA -0.668 61.635 62.300 0.004 0.000 1.000 58 V CB 2.307 34.134 31.823 0.006 0.000 1.066 58 V HN 0.679 nan 8.190 nan 0.000 0.452 59 E N 2.102 122.319 120.200 0.027 0.000 2.207 59 E HA 0.678 5.028 4.350 -0.001 0.000 0.270 59 E C -1.008 175.641 176.600 0.080 0.000 0.927 59 E CA -0.791 55.637 56.400 0.047 0.000 0.799 59 E CB 2.231 31.957 29.700 0.043 0.000 1.172 59 E HN 0.812 nan 8.360 nan 0.000 0.404 60 I N -1.143 119.506 120.570 0.133 0.000 3.279 60 I HA 0.663 4.832 4.170 -0.001 0.000 0.315 60 I C -1.511 174.804 176.117 0.330 0.000 1.187 60 I CA -1.322 60.110 61.300 0.220 0.000 0.953 60 I CB 1.747 39.909 38.000 0.271 0.000 1.279 60 I HN 0.559 nan 8.210 nan 0.000 0.465 61 R N 0.527 121.222 120.500 0.325 0.000 2.668 61 R HA 0.515 4.855 4.340 -0.001 0.000 0.272 61 R C -0.836 175.278 176.300 -0.311 0.000 1.019 61 R CA -0.759 55.413 56.100 0.120 0.000 0.894 61 R CB 0.941 31.249 30.300 0.012 0.000 1.228 61 R HN 0.736 nan 8.270 nan 0.000 0.460 62 E N 1.415 120.925 120.200 -1.150 0.000 2.437 62 E HA 0.234 4.584 4.350 -0.001 0.000 0.263 62 E C -0.464 175.757 176.600 -0.632 0.000 1.030 62 E CA 0.105 55.591 56.400 -1.522 0.000 0.934 62 E CB 0.501 29.365 29.700 -1.394 0.000 0.943 62 E HN 0.798 nan 8.360 nan 0.000 0.444 63 C N 2.226 121.234 119.300 -0.488 0.000 3.276 63 C HA 0.530 4.990 4.460 -0.001 0.000 0.370 63 C C -0.130 174.756 174.990 -0.173 0.000 1.624 63 C CA -1.206 57.670 59.018 -0.238 0.000 1.179 63 C CB 0.556 28.215 27.740 -0.134 0.000 1.909 63 C HN 0.943 nan 8.230 nan 0.000 0.434 64 R N 2.026 122.462 120.500 -0.106 0.000 2.640 64 R HA 0.218 4.557 4.340 -0.001 0.000 0.270 64 R C -2.030 174.231 176.300 -0.066 0.000 1.024 64 R CA -0.293 55.760 56.100 -0.077 0.000 1.085 64 R CB 0.428 30.694 30.300 -0.057 0.000 0.963 64 R HN 0.649 nan 8.270 nan 0.000 0.426 65 P HA -0.031 nan 4.420 nan 0.000 0.263 65 P C 0.305 177.581 177.300 -0.041 0.000 1.247 65 P CA 0.427 63.508 63.100 -0.031 0.000 0.876 65 P CB 0.231 31.918 31.700 -0.022 0.000 0.928 66 L N 1.425 122.617 121.223 -0.051 0.000 2.291 66 L HA 0.005 4.344 4.340 -0.001 0.000 0.214 66 L C 1.465 178.291 176.870 -0.073 0.000 1.120 66 L CA 1.007 55.791 54.840 -0.094 0.000 0.799 66 L CB -0.435 41.519 42.059 -0.175 0.000 0.925 66 L HN 0.445 nan 8.230 nan 0.000 0.446 67 S N -1.970 113.706 115.700 -0.041 0.000 2.627 67 S HA 0.235 4.704 4.470 -0.001 0.000 0.270 67 S C -1.453 173.131 174.600 -0.027 0.000 1.147 67 S CA -0.872 57.308 58.200 -0.033 0.000 0.944 67 S CB 0.608 63.788 63.200 -0.033 0.000 1.201 67 S HN 0.032 nan 8.310 nan 0.000 0.479 68 K N 1.956 122.333 120.400 -0.039 0.000 2.401 68 K HA 0.297 4.616 4.320 -0.001 0.000 0.278 68 K C 0.701 177.241 176.600 -0.100 0.000 1.018 68 K CA 0.867 57.120 56.287 -0.057 0.000 0.981 68 K CB 0.185 32.647 32.500 -0.063 0.000 0.933 68 K HN 0.963 nan 8.250 nan 0.000 0.477 69 T N -1.381 113.116 114.554 -0.095 0.000 6.478 69 T HA -0.298 4.052 4.350 -0.001 0.000 0.314 69 T C 0.060 174.743 174.700 -0.028 0.000 1.477 69 T CA 1.680 63.698 62.100 -0.137 0.000 2.503 69 T CB -1.328 67.252 68.868 -0.480 0.000 2.322 69 T HN 0.731 nan 8.240 nan 0.000 1.095 70 K N 0.349 120.766 120.400 0.029 0.000 2.484 70 K HA 0.590 4.910 4.320 -0.001 0.000 0.226 70 K C 0.000 176.671 176.600 0.118 0.000 1.031 70 K CA -0.411 55.939 56.287 0.106 0.000 1.026 70 K CB 0.682 33.214 32.500 0.053 0.000 1.412 70 K HN 0.159 nan 8.250 nan 0.000 0.492 71 S N 2.576 118.421 115.700 0.242 0.000 3.009 71 S HA 0.209 4.678 4.470 -0.001 0.000 0.254 71 S C -1.414 173.220 174.600 0.057 0.000 1.004 71 S CA -0.591 57.688 58.200 0.131 0.000 1.119 71 S CB 0.185 63.436 63.200 0.084 0.000 1.075 71 S HN 0.477 nan 8.310 nan 0.000 0.618 72 W N 1.249 122.579 121.300 0.049 0.000 2.839 72 W HA 0.568 5.227 4.660 -0.001 0.000 0.334 72 W C -0.289 176.281 176.519 0.086 0.000 1.064 72 W CA -0.487 56.893 57.345 0.057 0.000 1.236 72 W CB 1.085 30.578 29.460 0.056 0.000 1.405 72 W HN -0.209 nan 8.180 nan 0.000 0.478 73 T N 4.529 119.229 114.554 0.244 0.000 2.855 73 T HA 0.381 4.731 4.350 -0.001 0.000 0.281 73 T C -0.374 174.425 174.700 0.165 0.000 1.007 73 T CA -0.692 61.530 62.100 0.203 0.000 1.009 73 T CB 1.188 70.143 68.868 0.145 0.000 0.983 73 T HN 0.318 nan 8.240 nan 0.000 0.455 74 L N 4.180 125.473 121.223 0.117 0.000 2.473 74 L HA 0.334 4.673 4.340 -0.001 0.000 0.268 74 L C 0.940 177.844 176.870 0.056 0.000 1.215 74 L CA 0.381 55.266 54.840 0.075 0.000 0.823 74 L CB 0.901 42.977 42.059 0.028 0.000 1.099 74 L HN 0.676 nan 8.230 nan 0.000 0.483 75 V N 1.116 121.058 119.914 0.048 0.000 3.103 75 V HA 0.411 4.531 4.120 -0.001 0.000 0.229 75 V C 0.185 176.292 176.094 0.021 0.000 1.304 75 V CA 0.258 62.579 62.300 0.035 0.000 1.298 75 V CB 0.239 32.088 31.823 0.043 0.000 1.093 75 V HN 0.990 nan 8.190 nan 0.000 0.489 76 R N -0.579 119.933 120.500 0.020 0.000 2.728 76 R HA 0.554 4.894 4.340 -0.001 0.000 0.259 76 R C -1.807 174.498 176.300 0.009 0.000 1.057 76 R CA -0.556 55.550 56.100 0.010 0.000 0.908 76 R CB 1.473 31.778 30.300 0.010 0.000 1.259 76 R HN -0.026 nan 8.270 nan 0.000 0.472 77 V N 3.365 123.281 119.914 0.003 0.000 2.287 77 V HA 0.022 4.141 4.120 -0.001 0.000 0.246 77 V C 1.707 177.801 176.094 -0.000 0.000 1.165 77 V CA -0.309 61.991 62.300 -0.000 0.000 1.088 77 V CB 0.587 32.408 31.823 -0.004 0.000 1.242 77 V HN 0.735 nan 8.190 nan 0.000 0.497 78 V N 2.668 122.583 119.914 0.001 0.000 2.439 78 V HA -0.175 3.945 4.120 -0.001 0.000 0.253 78 V C 1.053 177.145 176.094 -0.003 0.000 1.074 78 V CA 1.883 64.182 62.300 -0.000 0.000 1.076 78 V CB -0.562 31.261 31.823 -0.000 0.000 0.664 78 V HN 0.983 nan 8.190 nan 0.000 0.461 79 E N -0.285 119.912 120.200 -0.005 0.000 2.558 79 E HA 0.307 4.656 4.350 -0.001 0.000 0.345 79 E C -0.962 175.634 176.600 -0.007 0.000 0.928 79 E CA -0.617 55.779 56.400 -0.006 0.000 0.774 79 E CB 0.848 30.544 29.700 -0.007 0.000 1.462 79 E HN 0.442 nan 8.360 nan 0.000 0.387 80 K N 1.844 122.240 120.400 -0.006 0.000 2.098 80 K HA 0.860 5.180 4.320 -0.001 0.000 0.257 80 K C 0.203 176.799 176.600 -0.007 0.000 0.999 80 K CA -0.010 56.272 56.287 -0.007 0.000 0.924 80 K CB 0.963 33.459 32.500 -0.007 0.000 1.028 80 K HN 0.567 nan 8.250 nan 0.000 0.466 81 A N -1.025 121.791 122.820 -0.007 0.000 6.880 81 A HA 0.150 4.470 4.320 -0.001 0.000 0.254 81 A C 0.096 177.676 177.584 -0.007 0.000 2.140 81 A CA 0.386 52.419 52.037 -0.007 0.000 0.766 81 A CB -1.390 17.607 19.000 -0.006 0.000 0.986 81 A HN 1.609 nan 8.150 nan 0.000 0.395 82 V N 0.000 119.910 119.914 -0.006 0.000 2.409 82 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 82 V CA 0.000 62.297 62.300 -0.006 0.000 1.235 82 V CB 0.000 31.819 31.823 -0.006 0.000 1.184 82 V HN 0.000 nan 8.190 nan 0.000 0.556