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 3bdq_1_B DATA FIRST_RESID -4 DATA SEQUENCE SPGIRMSVET IIERIKARVG AVDPNGPRKV LGVFQLNIKT ASGVEQWIVD DATA SEQUENCE LKQLKVDQGV FASPDVTVTV GLEDMLAISG KTLTVGDALK QGKIELSGDA DATA SEQUENCE DLAAKLAEVI 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 -4 S HA 0.000 nan 4.470 nan 0.000 0.327 -4 S C 0.000 174.610 174.600 0.016 0.000 1.055 -4 S CA 0.000 58.209 58.200 0.015 0.000 1.107 -4 S CB 0.000 63.208 63.200 0.014 0.000 0.593 -3 P HA 0.023 nan 4.420 nan 0.000 0.216 -3 P C 1.686 178.993 177.300 0.012 0.000 1.150 -3 P CA 2.040 65.147 63.100 0.013 0.000 0.837 -3 P CB -0.573 31.133 31.700 0.010 0.000 0.786 -2 G N 0.232 109.038 108.800 0.010 0.000 2.418 -2 G HA2 -0.202 3.761 3.960 0.004 0.000 0.217 -2 G HA3 -0.202 3.761 3.960 0.004 0.000 0.217 -2 G C 1.706 176.612 174.900 0.010 0.000 1.158 -2 G CA 0.460 45.565 45.100 0.008 0.000 0.771 -2 G HN 0.244 nan 8.290 nan 0.000 0.545 -1 I N -0.039 120.540 120.570 0.015 0.000 2.202 -1 I HA -0.109 4.063 4.170 0.004 0.000 0.242 -1 I C 3.062 179.194 176.117 0.025 0.000 1.091 -1 I CA 0.732 62.044 61.300 0.020 0.000 1.368 -1 I CB -0.179 37.836 38.000 0.026 0.000 1.058 -1 I HN 0.087 nan 8.210 nan 0.000 0.410 0 R N 0.270 120.787 120.500 0.028 0.000 2.083 0 R HA -0.236 4.107 4.340 0.004 0.000 0.237 0 R C 2.342 178.655 176.300 0.022 0.000 1.137 0 R CA 1.912 58.032 56.100 0.034 0.000 0.951 0 R CB -0.500 29.819 30.300 0.032 0.000 0.851 0 R HN 0.354 nan 8.270 nan 0.000 0.434 1 M N 0.532 120.139 119.600 0.012 0.000 2.159 1 M HA -0.129 4.353 4.480 0.004 0.000 0.263 1 M C 1.946 178.241 176.300 -0.009 0.000 1.063 1 M CA 1.709 57.009 55.300 0.001 0.000 1.110 1 M CB 0.114 32.713 32.600 -0.001 0.000 1.374 1 M HN -0.038 nan 8.290 nan 0.000 0.411 2 S N -0.178 115.519 115.700 -0.006 0.000 2.368 2 S HA -0.113 4.359 4.470 0.004 0.000 0.224 2 S C 1.790 176.374 174.600 -0.027 0.000 1.029 2 S CA 1.523 59.714 58.200 -0.015 0.000 0.988 2 S CB -0.470 62.726 63.200 -0.007 0.000 0.838 2 S HN 0.429 nan 8.310 nan 0.000 0.462 3 V N 2.110 122.018 119.914 -0.011 0.000 2.261 3 V HA -0.188 3.935 4.120 0.004 0.000 0.246 3 V C 2.346 178.394 176.094 -0.078 0.000 1.047 3 V CA 1.695 63.982 62.300 -0.021 0.000 1.015 3 V CB -0.713 31.145 31.823 0.058 0.000 0.642 3 V HN 0.494 nan 8.190 nan 0.000 0.446 4 E N -0.085 120.091 120.200 -0.040 0.000 2.097 4 E HA -0.229 4.124 4.350 0.004 0.000 0.196 4 E C 2.269 178.811 176.600 -0.095 0.000 1.000 4 E CA 1.936 58.300 56.400 -0.061 0.000 0.804 4 E CB -0.340 29.351 29.700 -0.016 0.000 0.740 4 E HN 0.597 nan 8.360 nan 0.000 0.454 5 T N 1.362 115.871 114.554 -0.074 0.000 2.708 5 T HA -0.124 4.229 4.350 0.004 0.000 0.266 5 T C 2.008 176.644 174.700 -0.107 0.000 1.037 5 T CA 0.908 62.963 62.100 -0.076 0.000 1.146 5 T CB -0.198 68.639 68.868 -0.052 0.000 0.865 5 T HN 0.106 nan 8.240 nan 0.000 0.435 6 I N 0.862 121.357 120.570 -0.125 0.000 2.163 6 I HA -0.165 4.007 4.170 0.004 0.000 0.243 6 I C 2.187 178.166 176.117 -0.229 0.000 1.085 6 I CA 1.052 62.259 61.300 -0.156 0.000 1.347 6 I CB -0.352 37.557 38.000 -0.152 0.000 1.044 6 I HN 0.192 nan 8.210 nan 0.000 0.408 7 I N 0.560 120.932 120.570 -0.329 0.000 2.315 7 I HA -0.213 3.960 4.170 0.004 0.000 0.248 7 I C 2.438 178.386 176.117 -0.282 0.000 1.117 7 I CA 1.544 62.565 61.300 -0.464 0.000 1.404 7 I CB -1.244 36.262 38.000 -0.824 0.000 1.071 7 I HN 0.330 nan 8.210 nan 0.000 0.419 8 E N 0.591 120.676 120.200 -0.192 0.000 2.077 8 E HA -0.211 4.141 4.350 0.004 0.000 0.193 8 E C 2.358 178.893 176.600 -0.108 0.000 0.989 8 E CA 1.120 57.447 56.400 -0.122 0.000 0.800 8 E CB -0.062 29.588 29.700 -0.084 0.000 0.746 8 E HN 0.436 nan 8.360 nan 0.000 0.452 9 R N 0.376 120.808 120.500 -0.113 0.000 2.073 9 R HA -0.112 4.230 4.340 0.004 0.000 0.234 9 R C 2.449 178.688 176.300 -0.102 0.000 1.134 9 R CA 1.247 57.290 56.100 -0.095 0.000 0.952 9 R CB -0.357 29.889 30.300 -0.090 0.000 0.850 9 R HN 0.189 nan 8.270 nan 0.000 0.433 10 I N 1.049 121.540 120.570 -0.132 0.000 2.163 10 I HA -0.310 3.862 4.170 0.004 0.000 0.243 10 I C 2.238 178.292 176.117 -0.104 0.000 1.085 10 I CA 1.485 62.707 61.300 -0.129 0.000 1.347 10 I CB -0.254 37.647 38.000 -0.164 0.000 1.044 10 I HN 0.144 nan 8.210 nan 0.000 0.408 11 K N 0.749 121.084 120.400 -0.109 0.000 2.103 11 K HA -0.169 4.153 4.320 0.004 0.000 0.207 11 K C 2.251 178.819 176.600 -0.054 0.000 1.048 11 K CA 1.505 57.749 56.287 -0.072 0.000 0.930 11 K CB -0.242 32.217 32.500 -0.069 0.000 0.716 11 K HN 0.342 nan 8.250 nan 0.000 0.444 12 A N 1.342 124.127 122.820 -0.059 0.000 1.898 12 A HA -0.183 4.140 4.320 0.004 0.000 0.216 12 A C 2.098 179.656 177.584 -0.044 0.000 1.181 12 A CA 1.526 53.536 52.037 -0.046 0.000 0.620 12 A CB -0.381 18.591 19.000 -0.046 0.000 0.819 12 A HN 0.124 nan 8.150 nan 0.000 0.442 13 R N -0.249 120.219 120.500 -0.054 0.000 2.073 13 R HA -0.080 4.263 4.340 0.004 0.000 0.234 13 R C 1.848 178.119 176.300 -0.048 0.000 1.134 13 R CA 2.050 58.118 56.100 -0.054 0.000 0.952 13 R CB -0.878 29.381 30.300 -0.069 0.000 0.850 13 R HN 0.268 nan 8.270 nan 0.000 0.433 14 V N -0.188 119.696 119.914 -0.050 0.000 2.515 14 V HA -0.060 4.062 4.120 0.004 0.000 0.250 14 V C 2.203 178.282 176.094 -0.024 0.000 1.058 14 V CA 1.902 64.179 62.300 -0.038 0.000 1.064 14 V CB -0.864 30.937 31.823 -0.035 0.000 0.675 14 V HN 0.626 nan 8.190 nan 0.000 0.461 15 G N -0.332 108.453 108.800 -0.024 0.000 2.471 15 G HA2 -0.106 3.857 3.960 0.004 0.000 0.219 15 G HA3 -0.106 3.857 3.960 0.004 0.000 0.219 15 G C 1.627 176.517 174.900 -0.016 0.000 1.125 15 G CA 0.842 45.932 45.100 -0.016 0.000 0.775 15 G HN 0.596 nan 8.290 nan 0.000 0.548 16 A N -0.054 122.753 122.820 -0.021 0.000 2.066 16 A HA 0.361 4.683 4.320 0.004 0.000 0.218 16 A C 1.155 178.729 177.584 -0.016 0.000 1.157 16 A CA 0.202 52.228 52.037 -0.019 0.000 0.670 16 A CB -0.075 18.910 19.000 -0.024 0.000 0.804 16 A HN 0.161 nan 8.150 nan 0.000 0.453 17 V N 1.968 121.872 119.914 -0.017 0.000 2.572 17 V HA 0.057 4.179 4.120 0.004 0.000 0.291 17 V C 0.006 176.096 176.094 -0.008 0.000 1.039 17 V CA -0.317 61.975 62.300 -0.013 0.000 1.055 17 V CB 0.930 32.745 31.823 -0.014 0.000 0.969 17 V HN 0.430 nan 8.190 nan 0.000 0.482 18 D N 7.238 127.634 120.400 -0.006 0.000 2.336 18 D HA 0.213 4.855 4.640 0.004 0.000 0.249 18 D C -1.411 174.889 176.300 -0.000 0.000 1.213 18 D CA -2.036 51.962 54.000 -0.003 0.000 0.870 18 D CB 1.749 42.547 40.800 -0.003 0.000 1.076 18 D HN 0.232 nan 8.370 nan 0.000 0.483 19 P HA -0.092 nan 4.420 nan 0.000 0.218 19 P C 0.354 177.657 177.300 0.005 0.000 1.146 19 P CA 0.974 64.077 63.100 0.004 0.000 0.813 19 P CB 0.310 32.013 31.700 0.005 0.000 0.778 20 N N -1.618 117.084 118.700 0.004 0.000 2.184 20 N HA 0.102 4.845 4.740 0.004 0.000 0.206 20 N C 1.077 176.589 175.510 0.003 0.000 1.151 20 N CA 0.213 53.265 53.050 0.004 0.000 0.878 20 N CB 0.586 39.075 38.487 0.004 0.000 1.014 20 N HN 0.101 nan 8.380 nan 0.000 0.512 21 G N 1.636 110.437 108.800 0.002 0.000 2.557 21 G HA2 0.398 4.360 3.960 0.004 0.000 0.292 21 G HA3 0.398 4.360 3.960 0.004 0.000 0.292 21 G C -2.510 172.391 174.900 0.002 0.000 1.237 21 G CA -0.810 44.290 45.100 0.001 0.000 0.978 21 G HN -0.084 nan 8.290 nan 0.000 0.498 22 P HA 0.254 nan 4.420 nan 0.000 0.264 22 P C -0.468 176.833 177.300 0.003 0.000 1.193 22 P CA 0.424 63.525 63.100 0.002 0.000 0.763 22 P CB 0.470 32.171 31.700 0.001 0.000 0.810 23 R N 2.207 122.711 120.500 0.006 0.000 2.566 23 R HA 0.252 4.595 4.340 0.004 0.000 0.271 23 R C 0.627 176.935 176.300 0.014 0.000 1.071 23 R CA -0.695 55.410 56.100 0.009 0.000 0.915 23 R CB 1.821 32.127 30.300 0.011 0.000 1.228 23 R HN 0.416 nan 8.270 nan 0.000 0.449 24 K N -0.083 120.328 120.400 0.018 0.000 2.491 24 K HA 0.190 4.512 4.320 0.004 0.000 0.211 24 K C -0.320 176.305 176.600 0.042 0.000 1.210 24 K CA -0.077 56.225 56.287 0.025 0.000 1.003 24 K CB 1.003 33.515 32.500 0.020 0.000 1.009 24 K HN 0.188 nan 8.250 nan 0.000 0.577 25 V N 2.993 122.938 119.914 0.051 0.000 2.218 25 V HA 0.292 4.415 4.120 0.004 0.000 0.261 25 V C -0.972 175.190 176.094 0.113 0.000 1.142 25 V CA -0.520 61.840 62.300 0.099 0.000 0.965 25 V CB 0.334 32.208 31.823 0.085 0.000 1.190 25 V HN 0.176 nan 8.190 nan 0.000 0.478 26 L N 4.392 125.667 121.223 0.088 0.000 2.297 26 L HA 0.870 5.213 4.340 0.004 0.000 0.277 26 L C 0.618 177.515 176.870 0.045 0.000 1.040 26 L CA 0.542 55.420 54.840 0.063 0.000 0.867 26 L CB 1.116 43.196 42.059 0.034 0.000 1.244 26 L HN 0.647 nan 8.230 nan 0.000 0.433 27 G N 1.589 110.426 108.800 0.062 0.000 2.506 27 G HA2 0.548 4.510 3.960 0.004 0.000 0.292 27 G HA3 0.548 4.510 3.960 0.004 0.000 0.292 27 G C -2.026 172.822 174.900 -0.087 0.000 1.425 27 G CA -0.573 44.481 45.100 -0.076 0.000 0.788 27 G HN -0.011 nan 8.290 nan 0.000 0.490 28 V N 0.615 120.361 119.914 -0.280 0.000 2.384 28 V HA 0.570 4.693 4.120 0.004 0.000 0.287 28 V C -0.929 174.939 176.094 -0.376 0.000 1.020 28 V CA -0.459 61.652 62.300 -0.314 0.000 0.850 28 V CB 0.812 32.233 31.823 -0.670 0.000 0.987 28 V HN 0.504 nan 8.190 nan 0.000 0.436 29 F N 2.869 122.735 119.950 -0.140 0.000 2.427 29 F HA 0.543 5.071 4.527 0.002 0.000 0.346 29 F C 0.322 176.099 175.800 -0.037 0.000 1.120 29 F CA -0.566 57.397 58.000 -0.062 0.000 1.033 29 F CB 1.785 40.764 39.000 -0.034 0.000 1.126 29 F HN 0.410 nan 8.300 nan 0.000 0.462 30 Q N 3.575 123.455 119.800 0.133 0.000 2.296 30 Q HA 0.461 4.804 4.340 0.004 0.000 0.257 30 Q C -1.646 174.451 176.000 0.163 0.000 0.942 30 Q CA -0.522 55.364 55.803 0.138 0.000 0.939 30 Q CB 1.316 30.126 28.738 0.120 0.000 1.198 30 Q HN 0.626 nan 8.270 nan 0.000 0.429 31 L N 4.821 126.152 121.223 0.179 0.000 2.294 31 L HA 0.514 4.856 4.340 0.004 0.000 0.283 31 L C -1.440 175.536 176.870 0.177 0.000 1.015 31 L CA 0.019 54.960 54.840 0.168 0.000 0.831 31 L CB 1.074 43.230 42.059 0.160 0.000 1.217 31 L HN 0.769 nan 8.230 nan 0.000 0.420 32 N N 6.111 124.889 118.700 0.130 0.000 2.469 32 N HA 0.514 5.257 4.740 0.004 0.000 0.253 32 N C -1.078 174.493 175.510 0.102 0.000 0.970 32 N CA -0.379 52.741 53.050 0.116 0.000 0.940 32 N CB 1.286 39.822 38.487 0.083 0.000 1.128 32 N HN 0.497 nan 8.380 nan 0.000 0.503 33 I N 2.358 123.001 120.570 0.122 0.000 2.328 33 I HA 0.190 4.363 4.170 0.004 0.000 0.287 33 I C 0.003 176.167 176.117 0.077 0.000 1.012 33 I CA -0.702 60.653 61.300 0.091 0.000 1.195 33 I CB 0.903 38.961 38.000 0.097 0.000 1.350 33 I HN 0.222 nan 8.210 nan 0.000 0.464 34 K N 5.310 125.743 120.400 0.054 0.000 2.339 34 K HA 0.370 4.693 4.320 0.004 0.000 0.286 34 K C 0.211 176.834 176.600 0.039 0.000 1.050 34 K CA -0.264 56.049 56.287 0.044 0.000 0.956 34 K CB 0.899 33.419 32.500 0.034 0.000 0.990 34 K HN 0.706 nan 8.250 nan 0.000 0.475 35 T N -1.652 112.925 114.554 0.039 0.000 2.907 35 T HA 0.448 4.801 4.350 0.004 0.000 0.290 35 T C 0.974 175.690 174.700 0.027 0.000 1.066 35 T CA -0.670 61.450 62.100 0.033 0.000 1.012 35 T CB 1.745 70.638 68.868 0.041 0.000 1.184 35 T HN 0.403 nan 8.240 nan 0.000 0.522 36 A N 0.646 123.480 122.820 0.022 0.000 2.125 36 A HA 0.131 4.454 4.320 0.004 0.000 0.219 36 A C 2.072 179.668 177.584 0.019 0.000 1.156 36 A CA 1.396 53.444 52.037 0.018 0.000 0.671 36 A CB -1.003 18.006 19.000 0.015 0.000 0.794 36 A HN 0.779 nan 8.150 nan 0.000 0.459 37 S N -1.218 114.496 115.700 0.023 0.000 2.556 37 S HA 0.477 4.949 4.470 0.004 0.000 0.216 37 S C 0.725 175.340 174.600 0.024 0.000 0.970 37 S CA 0.519 58.733 58.200 0.023 0.000 0.912 37 S CB 0.062 63.278 63.200 0.026 0.000 0.790 37 S HN 1.481 nan 8.310 nan 0.000 0.504 38 G N 0.616 109.431 108.800 0.026 0.000 2.408 38 G HA2 -0.022 3.940 3.960 0.004 0.000 0.682 38 G HA3 -0.022 3.940 3.960 0.004 0.000 0.682 38 G C -1.147 173.774 174.900 0.036 0.000 1.303 38 G CA -0.995 44.120 45.100 0.025 0.000 0.966 38 G HN 0.149 nan 8.290 nan 0.000 0.560 39 V N 1.279 121.213 119.914 0.034 0.000 2.432 39 V HA 0.450 4.572 4.120 0.004 0.000 0.275 39 V C 0.188 176.317 176.094 0.058 0.000 1.043 39 V CA -0.505 61.824 62.300 0.047 0.000 0.925 39 V CB 1.540 33.387 31.823 0.040 0.000 0.985 39 V HN 0.594 nan 8.190 nan 0.000 0.466 40 E N 4.458 124.722 120.200 0.106 0.000 2.167 40 E HA 0.350 4.703 4.350 0.004 0.000 0.284 40 E C -0.666 176.048 176.600 0.190 0.000 1.016 40 E CA -0.237 56.263 56.400 0.167 0.000 0.817 40 E CB 1.600 31.480 29.700 0.301 0.000 1.080 40 E HN 0.636 nan 8.360 nan 0.000 0.397 41 Q N 2.653 122.451 119.800 -0.003 0.000 2.341 41 Q HA 0.408 4.751 4.340 0.004 0.000 0.268 41 Q C -1.146 174.729 176.000 -0.209 0.000 1.013 41 Q CA -0.465 55.328 55.803 -0.017 0.000 0.798 41 Q CB 1.509 30.215 28.738 -0.053 0.000 1.253 41 Q HN 0.385 nan 8.270 nan 0.000 0.457 42 W N 2.823 124.147 121.300 0.039 0.000 3.022 42 W HA 0.552 5.214 4.660 0.003 0.000 0.335 42 W C -0.855 175.690 176.519 0.043 0.000 1.133 42 W CA -0.475 56.892 57.345 0.037 0.000 1.219 42 W CB 1.285 30.758 29.460 0.023 0.000 1.409 42 W HN 0.413 nan 8.180 nan 0.000 0.507 43 I N 3.343 124.074 120.570 0.267 0.000 2.321 43 I HA 0.297 4.469 4.170 0.004 0.000 0.291 43 I C -0.399 175.806 176.117 0.146 0.000 0.998 43 I CA -0.977 60.416 61.300 0.154 0.000 1.227 43 I CB 0.904 38.962 38.000 0.097 0.000 1.368 43 I HN -0.015 nan 8.210 nan 0.000 0.466 44 V N 5.245 125.229 119.914 0.116 0.000 2.277 44 V HA 0.158 4.280 4.120 0.004 0.000 0.269 44 V C -0.127 176.011 176.094 0.073 0.000 1.036 44 V CA -0.446 61.907 62.300 0.088 0.000 0.821 44 V CB 1.014 32.870 31.823 0.056 0.000 1.052 44 V HN 0.625 nan 8.190 nan 0.000 0.462 45 D N 4.694 125.103 120.400 0.015 0.000 2.411 45 D HA 0.242 4.884 4.640 0.004 0.000 0.225 45 D C 0.763 177.078 176.300 0.024 0.000 1.156 45 D CA -0.124 53.860 54.000 -0.028 0.000 0.874 45 D CB 1.326 42.086 40.800 -0.067 0.000 1.034 45 D HN 0.442 nan 8.370 nan 0.000 0.502 46 L N 3.141 124.411 121.223 0.078 0.000 2.591 46 L HA 0.084 4.427 4.340 0.004 0.000 0.228 46 L C 2.068 178.967 176.870 0.048 0.000 1.133 46 L CA 0.160 55.043 54.840 0.071 0.000 0.880 46 L CB 0.170 42.299 42.059 0.116 0.000 1.033 46 L HN 0.199 nan 8.230 nan 0.000 0.450 47 K N 0.045 120.462 120.400 0.028 0.000 2.044 47 K HA -0.051 4.272 4.320 0.004 0.000 0.204 47 K C 1.801 178.411 176.600 0.017 0.000 1.045 47 K CA 0.987 57.285 56.287 0.019 0.000 0.951 47 K CB 0.065 32.569 32.500 0.008 0.000 0.738 47 K HN 0.303 nan 8.250 nan 0.000 0.443 48 Q N 0.329 120.137 119.800 0.013 0.000 2.424 48 Q HA 0.148 4.491 4.340 0.004 0.000 0.204 48 Q C -0.218 175.792 176.000 0.017 0.000 0.933 48 Q CA 0.111 55.925 55.803 0.018 0.000 0.929 48 Q CB 0.322 29.074 28.738 0.024 0.000 1.037 48 Q HN 0.222 nan 8.270 nan 0.000 0.511 49 L N 1.457 122.690 121.223 0.015 0.000 3.550 49 L HA -0.239 4.104 4.340 0.004 0.000 0.523 49 L C -0.804 176.075 176.870 0.016 0.000 1.312 49 L CA 0.670 55.517 54.840 0.012 0.000 0.864 49 L CB -1.395 40.669 42.059 0.008 0.000 1.592 49 L HN 0.125 nan 8.230 nan 0.000 0.859 50 K N -0.089 120.325 120.400 0.023 0.000 2.426 50 K HA 0.838 5.160 4.320 0.004 0.000 0.251 50 K C -0.701 175.930 176.600 0.053 0.000 0.941 50 K CA -0.898 55.412 56.287 0.038 0.000 0.808 50 K CB 3.304 35.831 32.500 0.045 0.000 1.265 50 K HN -0.067 nan 8.250 nan 0.000 0.432 51 V N 2.184 122.146 119.914 0.079 0.000 2.487 51 V HA 0.406 4.529 4.120 0.004 0.000 0.298 51 V C -0.833 175.396 176.094 0.226 0.000 1.028 51 V CA -0.699 61.683 62.300 0.136 0.000 0.860 51 V CB 1.789 33.664 31.823 0.086 0.000 0.991 51 V HN 0.746 nan 8.190 nan 0.000 0.427 52 D N 2.375 122.947 120.400 0.288 0.000 2.661 52 D HA 0.288 4.931 4.640 0.004 0.000 0.228 52 D C -0.889 175.493 176.300 0.137 0.000 1.183 52 D CA -0.489 53.642 54.000 0.218 0.000 0.844 52 D CB 2.837 43.703 40.800 0.110 0.000 1.555 52 D HN 0.568 nan 8.370 nan 0.000 0.453 53 Q N 0.533 120.170 119.800 -0.273 0.000 2.286 53 Q HA 0.539 4.882 4.340 0.004 0.000 0.257 53 Q C -0.172 175.604 176.000 -0.373 0.000 0.941 53 Q CA -0.061 55.238 55.803 -0.841 0.000 0.912 53 Q CB 0.915 28.935 28.738 -1.196 0.000 1.192 53 Q HN 0.697 nan 8.270 nan 0.000 0.410 54 G N 0.817 109.432 108.800 -0.308 0.000 2.341 54 G HA2 0.200 4.163 3.960 0.004 0.000 0.293 54 G HA3 0.200 4.163 3.960 0.004 0.000 0.293 54 G C -1.865 173.010 174.900 -0.042 0.000 1.298 54 G CA -0.654 44.369 45.100 -0.129 0.000 0.868 54 G HN 0.513 nan 8.290 nan 0.000 0.540 55 V N 0.769 120.686 119.914 0.006 0.000 2.407 55 V HA 0.545 4.668 4.120 0.004 0.000 0.291 55 V C -0.283 175.876 176.094 0.107 0.000 1.018 55 V CA -0.555 61.779 62.300 0.056 0.000 0.842 55 V CB 1.247 33.081 31.823 0.020 0.000 0.996 55 V HN 0.736 nan 8.190 nan 0.000 0.426 56 F N 3.535 123.483 119.950 -0.003 0.000 2.418 56 F HA 0.502 5.031 4.527 0.003 0.000 0.341 56 F C 1.433 177.229 175.800 -0.007 0.000 1.120 56 F CA 0.455 58.454 58.000 -0.001 0.000 1.232 56 F CB 1.627 40.634 39.000 0.011 0.000 1.175 56 F HN 0.597 nan 8.300 nan 0.000 0.569 57 A N 2.639 125.166 122.820 -0.488 0.000 1.873 57 A HA -0.049 4.273 4.320 0.004 0.000 0.215 57 A C 0.799 178.289 177.584 -0.155 0.000 1.186 57 A CA 1.434 53.291 52.037 -0.301 0.000 0.616 57 A CB -0.713 18.069 19.000 -0.364 0.000 0.823 57 A HN 0.748 nan 8.150 nan 0.000 0.442 58 S N -0.136 115.469 115.700 -0.159 0.000 2.389 58 S HA 0.545 5.018 4.470 0.004 0.000 0.201 58 S C -2.970 171.827 174.600 0.328 0.000 1.422 58 S CA -1.361 56.884 58.200 0.075 0.000 1.216 58 S CB 1.400 64.606 63.200 0.009 0.000 1.130 58 S HN 0.257 nan 8.310 nan 0.000 0.465 59 P HA 0.388 nan 4.420 nan 0.000 0.276 59 P C -0.065 177.232 177.300 -0.006 0.000 1.244 59 P CA -0.256 62.952 63.100 0.180 0.000 0.801 59 P CB 0.930 32.692 31.700 0.104 0.000 1.006 60 D N -0.362 119.939 120.400 -0.164 0.000 2.149 60 D HA 0.006 4.649 4.640 0.004 0.000 0.201 60 D C 0.404 176.549 176.300 -0.258 0.000 0.972 60 D CA 1.438 55.303 54.000 -0.226 0.000 0.835 60 D CB 0.255 40.854 40.800 -0.335 0.000 0.966 60 D HN 0.113 nan 8.370 nan 0.000 0.476 61 V N 0.484 120.174 119.914 -0.374 0.000 2.760 61 V HA 0.274 4.397 4.120 0.004 0.000 0.309 61 V C -0.230 175.831 176.094 -0.056 0.000 1.077 61 V CA -0.716 61.457 62.300 -0.211 0.000 0.910 61 V CB 2.349 34.035 31.823 -0.229 0.000 1.008 61 V HN -0.152 nan 8.190 nan 0.000 0.424 62 T N 3.508 118.076 114.554 0.023 0.000 2.794 62 T HA 0.652 5.005 4.350 0.004 0.000 0.280 62 T C -0.518 174.238 174.700 0.094 0.000 0.987 62 T CA -0.402 61.740 62.100 0.070 0.000 0.993 62 T CB 1.581 70.481 68.868 0.054 0.000 0.939 62 T HN 0.399 nan 8.240 nan 0.000 0.449 63 V N 3.683 123.666 119.914 0.116 0.000 2.444 63 V HA 0.518 4.640 4.120 0.004 0.000 0.294 63 V C -0.015 176.128 176.094 0.081 0.000 1.022 63 V CA -0.725 61.636 62.300 0.103 0.000 0.850 63 V CB 1.905 33.801 31.823 0.121 0.000 0.992 63 V HN 0.969 nan 8.190 nan 0.000 0.426 64 T N 4.412 119.003 114.554 0.062 0.000 2.786 64 T HA 0.688 5.040 4.350 0.004 0.000 0.283 64 T C -0.840 173.886 174.700 0.042 0.000 0.992 64 T CA -0.421 61.712 62.100 0.054 0.000 0.954 64 T CB 1.665 70.561 68.868 0.047 0.000 0.934 64 T HN 0.515 nan 8.240 nan 0.000 0.440 65 V N 2.420 122.358 119.914 0.041 0.000 3.012 65 V HA 0.828 4.951 4.120 0.004 0.000 0.307 65 V C 0.066 176.177 176.094 0.028 0.000 1.166 65 V CA -0.480 61.838 62.300 0.029 0.000 0.974 65 V CB 2.153 33.990 31.823 0.023 0.000 1.040 65 V HN 0.997 nan 8.190 nan 0.000 0.428 66 G N 2.987 111.800 108.800 0.021 0.000 2.503 66 G HA2 0.402 4.365 3.960 0.004 0.000 0.257 66 G HA3 0.402 4.365 3.960 0.004 0.000 0.257 66 G C 0.526 175.436 174.900 0.015 0.000 1.214 66 G CA 0.136 45.247 45.100 0.019 0.000 0.839 66 G HN 0.980 nan 8.290 nan 0.000 0.559 67 L N 0.881 122.114 121.223 0.017 0.000 1.990 67 L HA -0.105 4.237 4.340 0.004 0.000 0.213 67 L C 2.560 179.431 176.870 0.002 0.000 1.072 67 L CA 2.274 57.121 54.840 0.012 0.000 0.755 67 L CB -0.662 41.407 42.059 0.016 0.000 0.889 67 L HN 0.774 nan 8.230 nan 0.000 0.432 68 E N -0.825 119.377 120.200 0.002 0.000 2.153 68 E HA -0.206 4.147 4.350 0.004 0.000 0.194 68 E C 1.777 178.374 176.600 -0.005 0.000 0.988 68 E CA 1.145 57.544 56.400 -0.002 0.000 0.811 68 E CB -0.081 29.619 29.700 -0.000 0.000 0.746 68 E HN 0.581 nan 8.360 nan 0.000 0.466 69 D N 0.239 120.637 120.400 -0.003 0.000 2.117 69 D HA -0.140 4.503 4.640 0.004 0.000 0.198 69 D C 1.840 178.133 176.300 -0.011 0.000 0.982 69 D CA 0.906 54.903 54.000 -0.005 0.000 0.828 69 D CB -0.073 40.727 40.800 -0.000 0.000 0.967 69 D HN 0.114 nan 8.370 nan 0.000 0.464 70 M N 0.368 119.961 119.600 -0.012 0.000 2.254 70 M HA -0.052 4.431 4.480 0.004 0.000 0.265 70 M C 1.711 177.991 176.300 -0.033 0.000 1.066 70 M CA 0.734 56.020 55.300 -0.023 0.000 1.123 70 M CB -0.269 32.319 32.600 -0.020 0.000 1.388 70 M HN -0.059 nan 8.290 nan 0.000 0.425 71 L N 0.303 121.509 121.223 -0.028 0.000 2.017 71 L HA -0.032 4.310 4.340 0.004 0.000 0.208 71 L C 2.382 179.234 176.870 -0.030 0.000 1.073 71 L CA 2.341 57.162 54.840 -0.032 0.000 0.745 71 L CB -1.490 40.554 42.059 -0.024 0.000 0.894 71 L HN 0.367 nan 8.230 nan 0.000 0.432 72 A N -0.675 122.131 122.820 -0.023 0.000 1.933 72 A HA -0.180 4.143 4.320 0.004 0.000 0.218 72 A C 2.297 179.866 177.584 -0.026 0.000 1.175 72 A CA 1.933 53.958 52.037 -0.021 0.000 0.628 72 A CB -0.747 18.244 19.000 -0.016 0.000 0.814 72 A HN 0.487 nan 8.150 nan 0.000 0.444 73 I N 0.504 121.058 120.570 -0.028 0.000 2.179 73 I HA -0.242 3.931 4.170 0.004 0.000 0.242 73 I C 2.857 178.949 176.117 -0.042 0.000 1.088 73 I CA 1.681 62.961 61.300 -0.033 0.000 1.357 73 I CB -0.263 37.716 38.000 -0.035 0.000 1.051 73 I HN 0.515 nan 8.210 nan 0.000 0.409 74 S N 0.439 116.110 115.700 -0.048 0.000 2.447 74 S HA -0.041 4.431 4.470 0.004 0.000 0.233 74 S C 1.804 176.374 174.600 -0.049 0.000 1.006 74 S CA 0.885 59.051 58.200 -0.057 0.000 0.957 74 S CB -0.543 62.614 63.200 -0.071 0.000 0.773 74 S HN 0.466 nan 8.310 nan 0.000 0.507 75 G N 0.469 109.245 108.800 -0.040 0.000 3.284 75 G HA2 0.367 4.330 3.960 0.004 0.000 0.236 75 G HA3 0.367 4.330 3.960 0.004 0.000 0.236 75 G C 0.314 175.197 174.900 -0.029 0.000 1.158 75 G CA -0.472 44.608 45.100 -0.034 0.000 0.774 75 G HN 0.477 nan 8.290 nan 0.000 0.545 76 K N -1.049 119.333 120.400 -0.030 0.000 3.446 76 K HA -0.225 4.098 4.320 0.004 0.000 0.312 76 K C 1.608 178.195 176.600 -0.021 0.000 1.329 76 K CA 1.246 57.517 56.287 -0.026 0.000 0.935 76 K CB -2.020 30.465 32.500 -0.025 0.000 1.281 76 K HN 0.541 nan 8.250 nan 0.000 0.457 77 T N -1.997 112.544 114.554 -0.020 0.000 3.022 77 T HA 0.300 4.653 4.350 0.004 0.000 0.250 77 T C 0.248 174.939 174.700 -0.015 0.000 1.060 77 T CA -0.110 61.980 62.100 -0.016 0.000 1.013 77 T CB 0.340 69.200 68.868 -0.015 0.000 0.982 77 T HN 0.144 nan 8.240 nan 0.000 0.508 78 L N 2.864 124.077 121.223 -0.017 0.000 2.409 78 L HA 0.628 4.971 4.340 0.004 0.000 0.272 78 L C -0.188 176.671 176.870 -0.017 0.000 0.980 78 L CA -0.421 54.410 54.840 -0.015 0.000 0.826 78 L CB 2.017 44.068 42.059 -0.013 0.000 1.268 78 L HN 0.294 nan 8.230 nan 0.000 0.407 79 T N 1.327 115.872 114.554 -0.015 0.000 2.910 79 T HA 0.304 4.657 4.350 0.004 0.000 0.293 79 T C 1.370 176.061 174.700 -0.015 0.000 1.015 79 T CA -0.370 61.720 62.100 -0.016 0.000 1.094 79 T CB 1.250 70.110 68.868 -0.013 0.000 0.968 79 T HN 0.404 nan 8.240 nan 0.000 0.521 80 V N 3.377 123.279 119.914 -0.019 0.000 2.392 80 V HA -0.100 4.022 4.120 0.004 0.000 0.249 80 V C 2.852 178.941 176.094 -0.008 0.000 1.059 80 V CA 2.454 64.745 62.300 -0.016 0.000 1.051 80 V CB -1.552 30.258 31.823 -0.022 0.000 0.658 80 V HN 1.134 nan 8.190 nan 0.000 0.455 81 G N -0.082 108.713 108.800 -0.008 0.000 2.459 81 G HA2 -0.287 3.676 3.960 0.004 0.000 0.217 81 G HA3 -0.287 3.676 3.960 0.004 0.000 0.217 81 G C 1.179 176.078 174.900 -0.002 0.000 1.183 81 G CA 1.216 46.314 45.100 -0.004 0.000 0.776 81 G HN 0.531 nan 8.290 nan 0.000 0.552 82 D N 0.819 121.216 120.400 -0.004 0.000 2.219 82 D HA 0.074 4.717 4.640 0.004 0.000 0.205 82 D C 2.715 179.014 176.300 -0.002 0.000 0.970 82 D CA 0.994 54.992 54.000 -0.003 0.000 0.851 82 D CB -0.382 40.415 40.800 -0.004 0.000 0.943 82 D HN 0.321 nan 8.370 nan 0.000 0.488 83 A N 0.534 123.352 122.820 -0.002 0.000 1.877 83 A HA -0.146 4.177 4.320 0.004 0.000 0.216 83 A C 2.265 179.851 177.584 0.004 0.000 1.186 83 A CA 1.000 53.037 52.037 -0.000 0.000 0.620 83 A CB -0.817 18.182 19.000 -0.002 0.000 0.822 83 A HN 0.209 nan 8.150 nan 0.000 0.443 84 L N -0.807 120.419 121.223 0.005 0.000 1.994 84 L HA -0.213 4.130 4.340 0.004 0.000 0.208 84 L C 2.641 179.515 176.870 0.007 0.000 1.071 84 L CA 2.033 56.877 54.840 0.008 0.000 0.745 84 L CB -0.438 41.627 42.059 0.009 0.000 0.892 84 L HN 0.434 nan 8.230 nan 0.000 0.431 85 K N -0.054 120.348 120.400 0.005 0.000 2.160 85 K HA -0.243 4.080 4.320 0.004 0.000 0.206 85 K C 2.014 178.616 176.600 0.004 0.000 1.047 85 K CA 1.533 57.823 56.287 0.004 0.000 0.930 85 K CB 0.030 32.532 32.500 0.003 0.000 0.720 85 K HN 0.326 nan 8.250 nan 0.000 0.450 86 Q N -1.264 118.538 119.800 0.004 0.000 2.403 86 Q HA 0.086 4.429 4.340 0.004 0.000 0.203 86 Q C 0.430 176.433 176.000 0.005 0.000 0.932 86 Q CA 0.453 56.258 55.803 0.004 0.000 0.945 86 Q CB 0.762 29.502 28.738 0.003 0.000 1.045 86 Q HN 0.578 nan 8.270 nan 0.000 0.511 87 G N 1.368 110.173 108.800 0.007 0.000 2.176 87 G HA2 -0.315 3.648 3.960 0.004 0.000 0.252 87 G HA3 -0.315 3.648 3.960 0.004 0.000 0.252 87 G C 0.527 175.433 174.900 0.010 0.000 1.024 87 G CA 0.525 45.631 45.100 0.009 0.000 0.755 87 G HN 0.304 nan 8.290 nan 0.000 0.507 88 K N -0.789 119.617 120.400 0.009 0.000 2.400 88 K HA 0.289 4.611 4.320 0.004 0.000 0.194 88 K C 0.944 177.552 176.600 0.013 0.000 1.033 88 K CA 0.404 56.697 56.287 0.009 0.000 1.021 88 K CB 0.361 32.864 32.500 0.006 0.000 0.808 88 K HN 0.458 nan 8.250 nan 0.000 0.505 89 I N 1.195 121.774 120.570 0.015 0.000 2.433 89 I HA 0.218 4.391 4.170 0.004 0.000 0.292 89 I C -0.446 175.686 176.117 0.025 0.000 1.001 89 I CA -0.655 60.658 61.300 0.021 0.000 1.119 89 I CB 1.733 39.746 38.000 0.022 0.000 1.289 89 I HN 0.038 nan 8.210 nan 0.000 0.438 90 E N 6.942 127.160 120.200 0.030 0.000 2.151 90 E HA 0.626 4.978 4.350 0.004 0.000 0.275 90 E C -1.686 174.938 176.600 0.040 0.000 0.936 90 E CA -0.529 55.890 56.400 0.031 0.000 0.777 90 E CB 1.521 31.238 29.700 0.029 0.000 1.108 90 E HN 0.517 nan 8.360 nan 0.000 0.401 91 L N 2.972 124.218 121.223 0.038 0.000 2.333 91 L HA 0.578 4.921 4.340 0.004 0.000 0.269 91 L C -0.357 176.534 176.870 0.035 0.000 1.010 91 L CA -0.783 54.084 54.840 0.046 0.000 0.818 91 L CB 2.080 44.169 42.059 0.050 0.000 1.306 91 L HN 0.654 nan 8.230 nan 0.000 0.430 92 S N -0.091 115.629 115.700 0.034 0.000 2.618 92 S HA 0.973 5.446 4.470 0.004 0.000 0.277 92 S C -0.236 174.369 174.600 0.008 0.000 1.138 92 S CA -0.079 58.133 58.200 0.020 0.000 0.844 92 S CB 2.272 65.483 63.200 0.019 0.000 1.127 92 S HN 1.267 nan 8.310 nan 0.000 0.474 93 G N 1.222 110.021 108.800 -0.002 0.000 2.516 93 G HA2 -0.040 3.923 3.960 0.004 0.000 0.220 93 G HA3 -0.040 3.923 3.960 0.004 0.000 0.220 93 G C -1.197 173.689 174.900 -0.022 0.000 1.165 93 G CA 0.018 45.105 45.100 -0.020 0.000 1.013 93 G HN 1.015 nan 8.290 nan 0.000 0.590 94 D N 2.021 122.393 120.400 -0.046 0.000 2.336 94 D HA 0.601 5.243 4.640 0.004 0.000 0.249 94 D C 1.468 177.762 176.300 -0.009 0.000 1.213 94 D CA 0.811 54.789 54.000 -0.037 0.000 0.870 94 D CB 0.962 41.721 40.800 -0.069 0.000 1.076 94 D HN 0.879 nan 8.370 nan 0.000 0.483 95 A N 3.965 126.788 122.820 0.005 0.000 1.933 95 A HA -0.209 4.114 4.320 0.004 0.000 0.218 95 A C 1.822 179.423 177.584 0.028 0.000 1.175 95 A CA 1.589 53.638 52.037 0.020 0.000 0.628 95 A CB -0.241 18.769 19.000 0.016 0.000 0.814 95 A HN 0.631 nan 8.150 nan 0.000 0.444 96 D N -0.092 120.320 120.400 0.020 0.000 2.097 96 D HA -0.132 4.510 4.640 0.004 0.000 0.195 96 D C 1.808 178.136 176.300 0.046 0.000 0.989 96 D CA 1.344 55.360 54.000 0.026 0.000 0.827 96 D CB -0.250 40.559 40.800 0.016 0.000 0.966 96 D HN 0.393 nan 8.370 nan 0.000 0.456 97 L N -0.048 121.202 121.223 0.045 0.000 2.083 97 L HA -0.090 4.252 4.340 0.004 0.000 0.209 97 L C 2.576 179.572 176.870 0.211 0.000 1.083 97 L CA 1.057 55.960 54.840 0.106 0.000 0.752 97 L CB -0.440 41.620 42.059 0.002 0.000 0.899 97 L HN 0.088 nan 8.230 nan 0.000 0.433 98 A N -0.066 122.850 122.820 0.160 0.000 1.883 98 A HA -0.219 4.104 4.320 0.004 0.000 0.217 98 A C 2.480 180.131 177.584 0.111 0.000 1.186 98 A CA 1.897 54.042 52.037 0.180 0.000 0.624 98 A CB -0.721 18.348 19.000 0.114 0.000 0.822 98 A HN 0.422 nan 8.150 nan 0.000 0.444 99 A N -0.541 122.324 122.820 0.075 0.000 1.929 99 A HA -0.093 4.230 4.320 0.004 0.000 0.216 99 A C 2.090 179.700 177.584 0.042 0.000 1.176 99 A CA 1.689 53.754 52.037 0.047 0.000 0.628 99 A CB -0.376 18.644 19.000 0.034 0.000 0.816 99 A HN 0.530 nan 8.150 nan 0.000 0.444 100 K N -0.864 119.570 120.400 0.058 0.000 2.097 100 K HA -0.104 4.219 4.320 0.004 0.000 0.206 100 K C 1.857 178.476 176.600 0.031 0.000 1.049 100 K CA 1.287 57.602 56.287 0.047 0.000 0.933 100 K CB -0.294 32.244 32.500 0.063 0.000 0.717 100 K HN 0.391 nan 8.250 nan 0.000 0.442 101 L N 0.961 122.210 121.223 0.043 0.000 2.056 101 L HA -0.087 4.256 4.340 0.004 0.000 0.207 101 L C 2.125 178.964 176.870 -0.052 0.000 1.078 101 L CA 1.741 56.554 54.840 -0.045 0.000 0.749 101 L CB -0.694 41.289 42.059 -0.126 0.000 0.901 101 L HN 0.109 nan 8.230 nan 0.000 0.433 102 A N -0.958 121.852 122.820 -0.017 0.000 2.024 102 A HA -0.273 4.050 4.320 0.004 0.000 0.220 102 A C 2.306 179.880 177.584 -0.018 0.000 1.164 102 A CA 1.831 53.858 52.037 -0.017 0.000 0.643 102 A CB -0.667 18.333 19.000 0.001 0.000 0.806 102 A HN 0.674 nan 8.150 nan 0.000 0.451 103 E N 0.006 120.199 120.200 -0.012 0.000 2.112 103 E HA -0.087 4.266 4.350 0.004 0.000 0.190 103 E C 1.661 178.249 176.600 -0.021 0.000 0.979 103 E CA 1.379 57.773 56.400 -0.012 0.000 0.814 103 E CB -0.043 29.655 29.700 -0.003 0.000 0.762 103 E HN 0.534 nan 8.360 nan 0.000 0.460 104 V N -0.968 118.928 119.914 -0.030 0.000 3.608 104 V HA 0.251 4.374 4.120 0.004 0.000 0.269 104 V C 0.948 177.011 176.094 -0.051 0.000 1.245 104 V CA -0.090 62.187 62.300 -0.038 0.000 1.138 104 V CB -0.672 31.127 31.823 -0.041 0.000 0.841 104 V HN 0.270 nan 8.190 nan 0.000 0.451 105 I N 0.000 120.535 120.570 -0.058 0.000 2.984 105 I HA 0.000 4.173 4.170 0.004 0.000 0.288 105 I CA 0.000 61.262 61.300 -0.063 0.000 1.566 105 I CB 0.000 37.969 38.000 -0.051 0.000 1.214 105 I HN 0.000 nan 8.210 nan 0.000 0.494