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 3bw1_1_A DATA FIRST_RESID -2 DATA SEQUENCE HHXMETPLDL LKLNLDERVY IKLRGARTLV GTLQAFDSHC NIVLSDAVET DATA SEQUENCE IYQLNNEELS ESERRCEMVF IRGDTVTLIS TPSXXXXXAV EI 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 H HA 0.000 nan 4.556 nan 0.000 0.296 -2 H C 0.000 175.239 175.328 -0.148 0.000 0.993 -2 H CA 0.000 55.955 56.048 -0.155 0.000 1.023 -2 H CB 0.000 29.637 29.762 -0.208 0.000 1.292 2 E N 1.784 122.190 120.200 0.343 0.000 2.216 2 E HA 0.412 4.769 4.350 0.012 0.000 0.279 2 E C 0.246 176.924 176.600 0.130 0.000 0.997 2 E CA 0.068 56.541 56.400 0.122 0.000 0.817 2 E CB 1.602 31.232 29.700 -0.117 0.000 1.096 2 E HN 0.488 nan 8.360 nan 0.000 0.393 3 T N 0.001 114.601 114.554 0.077 0.000 2.813 3 T HA 0.176 4.533 4.350 0.012 0.000 0.297 3 T C -1.709 173.023 174.700 0.053 0.000 1.036 3 T CA -1.450 60.691 62.100 0.069 0.000 1.044 3 T CB 0.754 69.654 68.868 0.054 0.000 0.993 3 T HN 0.042 nan 8.240 nan 0.000 0.535 4 P HA -0.106 nan 4.420 nan 0.000 0.215 4 P C 1.772 179.063 177.300 -0.015 0.000 1.163 4 P CA 1.140 64.248 63.100 0.014 0.000 0.894 4 P CB -0.122 31.583 31.700 0.008 0.000 0.791 5 L N -0.923 120.305 121.223 0.009 0.000 2.083 5 L HA -0.196 4.151 4.340 0.012 0.000 0.209 5 L C 2.140 179.060 176.870 0.084 0.000 1.083 5 L CA 1.482 56.344 54.840 0.037 0.000 0.752 5 L CB -0.978 41.159 42.059 0.130 0.000 0.899 5 L HN -0.021 nan 8.230 nan 0.000 0.433 6 D N 0.179 120.618 120.400 0.066 0.000 2.092 6 D HA -0.190 4.457 4.640 0.012 0.000 0.193 6 D C 2.355 178.666 176.300 0.018 0.000 0.994 6 D CA 1.323 55.355 54.000 0.054 0.000 0.828 6 D CB -0.215 40.600 40.800 0.025 0.000 0.963 6 D HN 0.270 nan 8.370 nan 0.000 0.450 7 L N 0.224 121.433 121.223 -0.024 0.000 2.131 7 L HA -0.159 4.188 4.340 0.012 0.000 0.210 7 L C 2.436 179.269 176.870 -0.061 0.000 1.092 7 L CA 0.281 55.087 54.840 -0.056 0.000 0.759 7 L CB -0.280 41.745 42.059 -0.057 0.000 0.903 7 L HN 0.079 nan 8.230 nan 0.000 0.435 8 L N 0.082 121.240 121.223 -0.108 0.000 2.083 8 L HA -0.197 4.150 4.340 0.012 0.000 0.209 8 L C 2.477 179.285 176.870 -0.103 0.000 1.083 8 L CA 1.693 56.392 54.840 -0.235 0.000 0.752 8 L CB -0.538 41.186 42.059 -0.557 0.000 0.899 8 L HN 0.085 nan 8.230 nan 0.000 0.433 9 K N -0.585 119.892 120.400 0.128 0.000 2.127 9 K HA -0.212 4.116 4.320 0.012 0.000 0.208 9 K C 1.964 178.634 176.600 0.118 0.000 1.047 9 K CA 1.716 58.159 56.287 0.260 0.000 0.927 9 K CB -0.421 32.186 32.500 0.179 0.000 0.716 9 K HN 0.410 nan 8.250 nan 0.000 0.450 10 L N 1.003 122.250 121.223 0.040 0.000 2.353 10 L HA -0.171 4.176 4.340 0.012 0.000 0.220 10 L C 1.355 178.235 176.870 0.017 0.000 1.133 10 L CA 0.745 55.592 54.840 0.012 0.000 0.798 10 L CB -0.388 41.659 42.059 -0.020 0.000 0.922 10 L HN 0.225 nan 8.230 nan 0.000 0.445 11 N N -0.113 118.599 118.700 0.021 0.000 2.336 11 N HA 0.138 4.885 4.740 0.012 0.000 0.189 11 N C 0.507 176.050 175.510 0.056 0.000 1.113 11 N CA 0.099 53.162 53.050 0.021 0.000 0.858 11 N CB 0.292 38.771 38.487 -0.013 0.000 0.970 11 N HN 0.255 nan 8.380 nan 0.000 0.471 12 L N 1.266 122.547 121.223 0.097 0.000 2.540 12 L HA -0.074 4.274 4.340 0.012 0.000 0.276 12 L C 0.894 177.801 176.870 0.063 0.000 1.212 12 L CA 0.462 55.367 54.840 0.110 0.000 0.893 12 L CB 0.115 42.246 42.059 0.121 0.000 1.138 12 L HN 0.137 nan 8.230 nan 0.000 0.491 13 D N 0.061 120.495 120.400 0.057 0.000 3.028 13 D HA -0.165 4.482 4.640 0.012 0.000 0.207 13 D C 0.081 176.400 176.300 0.032 0.000 1.100 13 D CA 1.261 55.285 54.000 0.039 0.000 0.995 13 D CB -0.106 40.712 40.800 0.030 0.000 1.108 13 D HN 0.489 nan 8.370 nan 0.000 0.421 14 E N 0.067 120.286 120.200 0.033 0.000 2.250 14 E HA 0.378 4.735 4.350 0.012 0.000 0.269 14 E C 0.508 177.124 176.600 0.028 0.000 1.018 14 E CA -0.611 55.804 56.400 0.025 0.000 0.873 14 E CB 0.716 30.428 29.700 0.020 0.000 1.134 14 E HN 0.066 nan 8.360 nan 0.000 0.403 15 R N 0.461 120.977 120.500 0.026 0.000 2.537 15 R HA 0.314 4.661 4.340 0.012 0.000 0.280 15 R C -0.315 176.010 176.300 0.042 0.000 1.058 15 R CA -0.286 55.834 56.100 0.034 0.000 1.057 15 R CB 0.308 30.628 30.300 0.033 0.000 0.973 15 R HN 0.190 nan 8.270 nan 0.000 0.438 16 V N 3.906 123.853 119.914 0.056 0.000 2.888 16 V HA 0.335 4.462 4.120 0.012 0.000 0.309 16 V C -1.505 174.663 176.094 0.124 0.000 1.114 16 V CA -0.957 61.386 62.300 0.071 0.000 0.940 16 V CB 2.463 34.306 31.823 0.032 0.000 1.021 16 V HN 0.745 nan 8.190 nan 0.000 0.426 17 Y N 5.732 126.023 120.300 -0.016 0.000 2.341 17 Y HA 0.759 5.316 4.550 0.012 0.000 0.338 17 Y C -0.873 175.018 175.900 -0.014 0.000 0.965 17 Y CA -0.794 57.300 58.100 -0.010 0.000 1.108 17 Y CB 1.365 39.822 38.460 -0.006 0.000 1.180 17 Y HN 0.499 nan 8.280 nan 0.000 0.458 18 I N 6.914 127.248 120.570 -0.393 0.000 2.433 18 I HA 0.369 4.547 4.170 0.012 0.000 0.292 18 I C -0.978 174.879 176.117 -0.434 0.000 1.001 18 I CA -1.014 60.112 61.300 -0.290 0.000 1.119 18 I CB 2.093 39.995 38.000 -0.164 0.000 1.289 18 I HN 0.618 nan 8.210 nan 0.000 0.438 19 K N 7.079 127.315 120.400 -0.274 0.000 2.244 19 K HA 0.720 5.047 4.320 0.012 0.000 0.260 19 K C -1.273 175.264 176.600 -0.104 0.000 0.951 19 K CA -0.497 55.670 56.287 -0.200 0.000 0.826 19 K CB 1.582 34.026 32.500 -0.092 0.000 1.108 19 K HN 0.519 nan 8.250 nan 0.000 0.433 20 L N 2.217 123.391 121.223 -0.081 0.000 2.421 20 L HA 0.561 4.909 4.340 0.012 0.000 0.267 20 L C 0.415 177.260 176.870 -0.041 0.000 1.036 20 L CA -1.544 53.264 54.840 -0.054 0.000 0.829 20 L CB 0.607 42.639 42.059 -0.045 0.000 1.437 20 L HN 0.548 nan 8.230 nan 0.000 0.488 21 R N 0.937 121.416 120.500 -0.034 0.000 2.538 21 R HA 0.002 4.349 4.340 0.012 0.000 0.273 21 R C 0.842 177.115 176.300 -0.044 0.000 0.967 21 R CA 0.886 56.967 56.100 -0.032 0.000 1.101 21 R CB -0.551 29.733 30.300 -0.027 0.000 0.908 21 R HN 0.955 nan 8.270 nan 0.000 0.411 22 G N 1.131 109.902 108.800 -0.048 0.000 2.283 22 G HA2 -0.196 3.771 3.960 0.012 0.000 0.280 22 G HA3 -0.196 3.771 3.960 0.012 0.000 0.280 22 G C 0.641 175.485 174.900 -0.094 0.000 1.029 22 G CA 0.694 45.751 45.100 -0.070 0.000 0.840 22 G HN 1.375 nan 8.290 nan 0.000 0.505 23 A N -2.249 120.533 122.820 -0.063 0.000 2.872 23 A HA -0.196 4.131 4.320 0.012 0.000 0.273 23 A C 0.969 178.525 177.584 -0.047 0.000 1.442 23 A CA 2.147 54.155 52.037 -0.047 0.000 0.801 23 A CB -1.657 17.318 19.000 -0.042 0.000 1.031 23 A HN 1.283 nan 8.150 nan 0.000 0.582 24 R N 0.425 120.901 120.500 -0.040 0.000 2.390 24 R HA 0.504 4.852 4.340 0.012 0.000 0.291 24 R C 0.650 176.964 176.300 0.025 0.000 1.070 24 R CA 0.574 56.714 56.100 0.067 0.000 1.014 24 R CB 0.781 31.127 30.300 0.077 0.000 1.007 24 R HN 0.663 nan 8.270 nan 0.000 0.466 25 T N 0.160 114.749 114.554 0.058 0.000 2.885 25 T HA 0.680 5.037 4.350 0.012 0.000 0.285 25 T C -0.417 174.206 174.700 -0.127 0.000 1.019 25 T CA -0.889 61.127 62.100 -0.140 0.000 1.010 25 T CB 1.274 70.028 68.868 -0.190 0.000 1.022 25 T HN 0.207 nan 8.240 nan 0.000 0.466 26 L N 1.514 122.611 121.223 -0.209 0.000 2.409 26 L HA 0.792 5.139 4.340 0.012 0.000 0.262 26 L C -0.897 175.898 176.870 -0.124 0.000 0.992 26 L CA -0.896 53.868 54.840 -0.127 0.000 0.817 26 L CB 2.663 44.666 42.059 -0.095 0.000 1.350 26 L HN 0.630 nan 8.230 nan 0.000 0.411 27 V N 0.876 120.766 119.914 -0.040 0.000 2.735 27 V HA 1.014 5.141 4.120 0.012 0.000 0.310 27 V C -0.021 176.081 176.094 0.014 0.000 1.061 27 V CA -0.116 62.192 62.300 0.014 0.000 0.913 27 V CB 1.750 33.613 31.823 0.066 0.000 1.005 27 V HN 0.898 nan 8.190 nan 0.000 0.428 28 G N 1.980 110.796 108.800 0.026 0.000 2.349 28 G HA2 0.444 4.411 3.960 0.012 0.000 0.294 28 G HA3 0.444 4.411 3.960 0.012 0.000 0.294 28 G C -0.988 173.929 174.900 0.029 0.000 1.380 28 G CA -0.502 44.612 45.100 0.023 0.000 0.811 28 G HN 0.491 nan 8.290 nan 0.000 0.519 29 T N 1.161 115.732 114.554 0.029 0.000 2.761 29 T HA 0.376 4.733 4.350 0.012 0.000 0.296 29 T C 0.233 174.957 174.700 0.040 0.000 0.934 29 T CA -0.103 62.017 62.100 0.033 0.000 1.091 29 T CB 1.060 69.947 68.868 0.030 0.000 0.896 29 T HN 0.560 nan 8.240 nan 0.000 0.515 30 L N 4.545 125.796 121.223 0.047 0.000 2.500 30 L HA 0.163 4.510 4.340 0.012 0.000 0.272 30 L C 1.117 178.038 176.870 0.085 0.000 1.149 30 L CA 0.653 55.535 54.840 0.069 0.000 0.897 30 L CB 0.470 42.575 42.059 0.077 0.000 1.178 30 L HN 0.580 nan 8.230 nan 0.000 0.473 31 Q N 4.308 124.160 119.800 0.087 0.000 2.442 31 Q HA 0.476 4.823 4.340 0.012 0.000 0.228 31 Q C -0.089 175.956 176.000 0.074 0.000 0.902 31 Q CA 0.834 56.680 55.803 0.072 0.000 0.933 31 Q CB 0.730 29.503 28.738 0.058 0.000 1.071 31 Q HN 0.765 nan 8.270 nan 0.000 0.562 32 A N 0.437 123.321 122.820 0.108 0.000 2.612 32 A HA 0.698 5.025 4.320 0.012 0.000 0.293 32 A C -1.546 176.148 177.584 0.182 0.000 1.075 32 A CA -0.686 51.382 52.037 0.053 0.000 0.680 32 A CB 1.012 20.029 19.000 0.027 0.000 1.279 32 A HN 0.174 nan 8.150 nan 0.000 0.411 33 F N -0.338 119.610 119.950 -0.004 0.000 2.693 33 F HA 0.794 5.327 4.527 0.009 0.000 0.309 33 F C -0.913 174.881 175.800 -0.009 0.000 1.129 33 F CA -0.763 57.225 58.000 -0.020 0.000 0.948 33 F CB 1.018 40.000 39.000 -0.029 0.000 1.315 33 F HN 0.710 nan 8.300 nan 0.000 0.447 34 D N -0.483 120.003 120.400 0.144 0.000 2.727 34 D HA 0.383 5.030 4.640 0.012 0.000 0.264 34 D C 0.617 176.974 176.300 0.095 0.000 1.101 34 D CA -0.049 53.973 54.000 0.038 0.000 1.122 34 D CB 0.820 41.632 40.800 0.019 0.000 1.390 34 D HN 0.578 nan 8.370 nan 0.000 0.606 35 S N -1.795 113.868 115.700 -0.062 0.000 2.461 35 S HA -0.131 4.347 4.470 0.012 0.000 0.228 35 S C 1.044 175.574 174.600 -0.118 0.000 1.005 35 S CA 0.452 58.599 58.200 -0.088 0.000 0.942 35 S CB -0.690 62.407 63.200 -0.173 0.000 0.776 35 S HN 0.499 nan 8.310 nan 0.000 0.514 36 H N -0.143 118.967 119.070 0.067 0.000 2.547 36 H HA 0.262 4.821 4.556 0.006 0.000 0.266 36 H C 1.334 176.682 175.328 0.034 0.000 0.988 36 H CA 0.016 56.091 56.048 0.045 0.000 1.147 36 H CB -0.357 29.431 29.762 0.044 0.000 1.365 36 H HN 0.562 nan 8.280 nan 0.000 0.589 37 C N 1.450 120.831 119.300 0.134 0.000 4.552 37 C HA -0.191 4.276 4.460 0.012 0.000 0.268 37 C C 0.265 175.270 174.990 0.025 0.000 1.288 37 C CA -0.487 58.581 59.018 0.083 0.000 1.776 37 C CB -2.452 25.313 27.740 0.042 0.000 1.415 37 C HN 0.569 nan 8.230 nan 0.000 0.729 38 N N 0.783 119.495 118.700 0.020 0.000 2.407 38 N HA 0.502 5.249 4.740 0.012 0.000 0.250 38 N C -0.195 175.234 175.510 -0.135 0.000 1.236 38 N CA 0.951 53.899 53.050 -0.171 0.000 0.879 38 N CB 0.462 38.864 38.487 -0.142 0.000 1.088 38 N HN 0.677 nan 8.380 nan 0.000 0.450 39 I N 0.850 121.251 120.570 -0.282 0.000 2.769 39 I HA 0.305 4.482 4.170 0.012 0.000 0.298 39 I C -0.745 175.270 176.117 -0.170 0.000 1.128 39 I CA -0.969 60.262 61.300 -0.116 0.000 1.031 39 I CB 2.389 40.333 38.000 -0.093 0.000 1.235 39 I HN 0.009 nan 8.210 nan 0.000 0.423 40 V N 6.094 126.002 119.914 -0.010 0.000 2.540 40 V HA 0.533 4.660 4.120 0.012 0.000 0.302 40 V C -0.321 175.801 176.094 0.046 0.000 1.035 40 V CA -0.551 61.774 62.300 0.042 0.000 0.873 40 V CB 2.007 33.902 31.823 0.120 0.000 0.992 40 V HN 0.431 nan 8.190 nan 0.000 0.428 41 L N 3.610 124.856 121.223 0.038 0.000 2.342 41 L HA 0.795 5.142 4.340 0.012 0.000 0.271 41 L C 0.177 177.071 176.870 0.040 0.000 1.008 41 L CA -0.414 54.446 54.840 0.034 0.000 0.818 41 L CB 2.343 44.411 42.059 0.015 0.000 1.296 41 L HN 0.776 nan 8.230 nan 0.000 0.427 42 S N -1.424 114.298 115.700 0.036 0.000 2.648 42 S HA 0.509 4.986 4.470 0.012 0.000 0.305 42 S C -0.511 174.104 174.600 0.025 0.000 1.094 42 S CA -0.664 57.555 58.200 0.032 0.000 0.983 42 S CB 1.838 65.057 63.200 0.031 0.000 1.101 42 S HN 0.704 nan 8.310 nan 0.000 0.514 43 D N -0.200 120.213 120.400 0.022 0.000 2.699 43 D HA -0.086 4.561 4.640 0.012 0.000 0.239 43 D C 0.089 176.398 176.300 0.016 0.000 1.136 43 D CA 1.175 55.186 54.000 0.017 0.000 0.668 43 D CB -1.391 39.419 40.800 0.018 0.000 1.060 43 D HN 0.974 nan 8.370 nan 0.000 0.429 44 A N -0.478 122.350 122.820 0.014 0.000 2.302 44 A HA 0.665 4.992 4.320 0.012 0.000 0.285 44 A C 0.224 177.810 177.584 0.003 0.000 1.105 44 A CA -0.372 51.671 52.037 0.009 0.000 0.816 44 A CB 1.276 20.281 19.000 0.009 0.000 1.067 44 A HN 0.214 nan 8.150 nan 0.000 0.489 45 V N 2.425 122.337 119.914 -0.002 0.000 2.380 45 V HA 0.271 4.398 4.120 0.012 0.000 0.286 45 V C 0.085 176.164 176.094 -0.025 0.000 1.015 45 V CA -0.501 61.792 62.300 -0.011 0.000 0.834 45 V CB 1.061 32.881 31.823 -0.004 0.000 1.009 45 V HN 1.029 nan 8.190 nan 0.000 0.428 46 E N 2.804 122.986 120.200 -0.031 0.000 2.343 46 E HA 0.394 4.752 4.350 0.012 0.000 0.269 46 E C -0.525 176.026 176.600 -0.080 0.000 1.047 46 E CA -0.397 55.977 56.400 -0.043 0.000 0.874 46 E CB 1.130 30.814 29.700 -0.027 0.000 1.033 46 E HN 0.658 nan 8.360 nan 0.000 0.409 47 T N 4.416 118.901 114.554 -0.114 0.000 2.799 47 T HA 0.378 4.735 4.350 0.012 0.000 0.286 47 T C -0.170 174.290 174.700 -0.399 0.000 0.973 47 T CA -0.604 61.335 62.100 -0.269 0.000 1.035 47 T CB 0.525 69.206 68.868 -0.312 0.000 0.932 47 T HN 0.287 nan 8.240 nan 0.000 0.469 48 I N 3.615 123.914 120.570 -0.452 0.000 2.389 48 I HA 0.332 4.509 4.170 0.012 0.000 0.288 48 I C -0.725 175.127 176.117 -0.441 0.000 0.999 48 I CA -1.039 60.079 61.300 -0.303 0.000 1.129 48 I CB 1.021 38.939 38.000 -0.137 0.000 1.288 48 I HN 0.656 nan 8.210 nan 0.000 0.444 49 Y N 4.808 125.107 120.300 -0.001 0.000 2.334 49 Y HA 0.485 5.043 4.550 0.012 0.000 0.328 49 Y C 0.580 176.480 175.900 0.001 0.000 1.130 49 Y CA -0.488 57.612 58.100 0.000 0.000 1.163 49 Y CB 1.230 39.690 38.460 -0.001 0.000 1.207 49 Y HN 0.433 nan 8.280 nan 0.000 0.471 50 Q N 2.377 122.252 119.800 0.126 0.000 2.423 50 Q HA 0.596 4.943 4.340 0.012 0.000 0.278 50 Q C -1.858 174.181 176.000 0.065 0.000 1.097 50 Q CA -1.276 54.568 55.803 0.069 0.000 0.809 50 Q CB 3.276 32.031 28.738 0.028 0.000 1.391 50 Q HN 0.419 nan 8.270 nan 0.000 0.428 51 L N 1.965 123.215 121.223 0.046 0.000 2.436 51 L HA 0.509 4.856 4.340 0.012 0.000 0.268 51 L C -1.640 175.244 176.870 0.024 0.000 0.974 51 L CA -0.218 54.643 54.840 0.035 0.000 0.826 51 L CB 1.785 43.864 42.059 0.033 0.000 1.291 51 L HN 0.792 nan 8.230 nan 0.000 0.406 52 N N 3.060 121.773 118.700 0.021 0.000 2.572 52 N HA 0.484 5.231 4.740 0.012 0.000 0.287 52 N C -0.235 175.284 175.510 0.014 0.000 1.136 52 N CA -0.306 52.753 53.050 0.015 0.000 0.900 52 N CB 0.789 39.284 38.487 0.013 0.000 1.484 52 N HN 0.711 nan 8.380 nan 0.000 0.526 53 N N 1.215 119.922 118.700 0.012 0.000 1.170 53 N HA -0.290 4.457 4.740 0.012 0.000 0.121 53 N C 0.096 175.613 175.510 0.012 0.000 0.786 53 N CA 1.648 54.705 53.050 0.010 0.000 0.876 53 N CB -0.494 37.999 38.487 0.009 0.000 1.094 53 N HN 0.642 nan 8.380 nan 0.000 0.586 54 E N 0.605 120.812 120.200 0.011 0.000 2.435 54 E HA 0.090 4.447 4.350 0.012 0.000 0.195 54 E C -0.328 176.282 176.600 0.017 0.000 1.029 54 E CA 0.408 56.816 56.400 0.012 0.000 0.865 54 E CB -0.014 29.693 29.700 0.010 0.000 0.833 54 E HN 0.392 nan 8.360 nan 0.000 0.510 55 E N 0.946 121.157 120.200 0.017 0.000 1.858 55 E HA 0.019 4.376 4.350 0.012 0.000 0.278 55 E C -0.469 176.148 176.600 0.029 0.000 1.172 55 E CA 0.029 56.442 56.400 0.021 0.000 1.127 55 E CB -0.152 29.558 29.700 0.017 0.000 1.084 55 E HN 0.161 nan 8.360 nan 0.000 0.455 56 L N 3.187 124.432 121.223 0.036 0.000 2.451 56 L HA 0.033 4.380 4.340 0.012 0.000 0.272 56 L C 0.563 177.471 176.870 0.064 0.000 1.258 56 L CA -0.163 54.711 54.840 0.056 0.000 1.132 56 L CB -0.407 41.686 42.059 0.056 0.000 1.361 56 L HN 0.469 nan 8.230 nan 0.000 0.438 57 S N 3.876 119.607 115.700 0.052 0.000 2.598 57 S HA 0.420 4.897 4.470 0.012 0.000 0.267 57 S C -0.216 174.410 174.600 0.044 0.000 1.189 57 S CA -0.376 57.848 58.200 0.039 0.000 1.010 57 S CB 1.608 64.819 63.200 0.019 0.000 1.084 57 S HN 0.682 nan 8.310 nan 0.000 0.541 58 E N -0.991 119.205 120.200 -0.006 0.000 2.422 58 E HA 0.491 4.848 4.350 0.012 0.000 0.289 58 E C -1.237 175.293 176.600 -0.116 0.000 0.985 58 E CA -0.638 55.709 56.400 -0.090 0.000 0.812 58 E CB 1.304 30.968 29.700 -0.059 0.000 1.226 58 E HN 0.903 nan 8.360 nan 0.000 0.419 59 S N 2.679 118.271 115.700 -0.179 0.000 2.880 59 S HA 0.614 5.091 4.470 0.012 0.000 0.308 59 S C -0.959 173.556 174.600 -0.140 0.000 1.195 59 S CA -1.040 57.087 58.200 -0.121 0.000 0.866 59 S CB 1.596 64.749 63.200 -0.077 0.000 1.254 59 S HN 0.515 nan 8.310 nan 0.000 0.571 60 E N 0.248 120.394 120.200 -0.089 0.000 2.246 60 E HA 0.414 4.771 4.350 0.012 0.000 0.266 60 E C -1.295 175.273 176.600 -0.053 0.000 0.880 60 E CA -0.486 55.870 56.400 -0.074 0.000 0.762 60 E CB 2.452 32.123 29.700 -0.048 0.000 1.180 60 E HN 0.449 nan 8.360 nan 0.000 0.416 61 R N 3.011 123.481 120.500 -0.050 0.000 2.360 61 R HA 0.323 4.670 4.340 0.012 0.000 0.318 61 R C -0.726 175.563 176.300 -0.019 0.000 0.950 61 R CA -0.610 55.471 56.100 -0.031 0.000 0.837 61 R CB 1.137 31.420 30.300 -0.029 0.000 1.165 61 R HN 0.410 nan 8.270 nan 0.000 0.458 62 R N 3.593 124.086 120.500 -0.012 0.000 2.312 62 R HA 0.403 4.750 4.340 0.012 0.000 0.311 62 R C -0.980 175.320 176.300 0.001 0.000 1.004 62 R CA -0.229 55.868 56.100 -0.005 0.000 0.902 62 R CB 0.716 31.013 30.300 -0.004 0.000 1.073 62 R HN 0.807 nan 8.270 nan 0.000 0.457 63 C N 1.041 120.344 119.300 0.005 0.000 3.173 63 C HA 0.410 4.877 4.460 0.012 0.000 0.310 63 C C 1.352 176.351 174.990 0.015 0.000 1.306 63 C CA -0.887 58.137 59.018 0.011 0.000 1.426 63 C CB 1.826 29.575 27.740 0.014 0.000 1.800 63 C HN 1.006 nan 8.230 nan 0.000 0.470 64 E N 0.344 120.554 120.200 0.017 0.000 2.118 64 E HA -0.100 4.257 4.350 0.012 0.000 0.195 64 E C 0.557 177.173 176.600 0.027 0.000 0.992 64 E CA 1.668 58.079 56.400 0.019 0.000 0.804 64 E CB 0.147 29.857 29.700 0.018 0.000 0.741 64 E HN 0.735 nan 8.360 nan 0.000 0.458 65 M N -0.293 119.327 119.600 0.034 0.000 2.365 65 M HA 0.307 4.794 4.480 0.012 0.000 0.288 65 M C -2.189 174.149 176.300 0.063 0.000 1.152 65 M CA -0.578 54.751 55.300 0.048 0.000 0.948 65 M CB 2.059 34.690 32.600 0.052 0.000 1.729 65 M HN -0.267 nan 8.290 nan 0.000 0.487 66 V N 4.398 124.357 119.914 0.075 0.000 2.577 66 V HA 0.519 4.646 4.120 0.012 0.000 0.303 66 V C -1.329 174.844 176.094 0.131 0.000 1.042 66 V CA -0.557 61.797 62.300 0.089 0.000 0.872 66 V CB 1.842 33.690 31.823 0.042 0.000 0.998 66 V HN 0.769 nan 8.190 nan 0.000 0.423 67 F N 6.248 126.208 119.950 0.016 0.000 2.404 67 F HA 0.716 5.249 4.527 0.009 0.000 0.354 67 F C -0.337 175.475 175.800 0.021 0.000 1.122 67 F CA -0.459 57.554 58.000 0.022 0.000 1.080 67 F CB 0.758 39.770 39.000 0.020 0.000 1.131 67 F HN 0.371 nan 8.300 nan 0.000 0.471 68 I N 6.727 126.987 120.570 -0.516 0.000 2.354 68 I HA 0.367 4.545 4.170 0.012 0.000 0.292 68 I C -0.010 175.803 176.117 -0.507 0.000 0.989 68 I CA -0.870 60.227 61.300 -0.337 0.000 1.188 68 I CB 1.504 39.386 38.000 -0.196 0.000 1.342 68 I HN 0.560 nan 8.210 nan 0.000 0.457 69 R N 4.053 124.414 120.500 -0.231 0.000 2.347 69 R HA 0.185 4.532 4.340 0.012 0.000 0.304 69 R C 1.312 177.546 176.300 -0.110 0.000 1.072 69 R CA 0.248 56.266 56.100 -0.137 0.000 0.980 69 R CB 1.093 31.433 30.300 0.065 0.000 0.986 69 R HN 0.929 nan 8.270 nan 0.000 0.448 70 G N 3.470 112.213 108.800 -0.094 0.000 2.624 70 G HA2 -0.380 3.587 3.960 0.012 0.000 0.221 70 G HA3 -0.380 3.587 3.960 0.012 0.000 0.221 70 G C 0.705 175.596 174.900 -0.015 0.000 1.169 70 G CA 1.348 46.428 45.100 -0.033 0.000 0.771 70 G HN 0.869 nan 8.290 nan 0.000 0.598 71 D N 0.149 120.545 120.400 -0.007 0.000 2.344 71 D HA 0.032 4.679 4.640 0.012 0.000 0.242 71 D C 1.736 178.029 176.300 -0.013 0.000 1.159 71 D CA 1.081 55.078 54.000 -0.005 0.000 0.859 71 D CB -0.525 40.272 40.800 -0.005 0.000 0.925 71 D HN 0.416 nan 8.370 nan 0.000 0.510 72 T N -3.759 110.781 114.554 -0.022 0.000 3.010 72 T HA 0.193 4.550 4.350 0.012 0.000 0.257 72 T C 0.667 175.347 174.700 -0.034 0.000 1.020 72 T CA -0.341 61.744 62.100 -0.025 0.000 0.938 72 T CB -0.129 68.725 68.868 -0.024 0.000 1.049 72 T HN -0.063 nan 8.240 nan 0.000 0.522 73 V N 3.787 123.677 119.914 -0.040 0.000 2.521 73 V HA 0.313 4.440 4.120 0.012 0.000 0.286 73 V C 1.839 177.912 176.094 -0.035 0.000 1.034 73 V CA 0.733 63.004 62.300 -0.048 0.000 1.045 73 V CB 0.870 32.658 31.823 -0.058 0.000 0.974 73 V HN 0.727 nan 8.190 nan 0.000 0.480 74 T N 2.982 117.515 114.554 -0.035 0.000 3.000 74 T HA 0.362 4.720 4.350 0.012 0.000 0.248 74 T C 0.253 174.946 174.700 -0.012 0.000 1.034 74 T CA 0.139 62.226 62.100 -0.020 0.000 1.060 74 T CB 0.218 69.078 68.868 -0.014 0.000 0.983 74 T HN 0.285 nan 8.240 nan 0.000 0.482 75 L N 1.010 122.225 121.223 -0.014 0.000 2.472 75 L HA 0.628 4.975 4.340 0.012 0.000 0.260 75 L C -1.532 175.342 176.870 0.006 0.000 0.963 75 L CA -1.217 53.630 54.840 0.012 0.000 0.829 75 L CB 2.835 44.932 42.059 0.064 0.000 1.348 75 L HN 0.169 nan 8.230 nan 0.000 0.408 76 I N 1.636 122.212 120.570 0.009 0.000 2.447 76 I HA 0.427 4.604 4.170 0.012 0.000 0.287 76 I C -0.484 175.665 176.117 0.054 0.000 1.023 76 I CA -0.228 61.078 61.300 0.011 0.000 1.083 76 I CB 2.093 40.057 38.000 -0.060 0.000 1.245 76 I HN 0.532 nan 8.210 nan 0.000 0.434 77 S N 2.322 118.107 115.700 0.142 0.000 2.599 77 S HA 0.654 5.131 4.470 0.012 0.000 0.294 77 S C -0.123 174.523 174.600 0.078 0.000 1.094 77 S CA -0.906 57.354 58.200 0.100 0.000 0.931 77 S CB 1.800 65.059 63.200 0.097 0.000 1.093 77 S HN 0.657 nan 8.310 nan 0.000 0.488 78 T N -0.382 114.183 114.554 0.019 0.000 2.868 78 T HA 0.524 4.881 4.350 0.012 0.000 0.292 78 T C -2.678 172.012 174.700 -0.017 0.000 1.028 78 T CA -1.397 60.708 62.100 0.008 0.000 1.059 78 T CB -0.752 68.112 68.868 -0.007 0.000 0.991 78 T HN 0.369 nan 8.240 nan 0.000 0.531 79 P HA 0.159 nan 4.420 nan 0.000 0.268 79 P C 0.342 177.596 177.300 -0.077 0.000 1.208 79 P CA -0.369 62.708 63.100 -0.038 0.000 0.777 79 P CB 0.279 31.972 31.700 -0.011 0.000 0.875 87 V N 0.865 120.776 119.914 -0.005 0.000 2.435 87 V HA 0.423 4.550 4.120 0.012 0.000 0.290 87 V C 0.377 176.469 176.094 -0.004 0.000 1.030 87 V CA -0.365 61.933 62.300 -0.004 0.000 0.881 87 V CB 1.763 33.584 31.823 -0.003 0.000 0.983 87 V HN 0.652 nan 8.190 nan 0.000 0.445 88 E N 4.843 125.041 120.200 -0.003 0.000 1.986 88 E HA 0.356 4.713 4.350 0.012 0.000 0.264 88 E C -0.209 176.390 176.600 -0.003 0.000 1.023 88 E CA -0.291 56.107 56.400 -0.003 0.000 0.834 88 E CB 0.723 30.421 29.700 -0.003 0.000 1.111 88 E HN 0.679 nan 8.360 nan 0.000 0.417 89 I N 0.000 120.568 120.570 -0.003 0.000 2.984 89 I HA 0.000 4.177 4.170 0.012 0.000 0.288 89 I CA 0.000 61.299 61.300 -0.002 0.000 1.566 89 I CB 0.000 37.999 38.000 -0.002 0.000 1.214 89 I HN 0.000 nan 8.210 nan 0.000 0.494