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 3m9a_1_A DATA FIRST_RESID 6 DATA SEQUENCE FYTLNIAEIA ERIGNDDCAY QVLMAFINEN GEAQMLNKTA VAEMIQLSKP DATA SEQUENCE TVFATVNSFY CAGYIDETRV GRSKIYTLSD LGVEIVECFK QKA 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 6 F HA 0.000 nan 4.527 nan 0.000 0.279 6 F C 0.000 175.901 175.800 0.168 0.000 0.967 6 F CA 0.000 58.056 58.000 0.093 0.000 1.383 6 F CB 0.000 39.052 39.000 0.086 0.000 1.145 7 Y N 1.159 121.574 120.300 0.191 0.000 2.386 7 Y HA 0.551 5.103 4.550 0.002 0.000 0.334 7 Y C -0.120 175.819 175.900 0.066 0.000 1.002 7 Y CA -0.955 57.211 58.100 0.110 0.000 1.068 7 Y CB 1.659 40.170 38.460 0.085 0.000 1.203 7 Y HN -0.168 nan 8.280 nan 0.000 0.443 8 T N 5.950 120.366 114.554 -0.230 0.000 2.909 8 T HA 0.528 4.879 4.350 0.002 0.000 0.289 8 T C -1.304 173.349 174.700 -0.077 0.000 1.005 8 T CA -0.349 61.676 62.100 -0.125 0.000 1.084 8 T CB 0.933 69.712 68.868 -0.149 0.000 0.975 8 T HN 0.392 nan 8.240 nan 0.000 0.509 9 L N 3.236 124.463 121.223 0.007 0.000 2.410 9 L HA 0.480 4.821 4.340 0.002 0.000 0.270 9 L C -0.531 176.349 176.870 0.016 0.000 0.983 9 L CA -0.691 54.182 54.840 0.055 0.000 0.822 9 L CB 1.950 44.069 42.059 0.100 0.000 1.285 9 L HN 0.510 nan 8.230 nan 0.000 0.409 10 N N 4.177 122.886 118.700 0.014 0.000 2.420 10 N HA 0.255 4.996 4.740 0.002 0.000 0.249 10 N C 0.811 176.310 175.510 -0.018 0.000 1.033 10 N CA 0.000 53.045 53.050 -0.009 0.000 0.944 10 N CB 0.694 39.175 38.487 -0.010 0.000 1.113 10 N HN 0.659 nan 8.380 nan 0.000 0.502 11 I N 2.254 122.799 120.570 -0.042 0.000 2.676 11 I HA -0.156 4.015 4.170 0.002 0.000 0.259 11 I C 1.989 178.042 176.117 -0.107 0.000 1.194 11 I CA 0.650 61.903 61.300 -0.078 0.000 1.473 11 I CB -0.095 37.852 38.000 -0.088 0.000 1.096 11 I HN 0.594 nan 8.210 nan 0.000 0.443 12 A N 0.574 123.341 122.820 -0.089 0.000 1.898 12 A HA -0.184 4.138 4.320 0.002 0.000 0.216 12 A C 2.267 179.799 177.584 -0.087 0.000 1.181 12 A CA 1.356 53.330 52.037 -0.105 0.000 0.620 12 A CB -0.441 18.511 19.000 -0.080 0.000 0.819 12 A HN 0.366 nan 8.150 nan 0.000 0.442 13 E N -0.253 119.920 120.200 -0.046 0.000 2.058 13 E HA -0.190 4.161 4.350 0.002 0.000 0.194 13 E C 1.944 178.541 176.600 -0.006 0.000 0.997 13 E CA 1.393 57.784 56.400 -0.015 0.000 0.801 13 E CB -0.335 29.371 29.700 0.011 0.000 0.746 13 E HN 0.707 nan 8.360 nan 0.000 0.450 14 I N 1.200 121.762 120.570 -0.014 0.000 2.099 14 I HA -0.324 3.848 4.170 0.002 0.000 0.239 14 I C 2.665 178.767 176.117 -0.026 0.000 1.066 14 I CA 1.271 62.568 61.300 -0.006 0.000 1.324 14 I CB -0.500 37.462 38.000 -0.064 0.000 1.037 14 I HN 0.070 nan 8.210 nan 0.000 0.401 15 A N 0.493 123.238 122.820 -0.125 0.000 1.892 15 A HA -0.328 3.993 4.320 0.002 0.000 0.218 15 A C 2.212 179.735 177.584 -0.101 0.000 1.188 15 A CA 2.388 54.291 52.037 -0.224 0.000 0.631 15 A CB -0.761 17.912 19.000 -0.545 0.000 0.822 15 A HN 0.508 nan 8.150 nan 0.000 0.447 16 E N 0.053 120.202 120.200 -0.085 0.000 2.070 16 E HA -0.226 4.126 4.350 0.002 0.000 0.197 16 E C 2.112 178.757 176.600 0.074 0.000 1.004 16 E CA 1.955 58.351 56.400 -0.006 0.000 0.805 16 E CB -0.265 29.425 29.700 -0.017 0.000 0.744 16 E HN 0.628 nan 8.360 nan 0.000 0.451 17 R N -0.262 120.290 120.500 0.086 0.000 2.066 17 R HA -0.014 4.328 4.340 0.002 0.000 0.232 17 R C 2.644 179.054 176.300 0.183 0.000 1.131 17 R CA 1.664 57.837 56.100 0.122 0.000 0.955 17 R CB -0.446 29.928 30.300 0.123 0.000 0.851 17 R HN 0.279 nan 8.270 nan 0.000 0.432 18 I N -0.015 120.704 120.570 0.249 0.000 2.208 18 I HA -0.201 3.971 4.170 0.002 0.000 0.245 18 I C 2.425 178.753 176.117 0.353 0.000 1.097 18 I CA 1.508 63.018 61.300 0.351 0.000 1.363 18 I CB -0.610 37.639 38.000 0.415 0.000 1.051 18 I HN 0.356 nan 8.210 nan 0.000 0.413 19 G N 0.563 109.616 108.800 0.422 0.000 2.501 19 G HA2 -0.206 3.755 3.960 0.002 0.000 0.220 19 G HA3 -0.206 3.755 3.960 0.002 0.000 0.220 19 G C 1.188 176.134 174.900 0.078 0.000 1.114 19 G CA 0.543 45.794 45.100 0.253 0.000 0.757 19 G HN 0.330 nan 8.290 nan 0.000 0.559 20 N N 0.601 119.366 118.700 0.107 0.000 2.295 20 N HA 0.102 4.843 4.740 0.002 0.000 0.221 20 N C -0.982 174.569 175.510 0.069 0.000 1.129 20 N CA 0.151 53.240 53.050 0.064 0.000 0.836 20 N CB 0.787 39.311 38.487 0.062 0.000 1.040 20 N HN 0.278 nan 8.380 nan 0.000 0.494 21 D N -0.230 120.226 120.400 0.093 0.000 2.365 21 D HA 0.150 4.792 4.640 0.002 0.000 0.235 21 D C 0.182 176.557 176.300 0.125 0.000 1.368 21 D CA -0.396 53.666 54.000 0.104 0.000 1.001 21 D CB 0.864 41.745 40.800 0.135 0.000 1.364 21 D HN -0.284 nan 8.370 nan 0.000 0.577 22 D N 1.502 121.954 120.400 0.086 0.000 2.133 22 D HA -0.176 4.465 4.640 0.002 0.000 0.195 22 D C 1.886 178.266 176.300 0.133 0.000 0.997 22 D CA 1.028 55.090 54.000 0.103 0.000 0.840 22 D CB -0.061 40.774 40.800 0.059 0.000 0.947 22 D HN 0.513 nan 8.370 nan 0.000 0.452 23 C N 0.628 119.980 119.300 0.088 0.000 2.462 23 C HA 0.068 4.530 4.460 0.002 0.000 0.278 23 C C 2.871 177.909 174.990 0.081 0.000 1.253 23 C CA 1.344 60.395 59.018 0.055 0.000 1.713 23 C CB -1.127 26.617 27.740 0.006 0.000 2.049 23 C HN 0.347 nan 8.230 nan 0.000 0.477 24 A N -0.657 122.236 122.820 0.121 0.000 1.903 24 A HA -0.249 4.073 4.320 0.002 0.000 0.219 24 A C 2.105 179.902 177.584 0.355 0.000 1.191 24 A CA 2.261 54.456 52.037 0.264 0.000 0.638 24 A CB -1.445 17.818 19.000 0.438 0.000 0.823 24 A HN 0.838 nan 8.150 nan 0.000 0.451 25 Y N 0.362 120.741 120.300 0.132 0.000 2.097 25 Y HA -0.266 4.285 4.550 0.002 0.000 0.282 25 Y C 2.535 178.428 175.900 -0.011 0.000 1.152 25 Y CA 2.460 60.555 58.100 -0.009 0.000 1.136 25 Y CB -0.594 37.796 38.460 -0.116 0.000 0.975 25 Y HN 0.452 nan 8.280 nan 0.000 0.498 26 Q N -0.908 118.849 119.800 -0.072 0.000 2.167 26 Q HA -0.134 4.207 4.340 0.002 0.000 0.202 26 Q C 2.322 178.279 176.000 -0.071 0.000 0.970 26 Q CA 1.617 57.335 55.803 -0.141 0.000 0.855 26 Q CB -0.172 28.562 28.738 -0.006 0.000 0.911 26 Q HN 0.393 nan 8.270 nan 0.000 0.438 27 V N 0.789 120.730 119.914 0.045 0.000 2.407 27 V HA -0.257 3.864 4.120 0.002 0.000 0.248 27 V C 2.082 178.353 176.094 0.294 0.000 1.055 27 V CA 1.492 63.877 62.300 0.141 0.000 1.049 27 V CB -0.374 31.539 31.823 0.150 0.000 0.662 27 V HN 0.338 nan 8.190 nan 0.000 0.455 28 L N -0.981 120.396 121.223 0.256 0.000 2.056 28 L HA -0.109 4.233 4.340 0.002 0.000 0.207 28 L C 2.265 179.214 176.870 0.130 0.000 1.078 28 L CA 1.931 56.908 54.840 0.229 0.000 0.749 28 L CB -0.308 41.797 42.059 0.076 0.000 0.901 28 L HN 0.173 nan 8.230 nan 0.000 0.433 29 M N -0.841 118.678 119.600 -0.136 0.000 2.419 29 M HA 0.052 4.533 4.480 0.002 0.000 0.264 29 M C 2.386 178.643 176.300 -0.072 0.000 1.082 29 M CA 1.175 56.360 55.300 -0.193 0.000 1.119 29 M CB -1.573 30.731 32.600 -0.493 0.000 1.398 29 M HN 0.390 nan 8.290 nan 0.000 0.453 30 A N -0.069 122.707 122.820 -0.074 0.000 1.948 30 A HA -0.185 4.136 4.320 0.002 0.000 0.220 30 A C 1.896 179.378 177.584 -0.169 0.000 1.177 30 A CA 1.574 53.518 52.037 -0.155 0.000 0.636 30 A CB -1.147 17.698 19.000 -0.258 0.000 0.815 30 A HN 0.428 nan 8.150 nan 0.000 0.449 31 F N -0.159 119.790 119.950 -0.002 0.000 2.604 31 F HA 0.088 4.616 4.527 0.002 0.000 0.298 31 F C 0.564 176.369 175.800 0.007 0.000 1.131 31 F CA 0.181 58.193 58.000 0.019 0.000 1.457 31 F CB -0.023 39.004 39.000 0.044 0.000 1.095 31 F HN 0.027 nan 8.300 nan 0.000 0.574 32 I N 2.111 122.759 120.570 0.131 0.000 2.325 32 I HA 0.092 4.264 4.170 0.002 0.000 0.291 32 I C 0.197 176.332 176.117 0.031 0.000 1.019 32 I CA -0.605 60.738 61.300 0.072 0.000 1.302 32 I CB 0.079 38.106 38.000 0.046 0.000 1.401 32 I HN 0.115 nan 8.210 nan 0.000 0.485 33 N N 5.500 124.219 118.700 0.032 0.000 2.418 33 N HA 0.067 4.809 4.740 0.002 0.000 0.283 33 N C 0.689 176.206 175.510 0.012 0.000 1.267 33 N CA -0.371 52.688 53.050 0.016 0.000 0.975 33 N CB 0.498 38.997 38.487 0.019 0.000 1.167 33 N HN 0.508 nan 8.380 nan 0.000 0.581 34 E N -0.652 119.553 120.200 0.008 0.000 2.130 34 E HA -0.203 4.148 4.350 0.002 0.000 0.196 34 E C 0.236 176.844 176.600 0.013 0.000 0.998 34 E CA 1.279 57.684 56.400 0.008 0.000 0.806 34 E CB -0.177 29.526 29.700 0.006 0.000 0.738 34 E HN 0.630 nan 8.360 nan 0.000 0.459 35 N N -1.475 117.234 118.700 0.015 0.000 2.314 35 N HA 0.098 4.840 4.740 0.002 0.000 0.200 35 N C 0.530 176.053 175.510 0.021 0.000 1.135 35 N CA 0.465 53.525 53.050 0.017 0.000 0.835 35 N CB 1.156 39.653 38.487 0.016 0.000 0.989 35 N HN 0.250 nan 8.380 nan 0.000 0.478 36 G N -0.062 108.753 108.800 0.024 0.000 2.176 36 G HA2 -0.246 3.716 3.960 0.002 0.000 0.253 36 G HA3 -0.246 3.716 3.960 0.002 0.000 0.253 36 G C -0.201 174.719 174.900 0.034 0.000 0.979 36 G CA -0.234 44.883 45.100 0.030 0.000 0.641 36 G HN 0.226 nan 8.290 nan 0.000 0.530 37 E N 0.734 120.954 120.200 0.033 0.000 2.283 37 E HA 0.592 4.943 4.350 0.002 0.000 0.278 37 E C 0.768 177.400 176.600 0.053 0.000 1.027 37 E CA 0.316 56.739 56.400 0.038 0.000 0.843 37 E CB 1.388 31.107 29.700 0.032 0.000 1.062 37 E HN 0.746 nan 8.360 nan 0.000 0.401 38 A N 3.526 126.383 122.820 0.062 0.000 2.462 38 A HA 0.201 4.523 4.320 0.002 0.000 0.243 38 A C 0.310 177.954 177.584 0.101 0.000 1.076 38 A CA -0.004 52.088 52.037 0.092 0.000 0.773 38 A CB 0.176 19.222 19.000 0.077 0.000 1.010 38 A HN 0.633 nan 8.150 nan 0.000 0.493 39 Q N 1.843 121.734 119.800 0.152 0.000 2.544 39 Q HA 0.691 5.032 4.340 0.002 0.000 0.291 39 Q C -0.641 175.490 176.000 0.217 0.000 1.068 39 Q CA -0.993 54.890 55.803 0.134 0.000 0.785 39 Q CB 1.442 30.229 28.738 0.082 0.000 1.481 39 Q HN 0.796 nan 8.270 nan 0.000 0.430 40 M N 2.162 121.854 119.600 0.153 0.000 2.249 40 M HA 0.538 5.020 4.480 0.002 0.000 0.351 40 M C -1.958 174.422 176.300 0.134 0.000 1.180 40 M CA -0.381 55.023 55.300 0.173 0.000 1.127 40 M CB 0.678 33.330 32.600 0.087 0.000 1.546 40 M HN 0.754 nan 8.290 nan 0.000 0.461 41 L N 3.836 125.171 121.223 0.187 0.000 2.482 41 L HA 0.416 4.757 4.340 0.002 0.000 0.263 41 L C -0.854 176.107 176.870 0.153 0.000 0.957 41 L CA -1.118 53.761 54.840 0.063 0.000 0.836 41 L CB 2.383 44.326 42.059 -0.193 0.000 1.324 41 L HN 0.860 nan 8.230 nan 0.000 0.406 42 N N 0.950 119.698 118.700 0.080 0.000 2.424 42 N HA 0.190 4.932 4.740 0.002 0.000 0.257 42 N C 0.402 175.981 175.510 0.116 0.000 1.250 42 N CA -0.559 52.555 53.050 0.107 0.000 0.946 42 N CB 0.872 39.375 38.487 0.026 0.000 1.175 42 N HN 0.480 nan 8.380 nan 0.000 0.477 43 K N -0.652 119.801 120.400 0.088 0.000 2.113 43 K HA -0.164 4.157 4.320 0.002 0.000 0.208 43 K C 1.389 178.016 176.600 0.045 0.000 1.047 43 K CA 2.024 58.232 56.287 -0.131 0.000 0.928 43 K CB -0.313 31.784 32.500 -0.672 0.000 0.716 43 K HN 0.634 nan 8.250 nan 0.000 0.446 44 T N 0.489 115.096 114.554 0.088 0.000 2.777 44 T HA -0.125 4.227 4.350 0.002 0.000 0.266 44 T C 1.842 176.606 174.700 0.106 0.000 1.040 44 T CA 1.220 63.436 62.100 0.193 0.000 1.141 44 T CB -0.242 68.708 68.868 0.135 0.000 0.868 44 T HN 0.355 nan 8.240 nan 0.000 0.444 45 A N 1.187 124.032 122.820 0.042 0.000 1.873 45 A HA -0.128 4.193 4.320 0.002 0.000 0.218 45 A C 2.565 180.129 177.584 -0.033 0.000 1.193 45 A CA 1.926 53.959 52.037 -0.007 0.000 0.629 45 A CB -1.194 17.785 19.000 -0.035 0.000 0.826 45 A HN 0.365 nan 8.150 nan 0.000 0.447 46 V N -0.198 119.685 119.914 -0.051 0.000 2.255 46 V HA -0.265 3.857 4.120 0.002 0.000 0.247 46 V C 3.044 179.132 176.094 -0.010 0.000 1.051 46 V CA 2.121 64.367 62.300 -0.089 0.000 1.018 46 V CB -1.454 30.302 31.823 -0.111 0.000 0.641 46 V HN 0.637 nan 8.190 nan 0.000 0.445 47 A N -0.642 122.227 122.820 0.080 0.000 1.972 47 A HA -0.238 4.084 4.320 0.002 0.000 0.219 47 A C 2.195 179.782 177.584 0.004 0.000 1.169 47 A CA 1.899 53.968 52.037 0.053 0.000 0.635 47 A CB -0.448 18.599 19.000 0.078 0.000 0.810 47 A HN 0.653 nan 8.150 nan 0.000 0.446 48 E N -0.892 119.315 120.200 0.012 0.000 2.107 48 E HA -0.087 4.265 4.350 0.002 0.000 0.191 48 E C 2.057 178.646 176.600 -0.019 0.000 0.982 48 E CA 1.079 57.476 56.400 -0.005 0.000 0.809 48 E CB -0.196 29.506 29.700 0.003 0.000 0.756 48 E HN 0.652 nan 8.360 nan 0.000 0.459 49 M N 0.888 120.470 119.600 -0.030 0.000 2.132 49 M HA -0.027 4.454 4.480 0.002 0.000 0.263 49 M C 1.332 177.609 176.300 -0.038 0.000 1.065 49 M CA 0.953 56.227 55.300 -0.043 0.000 1.122 49 M CB -0.091 32.465 32.600 -0.074 0.000 1.365 49 M HN 0.097 nan 8.290 nan 0.000 0.411 50 I N -2.289 118.260 120.570 -0.035 0.000 2.525 50 I HA 0.294 4.465 4.170 0.002 0.000 0.301 50 I C -0.318 175.786 176.117 -0.022 0.000 0.992 50 I CA -0.925 60.360 61.300 -0.026 0.000 1.162 50 I CB 1.194 39.178 38.000 -0.026 0.000 1.332 50 I HN -0.101 nan 8.210 nan 0.000 0.458 51 Q N 5.734 125.524 119.800 -0.016 0.000 3.207 51 Q HA 0.539 4.881 4.340 0.002 0.000 0.335 51 Q C -1.060 174.927 176.000 -0.022 0.000 1.374 51 Q CA 0.087 55.879 55.803 -0.019 0.000 1.023 51 Q CB -0.287 28.443 28.738 -0.014 0.000 1.576 51 Q HN 0.600 nan 8.270 nan 0.000 0.515 52 L N -0.626 120.579 121.223 -0.031 0.000 2.350 52 L HA 0.551 4.892 4.340 0.002 0.000 0.260 52 L C 0.350 177.179 176.870 -0.068 0.000 1.015 52 L CA -1.157 53.659 54.840 -0.041 0.000 0.821 52 L CB 1.862 43.901 42.059 -0.032 0.000 1.370 52 L HN 0.123 nan 8.230 nan 0.000 0.416 53 S N -0.413 115.237 115.700 -0.084 0.000 2.579 53 S HA 0.172 4.643 4.470 0.002 0.000 0.275 53 S C 0.789 175.264 174.600 -0.208 0.000 1.345 53 S CA -0.506 57.618 58.200 -0.127 0.000 1.031 53 S CB 1.016 64.148 63.200 -0.113 0.000 0.892 53 S HN 0.666 nan 8.310 nan 0.000 0.529 54 K N 1.617 121.820 120.400 -0.328 0.000 2.020 54 K HA -0.111 4.210 4.320 0.002 0.000 0.212 54 K C -0.802 175.392 176.600 -0.678 0.000 1.050 54 K CA 1.911 57.775 56.287 -0.706 0.000 0.929 54 K CB -1.546 30.408 32.500 -0.910 0.000 0.714 54 K HN 0.511 nan 8.250 nan 0.000 0.443 55 P HA -0.169 nan 4.420 nan 0.000 0.215 55 P C 1.233 178.467 177.300 -0.110 0.000 1.157 55 P CA 1.627 64.605 63.100 -0.203 0.000 0.874 55 P CB -0.119 31.504 31.700 -0.129 0.000 0.790 56 T N -0.553 113.936 114.554 -0.108 0.000 2.622 56 T HA -0.119 4.232 4.350 0.002 0.000 0.266 56 T C 1.863 176.535 174.700 -0.047 0.000 1.047 56 T CA 1.658 63.718 62.100 -0.067 0.000 1.159 56 T CB -1.153 67.678 68.868 -0.063 0.000 0.863 56 T HN -0.124 nan 8.240 nan 0.000 0.422 57 V N 0.989 120.877 119.914 -0.044 0.000 2.295 57 V HA -0.127 3.995 4.120 0.002 0.000 0.246 57 V C 2.306 178.498 176.094 0.163 0.000 1.049 57 V CA 1.553 63.873 62.300 0.033 0.000 1.024 57 V CB -0.813 31.040 31.823 0.051 0.000 0.648 57 V HN 0.329 nan 8.190 nan 0.000 0.447 58 F N 0.992 120.895 119.950 -0.078 0.000 2.102 58 F HA -0.105 4.423 4.527 0.003 0.000 0.298 58 F C 2.519 178.261 175.800 -0.096 0.000 1.105 58 F CA 1.010 58.961 58.000 -0.082 0.000 1.239 58 F CB -1.556 37.415 39.000 -0.050 0.000 0.991 58 F HN 0.134 nan 8.300 nan 0.000 0.474 59 A N -0.450 122.444 122.820 0.123 0.000 1.933 59 A HA -0.181 4.140 4.320 0.002 0.000 0.218 59 A C 2.267 179.812 177.584 -0.064 0.000 1.175 59 A CA 2.275 54.326 52.037 0.022 0.000 0.628 59 A CB -1.274 17.728 19.000 0.002 0.000 0.814 59 A HN 0.379 nan 8.150 nan 0.000 0.444 60 T N -0.374 114.107 114.554 -0.122 0.000 2.737 60 T HA -0.109 4.243 4.350 0.002 0.000 0.265 60 T C 1.894 176.382 174.700 -0.352 0.000 1.038 60 T CA 1.493 63.397 62.100 -0.327 0.000 1.144 60 T CB -0.492 68.170 68.868 -0.344 0.000 0.866 60 T HN 0.155 nan 8.240 nan 0.000 0.434 61 V N 2.750 122.565 119.914 -0.164 0.000 2.255 61 V HA -0.240 3.882 4.120 0.002 0.000 0.247 61 V C 2.508 178.538 176.094 -0.107 0.000 1.051 61 V CA 1.688 63.910 62.300 -0.131 0.000 1.018 61 V CB -0.694 30.978 31.823 -0.253 0.000 0.641 61 V HN 0.456 nan 8.190 nan 0.000 0.445 62 N N 0.362 119.006 118.700 -0.092 0.000 2.036 62 N HA -0.161 4.580 4.740 0.002 0.000 0.195 62 N C 2.080 177.643 175.510 0.088 0.000 1.037 62 N CA 2.031 55.091 53.050 0.017 0.000 0.855 62 N CB -0.584 37.916 38.487 0.022 0.000 1.033 62 N HN 0.432 nan 8.380 nan 0.000 0.423 63 S N 0.594 116.304 115.700 0.016 0.000 2.382 63 S HA -0.011 4.460 4.470 0.002 0.000 0.228 63 S C 1.684 176.369 174.600 0.141 0.000 1.027 63 S CA 0.530 58.749 58.200 0.033 0.000 0.991 63 S CB -0.258 62.929 63.200 -0.021 0.000 0.823 63 S HN 0.208 nan 8.310 nan 0.000 0.469 64 F N 0.682 120.618 119.950 -0.023 0.000 2.216 64 F HA -0.020 4.508 4.527 0.003 0.000 0.300 64 F C 2.124 177.898 175.800 -0.043 0.000 1.085 64 F CA 0.039 58.015 58.000 -0.039 0.000 1.326 64 F CB -1.251 37.810 39.000 0.101 0.000 1.027 64 F HN 0.299 nan 8.300 nan 0.000 0.497 65 Y N -0.288 120.071 120.300 0.097 0.000 2.242 65 Y HA -0.193 4.358 4.550 0.002 0.000 0.291 65 Y C 2.424 178.323 175.900 -0.002 0.000 1.137 65 Y CA 1.064 59.196 58.100 0.053 0.000 1.181 65 Y CB -0.793 37.723 38.460 0.094 0.000 0.989 65 Y HN 0.024 nan 8.280 nan 0.000 0.527 66 C N 0.655 119.844 119.300 -0.184 0.000 2.432 66 C HA -0.124 4.338 4.460 0.002 0.000 0.277 66 C C 3.064 177.869 174.990 -0.308 0.000 1.249 66 C CA 1.405 60.251 59.018 -0.287 0.000 1.725 66 C CB -1.747 25.924 27.740 -0.115 0.000 2.028 66 C HN 0.730 nan 8.230 nan 0.000 0.477 67 A N -0.595 122.030 122.820 -0.324 0.000 2.070 67 A HA 0.286 4.608 4.320 0.002 0.000 0.220 67 A C 1.908 179.185 177.584 -0.511 0.000 1.159 67 A CA 1.801 53.512 52.037 -0.543 0.000 0.656 67 A CB -0.912 17.457 19.000 -1.052 0.000 0.800 67 A HN 1.447 nan 8.150 nan 0.000 0.453 68 G N -3.061 105.531 108.800 -0.348 0.000 2.132 68 G HA2 -0.282 3.680 3.960 0.002 0.000 0.234 68 G HA3 -0.282 3.680 3.960 0.002 0.000 0.234 68 G C 0.455 175.386 174.900 0.052 0.000 0.989 68 G CA 0.540 45.553 45.100 -0.145 0.000 0.676 68 G HN 0.417 nan 8.290 nan 0.000 0.522 69 Y N -0.069 120.180 120.300 -0.085 0.000 2.365 69 Y HA 0.367 4.918 4.550 0.003 0.000 0.293 69 Y C 1.996 177.820 175.900 -0.127 0.000 1.119 69 Y CA 0.186 58.192 58.100 -0.156 0.000 1.203 69 Y CB -0.005 38.238 38.460 -0.362 0.000 1.026 69 Y HN 0.669 nan 8.280 nan 0.000 0.549 70 I N -2.162 118.477 120.570 0.115 0.000 2.740 70 I HA 0.537 4.708 4.170 0.002 0.000 0.303 70 I C -1.040 175.208 176.117 0.218 0.000 1.044 70 I CA -1.038 60.287 61.300 0.042 0.000 1.064 70 I CB 2.483 40.437 38.000 -0.077 0.000 1.249 70 I HN -0.290 nan 8.210 nan 0.000 0.433 71 D N 3.432 123.933 120.400 0.169 0.000 2.229 71 D HA 0.375 5.016 4.640 0.002 0.000 0.249 71 D C -0.921 175.491 176.300 0.186 0.000 1.027 71 D CA -0.017 54.122 54.000 0.231 0.000 0.923 71 D CB 2.052 42.916 40.800 0.108 0.000 1.174 71 D HN 0.657 nan 8.370 nan 0.000 0.443 72 E N 0.017 120.255 120.200 0.064 0.000 2.199 72 E HA 0.484 4.836 4.350 0.002 0.000 0.269 72 E C -1.353 175.120 176.600 -0.212 0.000 0.899 72 E CA -0.638 55.587 56.400 -0.292 0.000 0.772 72 E CB 1.490 30.801 29.700 -0.648 0.000 1.155 72 E HN 0.257 nan 8.360 nan 0.000 0.408 73 T N 3.410 117.793 114.554 -0.285 0.000 2.971 73 T HA 0.394 4.745 4.350 0.002 0.000 0.304 73 T C -0.897 173.685 174.700 -0.195 0.000 1.038 73 T CA -0.740 61.256 62.100 -0.173 0.000 1.007 73 T CB 0.764 69.573 68.868 -0.099 0.000 1.055 73 T HN 0.465 nan 8.240 nan 0.000 0.451 74 R N 2.401 122.819 120.500 -0.136 0.000 2.491 74 R HA 0.636 4.977 4.340 0.002 0.000 0.283 74 R C -0.924 175.319 176.300 -0.094 0.000 1.072 74 R CA -0.664 55.364 56.100 -0.118 0.000 1.048 74 R CB 1.220 31.471 30.300 -0.082 0.000 0.983 74 R HN 0.376 nan 8.270 nan 0.000 0.450 75 V N 2.603 122.462 119.914 -0.091 0.000 2.697 75 V HA 0.395 4.516 4.120 0.002 0.000 0.296 75 V C 0.417 176.476 176.094 -0.058 0.000 1.140 75 V CA 0.620 62.877 62.300 -0.071 0.000 0.921 75 V CB 1.480 33.254 31.823 -0.081 0.000 1.036 75 V HN 1.110 nan 8.190 nan 0.000 0.438 76 G N 6.588 115.363 108.800 -0.042 0.000 2.574 76 G HA2 -0.281 3.681 3.960 0.002 0.000 0.286 76 G HA3 -0.281 3.681 3.960 0.002 0.000 0.286 76 G C 0.530 175.408 174.900 -0.036 0.000 1.212 76 G CA 0.674 45.754 45.100 -0.033 0.000 0.979 76 G HN 1.524 nan 8.290 nan 0.000 0.557 77 R N 0.849 121.329 120.500 -0.033 0.000 2.507 77 R HA 0.405 4.746 4.340 0.002 0.000 0.298 77 R C 0.696 176.970 176.300 -0.043 0.000 0.999 77 R CA 1.003 57.083 56.100 -0.034 0.000 1.082 77 R CB -0.240 30.046 30.300 -0.023 0.000 1.246 77 R HN 0.921 nan 8.270 nan 0.000 0.553 78 S N 0.068 115.734 115.700 -0.056 0.000 2.795 78 S HA 0.649 5.120 4.470 0.002 0.000 0.308 78 S C -0.623 173.905 174.600 -0.120 0.000 1.098 78 S CA -0.928 57.227 58.200 -0.074 0.000 0.934 78 S CB 1.645 64.809 63.200 -0.060 0.000 1.300 78 S HN 0.088 nan 8.310 nan 0.000 0.566 79 K N 0.507 120.806 120.400 -0.169 0.000 2.385 79 K HA 0.676 4.997 4.320 0.002 0.000 0.248 79 K C -0.891 175.460 176.600 -0.415 0.000 0.955 79 K CA -0.543 55.554 56.287 -0.316 0.000 0.816 79 K CB 1.898 34.164 32.500 -0.390 0.000 1.250 79 K HN 0.824 nan 8.250 nan 0.000 0.434 80 I N -1.787 118.457 120.570 -0.543 0.000 2.828 80 I HA 0.527 4.699 4.170 0.002 0.000 0.302 80 I C -1.260 174.465 176.117 -0.653 0.000 1.101 80 I CA -1.275 59.741 61.300 -0.474 0.000 1.031 80 I CB 1.536 39.437 38.000 -0.164 0.000 1.231 80 I HN 0.338 nan 8.210 nan 0.000 0.427 81 Y N 1.551 121.923 120.300 0.119 0.000 2.393 81 Y HA 0.725 5.277 4.550 0.002 0.000 0.341 81 Y C 0.327 176.375 175.900 0.247 0.000 0.988 81 Y CA -0.643 57.564 58.100 0.177 0.000 1.078 81 Y CB 2.300 40.941 38.460 0.302 0.000 1.203 81 Y HN 0.718 nan 8.280 nan 0.000 0.453 82 T N 0.133 114.762 114.554 0.126 0.000 2.906 82 T HA 0.668 5.020 4.350 0.002 0.000 0.295 82 T C -0.784 173.781 174.700 -0.225 0.000 1.075 82 T CA -1.076 61.028 62.100 0.006 0.000 1.005 82 T CB 1.058 69.958 68.868 0.052 0.000 1.136 82 T HN 0.483 nan 8.240 nan 0.000 0.498 83 L N 2.939 123.999 121.223 -0.272 0.000 2.453 83 L HA 0.346 4.688 4.340 0.002 0.000 0.272 83 L C 1.433 178.257 176.870 -0.078 0.000 1.182 83 L CA -0.515 54.191 54.840 -0.224 0.000 0.858 83 L CB 0.496 42.467 42.059 -0.146 0.000 1.120 83 L HN 0.999 nan 8.230 nan 0.000 0.474 84 S N 0.695 116.372 115.700 -0.039 0.000 2.626 84 S HA 0.091 4.563 4.470 0.002 0.000 0.257 84 S C 0.626 175.223 174.600 -0.006 0.000 1.288 84 S CA -0.654 57.548 58.200 0.003 0.000 0.980 84 S CB 0.764 63.985 63.200 0.036 0.000 0.975 84 S HN 0.608 nan 8.310 nan 0.000 0.577 85 D N -0.023 120.379 120.400 0.004 0.000 2.178 85 D HA -0.059 4.582 4.640 0.002 0.000 0.201 85 D C 1.720 178.012 176.300 -0.013 0.000 0.980 85 D CA 0.643 54.641 54.000 -0.003 0.000 0.842 85 D CB -0.481 40.321 40.800 0.003 0.000 0.948 85 D HN 0.367 nan 8.370 nan 0.000 0.472 86 L N 0.913 122.135 121.223 -0.003 0.000 2.046 86 L HA 0.013 4.354 4.340 0.002 0.000 0.208 86 L C 2.174 178.989 176.870 -0.091 0.000 1.077 86 L CA 1.999 56.828 54.840 -0.019 0.000 0.747 86 L CB -1.106 40.988 42.059 0.058 0.000 0.896 86 L HN 0.067 nan 8.230 nan 0.000 0.432 87 G N -0.966 107.790 108.800 -0.073 0.000 2.459 87 G HA2 -0.230 3.732 3.960 0.002 0.000 0.217 87 G HA3 -0.230 3.732 3.960 0.002 0.000 0.217 87 G C 1.567 176.412 174.900 -0.092 0.000 1.183 87 G CA 1.276 46.300 45.100 -0.126 0.000 0.776 87 G HN 0.336 nan 8.290 nan 0.000 0.552 88 V N 0.726 120.609 119.914 -0.051 0.000 2.332 88 V HA -0.212 3.910 4.120 0.002 0.000 0.248 88 V C 2.655 178.734 176.094 -0.026 0.000 1.055 88 V CA 2.312 64.599 62.300 -0.022 0.000 1.038 88 V CB -0.564 31.254 31.823 -0.009 0.000 0.651 88 V HN 0.472 nan 8.190 nan 0.000 0.450 89 E N -0.261 119.911 120.200 -0.046 0.000 2.077 89 E HA -0.183 4.169 4.350 0.002 0.000 0.193 89 E C 2.185 178.738 176.600 -0.077 0.000 0.989 89 E CA 1.401 57.768 56.400 -0.054 0.000 0.800 89 E CB -0.191 29.475 29.700 -0.057 0.000 0.746 89 E HN 0.576 nan 8.360 nan 0.000 0.452 90 I N 0.437 120.937 120.570 -0.116 0.000 2.179 90 I HA -0.275 3.896 4.170 0.002 0.000 0.242 90 I C 2.328 178.453 176.117 0.013 0.000 1.088 90 I CA 0.800 62.020 61.300 -0.133 0.000 1.357 90 I CB -0.216 37.633 38.000 -0.252 0.000 1.051 90 I HN -0.010 nan 8.210 nan 0.000 0.409 91 V N 0.610 120.569 119.914 0.076 0.000 2.392 91 V HA -0.269 3.853 4.120 0.002 0.000 0.249 91 V C 2.495 178.682 176.094 0.156 0.000 1.059 91 V CA 1.715 64.124 62.300 0.182 0.000 1.051 91 V CB -0.657 31.221 31.823 0.092 0.000 0.658 91 V HN 0.414 nan 8.190 nan 0.000 0.455 92 E N -0.467 119.766 120.200 0.055 0.000 2.110 92 E HA -0.198 4.153 4.350 0.002 0.000 0.193 92 E C 2.269 178.872 176.600 0.005 0.000 0.988 92 E CA 1.654 58.072 56.400 0.030 0.000 0.804 92 E CB -0.718 28.981 29.700 -0.002 0.000 0.745 92 E HN 0.689 nan 8.360 nan 0.000 0.458 93 C N 0.293 119.549 119.300 -0.073 0.000 2.429 93 C HA -0.096 4.365 4.460 0.002 0.000 0.277 93 C C 2.497 177.395 174.990 -0.154 0.000 1.262 93 C CA 0.193 59.106 59.018 -0.175 0.000 1.733 93 C CB -1.353 26.179 27.740 -0.346 0.000 2.010 93 C HN 0.247 nan 8.230 nan 0.000 0.483 94 F N 1.398 121.371 119.950 0.038 0.000 2.113 94 F HA -0.071 4.457 4.527 0.001 0.000 0.297 94 F C 2.444 178.283 175.800 0.064 0.000 1.103 94 F CA 1.622 59.668 58.000 0.076 0.000 1.248 94 F CB -0.739 38.356 39.000 0.159 0.000 0.999 94 F HN 0.137 nan 8.300 nan 0.000 0.475 95 K N 0.167 120.714 120.400 0.245 0.000 2.113 95 K HA -0.247 4.074 4.320 0.002 0.000 0.208 95 K C 2.021 178.677 176.600 0.094 0.000 1.047 95 K CA 1.728 58.101 56.287 0.143 0.000 0.928 95 K CB -0.137 32.424 32.500 0.101 0.000 0.716 95 K HN 0.372 nan 8.250 nan 0.000 0.446 96 Q N -0.082 119.757 119.800 0.065 0.000 2.119 96 Q HA -0.122 4.219 4.340 0.002 0.000 0.201 96 Q C 1.979 178.001 176.000 0.036 0.000 0.972 96 Q CA 0.932 56.754 55.803 0.033 0.000 0.847 96 Q CB 0.062 28.801 28.738 0.002 0.000 0.903 96 Q HN 0.167 nan 8.270 nan 0.000 0.433 97 K N 0.886 121.316 120.400 0.050 0.000 2.009 97 K HA -0.084 4.238 4.320 0.002 0.000 0.210 97 K C 1.256 177.896 176.600 0.066 0.000 1.049 97 K CA 1.056 57.377 56.287 0.056 0.000 0.929 97 K CB -0.490 32.066 32.500 0.094 0.000 0.714 97 K HN 0.151 nan 8.250 nan 0.000 0.440 98 A N 0.000 122.876 122.820 0.094 0.000 2.254 98 A HA 0.000 4.321 4.320 0.002 0.000 0.244 98 A CA 0.000 52.084 52.037 0.079 0.000 0.836 98 A CB 0.000 19.061 19.000 0.101 0.000 0.831 98 A HN 0.000 nan 8.150 nan 0.000 0.486