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 2z0t_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKWEMGLQEE YIELIKAGKK KIEGRLYDEK RRQIKPGDII IFEGGKLKVK DATA SEQUENCE VKGIRVYSSF KEMLEKEGIE NVLPGVKSIE EGVKVYRQFY DEEREKKYGV DATA SEQUENCE VAIEIEPIE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.924 176.300 -0.626 0.000 1.140 1 M CA 0.000 55.022 55.300 -0.464 0.000 0.988 1 M CB 0.000 32.231 32.600 -0.614 0.000 1.302 2 K N 0.992 120.923 120.400 -0.781 0.000 2.358 2 K HA 0.653 4.972 4.320 -0.001 0.000 0.260 2 K C -1.633 174.532 176.600 -0.725 0.000 0.956 2 K CA -0.299 55.644 56.287 -0.574 0.000 0.834 2 K CB 1.838 34.152 32.500 -0.311 0.000 1.102 2 K HN 0.505 nan 8.250 nan 0.000 0.431 3 W N 1.576 122.819 121.300 -0.095 0.000 2.627 3 W HA 0.350 5.009 4.660 -0.002 0.000 0.339 3 W C -0.021 176.419 176.519 -0.130 0.000 1.058 3 W CA -0.733 56.552 57.345 -0.099 0.000 1.223 3 W CB 1.308 30.708 29.460 -0.101 0.000 1.389 3 W HN 0.343 nan 8.180 nan 0.000 0.541 4 E N 3.565 123.858 120.200 0.154 0.000 2.171 4 E HA 0.645 4.995 4.350 -0.001 0.000 0.271 4 E C -0.338 176.307 176.600 0.075 0.000 0.916 4 E CA -0.935 55.500 56.400 0.058 0.000 0.774 4 E CB 1.647 31.378 29.700 0.050 0.000 1.128 4 E HN 0.479 nan 8.360 nan 0.000 0.403 5 M N -0.706 118.934 119.600 0.066 0.000 2.534 5 M HA 0.561 5.040 4.480 -0.001 0.000 0.280 5 M C -0.360 176.084 176.300 0.240 0.000 1.217 5 M CA -1.108 54.274 55.300 0.136 0.000 0.893 5 M CB 1.421 34.104 32.600 0.138 0.000 1.730 5 M HN 0.473 nan 8.290 nan 0.000 0.483 6 G N 1.289 110.200 108.800 0.184 0.000 2.539 6 G HA2 0.596 4.555 3.960 -0.001 0.000 0.258 6 G HA3 0.596 4.555 3.960 -0.001 0.000 0.258 6 G C -1.583 173.413 174.900 0.161 0.000 1.202 6 G CA -0.457 44.740 45.100 0.162 0.000 0.851 6 G HN 0.782 nan 8.290 nan 0.000 0.556 7 L N -0.277 120.999 121.223 0.088 0.000 2.565 7 L HA 0.321 4.660 4.340 -0.001 0.000 0.261 7 L C -0.135 176.745 176.870 0.016 0.000 0.932 7 L CA -0.495 54.325 54.840 -0.033 0.000 0.878 7 L CB 2.007 43.896 42.059 -0.284 0.000 1.333 7 L HN 0.677 nan 8.230 nan 0.000 0.409 8 Q N 2.580 122.427 119.800 0.079 0.000 2.395 8 Q HA 0.025 4.364 4.340 -0.001 0.000 0.271 8 Q C 0.696 176.679 176.000 -0.027 0.000 1.026 8 Q CA 0.592 56.427 55.803 0.054 0.000 0.900 8 Q CB 0.994 29.783 28.738 0.085 0.000 1.266 8 Q HN 0.755 nan 8.270 nan 0.000 0.430 9 E N 2.338 122.505 120.200 -0.056 0.000 2.070 9 E HA -0.314 4.035 4.350 -0.001 0.000 0.197 9 E C 1.541 178.066 176.600 -0.124 0.000 1.004 9 E CA 1.997 58.356 56.400 -0.068 0.000 0.805 9 E CB 0.132 29.799 29.700 -0.055 0.000 0.744 9 E HN 0.749 nan 8.360 nan 0.000 0.451 10 E N -0.821 119.234 120.200 -0.243 0.000 2.160 10 E HA -0.237 4.112 4.350 -0.001 0.000 0.195 10 E C 1.634 178.057 176.600 -0.296 0.000 0.991 10 E CA 1.357 57.569 56.400 -0.313 0.000 0.810 10 E CB -0.441 28.987 29.700 -0.454 0.000 0.742 10 E HN 0.412 nan 8.360 nan 0.000 0.466 11 Y N 0.783 121.035 120.300 -0.080 0.000 2.420 11 Y HA 0.123 4.672 4.550 -0.001 0.000 0.292 11 Y C 2.124 177.947 175.900 -0.128 0.000 1.119 11 Y CA 0.100 58.132 58.100 -0.114 0.000 1.229 11 Y CB -0.172 38.188 38.460 -0.167 0.000 1.026 11 Y HN 0.032 nan 8.280 nan 0.000 0.554 12 I N 0.087 120.659 120.570 0.004 0.000 2.163 12 I HA -0.313 3.856 4.170 -0.001 0.000 0.243 12 I C 2.504 178.624 176.117 0.006 0.000 1.085 12 I CA 1.878 63.169 61.300 -0.016 0.000 1.347 12 I CB -0.289 37.708 38.000 -0.006 0.000 1.044 12 I HN 0.265 nan 8.210 nan 0.000 0.408 13 E N 1.360 121.557 120.200 -0.005 0.000 2.072 13 E HA -0.202 4.147 4.350 -0.001 0.000 0.191 13 E C 2.390 178.998 176.600 0.013 0.000 0.985 13 E CA 1.019 57.419 56.400 -0.000 0.000 0.801 13 E CB -0.001 29.688 29.700 -0.019 0.000 0.750 13 E HN 0.441 nan 8.360 nan 0.000 0.452 14 L N 0.676 121.912 121.223 0.022 0.000 2.083 14 L HA -0.178 4.161 4.340 -0.001 0.000 0.209 14 L C 2.460 179.357 176.870 0.045 0.000 1.083 14 L CA 0.833 55.698 54.840 0.041 0.000 0.752 14 L CB -0.265 41.841 42.059 0.079 0.000 0.899 14 L HN 0.264 nan 8.230 nan 0.000 0.433 15 I N -0.450 120.146 120.570 0.043 0.000 2.286 15 I HA -0.250 3.919 4.170 -0.001 0.000 0.245 15 I C 2.452 178.599 176.117 0.049 0.000 1.104 15 I CA 1.201 62.528 61.300 0.045 0.000 1.397 15 I CB -0.243 37.778 38.000 0.035 0.000 1.072 15 I HN 0.178 nan 8.210 nan 0.000 0.417 16 K N 1.073 121.499 120.400 0.044 0.000 2.097 16 K HA -0.121 4.198 4.320 -0.001 0.000 0.206 16 K C 2.034 178.654 176.600 0.034 0.000 1.049 16 K CA 1.523 57.836 56.287 0.042 0.000 0.933 16 K CB -0.228 32.294 32.500 0.036 0.000 0.717 16 K HN 0.295 nan 8.250 nan 0.000 0.442 17 A N 0.294 123.132 122.820 0.029 0.000 2.206 17 A HA 0.136 4.455 4.320 -0.001 0.000 0.211 17 A C 1.492 179.092 177.584 0.027 0.000 1.158 17 A CA 0.969 53.020 52.037 0.024 0.000 0.761 17 A CB -0.380 18.631 19.000 0.019 0.000 0.801 17 A HN 0.443 nan 8.150 nan 0.000 0.473 18 G N -0.743 108.077 108.800 0.033 0.000 2.159 18 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.256 18 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.256 18 G C 0.959 175.879 174.900 0.033 0.000 0.977 18 G CA 0.879 45.999 45.100 0.034 0.000 0.652 18 G HN 0.548 nan 8.290 nan 0.000 0.531 19 K N -0.123 120.297 120.400 0.034 0.000 2.067 19 K HA 0.079 4.398 4.320 -0.001 0.000 0.203 19 K C 1.367 177.991 176.600 0.040 0.000 1.048 19 K CA 0.875 57.182 56.287 0.034 0.000 0.954 19 K CB 0.144 32.663 32.500 0.032 0.000 0.737 19 K HN 0.266 nan 8.250 nan 0.000 0.444 20 K N 2.162 122.590 120.400 0.047 0.000 2.273 20 K HA 0.076 4.395 4.320 -0.001 0.000 0.287 20 K C -0.079 176.547 176.600 0.044 0.000 1.089 20 K CA 0.016 56.330 56.287 0.046 0.000 0.909 20 K CB 0.531 33.064 32.500 0.054 0.000 1.123 20 K HN -0.067 nan 8.250 nan 0.000 0.473 21 K N 3.563 123.989 120.400 0.045 0.000 2.358 21 K HA 0.212 4.531 4.320 -0.001 0.000 0.197 21 K C -0.009 176.627 176.600 0.060 0.000 1.025 21 K CA -0.075 56.244 56.287 0.052 0.000 1.104 21 K CB 0.561 33.089 32.500 0.047 0.000 0.855 21 K HN 0.406 nan 8.250 nan 0.000 0.531 22 I N 1.230 121.832 120.570 0.054 0.000 2.582 22 I HA 0.235 4.404 4.170 -0.001 0.000 0.292 22 I C -0.824 175.325 176.117 0.054 0.000 1.066 22 I CA -0.929 60.409 61.300 0.064 0.000 1.053 22 I CB 1.933 39.972 38.000 0.065 0.000 1.241 22 I HN -0.075 nan 8.210 nan 0.000 0.421 23 E N 3.535 123.784 120.200 0.081 0.000 2.155 23 E HA 0.620 4.969 4.350 -0.001 0.000 0.264 23 E C -0.320 176.345 176.600 0.107 0.000 0.886 23 E CA -0.423 56.020 56.400 0.070 0.000 0.752 23 E CB 1.630 31.421 29.700 0.151 0.000 1.133 23 E HN 0.748 nan 8.360 nan 0.000 0.414 24 G N 4.503 113.392 108.800 0.149 0.000 2.356 24 G HA2 0.613 4.573 3.960 -0.001 0.000 0.298 24 G HA3 0.613 4.573 3.960 -0.001 0.000 0.298 24 G C -0.546 174.468 174.900 0.191 0.000 1.145 24 G CA -0.561 44.639 45.100 0.168 0.000 0.850 24 G HN 0.375 nan 8.290 nan 0.000 0.487 25 R N 0.968 121.522 120.500 0.089 0.000 2.781 25 R HA 0.338 4.678 4.340 -0.001 0.000 0.269 25 R C -0.798 175.397 176.300 -0.175 0.000 1.025 25 R CA -0.965 55.130 56.100 -0.007 0.000 0.914 25 R CB 1.495 31.794 30.300 -0.002 0.000 1.236 25 R HN 0.425 nan 8.270 nan 0.000 0.465 26 L N 1.496 122.467 121.223 -0.421 0.000 2.416 26 L HA 0.145 4.484 4.340 -0.001 0.000 0.272 26 L C 0.192 176.953 176.870 -0.182 0.000 1.161 26 L CA -0.197 54.424 54.840 -0.364 0.000 0.845 26 L CB 0.133 41.939 42.059 -0.422 0.000 1.119 26 L HN 0.499 nan 8.230 nan 0.000 0.464 27 Y N 3.421 123.574 120.300 -0.244 0.000 2.851 27 Y HA 0.065 4.614 4.550 -0.002 0.000 0.369 27 Y C 0.273 176.041 175.900 -0.220 0.000 1.226 27 Y CA -1.683 56.301 58.100 -0.193 0.000 1.949 27 Y CB -0.920 37.459 38.460 -0.135 0.000 2.059 27 Y HN 0.611 nan 8.280 nan 0.000 0.420 28 D N -0.889 119.232 120.400 -0.464 0.000 2.478 28 D HA 0.057 4.696 4.640 -0.001 0.000 0.274 28 D C 0.967 176.907 176.300 -0.601 0.000 1.234 28 D CA -0.274 53.212 54.000 -0.857 0.000 1.069 28 D CB 0.581 40.807 40.800 -0.957 0.000 1.113 28 D HN 0.185 nan 8.370 nan 0.000 0.571 29 E N -0.696 119.194 120.200 -0.518 0.000 2.097 29 E HA -0.231 4.119 4.350 -0.001 0.000 0.196 29 E C 1.749 178.163 176.600 -0.310 0.000 1.000 29 E CA 1.593 57.803 56.400 -0.316 0.000 0.804 29 E CB -0.192 29.394 29.700 -0.190 0.000 0.740 29 E HN 0.547 nan 8.360 nan 0.000 0.454 30 K N 0.304 120.522 120.400 -0.302 0.000 2.057 30 K HA -0.120 4.199 4.320 -0.001 0.000 0.206 30 K C 1.985 178.330 176.600 -0.425 0.000 1.050 30 K CA 1.035 57.142 56.287 -0.300 0.000 0.935 30 K CB 0.102 32.478 32.500 -0.206 0.000 0.715 30 K HN -0.123 nan 8.250 nan 0.000 0.439 31 R N 0.680 120.960 120.500 -0.368 0.000 2.189 31 R HA 0.079 4.419 4.340 -0.001 0.000 0.218 31 R C 1.610 177.720 176.300 -0.316 0.000 1.074 31 R CA 0.874 56.777 56.100 -0.327 0.000 0.991 31 R CB -0.055 30.143 30.300 -0.169 0.000 0.883 31 R HN 0.180 nan 8.270 nan 0.000 0.457 32 R N 0.783 121.030 120.500 -0.420 0.000 2.346 32 R HA -0.059 4.280 4.340 -0.001 0.000 0.199 32 R C 0.774 176.921 176.300 -0.254 0.000 1.015 32 R CA 0.755 56.610 56.100 -0.409 0.000 1.058 32 R CB 0.057 30.017 30.300 -0.567 0.000 0.921 32 R HN 0.448 nan 8.270 nan 0.000 0.475 33 Q N -0.366 119.224 119.800 -0.350 0.000 2.139 33 Q HA 0.231 4.570 4.340 -0.001 0.000 0.219 33 Q C -0.018 175.814 176.000 -0.280 0.000 0.805 33 Q CA -0.115 55.519 55.803 -0.282 0.000 1.024 33 Q CB 0.565 29.117 28.738 -0.311 0.000 1.163 33 Q HN 0.201 nan 8.270 nan 0.000 0.485 34 I N 2.848 123.214 120.570 -0.341 0.000 2.385 34 I HA 0.328 4.497 4.170 -0.001 0.000 0.294 34 I C -0.235 175.889 176.117 0.010 0.000 0.988 34 I CA -0.661 60.523 61.300 -0.193 0.000 1.265 34 I CB 1.259 39.064 38.000 -0.324 0.000 1.388 34 I HN 0.129 nan 8.210 nan 0.000 0.480 35 K N 5.180 125.647 120.400 0.112 0.000 2.512 35 K HA 0.642 4.961 4.320 -0.001 0.000 0.263 35 K C -3.089 173.562 176.600 0.084 0.000 0.966 35 K CA -2.103 54.231 56.287 0.079 0.000 0.851 35 K CB 1.651 34.198 32.500 0.078 0.000 1.395 35 K HN 0.054 nan 8.250 nan 0.000 0.440 36 P HA -0.002 nan 4.420 nan 0.000 0.264 36 P C 0.492 177.822 177.300 0.051 0.000 1.183 36 P CA 1.567 64.695 63.100 0.047 0.000 0.763 36 P CB 0.593 32.310 31.700 0.029 0.000 0.807 37 G N 1.764 110.593 108.800 0.048 0.000 2.259 37 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.217 37 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.217 37 G C 0.091 175.014 174.900 0.039 0.000 1.001 37 G CA -0.338 44.784 45.100 0.037 0.000 0.627 37 G HN 0.489 nan 8.290 nan 0.000 0.501 38 D N 0.673 121.119 120.400 0.078 0.000 2.377 38 D HA 0.577 5.216 4.640 -0.001 0.000 0.245 38 D C 0.671 177.004 176.300 0.055 0.000 1.196 38 D CA 0.111 54.164 54.000 0.089 0.000 0.962 38 D CB 0.799 41.772 40.800 0.288 0.000 1.127 38 D HN 0.137 nan 8.370 nan 0.000 0.471 39 I N 1.037 121.606 120.570 -0.002 0.000 2.569 39 I HA 0.379 4.549 4.170 -0.001 0.000 0.296 39 I C -0.018 176.081 176.117 -0.030 0.000 1.028 39 I CA -0.537 60.747 61.300 -0.028 0.000 1.082 39 I CB 1.445 39.402 38.000 -0.072 0.000 1.264 39 I HN 0.201 nan 8.210 nan 0.000 0.429 40 I N 5.734 126.249 120.570 -0.092 0.000 2.406 40 I HA 0.369 4.539 4.170 -0.001 0.000 0.290 40 I C -0.507 175.400 176.117 -0.350 0.000 0.999 40 I CA -0.699 60.456 61.300 -0.242 0.000 1.124 40 I CB 2.142 39.851 38.000 -0.485 0.000 1.289 40 I HN 0.190 nan 8.210 nan 0.000 0.441 41 I N 6.586 126.998 120.570 -0.265 0.000 2.307 41 I HA 0.293 4.463 4.170 -0.001 0.000 0.289 41 I C -0.343 175.688 176.117 -0.144 0.000 1.021 41 I CA -0.305 60.904 61.300 -0.150 0.000 1.224 41 I CB 0.348 38.312 38.000 -0.060 0.000 1.376 41 I HN 0.278 nan 8.210 nan 0.000 0.470 42 F N 3.727 123.708 119.950 0.052 0.000 2.385 42 F HA 0.255 4.782 4.527 -0.001 0.000 0.336 42 F C 1.242 177.068 175.800 0.043 0.000 1.100 42 F CA -0.745 57.286 58.000 0.050 0.000 1.116 42 F CB 0.614 39.645 39.000 0.052 0.000 1.166 42 F HN 0.482 nan 8.300 nan 0.000 0.511 43 E N 2.314 122.681 120.200 0.278 0.000 2.197 43 E HA -0.187 4.162 4.350 -0.001 0.000 0.184 43 E C 0.880 177.545 176.600 0.110 0.000 1.439 43 E CA 0.888 57.382 56.400 0.157 0.000 0.688 43 E CB -1.262 28.514 29.700 0.125 0.000 1.090 43 E HN 1.028 nan 8.360 nan 0.000 0.341 44 G N -0.132 108.723 108.800 0.091 0.000 2.283 44 G HA2 -0.040 3.919 3.960 -0.001 0.000 0.280 44 G HA3 -0.040 3.919 3.960 -0.001 0.000 0.280 44 G C 1.185 176.118 174.900 0.055 0.000 1.029 44 G CA 1.039 46.176 45.100 0.061 0.000 0.840 44 G HN 1.854 nan 8.290 nan 0.000 0.505 45 G N -1.312 107.529 108.800 0.067 0.000 2.176 45 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.232 45 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.232 45 G C 1.014 175.955 174.900 0.068 0.000 0.986 45 G CA 1.086 46.220 45.100 0.056 0.000 0.643 45 G HN 0.873 nan 8.290 nan 0.000 0.522 46 K N -1.034 119.419 120.400 0.087 0.000 2.362 46 K HA 0.294 4.613 4.320 -0.001 0.000 0.200 46 K C 0.541 177.201 176.600 0.099 0.000 1.046 46 K CA 1.165 57.501 56.287 0.081 0.000 0.952 46 K CB 0.194 32.739 32.500 0.075 0.000 0.753 46 K HN 0.517 nan 8.250 nan 0.000 0.466 47 L N -0.313 120.997 121.223 0.145 0.000 2.592 47 L HA 0.287 4.626 4.340 -0.001 0.000 0.258 47 L C -2.005 174.978 176.870 0.189 0.000 0.926 47 L CA -0.566 54.378 54.840 0.174 0.000 0.885 47 L CB 1.896 44.086 42.059 0.219 0.000 1.380 47 L HN -0.246 nan 8.230 nan 0.000 0.415 48 K N 3.928 124.405 120.400 0.128 0.000 2.324 48 K HA 0.865 5.184 4.320 -0.001 0.000 0.253 48 K C -1.504 175.146 176.600 0.085 0.000 0.932 48 K CA -0.651 55.676 56.287 0.066 0.000 0.799 48 K CB 1.968 34.485 32.500 0.028 0.000 1.154 48 K HN 0.652 nan 8.250 nan 0.000 0.425 49 V N 0.032 119.976 119.914 0.049 0.000 3.078 49 V HA 0.636 4.755 4.120 -0.001 0.000 0.311 49 V C -1.267 174.848 176.094 0.035 0.000 1.138 49 V CA -1.101 61.246 62.300 0.080 0.000 1.007 49 V CB 1.680 33.611 31.823 0.180 0.000 1.045 49 V HN 0.753 nan 8.190 nan 0.000 0.432 50 K N 1.965 122.394 120.400 0.049 0.000 2.156 50 K HA 0.675 4.994 4.320 -0.001 0.000 0.271 50 K C -1.015 175.617 176.600 0.054 0.000 0.995 50 K CA -0.510 55.800 56.287 0.039 0.000 0.890 50 K CB 1.650 34.170 32.500 0.034 0.000 1.073 50 K HN 0.727 nan 8.250 nan 0.000 0.454 51 V N 6.569 126.516 119.914 0.056 0.000 2.408 51 V HA 0.174 4.293 4.120 -0.001 0.000 0.267 51 V C 0.632 176.757 176.094 0.052 0.000 1.047 51 V CA -0.309 62.029 62.300 0.064 0.000 0.937 51 V CB 1.069 32.939 31.823 0.079 0.000 0.999 51 V HN 0.779 nan 8.190 nan 0.000 0.472 52 K N 3.239 123.668 120.400 0.048 0.000 2.348 52 K HA 0.349 4.668 4.320 -0.001 0.000 0.194 52 K C 0.690 177.308 176.600 0.030 0.000 1.052 52 K CA 0.539 56.849 56.287 0.038 0.000 1.004 52 K CB 1.233 33.756 32.500 0.038 0.000 0.873 52 K HN 0.767 nan 8.250 nan 0.000 0.523 53 G N 0.784 109.602 108.800 0.031 0.000 2.673 53 G HA2 0.523 4.482 3.960 -0.001 0.000 0.292 53 G HA3 0.523 4.482 3.960 -0.001 0.000 0.292 53 G C -1.642 173.262 174.900 0.007 0.000 1.450 53 G CA -0.536 44.574 45.100 0.016 0.000 0.837 53 G HN -0.079 nan 8.290 nan 0.000 0.505 54 I N 0.807 121.364 120.570 -0.021 0.000 2.500 54 I HA 0.491 4.660 4.170 -0.001 0.000 0.286 54 I C -0.464 175.582 176.117 -0.118 0.000 1.063 54 I CA -0.624 60.643 61.300 -0.056 0.000 1.062 54 I CB 1.922 39.889 38.000 -0.054 0.000 1.223 54 I HN 0.483 nan 8.210 nan 0.000 0.435 55 R N 4.787 125.197 120.500 -0.150 0.000 2.502 55 R HA 0.695 5.034 4.340 -0.001 0.000 0.300 55 R C -1.069 174.943 176.300 -0.480 0.000 0.984 55 R CA -0.717 55.209 56.100 -0.290 0.000 0.882 55 R CB 3.008 33.204 30.300 -0.173 0.000 1.180 55 R HN 0.283 nan 8.270 nan 0.000 0.444 56 V N 3.956 123.462 119.914 -0.679 0.000 2.483 56 V HA 0.482 4.601 4.120 -0.001 0.000 0.295 56 V C -0.752 174.849 176.094 -0.822 0.000 1.035 56 V CA -0.643 61.224 62.300 -0.722 0.000 0.896 56 V CB 1.005 32.310 31.823 -0.864 0.000 0.986 56 V HN 0.588 nan 8.190 nan 0.000 0.447 57 Y N 0.983 121.126 120.300 -0.261 0.000 2.633 57 Y HA 0.370 4.920 4.550 -0.001 0.000 0.339 57 Y C 1.371 177.156 175.900 -0.192 0.000 1.045 57 Y CA -0.481 57.503 58.100 -0.193 0.000 1.098 57 Y CB 2.029 40.385 38.460 -0.172 0.000 1.296 57 Y HN 0.583 nan 8.280 nan 0.000 0.494 58 S N -1.034 114.683 115.700 0.027 0.000 2.501 58 S HA 0.178 4.647 4.470 -0.001 0.000 0.220 58 S C 0.257 174.805 174.600 -0.087 0.000 0.997 58 S CA 0.546 58.724 58.200 -0.037 0.000 0.919 58 S CB -0.307 62.883 63.200 -0.017 0.000 0.778 58 S HN 0.634 nan 8.310 nan 0.000 0.523 59 S N -1.079 114.559 115.700 -0.103 0.000 2.588 59 S HA 0.637 5.106 4.470 -0.001 0.000 0.269 59 S C -0.148 174.308 174.600 -0.241 0.000 1.157 59 S CA -0.808 57.282 58.200 -0.183 0.000 0.824 59 S CB -0.070 63.102 63.200 -0.048 0.000 1.126 59 S HN -0.036 nan 8.310 nan 0.000 0.464 60 F N 1.374 121.278 119.950 -0.078 0.000 2.186 60 F HA 0.173 4.699 4.527 -0.001 0.000 0.299 60 F C 2.559 178.310 175.800 -0.081 0.000 1.090 60 F CA 1.502 59.412 58.000 -0.151 0.000 1.307 60 F CB -0.302 38.620 39.000 -0.130 0.000 1.019 60 F HN 0.766 nan 8.300 nan 0.000 0.489 61 K N 0.775 121.258 120.400 0.137 0.000 2.009 61 K HA -0.223 4.097 4.320 -0.001 0.000 0.210 61 K C 1.916 178.499 176.600 -0.028 0.000 1.049 61 K CA 2.022 58.351 56.287 0.071 0.000 0.929 61 K CB -0.222 32.316 32.500 0.064 0.000 0.714 61 K HN 0.272 nan 8.250 nan 0.000 0.440 62 E N 0.263 120.418 120.200 -0.074 0.000 2.110 62 E HA -0.204 4.145 4.350 -0.001 0.000 0.193 62 E C 2.067 178.398 176.600 -0.448 0.000 0.988 62 E CA 1.130 57.440 56.400 -0.150 0.000 0.804 62 E CB -0.114 29.558 29.700 -0.047 0.000 0.745 62 E HN 0.373 nan 8.360 nan 0.000 0.458 63 M N 0.962 120.203 119.600 -0.599 0.000 2.086 63 M HA -0.172 4.308 4.480 -0.001 0.000 0.261 63 M C 2.091 178.096 176.300 -0.493 0.000 1.067 63 M CA 1.547 56.231 55.300 -1.027 0.000 1.116 63 M CB -0.342 31.964 32.600 -0.489 0.000 1.348 63 M HN 0.146 nan 8.290 nan 0.000 0.407 64 L N -0.037 121.075 121.223 -0.184 0.000 2.046 64 L HA -0.220 4.119 4.340 -0.001 0.000 0.208 64 L C 2.289 179.114 176.870 -0.076 0.000 1.077 64 L CA 1.385 56.195 54.840 -0.050 0.000 0.747 64 L CB -0.694 41.404 42.059 0.066 0.000 0.896 64 L HN 0.368 nan 8.230 nan 0.000 0.432 65 E N 0.016 120.156 120.200 -0.100 0.000 2.106 65 E HA -0.256 4.094 4.350 -0.001 0.000 0.192 65 E C 2.036 178.590 176.600 -0.076 0.000 0.984 65 E CA 1.041 57.400 56.400 -0.067 0.000 0.806 65 E CB 0.020 29.689 29.700 -0.053 0.000 0.750 65 E HN 0.201 nan 8.360 nan 0.000 0.458 66 K N 1.071 121.381 120.400 -0.150 0.000 2.076 66 K HA -0.083 4.236 4.320 -0.001 0.000 0.204 66 K C 1.838 178.411 176.600 -0.046 0.000 1.051 66 K CA 1.042 57.277 56.287 -0.086 0.000 0.949 66 K CB 0.254 32.701 32.500 -0.089 0.000 0.726 66 K HN -0.084 nan 8.250 nan 0.000 0.443 67 E N -0.121 120.024 120.200 -0.092 0.000 2.299 67 E HA 0.105 4.455 4.350 -0.001 0.000 0.193 67 E C 0.095 176.694 176.600 -0.001 0.000 0.998 67 E CA 0.869 57.258 56.400 -0.018 0.000 0.851 67 E CB 0.048 29.738 29.700 -0.017 0.000 0.795 67 E HN 0.410 nan 8.360 nan 0.000 0.492 68 G N 2.030 110.823 108.800 -0.012 0.000 3.439 68 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.684 68 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.684 68 G C 0.434 175.343 174.900 0.016 0.000 1.005 68 G CA 0.070 45.173 45.100 0.005 0.000 0.837 68 G HN 0.272 nan 8.290 nan 0.000 0.470 69 I N 0.848 121.430 120.570 0.020 0.000 2.315 69 I HA -0.183 3.987 4.170 -0.001 0.000 0.251 69 I C 2.417 178.554 176.117 0.034 0.000 1.125 69 I CA 2.408 63.728 61.300 0.034 0.000 1.392 69 I CB 0.113 38.133 38.000 0.033 0.000 1.065 69 I HN 0.754 nan 8.210 nan 0.000 0.424 70 E N 1.292 121.508 120.200 0.027 0.000 2.204 70 E HA -0.212 4.137 4.350 -0.001 0.000 0.195 70 E C 1.660 178.280 176.600 0.032 0.000 0.990 70 E CA 1.410 57.827 56.400 0.028 0.000 0.821 70 E CB -0.240 29.473 29.700 0.022 0.000 0.750 70 E HN 0.537 nan 8.360 nan 0.000 0.477 71 N N -0.730 117.990 118.700 0.032 0.000 2.422 71 N HA -0.026 4.713 4.740 -0.001 0.000 0.181 71 N C 1.224 176.758 175.510 0.039 0.000 1.080 71 N CA 0.809 53.880 53.050 0.035 0.000 0.893 71 N CB 0.716 39.223 38.487 0.034 0.000 0.973 71 N HN 0.121 nan 8.380 nan 0.000 0.456 72 V N 0.037 119.976 119.914 0.043 0.000 2.806 72 V HA 0.196 4.315 4.120 -0.001 0.000 0.239 72 V C 0.859 176.962 176.094 0.015 0.000 1.113 72 V CA 0.636 62.963 62.300 0.045 0.000 1.137 72 V CB 0.459 32.338 31.823 0.092 0.000 0.865 72 V HN 0.047 nan 8.190 nan 0.000 0.482 73 L N 1.929 123.173 121.223 0.035 0.000 2.495 73 L HA 0.427 4.766 4.340 -0.001 0.000 0.248 73 L C -2.768 174.142 176.870 0.067 0.000 1.229 73 L CA -1.543 53.329 54.840 0.053 0.000 0.942 73 L CB 1.153 43.215 42.059 0.006 0.000 1.242 73 L HN 0.120 nan 8.230 nan 0.000 0.484 74 P HA 0.041 nan 4.420 nan 0.000 0.261 74 P C 1.034 178.357 177.300 0.038 0.000 1.173 74 P CA 1.083 64.214 63.100 0.052 0.000 0.760 74 P CB 0.919 32.652 31.700 0.054 0.000 0.783 75 G N 1.488 110.302 108.800 0.022 0.000 2.284 75 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.230 75 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.230 75 G C 0.077 174.981 174.900 0.006 0.000 1.021 75 G CA -0.148 44.957 45.100 0.009 0.000 0.619 75 G HN 0.530 nan 8.290 nan 0.000 0.510 76 V N 2.467 122.388 119.914 0.012 0.000 2.479 76 V HA 0.224 4.344 4.120 -0.001 0.000 0.281 76 V C 1.591 177.690 176.094 0.007 0.000 1.031 76 V CA 1.113 63.416 62.300 0.005 0.000 1.038 76 V CB 1.255 33.081 31.823 0.005 0.000 0.981 76 V HN 0.462 nan 8.190 nan 0.000 0.478 77 K N 2.687 123.088 120.400 0.003 0.000 2.228 77 K HA 0.027 4.346 4.320 -0.001 0.000 0.202 77 K C 0.826 177.431 176.600 0.007 0.000 1.051 77 K CA 0.908 57.197 56.287 0.004 0.000 0.960 77 K CB 0.164 32.664 32.500 0.001 0.000 0.743 77 K HN 0.770 nan 8.250 nan 0.000 0.458 78 S N -0.731 114.974 115.700 0.008 0.000 2.599 78 S HA 0.323 4.792 4.470 -0.001 0.000 0.287 78 S C 0.840 175.452 174.600 0.021 0.000 1.105 78 S CA -0.927 57.281 58.200 0.013 0.000 0.899 78 S CB 1.295 64.501 63.200 0.010 0.000 1.100 78 S HN -0.147 nan 8.310 nan 0.000 0.482 79 I N 1.268 121.854 120.570 0.026 0.000 2.394 79 I HA -0.083 4.086 4.170 -0.001 0.000 0.251 79 I C 2.179 178.325 176.117 0.049 0.000 1.136 79 I CA 1.387 62.712 61.300 0.041 0.000 1.425 79 I CB -1.711 36.310 38.000 0.036 0.000 1.079 79 I HN 0.723 nan 8.210 nan 0.000 0.425 80 E N 1.165 121.386 120.200 0.035 0.000 2.051 80 E HA -0.199 4.150 4.350 -0.001 0.000 0.192 80 E C 2.096 178.712 176.600 0.027 0.000 0.991 80 E CA 1.167 57.587 56.400 0.034 0.000 0.799 80 E CB -0.298 29.416 29.700 0.022 0.000 0.748 80 E HN 0.512 nan 8.360 nan 0.000 0.449 81 E N 0.039 120.247 120.200 0.013 0.000 2.077 81 E HA -0.126 4.223 4.350 -0.001 0.000 0.193 81 E C 2.223 178.817 176.600 -0.010 0.000 0.989 81 E CA 0.965 57.362 56.400 -0.005 0.000 0.800 81 E CB -0.339 29.356 29.700 -0.009 0.000 0.746 81 E HN 0.380 nan 8.360 nan 0.000 0.452 82 G N 1.077 109.885 108.800 0.013 0.000 2.446 82 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.217 82 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.217 82 G C 1.756 176.690 174.900 0.056 0.000 1.168 82 G CA 0.944 46.055 45.100 0.018 0.000 0.771 82 G HN 0.142 nan 8.290 nan 0.000 0.551 83 V N 0.676 120.663 119.914 0.120 0.000 2.392 83 V HA -0.184 3.936 4.120 -0.001 0.000 0.249 83 V C 2.769 178.908 176.094 0.075 0.000 1.059 83 V CA 2.155 64.558 62.300 0.170 0.000 1.051 83 V CB -0.406 31.511 31.823 0.156 0.000 0.658 83 V HN 0.350 nan 8.190 nan 0.000 0.455 84 K N -0.309 120.099 120.400 0.012 0.000 2.057 84 K HA -0.137 4.183 4.320 -0.001 0.000 0.207 84 K C 2.096 178.628 176.600 -0.113 0.000 1.049 84 K CA 1.383 57.648 56.287 -0.037 0.000 0.931 84 K CB -0.355 32.120 32.500 -0.043 0.000 0.714 84 K HN 0.364 nan 8.250 nan 0.000 0.440 85 V N 0.565 120.385 119.914 -0.156 0.000 2.287 85 V HA -0.277 3.843 4.120 -0.001 0.000 0.248 85 V C 1.970 177.875 176.094 -0.316 0.000 1.053 85 V CA 1.796 63.939 62.300 -0.261 0.000 1.027 85 V CB -0.620 31.022 31.823 -0.301 0.000 0.646 85 V HN 0.240 nan 8.190 nan 0.000 0.447 86 Y N -0.020 120.180 120.300 -0.167 0.000 2.293 86 Y HA -0.124 4.425 4.550 -0.001 0.000 0.291 86 Y C 2.589 178.362 175.900 -0.210 0.000 1.137 86 Y CA 1.388 59.329 58.100 -0.266 0.000 1.202 86 Y CB -0.449 37.431 38.460 -0.968 0.000 0.990 86 Y HN 0.098 nan 8.280 nan 0.000 0.537 87 R N 0.582 121.070 120.500 -0.020 0.000 2.193 87 R HA -0.106 4.233 4.340 -0.001 0.000 0.229 87 R C 1.738 177.972 176.300 -0.110 0.000 1.110 87 R CA 1.038 57.141 56.100 0.005 0.000 0.988 87 R CB -0.292 30.018 30.300 0.018 0.000 0.871 87 R HN 0.246 nan 8.270 nan 0.000 0.458 88 Q N -1.210 118.411 119.800 -0.298 0.000 2.297 88 Q HA -0.050 4.289 4.340 -0.001 0.000 0.204 88 Q C 1.267 176.953 176.000 -0.524 0.000 0.962 88 Q CA 1.142 56.671 55.803 -0.456 0.000 0.879 88 Q CB -0.018 28.309 28.738 -0.684 0.000 0.947 88 Q HN 0.361 nan 8.270 nan 0.000 0.462 89 F N -1.548 118.211 119.950 -0.319 0.000 2.453 89 F HA 0.109 4.635 4.527 -0.001 0.000 0.284 89 F C 0.216 175.659 175.800 -0.595 0.000 1.065 89 F CA -0.123 57.515 58.000 -0.602 0.000 1.411 89 F CB 0.206 38.520 39.000 -1.144 0.000 1.131 89 F HN -0.138 nan 8.300 nan 0.000 0.582 90 Y N 1.389 121.856 120.300 0.278 0.000 2.361 90 Y HA 0.303 4.853 4.550 -0.000 0.000 0.337 90 Y C -0.006 176.025 175.900 0.220 0.000 0.965 90 Y CA -2.571 55.688 58.100 0.267 0.000 1.091 90 Y CB 0.395 39.089 38.460 0.390 0.000 1.182 90 Y HN 0.003 nan 8.280 nan 0.000 0.450 91 D N 1.632 122.226 120.400 0.323 0.000 2.358 91 D HA 0.062 4.701 4.640 -0.001 0.000 0.244 91 D C 0.122 176.564 176.300 0.237 0.000 1.163 91 D CA -0.300 53.833 54.000 0.221 0.000 0.945 91 D CB 1.539 42.433 40.800 0.157 0.000 1.152 91 D HN 0.734 nan 8.370 nan 0.000 0.451 92 E N -0.026 120.279 120.200 0.174 0.000 2.110 92 E HA -0.187 4.162 4.350 -0.001 0.000 0.193 92 E C 1.600 178.265 176.600 0.108 0.000 0.988 92 E CA 0.904 57.393 56.400 0.148 0.000 0.804 92 E CB 0.108 29.872 29.700 0.106 0.000 0.745 92 E HN 0.463 nan 8.360 nan 0.000 0.458 93 E N 0.848 121.103 120.200 0.092 0.000 2.077 93 E HA -0.157 4.192 4.350 -0.001 0.000 0.193 93 E C 2.067 178.694 176.600 0.045 0.000 0.989 93 E CA 0.964 57.395 56.400 0.052 0.000 0.800 93 E CB -0.113 29.614 29.700 0.045 0.000 0.746 93 E HN 0.241 nan 8.360 nan 0.000 0.452 94 R N 0.566 121.140 120.500 0.123 0.000 2.092 94 R HA -0.089 4.250 4.340 -0.001 0.000 0.231 94 R C 2.401 178.804 176.300 0.170 0.000 1.119 94 R CA 1.207 57.421 56.100 0.189 0.000 0.970 94 R CB -0.169 30.324 30.300 0.323 0.000 0.864 94 R HN 0.238 nan 8.270 nan 0.000 0.440 95 E N 0.992 121.283 120.200 0.152 0.000 2.058 95 E HA -0.236 4.113 4.350 -0.001 0.000 0.194 95 E C 1.412 178.003 176.600 -0.015 0.000 0.997 95 E CA 1.418 57.848 56.400 0.049 0.000 0.801 95 E CB 0.219 29.982 29.700 0.105 0.000 0.746 95 E HN 0.003 nan 8.360 nan 0.000 0.450 96 K N 0.870 121.268 120.400 -0.004 0.000 2.097 96 K HA -0.105 4.214 4.320 -0.001 0.000 0.205 96 K C 1.968 178.518 176.600 -0.082 0.000 1.050 96 K CA 1.174 57.440 56.287 -0.035 0.000 0.938 96 K CB -0.163 32.324 32.500 -0.021 0.000 0.718 96 K HN 0.047 nan 8.250 nan 0.000 0.442 97 K N -0.801 119.510 120.400 -0.148 0.000 2.062 97 K HA -0.102 4.217 4.320 -0.001 0.000 0.205 97 K C 1.163 177.531 176.600 -0.387 0.000 1.051 97 K CA 1.343 57.432 56.287 -0.330 0.000 0.941 97 K CB 0.053 32.223 32.500 -0.550 0.000 0.719 97 K HN 0.123 nan 8.250 nan 0.000 0.440 98 Y N -0.597 119.678 120.300 -0.042 0.000 2.535 98 Y HA 0.280 4.829 4.550 -0.002 0.000 0.266 98 Y C 1.083 176.985 175.900 0.003 0.000 1.088 98 Y CA 0.421 58.493 58.100 -0.047 0.000 1.285 98 Y CB 0.737 39.148 38.460 -0.081 0.000 1.166 98 Y HN 0.301 nan 8.280 nan 0.000 0.525 99 G N 0.241 109.088 108.800 0.078 0.000 2.685 99 G HA2 -0.049 3.910 3.960 -0.001 0.000 0.387 99 G HA3 -0.049 3.910 3.960 -0.001 0.000 0.387 99 G C -1.433 173.394 174.900 -0.123 0.000 1.324 99 G CA -0.644 44.446 45.100 -0.016 0.000 0.878 99 G HN 0.067 nan 8.290 nan 0.000 0.527 100 V N -0.519 119.254 119.914 -0.234 0.000 2.735 100 V HA 0.760 4.879 4.120 -0.001 0.000 0.310 100 V C 0.109 176.085 176.094 -0.196 0.000 1.061 100 V CA -0.383 61.696 62.300 -0.369 0.000 0.913 100 V CB 1.635 33.014 31.823 -0.739 0.000 1.005 100 V HN 1.561 nan 8.190 nan 0.000 0.428 101 V N 3.664 123.494 119.914 -0.140 0.000 2.555 101 V HA 0.898 5.018 4.120 -0.001 0.000 0.302 101 V C 0.086 176.179 176.094 -0.003 0.000 1.038 101 V CA -0.277 61.953 62.300 -0.116 0.000 0.887 101 V CB 1.784 33.553 31.823 -0.090 0.000 0.991 101 V HN 1.127 nan 8.190 nan 0.000 0.434 102 A N 7.759 130.610 122.820 0.052 0.000 2.253 102 A HA 0.735 5.054 4.320 -0.001 0.000 0.316 102 A C -0.445 177.174 177.584 0.057 0.000 1.327 102 A CA -0.484 51.614 52.037 0.102 0.000 0.917 102 A CB 0.129 19.257 19.000 0.213 0.000 1.162 102 A HN 0.811 nan 8.150 nan 0.000 0.535 103 I N 2.450 123.059 120.570 0.065 0.000 2.297 103 I HA 0.172 4.341 4.170 -0.001 0.000 0.291 103 I C 0.572 176.736 176.117 0.079 0.000 1.033 103 I CA -0.157 61.181 61.300 0.064 0.000 1.253 103 I CB 1.207 39.256 38.000 0.082 0.000 1.396 103 I HN 0.728 nan 8.210 nan 0.000 0.476 104 E N 8.143 128.382 120.200 0.064 0.000 2.257 104 E HA 0.330 4.679 4.350 -0.001 0.000 0.278 104 E C -0.768 175.877 176.600 0.076 0.000 1.049 104 E CA -0.324 56.115 56.400 0.065 0.000 0.876 104 E CB 0.752 30.482 29.700 0.050 0.000 1.035 104 E HN 0.587 nan 8.360 nan 0.000 0.419 105 I N 0.708 121.332 120.570 0.090 0.000 2.846 105 I HA 0.603 4.772 4.170 -0.001 0.000 0.307 105 I C -0.770 175.401 176.117 0.091 0.000 1.053 105 I CA -0.982 60.382 61.300 0.107 0.000 1.050 105 I CB 2.133 40.236 38.000 0.172 0.000 1.239 105 I HN 0.410 nan 8.210 nan 0.000 0.439 106 E N 4.609 124.862 120.200 0.088 0.000 2.260 106 E HA 0.510 4.859 4.350 -0.001 0.000 0.266 106 E C -2.737 173.911 176.600 0.080 0.000 0.887 106 E CA -2.188 54.256 56.400 0.072 0.000 0.777 106 E CB 2.466 32.199 29.700 0.054 0.000 1.205 106 E HN 0.411 nan 8.360 nan 0.000 0.414 107 P HA 0.081 nan 4.420 nan 0.000 0.268 107 P C -0.731 176.606 177.300 0.061 0.000 1.205 107 P CA 0.335 63.485 63.100 0.083 0.000 0.771 107 P CB 0.478 32.223 31.700 0.074 0.000 0.858 108 I N 2.577 123.183 120.570 0.059 0.000 2.354 108 I HA 0.212 4.381 4.170 -0.001 0.000 0.292 108 I C 1.004 177.143 176.117 0.038 0.000 0.989 108 I CA -0.630 60.694 61.300 0.040 0.000 1.188 108 I CB 1.201 39.219 38.000 0.031 0.000 1.342 108 I HN 0.321 nan 8.210 nan 0.000 0.457 109 E N 0.000 120.218 120.200 0.030 0.000 2.725 109 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 109 E CA 0.000 56.416 56.400 0.026 0.000 0.976 109 E CB 0.000 29.713 29.700 0.022 0.000 0.812 109 E HN 0.000 nan 8.360 nan 0.000 0.440