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 2za4_1_A DATA FIRST_RESID 3 DATA SEQUENCE VINTFDGVAD YLQTYHKLPD NYITKSEAQA LGWVASKGNL ADVAPGKSIG DATA SEQUENCE GDIFSNREGK LPGKSGRTWR EADINYTSGF RNSDRILYSS DWLIYATTDH DATA SEQUENCE YQTFTKIR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.050 176.094 -0.073 0.000 1.182 3 V CA 0.000 62.248 62.300 -0.086 0.000 1.235 3 V CB 0.000 31.763 31.823 -0.100 0.000 1.184 4 I N 5.430 125.947 120.570 -0.088 0.000 2.328 4 I HA 0.486 4.653 4.170 -0.004 0.000 0.287 4 I C 0.348 176.451 176.117 -0.024 0.000 1.012 4 I CA 0.037 61.312 61.300 -0.043 0.000 1.195 4 I CB 1.527 39.499 38.000 -0.047 0.000 1.350 4 I HN 0.964 nan 8.210 nan 0.000 0.464 5 N N 2.837 121.529 118.700 -0.014 0.000 2.217 5 N HA -0.004 4.734 4.740 -0.004 0.000 0.239 5 N C -0.084 175.404 175.510 -0.038 0.000 1.330 5 N CA -0.374 52.677 53.050 0.002 0.000 0.838 5 N CB 0.303 38.751 38.487 -0.066 0.000 1.287 5 N HN 0.469 nan 8.380 nan 0.000 0.498 6 T N -3.159 111.381 114.554 -0.024 0.000 2.927 6 T HA 0.464 4.812 4.350 -0.004 0.000 0.281 6 T C 0.931 175.617 174.700 -0.025 0.000 0.998 6 T CA -0.585 61.482 62.100 -0.056 0.000 1.019 6 T CB 0.658 69.540 68.868 0.024 0.000 1.061 6 T HN -0.146 nan 8.240 nan 0.000 0.518 7 F N 0.758 120.752 119.950 0.073 0.000 2.095 7 F HA -0.062 4.463 4.527 -0.005 0.000 0.298 7 F C 2.413 178.258 175.800 0.074 0.000 1.104 7 F CA 1.630 59.675 58.000 0.076 0.000 1.232 7 F CB -0.521 38.516 39.000 0.062 0.000 0.987 7 F HN 0.609 nan 8.300 nan 0.000 0.475 8 D N -0.531 120.023 120.400 0.256 0.000 2.149 8 D HA -0.074 4.564 4.640 -0.004 0.000 0.201 8 D C 2.503 178.885 176.300 0.137 0.000 0.972 8 D CA 1.366 55.465 54.000 0.166 0.000 0.835 8 D CB -0.765 40.109 40.800 0.123 0.000 0.966 8 D HN 0.354 nan 8.370 nan 0.000 0.476 9 G N 1.032 109.905 108.800 0.122 0.000 2.421 9 G HA2 -0.200 3.757 3.960 -0.004 0.000 0.216 9 G HA3 -0.200 3.757 3.960 -0.004 0.000 0.216 9 G C 1.869 176.859 174.900 0.150 0.000 1.171 9 G CA 0.635 45.806 45.100 0.118 0.000 0.775 9 G HN 0.208 nan 8.290 nan 0.000 0.543 10 V N 1.450 121.442 119.914 0.130 0.000 2.453 10 V HA -0.047 4.071 4.120 -0.004 0.000 0.247 10 V C 3.285 179.466 176.094 0.144 0.000 1.048 10 V CA 1.789 64.163 62.300 0.123 0.000 1.049 10 V CB -0.700 31.165 31.823 0.070 0.000 0.672 10 V HN 0.476 nan 8.190 nan 0.000 0.457 11 A N 0.309 123.224 122.820 0.158 0.000 1.877 11 A HA -0.315 4.002 4.320 -0.004 0.000 0.216 11 A C 2.050 179.709 177.584 0.126 0.000 1.186 11 A CA 2.301 54.432 52.037 0.156 0.000 0.620 11 A CB -0.741 18.360 19.000 0.167 0.000 0.822 11 A HN 0.585 nan 8.150 nan 0.000 0.443 12 D N -2.208 118.263 120.400 0.119 0.000 2.117 12 D HA -0.204 4.433 4.640 -0.004 0.000 0.197 12 D C 1.735 178.076 176.300 0.067 0.000 0.987 12 D CA 1.486 55.529 54.000 0.071 0.000 0.829 12 D CB -0.248 40.595 40.800 0.073 0.000 0.961 12 D HN 0.499 nan 8.370 nan 0.000 0.460 13 Y N 0.551 120.878 120.300 0.044 0.000 2.181 13 Y HA -0.103 4.445 4.550 -0.004 0.000 0.288 13 Y C 1.994 177.924 175.900 0.051 0.000 1.146 13 Y CA 1.385 59.552 58.100 0.112 0.000 1.164 13 Y CB -0.238 38.303 38.460 0.136 0.000 0.982 13 Y HN 0.027 nan 8.280 nan 0.000 0.515 14 L N -0.259 121.080 121.223 0.194 0.000 2.046 14 L HA -0.294 4.044 4.340 -0.004 0.000 0.208 14 L C 2.469 179.230 176.870 -0.182 0.000 1.077 14 L CA 1.742 56.603 54.840 0.036 0.000 0.747 14 L CB -0.611 41.479 42.059 0.051 0.000 0.896 14 L HN 0.286 nan 8.230 nan 0.000 0.432 15 Q N -0.995 118.737 119.800 -0.113 0.000 2.167 15 Q HA -0.157 4.181 4.340 -0.004 0.000 0.202 15 Q C 2.123 177.893 176.000 -0.383 0.000 0.970 15 Q CA 1.890 57.578 55.803 -0.191 0.000 0.855 15 Q CB -0.139 28.553 28.738 -0.077 0.000 0.911 15 Q HN 0.511 nan 8.270 nan 0.000 0.438 16 T N -0.482 113.803 114.554 -0.448 0.000 2.809 16 T HA -0.072 4.276 4.350 -0.004 0.000 0.260 16 T C 0.917 175.039 174.700 -0.963 0.000 1.039 16 T CA 1.050 62.706 62.100 -0.739 0.000 1.141 16 T CB -0.105 68.222 68.868 -0.902 0.000 0.869 16 T HN 0.288 nan 8.240 nan 0.000 0.437 17 Y N -0.341 119.647 120.300 -0.520 0.000 2.444 17 Y HA 0.336 4.883 4.550 -0.004 0.000 0.249 17 Y C 0.690 176.422 175.900 -0.280 0.000 1.134 17 Y CA -0.778 57.059 58.100 -0.438 0.000 1.261 17 Y CB -0.416 37.741 38.460 -0.506 0.000 1.143 17 Y HN 0.390 nan 8.280 nan 0.000 0.523 18 H N 0.706 119.524 119.070 -0.420 0.000 2.791 18 H HA -0.199 4.355 4.556 -0.004 0.000 0.302 18 H C -0.172 175.176 175.328 0.035 0.000 1.198 18 H CA 0.754 56.431 56.048 -0.618 0.000 1.145 18 H CB -1.220 28.264 29.762 -0.463 0.000 1.385 18 H HN 0.445 nan 8.280 nan 0.000 0.409 19 K N -0.849 119.683 120.400 0.219 0.000 2.642 19 K HA 0.503 4.820 4.320 -0.004 0.000 0.290 19 K C -1.152 175.605 176.600 0.261 0.000 1.006 19 K CA -1.058 55.397 56.287 0.280 0.000 0.869 19 K CB 1.517 34.170 32.500 0.255 0.000 1.499 19 K HN -0.005 nan 8.250 nan 0.000 0.403 20 L N 1.150 122.453 121.223 0.133 0.000 2.453 20 L HA 0.385 4.722 4.340 -0.004 0.000 0.261 20 L C -2.040 174.819 176.870 -0.018 0.000 1.179 20 L CA -2.010 52.823 54.840 -0.013 0.000 0.813 20 L CB 0.540 42.502 42.059 -0.161 0.000 1.110 20 L HN 0.524 nan 8.230 nan 0.000 0.466 21 P HA -0.016 nan 4.420 nan 0.000 0.271 21 P C -0.246 176.976 177.300 -0.130 0.000 1.233 21 P CA -0.189 62.517 63.100 -0.657 0.000 0.789 21 P CB 0.434 31.782 31.700 -0.586 0.000 0.951 22 D N 0.508 120.822 120.400 -0.143 0.000 2.351 22 D HA -0.117 4.520 4.640 -0.004 0.000 0.216 22 D C 1.037 177.298 176.300 -0.065 0.000 0.968 22 D CA 0.883 54.851 54.000 -0.053 0.000 0.899 22 D CB -0.443 40.325 40.800 -0.052 0.000 0.907 22 D HN 0.488 nan 8.370 nan 0.000 0.514 23 N N -0.032 118.587 118.700 -0.135 0.000 2.449 23 N HA -0.138 4.600 4.740 -0.004 0.000 0.191 23 N C -0.267 175.028 175.510 -0.359 0.000 1.161 23 N CA -0.003 52.904 53.050 -0.239 0.000 0.863 23 N CB -0.176 38.122 38.487 -0.314 0.000 0.980 23 N HN 0.146 nan 8.380 nan 0.000 0.458 24 Y N 1.250 121.504 120.300 -0.077 0.000 2.387 24 Y HA 0.553 5.100 4.550 -0.005 0.000 0.336 24 Y C 0.577 176.452 175.900 -0.042 0.000 1.067 24 Y CA -1.104 56.961 58.100 -0.058 0.000 1.114 24 Y CB 1.495 39.933 38.460 -0.036 0.000 1.208 24 Y HN -0.023 nan 8.280 nan 0.000 0.458 25 I N -0.967 119.662 120.570 0.100 0.000 2.802 25 I HA 0.665 4.832 4.170 -0.004 0.000 0.298 25 I C -0.232 175.910 176.117 0.043 0.000 1.176 25 I CA -1.118 60.209 61.300 0.046 0.000 1.025 25 I CB 2.248 40.235 38.000 -0.021 0.000 1.243 25 I HN 0.561 nan 8.210 nan 0.000 0.424 26 T N 0.452 115.040 114.554 0.056 0.000 2.766 26 T HA 0.327 4.674 4.350 -0.004 0.000 0.295 26 T C 0.740 175.467 174.700 0.047 0.000 1.024 26 T CA -0.442 61.696 62.100 0.063 0.000 1.018 26 T CB 1.285 70.201 68.868 0.079 0.000 1.002 26 T HN 0.799 nan 8.240 nan 0.000 0.532 27 K N 0.228 120.681 120.400 0.089 0.000 2.097 27 K HA -0.085 4.233 4.320 -0.004 0.000 0.205 27 K C 2.664 179.392 176.600 0.213 0.000 1.050 27 K CA 1.160 57.557 56.287 0.183 0.000 0.938 27 K CB -0.416 32.258 32.500 0.290 0.000 0.718 27 K HN 0.621 nan 8.250 nan 0.000 0.442 28 S N 1.303 117.089 115.700 0.143 0.000 2.359 28 S HA -0.195 4.272 4.470 -0.004 0.000 0.224 28 S C 1.755 176.422 174.600 0.111 0.000 1.035 28 S CA 1.472 59.743 58.200 0.118 0.000 1.018 28 S CB -0.050 63.201 63.200 0.085 0.000 0.876 28 S HN 0.271 nan 8.310 nan 0.000 0.448 29 E N 0.676 120.930 120.200 0.090 0.000 2.047 29 E HA -0.057 4.291 4.350 -0.004 0.000 0.191 29 E C 2.472 179.124 176.600 0.087 0.000 0.987 29 E CA 1.030 57.473 56.400 0.072 0.000 0.799 29 E CB -0.365 29.364 29.700 0.050 0.000 0.752 29 E HN 0.615 nan 8.360 nan 0.000 0.449 30 A N 1.309 124.183 122.820 0.090 0.000 1.883 30 A HA -0.301 4.017 4.320 -0.004 0.000 0.217 30 A C 2.079 179.838 177.584 0.292 0.000 1.186 30 A CA 1.737 53.844 52.037 0.117 0.000 0.624 30 A CB -0.590 18.370 19.000 -0.066 0.000 0.822 30 A HN 0.203 nan 8.150 nan 0.000 0.444 31 Q N -0.687 119.322 119.800 0.348 0.000 2.084 31 Q HA -0.088 4.250 4.340 -0.004 0.000 0.202 31 Q C 2.350 178.438 176.000 0.148 0.000 0.978 31 Q CA 1.419 57.379 55.803 0.262 0.000 0.844 31 Q CB -0.417 28.434 28.738 0.189 0.000 0.898 31 Q HN 0.685 nan 8.270 nan 0.000 0.426 32 A N 0.698 123.590 122.820 0.119 0.000 2.019 32 A HA -0.100 4.218 4.320 -0.004 0.000 0.219 32 A C 1.867 179.496 177.584 0.075 0.000 1.164 32 A CA 0.932 53.017 52.037 0.079 0.000 0.644 32 A CB -0.388 18.652 19.000 0.065 0.000 0.805 32 A HN 0.296 nan 8.150 nan 0.000 0.449 33 L N -1.671 119.608 121.223 0.093 0.000 2.591 33 L HA 0.207 4.545 4.340 -0.004 0.000 0.228 33 L C 1.606 178.531 176.870 0.090 0.000 1.133 33 L CA 0.599 55.486 54.840 0.078 0.000 0.880 33 L CB -0.005 42.095 42.059 0.068 0.000 1.033 33 L HN 0.575 nan 8.230 nan 0.000 0.450 34 G N -1.438 107.429 108.800 0.112 0.000 2.192 34 G HA2 -0.273 3.684 3.960 -0.004 0.000 0.193 34 G HA3 -0.273 3.684 3.960 -0.004 0.000 0.193 34 G C -0.206 174.781 174.900 0.145 0.000 0.999 34 G CA -0.468 44.690 45.100 0.098 0.000 0.659 34 G HN 0.249 nan 8.290 nan 0.000 0.503 35 W N 1.806 123.105 121.300 -0.002 0.000 2.308 35 W HA 0.521 5.180 4.660 -0.002 0.000 0.324 35 W C -0.264 176.256 176.519 0.002 0.000 1.387 35 W CA -0.395 56.946 57.345 -0.007 0.000 1.250 35 W CB 0.853 30.306 29.460 -0.011 0.000 1.257 35 W HN 0.296 nan 8.180 nan 0.000 0.554 36 V N 9.400 129.042 119.914 -0.454 0.000 2.380 36 V HA 0.301 4.419 4.120 -0.004 0.000 0.286 36 V C 1.101 176.772 176.094 -0.706 0.000 1.015 36 V CA -0.214 61.755 62.300 -0.551 0.000 0.834 36 V CB 0.316 32.009 31.823 -0.218 0.000 1.009 36 V HN 0.889 nan 8.190 nan 0.000 0.428 37 A N 4.249 126.415 122.820 -1.090 0.000 1.909 37 A HA -0.237 4.081 4.320 -0.004 0.000 0.221 37 A C 2.382 179.969 177.584 0.005 0.000 1.223 37 A CA 2.846 54.572 52.037 -0.518 0.000 0.658 37 A CB -0.686 18.076 19.000 -0.398 0.000 0.831 37 A HN 1.224 nan 8.150 nan 0.000 0.462 38 S N -0.685 115.012 115.700 -0.005 0.000 2.469 38 S HA -0.126 4.341 4.470 -0.004 0.000 0.238 38 S C 1.597 176.358 174.600 0.267 0.000 0.998 38 S CA 1.543 59.847 58.200 0.174 0.000 0.957 38 S CB -0.300 62.929 63.200 0.050 0.000 0.764 38 S HN 0.645 nan 8.310 nan 0.000 0.514 39 K N 0.525 120.967 120.400 0.070 0.000 2.361 39 K HA 0.210 4.528 4.320 -0.004 0.000 0.196 39 K C 1.231 177.707 176.600 -0.207 0.000 1.039 39 K CA 0.373 56.663 56.287 0.007 0.000 1.001 39 K CB -0.339 32.143 32.500 -0.030 0.000 0.795 39 K HN 0.522 nan 8.250 nan 0.000 0.495 40 G N 3.557 112.124 108.800 -0.389 0.000 2.305 40 G HA2 -0.256 3.701 3.960 -0.004 0.000 0.287 40 G HA3 -0.256 3.701 3.960 -0.004 0.000 0.287 40 G C 0.109 174.835 174.900 -0.291 0.000 1.036 40 G CA 0.727 45.319 45.100 -0.846 0.000 0.887 40 G HN 0.507 nan 8.290 nan 0.000 0.505 41 N N -0.394 118.301 118.700 -0.008 0.000 2.273 41 N HA 0.209 4.946 4.740 -0.004 0.000 0.231 41 N C 1.650 177.264 175.510 0.173 0.000 1.134 41 N CA 0.152 53.242 53.050 0.066 0.000 0.856 41 N CB 0.206 38.727 38.487 0.056 0.000 1.068 41 N HN 0.400 nan 8.380 nan 0.000 0.510 42 L N 1.151 122.506 121.223 0.220 0.000 2.012 42 L HA -0.007 4.330 4.340 -0.004 0.000 0.210 42 L C 2.205 179.088 176.870 0.021 0.000 1.073 42 L CA 1.983 56.830 54.840 0.012 0.000 0.748 42 L CB -0.912 40.935 42.059 -0.352 0.000 0.891 42 L HN 0.289 nan 8.230 nan 0.000 0.431 43 A N -1.299 121.563 122.820 0.070 0.000 2.067 43 A HA -0.161 4.157 4.320 -0.004 0.000 0.219 43 A C 1.885 179.475 177.584 0.009 0.000 1.158 43 A CA 1.618 53.674 52.037 0.033 0.000 0.661 43 A CB -0.632 18.370 19.000 0.004 0.000 0.801 43 A HN 0.575 nan 8.150 nan 0.000 0.452 44 D N -0.339 120.074 120.400 0.022 0.000 2.137 44 D HA -0.075 4.563 4.640 -0.004 0.000 0.202 44 D C 2.136 178.449 176.300 0.022 0.000 0.970 44 D CA 1.849 55.859 54.000 0.016 0.000 0.837 44 D CB -0.233 40.578 40.800 0.019 0.000 0.981 44 D HN 0.475 nan 8.370 nan 0.000 0.475 45 V N -1.814 118.124 119.914 0.041 0.000 3.174 45 V HA 0.456 4.574 4.120 -0.004 0.000 0.254 45 V C 0.934 177.040 176.094 0.020 0.000 1.120 45 V CA 0.659 62.985 62.300 0.043 0.000 1.114 45 V CB -0.084 31.789 31.823 0.083 0.000 0.756 45 V HN 0.077 nan 8.190 nan 0.000 0.467 46 A N 0.902 123.723 122.820 0.000 0.000 3.266 46 A HA 0.735 5.052 4.320 -0.004 0.000 0.310 46 A C -2.899 174.665 177.584 -0.033 0.000 1.066 46 A CA -1.268 50.753 52.037 -0.026 0.000 0.839 46 A CB 0.123 19.089 19.000 -0.057 0.000 1.192 46 A HN 0.355 nan 8.150 nan 0.000 0.496 47 P HA 0.239 nan 4.420 nan 0.000 0.262 47 P C 1.259 178.529 177.300 -0.050 0.000 1.182 47 P CA 2.262 65.342 63.100 -0.033 0.000 0.761 47 P CB 0.725 32.407 31.700 -0.030 0.000 0.795 48 G N 1.424 110.190 108.800 -0.058 0.000 2.184 48 G HA2 -0.232 3.726 3.960 -0.004 0.000 0.264 48 G HA3 -0.232 3.726 3.960 -0.004 0.000 0.264 48 G C 0.175 175.011 174.900 -0.107 0.000 0.975 48 G CA 0.020 45.071 45.100 -0.082 0.000 0.642 48 G HN 0.483 nan 8.290 nan 0.000 0.536 49 K N 0.423 120.769 120.400 -0.091 0.000 2.095 49 K HA 0.759 5.077 4.320 -0.004 0.000 0.252 49 K C -0.122 176.390 176.600 -0.147 0.000 0.977 49 K CA -0.356 55.840 56.287 -0.151 0.000 0.900 49 K CB 1.732 34.150 32.500 -0.137 0.000 1.060 49 K HN 0.129 nan 8.250 nan 0.000 0.449 50 S N 0.797 116.314 115.700 -0.304 0.000 2.568 50 S HA 0.494 4.961 4.470 -0.004 0.000 0.293 50 S C -0.148 174.311 174.600 -0.236 0.000 1.089 50 S CA -0.767 57.242 58.200 -0.318 0.000 0.945 50 S CB 1.217 64.175 63.200 -0.403 0.000 1.077 50 S HN 0.353 nan 8.310 nan 0.000 0.485 51 I N 2.177 122.591 120.570 -0.259 0.000 2.588 51 I HA 0.543 4.711 4.170 -0.004 0.000 0.283 51 I C 0.907 177.126 176.117 0.170 0.000 1.119 51 I CA 0.961 62.178 61.300 -0.138 0.000 1.419 51 I CB 0.443 38.283 38.000 -0.268 0.000 1.394 51 I HN 0.752 nan 8.210 nan 0.000 0.562 52 G N 2.487 111.406 108.800 0.198 0.000 2.442 52 G HA2 0.512 4.469 3.960 -0.004 0.000 0.296 52 G HA3 0.512 4.469 3.960 -0.004 0.000 0.296 52 G C -0.068 174.916 174.900 0.139 0.000 1.564 52 G CA -0.068 45.141 45.100 0.182 0.000 0.828 52 G HN 0.999 nan 8.290 nan 0.000 0.571 53 G N 0.038 108.927 108.800 0.149 0.000 2.231 53 G HA2 -0.179 3.779 3.960 -0.004 0.000 0.206 53 G HA3 -0.179 3.779 3.960 -0.004 0.000 0.206 53 G C -0.034 174.936 174.900 0.117 0.000 0.996 53 G CA 0.377 45.584 45.100 0.177 0.000 0.645 53 G HN 0.839 nan 8.290 nan 0.000 0.498 54 D N 1.236 121.699 120.400 0.105 0.000 2.362 54 D HA 0.361 4.999 4.640 -0.004 0.000 0.242 54 D C 1.143 177.482 176.300 0.065 0.000 1.132 54 D CA -0.164 53.886 54.000 0.084 0.000 0.907 54 D CB 0.859 41.719 40.800 0.101 0.000 1.195 54 D HN 0.079 nan 8.370 nan 0.000 0.429 55 I N 1.468 122.065 120.570 0.045 0.000 2.618 55 I HA -0.025 4.142 4.170 -0.004 0.000 0.284 55 I C 0.249 176.416 176.117 0.084 0.000 1.146 55 I CA 0.091 61.412 61.300 0.034 0.000 1.425 55 I CB -0.522 37.478 38.000 -0.001 0.000 1.383 55 I HN 0.208 nan 8.210 nan 0.000 0.562 56 F N 5.527 125.444 119.950 -0.055 0.000 2.411 56 F HA 0.288 4.812 4.527 -0.005 0.000 0.352 56 F C 1.056 176.808 175.800 -0.080 0.000 1.123 56 F CA -0.210 57.739 58.000 -0.086 0.000 1.044 56 F CB 1.385 40.339 39.000 -0.076 0.000 1.135 56 F HN 0.428 nan 8.300 nan 0.000 0.461 57 S N 3.919 119.203 115.700 -0.693 0.000 2.593 57 S HA -0.045 4.423 4.470 -0.004 0.000 0.217 57 S C 0.506 174.720 174.600 -0.644 0.000 0.966 57 S CA 0.273 58.166 58.200 -0.511 0.000 0.914 57 S CB -0.774 62.215 63.200 -0.352 0.000 0.776 57 S HN 0.779 nan 8.310 nan 0.000 0.523 58 N N 1.904 119.861 118.700 -1.237 0.000 2.705 58 N HA -0.212 4.526 4.740 -0.004 0.000 0.255 58 N C 0.591 175.820 175.510 -0.468 0.000 1.008 58 N CA 0.314 52.885 53.050 -0.799 0.000 0.742 58 N CB -0.990 37.189 38.487 -0.512 0.000 0.906 58 N HN 0.450 nan 8.380 nan 0.000 0.541 59 R N -0.061 120.153 120.500 -0.475 0.000 2.152 59 R HA -0.076 4.262 4.340 -0.004 0.000 0.232 59 R C 0.919 177.120 176.300 -0.165 0.000 1.117 59 R CA 1.323 57.259 56.100 -0.273 0.000 0.981 59 R CB 0.001 30.146 30.300 -0.257 0.000 0.870 59 R HN 0.393 nan 8.270 nan 0.000 0.451 60 E N -0.486 119.637 120.200 -0.128 0.000 2.479 60 E HA 0.061 4.408 4.350 -0.004 0.000 0.193 60 E C 0.957 177.518 176.600 -0.065 0.000 1.049 60 E CA 0.559 56.928 56.400 -0.052 0.000 0.870 60 E CB 0.721 30.439 29.700 0.029 0.000 0.944 60 E HN 0.485 nan 8.360 nan 0.000 0.492 61 G N 2.361 111.086 108.800 -0.126 0.000 2.179 61 G HA2 -0.383 3.574 3.960 -0.004 0.000 0.257 61 G HA3 -0.383 3.574 3.960 -0.004 0.000 0.257 61 G C 0.974 175.793 174.900 -0.135 0.000 1.010 61 G CA 1.057 46.080 45.100 -0.129 0.000 0.736 61 G HN 0.317 nan 8.290 nan 0.000 0.513 62 K N -0.930 119.376 120.400 -0.156 0.000 2.155 62 K HA 0.212 4.530 4.320 -0.004 0.000 0.203 62 K C 1.410 177.809 176.600 -0.335 0.000 1.052 62 K CA 0.461 56.665 56.287 -0.139 0.000 0.948 62 K CB 0.083 32.627 32.500 0.074 0.000 0.728 62 K HN 0.466 nan 8.250 nan 0.000 0.448 63 L N 3.046 123.902 121.223 -0.610 0.000 2.395 63 L HA 0.206 4.544 4.340 -0.004 0.000 0.269 63 L C -2.059 174.604 176.870 -0.346 0.000 1.133 63 L CA -2.321 52.037 54.840 -0.804 0.000 0.812 63 L CB 0.330 41.513 42.059 -1.459 0.000 1.125 63 L HN -0.031 nan 8.230 nan 0.000 0.452 64 P HA 0.062 nan 4.420 nan 0.000 0.267 64 P C -0.301 177.094 177.300 0.158 0.000 1.209 64 P CA -0.083 63.043 63.100 0.042 0.000 0.763 64 P CB 0.807 32.579 31.700 0.120 0.000 0.816 65 G N 2.492 111.345 108.800 0.087 0.000 2.437 65 G HA2 0.596 4.554 3.960 -0.004 0.000 0.319 65 G HA3 0.596 4.554 3.960 -0.004 0.000 0.319 65 G C -1.020 173.908 174.900 0.045 0.000 1.158 65 G CA -0.519 44.637 45.100 0.093 0.000 0.899 65 G HN 0.600 nan 8.290 nan 0.000 0.502 66 K N -0.077 120.331 120.400 0.014 0.000 2.562 66 K HA 0.393 4.711 4.320 -0.004 0.000 0.267 66 K C -0.445 176.133 176.600 -0.037 0.000 0.938 66 K CA -0.620 55.658 56.287 -0.016 0.000 0.840 66 K CB 1.931 34.412 32.500 -0.032 0.000 1.390 66 K HN 0.585 nan 8.250 nan 0.000 0.428 67 S N 1.585 117.265 115.700 -0.033 0.000 2.629 67 S HA 0.250 4.717 4.470 -0.004 0.000 0.302 67 S C 1.112 175.678 174.600 -0.057 0.000 1.244 67 S CA 2.032 60.209 58.200 -0.038 0.000 1.098 67 S CB -0.618 62.564 63.200 -0.030 0.000 0.858 67 S HN 0.982 nan 8.310 nan 0.000 0.502 68 G N 4.367 113.129 108.800 -0.064 0.000 2.253 68 G HA2 -0.292 3.666 3.960 -0.004 0.000 0.251 68 G HA3 -0.292 3.666 3.960 -0.004 0.000 0.251 68 G C 0.233 175.055 174.900 -0.131 0.000 0.998 68 G CA 0.321 45.370 45.100 -0.084 0.000 0.621 68 G HN 0.895 nan 8.290 nan 0.000 0.524 69 R N 1.865 122.273 120.500 -0.153 0.000 2.442 69 R HA 0.487 4.824 4.340 -0.004 0.000 0.291 69 R C 0.509 176.644 176.300 -0.275 0.000 1.069 69 R CA 0.909 56.849 56.100 -0.266 0.000 1.022 69 R CB 0.215 30.343 30.300 -0.288 0.000 0.976 69 R HN 0.414 nan 8.270 nan 0.000 0.443 70 T N 0.636 114.958 114.554 -0.387 0.000 2.916 70 T HA 0.600 4.948 4.350 -0.004 0.000 0.292 70 T C -0.931 173.491 174.700 -0.463 0.000 1.064 70 T CA -0.863 61.072 62.100 -0.275 0.000 1.011 70 T CB 1.153 69.914 68.868 -0.179 0.000 1.152 70 T HN 0.617 nan 8.240 nan 0.000 0.510 71 W N -0.264 120.935 121.300 -0.168 0.000 2.962 71 W HA 0.771 5.429 4.660 -0.002 0.000 0.341 71 W C 0.151 176.533 176.519 -0.228 0.000 1.155 71 W CA -1.005 56.226 57.345 -0.190 0.000 1.165 71 W CB 2.043 31.491 29.460 -0.021 0.000 1.435 71 W HN 0.616 nan 8.180 nan 0.000 0.546 72 R N 0.893 121.274 120.500 -0.198 0.000 2.836 72 R HA 0.543 4.881 4.340 -0.004 0.000 0.269 72 R C -0.889 175.208 176.300 -0.339 0.000 1.010 72 R CA -1.148 54.733 56.100 -0.365 0.000 0.930 72 R CB 2.808 32.679 30.300 -0.715 0.000 1.218 72 R HN 0.651 nan 8.270 nan 0.000 0.473 73 E N 0.334 120.499 120.200 -0.059 0.000 2.392 73 E HA 0.834 5.182 4.350 -0.004 0.000 0.269 73 E C -1.623 175.097 176.600 0.200 0.000 0.924 73 E CA -1.242 55.217 56.400 0.098 0.000 0.784 73 E CB 2.285 32.063 29.700 0.129 0.000 1.292 73 E HN 0.567 nan 8.360 nan 0.000 0.447 74 A N 1.510 124.450 122.820 0.199 0.000 2.574 74 A HA 0.469 4.787 4.320 -0.004 0.000 0.297 74 A C -1.662 176.005 177.584 0.139 0.000 1.062 74 A CA -0.948 51.151 52.037 0.105 0.000 0.686 74 A CB 1.474 20.365 19.000 -0.181 0.000 1.285 74 A HN 0.624 nan 8.150 nan 0.000 0.403 75 D N 1.076 121.600 120.400 0.207 0.000 2.382 75 D HA 0.488 5.126 4.640 -0.004 0.000 0.245 75 D C -0.037 176.358 176.300 0.159 0.000 1.120 75 D CA 0.561 54.655 54.000 0.156 0.000 0.890 75 D CB 0.630 41.477 40.800 0.078 0.000 1.201 75 D HN 0.301 nan 8.370 nan 0.000 0.433 76 I N 2.408 122.971 120.570 -0.011 0.000 2.646 76 I HA 0.211 4.379 4.170 -0.004 0.000 0.299 76 I C 0.433 176.465 176.117 -0.143 0.000 1.036 76 I CA -0.599 60.586 61.300 -0.192 0.000 1.074 76 I CB 1.614 39.164 38.000 -0.751 0.000 1.258 76 I HN 0.384 nan 8.210 nan 0.000 0.430 77 N N 2.379 121.000 118.700 -0.132 0.000 2.800 77 N HA -0.291 4.446 4.740 -0.004 0.000 0.250 77 N C -0.449 175.054 175.510 -0.011 0.000 1.078 77 N CA 0.800 53.803 53.050 -0.077 0.000 0.804 77 N CB -1.664 36.773 38.487 -0.083 0.000 1.135 77 N HN 0.646 nan 8.380 nan 0.000 0.565 78 Y N 1.338 121.583 120.300 -0.093 0.000 2.304 78 Y HA 0.401 4.949 4.550 -0.005 0.000 0.328 78 Y C 1.843 177.682 175.900 -0.102 0.000 1.123 78 Y CA 1.027 59.077 58.100 -0.082 0.000 1.218 78 Y CB 0.838 39.247 38.460 -0.086 0.000 1.207 78 Y HN 0.181 nan 8.280 nan 0.000 0.495 79 T N -0.381 113.621 114.554 -0.921 0.000 3.272 79 T HA 0.370 4.718 4.350 -0.004 0.000 0.247 79 T C 0.099 174.250 174.700 -0.916 0.000 0.990 79 T CA 0.477 62.181 62.100 -0.660 0.000 1.213 79 T CB -0.362 68.291 68.868 -0.359 0.000 1.124 79 T HN 0.673 nan 8.240 nan 0.000 0.401 80 S N -0.644 114.486 115.700 -0.950 0.000 2.615 80 S HA 0.695 5.163 4.470 -0.004 0.000 0.269 80 S C 0.298 174.724 174.600 -0.290 0.000 1.161 80 S CA -0.096 57.776 58.200 -0.546 0.000 0.817 80 S CB 1.172 64.228 63.200 -0.240 0.000 1.131 80 S HN 1.851 nan 8.310 nan 0.000 0.467 81 G N 0.420 109.194 108.800 -0.044 0.000 2.568 81 G HA2 -0.022 3.936 3.960 -0.004 0.000 0.222 81 G HA3 -0.022 3.936 3.960 -0.004 0.000 0.222 81 G C -0.663 174.292 174.900 0.091 0.000 1.321 81 G CA -0.319 44.761 45.100 -0.033 0.000 0.893 81 G HN 1.095 nan 8.290 nan 0.000 0.569 82 F N 1.789 121.871 119.950 0.220 0.000 2.450 82 F HA 0.527 5.055 4.527 0.002 0.000 0.339 82 F C 1.845 177.825 175.800 0.299 0.000 1.146 82 F CA 0.164 58.305 58.000 0.234 0.000 1.267 82 F CB 0.494 39.577 39.000 0.138 0.000 1.178 82 F HN 0.500 nan 8.300 nan 0.000 0.585 83 R N 1.130 121.878 120.500 0.413 0.000 2.726 83 R HA 0.185 4.523 4.340 -0.004 0.000 0.272 83 R C -0.074 176.363 176.300 0.229 0.000 1.097 83 R CA -0.529 55.727 56.100 0.260 0.000 1.198 83 R CB 0.293 30.660 30.300 0.112 0.000 1.114 83 R HN 0.744 nan 8.270 nan 0.000 0.550 84 N N -1.651 117.154 118.700 0.175 0.000 2.938 84 N HA 0.099 4.837 4.740 -0.004 0.000 0.335 84 N C -0.187 175.350 175.510 0.046 0.000 1.358 84 N CA -0.743 52.368 53.050 0.101 0.000 0.812 84 N CB 0.416 38.964 38.487 0.102 0.000 1.233 84 N HN 0.433 nan 8.380 nan 0.000 0.593 85 S N -2.766 112.946 115.700 0.020 0.000 2.575 85 S HA 0.246 4.713 4.470 -0.004 0.000 0.237 85 S C -0.841 173.762 174.600 0.006 0.000 0.975 85 S CA -0.640 57.561 58.200 0.002 0.000 0.960 85 S CB -0.652 62.534 63.200 -0.023 0.000 0.822 85 S HN 0.448 nan 8.310 nan 0.000 0.472 86 D N 2.727 123.152 120.400 0.043 0.000 2.232 86 D HA 0.476 5.114 4.640 -0.004 0.000 0.242 86 D C 0.024 176.360 176.300 0.060 0.000 1.093 86 D CA -0.160 53.900 54.000 0.101 0.000 0.845 86 D CB 0.952 41.786 40.800 0.057 0.000 1.124 86 D HN 0.177 nan 8.370 nan 0.000 0.467 87 R N 1.626 122.212 120.500 0.143 0.000 2.651 87 R HA 0.511 4.849 4.340 -0.004 0.000 0.278 87 R C -0.621 175.880 176.300 0.335 0.000 1.010 87 R CA -0.806 55.375 56.100 0.135 0.000 0.896 87 R CB 2.364 32.665 30.300 0.001 0.000 1.211 87 R HN 0.457 nan 8.270 nan 0.000 0.456 88 I N 2.743 123.496 120.570 0.305 0.000 2.437 88 I HA 0.366 4.533 4.170 -0.004 0.000 0.298 88 I C -1.004 175.314 176.117 0.336 0.000 0.984 88 I CA -0.918 60.622 61.300 0.401 0.000 1.214 88 I CB 0.952 39.168 38.000 0.359 0.000 1.365 88 I HN 0.254 nan 8.210 nan 0.000 0.469 89 L N 8.362 129.796 121.223 0.351 0.000 2.356 89 L HA 0.440 4.778 4.340 -0.004 0.000 0.277 89 L C -1.060 176.161 176.870 0.585 0.000 0.996 89 L CA -0.669 54.337 54.840 0.277 0.000 0.822 89 L CB 1.002 43.019 42.059 -0.070 0.000 1.256 89 L HN 0.557 nan 8.230 nan 0.000 0.413 90 Y N 0.197 120.744 120.300 0.412 0.000 2.442 90 Y HA 0.748 5.296 4.550 -0.004 0.000 0.344 90 Y C 0.173 176.071 175.900 -0.002 0.000 0.976 90 Y CA -1.408 56.871 58.100 0.299 0.000 1.040 90 Y CB 1.308 39.903 38.460 0.226 0.000 1.228 90 Y HN 0.580 nan 8.280 nan 0.000 0.451 91 S N 0.621 116.057 115.700 -0.440 0.000 2.693 91 S HA 0.314 4.782 4.470 -0.004 0.000 0.276 91 S C 0.923 174.932 174.600 -0.984 0.000 1.192 91 S CA -0.121 57.424 58.200 -1.091 0.000 0.994 91 S CB 1.185 63.358 63.200 -1.711 0.000 1.012 91 S HN 1.007 nan 8.310 nan 0.000 0.550 92 S N 0.094 115.264 115.700 -0.884 0.000 2.442 92 S HA -0.126 4.342 4.470 -0.004 0.000 0.236 92 S C 0.790 174.864 174.600 -0.877 0.000 1.007 92 S CA 0.990 58.708 58.200 -0.803 0.000 0.965 92 S CB -0.764 62.144 63.200 -0.487 0.000 0.773 92 S HN 0.902 nan 8.310 nan 0.000 0.504 93 D N -0.921 119.057 120.400 -0.703 0.000 2.463 93 D HA 0.059 4.697 4.640 -0.004 0.000 0.224 93 D C -0.529 175.622 176.300 -0.249 0.000 1.174 93 D CA -0.790 52.966 54.000 -0.407 0.000 0.829 93 D CB -1.317 39.352 40.800 -0.217 0.000 0.993 93 D HN 0.577 nan 8.370 nan 0.000 0.497 94 W N 0.386 121.594 121.300 -0.154 0.000 4.949 94 W HA -0.226 4.432 4.660 -0.004 0.000 0.380 94 W C -0.419 176.110 176.519 0.016 0.000 1.446 94 W CA -0.321 56.988 57.345 -0.059 0.000 0.869 94 W CB -2.289 27.133 29.460 -0.065 0.000 2.591 94 W HN 0.089 nan 8.180 nan 0.000 1.398 95 L N 0.822 122.087 121.223 0.069 0.000 2.375 95 L HA 0.582 4.919 4.340 -0.004 0.000 0.271 95 L C 0.621 177.731 176.870 0.400 0.000 1.107 95 L CA -0.846 54.132 54.840 0.230 0.000 0.806 95 L CB 0.504 42.735 42.059 0.286 0.000 1.146 95 L HN -0.129 nan 8.230 nan 0.000 0.447 96 I N 2.248 123.057 120.570 0.398 0.000 2.499 96 I HA 0.392 4.560 4.170 -0.004 0.000 0.288 96 I C -0.866 175.429 176.117 0.297 0.000 1.048 96 I CA -0.159 61.400 61.300 0.432 0.000 1.062 96 I CB 1.615 39.801 38.000 0.310 0.000 1.238 96 I HN 0.237 nan 8.210 nan 0.000 0.426 97 Y N 3.421 123.884 120.300 0.272 0.000 2.633 97 Y HA 0.898 5.446 4.550 -0.004 0.000 0.339 97 Y C 0.052 176.038 175.900 0.143 0.000 1.045 97 Y CA -1.116 57.079 58.100 0.159 0.000 1.098 97 Y CB 2.190 40.697 38.460 0.080 0.000 1.296 97 Y HN 0.583 nan 8.280 nan 0.000 0.494 98 A N 0.595 123.531 122.820 0.193 0.000 2.435 98 A HA 0.730 5.048 4.320 -0.004 0.000 0.304 98 A C -1.065 176.497 177.584 -0.036 0.000 1.064 98 A CA -0.668 51.355 52.037 -0.024 0.000 0.727 98 A CB 1.759 20.334 19.000 -0.709 0.000 1.284 98 A HN 0.575 nan 8.150 nan 0.000 0.415 99 T N -0.107 114.424 114.554 -0.038 0.000 2.886 99 T HA 0.572 4.919 4.350 -0.004 0.000 0.292 99 T C 0.452 175.110 174.700 -0.072 0.000 1.012 99 T CA 0.394 62.363 62.100 -0.217 0.000 0.982 99 T CB 1.168 69.725 68.868 -0.518 0.000 1.018 99 T HN 1.280 nan 8.240 nan 0.000 0.451 100 T N -0.189 114.306 114.554 -0.099 0.000 3.091 100 T HA 0.245 4.593 4.350 -0.004 0.000 0.277 100 T C 0.130 174.805 174.700 -0.041 0.000 0.996 100 T CA -0.054 62.053 62.100 0.011 0.000 0.897 100 T CB -0.072 68.819 68.868 0.039 0.000 1.109 100 T HN 0.624 nan 8.240 nan 0.000 0.534 101 D N 0.135 120.466 120.400 -0.114 0.000 2.804 101 D HA 0.113 4.751 4.640 -0.004 0.000 0.308 101 D C 0.167 176.438 176.300 -0.048 0.000 1.371 101 D CA -0.714 53.241 54.000 -0.074 0.000 0.823 101 D CB -1.286 39.468 40.800 -0.077 0.000 1.126 101 D HN 0.517 nan 8.370 nan 0.000 0.467 102 H N 0.981 119.883 119.070 -0.280 0.000 2.672 102 H HA -0.286 4.268 4.556 -0.004 0.000 0.325 102 H C -0.562 174.608 175.328 -0.263 0.000 1.158 102 H CA 0.806 56.624 56.048 -0.382 0.000 1.134 102 H CB -1.294 28.408 29.762 -0.099 0.000 1.553 102 H HN 0.476 nan 8.280 nan 0.000 0.419 103 Y N -2.485 117.677 120.300 -0.229 0.000 4.668 103 Y HA -0.403 4.143 4.550 -0.006 0.000 0.234 103 Y C 1.664 177.365 175.900 -0.332 0.000 1.056 103 Y CA 1.317 59.222 58.100 -0.323 0.000 2.025 103 Y CB -1.987 36.501 38.460 0.046 0.000 1.613 103 Y HN 0.527 nan 8.280 nan 0.000 0.653 104 Q N 0.370 120.040 119.800 -0.215 0.000 2.033 104 Q HA 0.004 4.342 4.340 -0.004 0.000 0.196 104 Q C 1.149 177.037 176.000 -0.186 0.000 0.970 104 Q CA 1.629 57.368 55.803 -0.108 0.000 0.828 104 Q CB 0.224 28.928 28.738 -0.057 0.000 0.895 104 Q HN 0.600 nan 8.270 nan 0.000 0.440 105 T N -1.978 112.355 114.554 -0.369 0.000 2.916 105 T HA 0.656 5.004 4.350 -0.004 0.000 0.292 105 T C -0.815 173.550 174.700 -0.558 0.000 1.055 105 T CA -0.808 61.131 62.100 -0.267 0.000 1.009 105 T CB 1.367 70.172 68.868 -0.103 0.000 1.118 105 T HN -0.020 nan 8.240 nan 0.000 0.497 106 F N -0.211 119.746 119.950 0.011 0.000 2.588 106 F HA 0.702 5.227 4.527 -0.003 0.000 0.314 106 F C 0.221 176.086 175.800 0.109 0.000 1.069 106 F CA -0.789 57.235 58.000 0.041 0.000 0.931 106 F CB 2.965 41.966 39.000 0.002 0.000 1.260 106 F HN 0.637 nan 8.300 nan 0.000 0.465 107 T N 1.256 115.988 114.554 0.297 0.000 2.921 107 T HA 0.242 4.590 4.350 -0.004 0.000 0.297 107 T C -0.887 173.782 174.700 -0.051 0.000 1.013 107 T CA -0.974 61.198 62.100 0.121 0.000 0.990 107 T CB 1.700 70.549 68.868 -0.032 0.000 1.023 107 T HN 0.497 nan 8.240 nan 0.000 0.447 108 K N 3.247 123.439 120.400 -0.345 0.000 2.368 108 K HA 0.284 4.602 4.320 -0.004 0.000 0.282 108 K C 0.764 177.147 176.600 -0.362 0.000 1.035 108 K CA -0.142 55.626 56.287 -0.865 0.000 0.973 108 K CB 0.187 32.225 32.500 -0.770 0.000 0.957 108 K HN 0.731 nan 8.250 nan 0.000 0.474 109 I N 0.386 120.793 120.570 -0.272 0.000 4.240 109 I HA 0.319 4.487 4.170 -0.004 0.000 0.331 109 I C 0.039 176.126 176.117 -0.050 0.000 1.381 109 I CA -0.678 60.552 61.300 -0.116 0.000 1.136 109 I CB 0.399 38.358 38.000 -0.068 0.000 1.137 109 I HN 0.315 nan 8.210 nan 0.000 0.411 110 R N 0.000 120.465 120.500 -0.058 0.000 2.786 110 R HA 0.000 4.338 4.340 -0.004 0.000 0.208 110 R CA 0.000 56.106 56.100 0.011 0.000 0.921 110 R CB 0.000 30.348 30.300 0.080 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535