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 1ckc_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RAANYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAcHLS cSALLQDNIA DAVAcAKRVV DATA SEQUENCE RDPQGIRAWV AWRNRcQNRD VRQYVQGcGV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.585 176.600 -0.025 0.000 0.988 1 K CA 0.000 56.235 56.287 -0.086 0.000 0.838 1 K CB 0.000 32.366 32.500 -0.224 0.000 1.064 2 V N 5.221 125.111 119.914 -0.041 0.000 2.311 2 V HA 0.397 4.520 4.120 0.004 0.000 0.275 2 V C -0.290 175.826 176.094 0.037 0.000 1.022 2 V CA -0.565 61.768 62.300 0.057 0.000 0.830 2 V CB 0.130 31.979 31.823 0.044 0.000 1.012 2 V HN 0.552 nan 8.190 nan 0.000 0.452 3 F N 2.596 122.550 119.950 0.007 0.000 2.459 3 F HA 0.260 4.790 4.527 0.003 0.000 0.346 3 F C 1.234 176.997 175.800 -0.062 0.000 1.128 3 F CA 0.051 58.019 58.000 -0.053 0.000 1.268 3 F CB 0.607 39.532 39.000 -0.125 0.000 1.161 3 F HN 0.456 nan 8.300 nan 0.000 0.583 4 E N 2.056 122.316 120.200 0.099 0.000 2.319 4 E HA 0.165 4.518 4.350 0.004 0.000 0.268 4 E C 0.961 177.502 176.600 -0.098 0.000 1.050 4 E CA -0.617 55.797 56.400 0.022 0.000 0.878 4 E CB 1.277 30.982 29.700 0.008 0.000 1.066 4 E HN 0.578 nan 8.360 nan 0.000 0.406 5 R N 1.490 121.896 120.500 -0.157 0.000 2.122 5 R HA -0.228 4.115 4.340 0.004 0.000 0.236 5 R C 1.893 178.078 176.300 -0.192 0.000 1.129 5 R CA 2.432 58.356 56.100 -0.294 0.000 0.925 5 R CB -0.475 29.783 30.300 -0.070 0.000 0.850 5 R HN 0.659 nan 8.270 nan 0.000 0.431 6 c N 0.507 119.061 118.600 -0.076 0.000 2.435 6 c HA -0.038 4.535 4.570 0.004 0.000 0.279 6 c C 2.564 176.635 174.090 -0.032 0.000 1.321 6 c CA 0.724 57.027 56.329 -0.043 0.000 1.752 6 c CB -0.890 41.611 42.510 -0.015 0.000 1.959 6 c HN 0.658 nan 8.230 nan 0.000 0.500 7 E N 0.701 120.896 120.200 -0.008 0.000 2.058 7 E HA -0.256 4.097 4.350 0.004 0.000 0.194 7 E C 2.058 178.699 176.600 0.067 0.000 0.997 7 E CA 1.276 57.708 56.400 0.053 0.000 0.801 7 E CB -0.213 29.544 29.700 0.096 0.000 0.746 7 E HN 0.519 nan 8.360 nan 0.000 0.450 8 L N 0.897 122.110 121.223 -0.017 0.000 2.046 8 L HA -0.082 4.261 4.340 0.004 0.000 0.208 8 L C 2.296 179.035 176.870 -0.218 0.000 1.077 8 L CA 2.164 56.836 54.840 -0.280 0.000 0.747 8 L CB -0.734 40.978 42.059 -0.578 0.000 0.896 8 L HN 0.177 nan 8.230 nan 0.000 0.432 9 A N -0.319 122.413 122.820 -0.147 0.000 1.908 9 A HA -0.232 4.090 4.320 0.004 0.000 0.218 9 A C 2.430 179.986 177.584 -0.047 0.000 1.181 9 A CA 1.934 53.928 52.037 -0.073 0.000 0.627 9 A CB -0.553 18.429 19.000 -0.030 0.000 0.818 9 A HN 0.522 nan 8.150 nan 0.000 0.445 10 R N -1.204 119.276 120.500 -0.034 0.000 2.090 10 R HA -0.055 4.288 4.340 0.004 0.000 0.228 10 R C 2.223 178.508 176.300 -0.026 0.000 1.110 10 R CA 1.614 57.704 56.100 -0.017 0.000 0.973 10 R CB -0.615 29.684 30.300 -0.002 0.000 0.869 10 R HN 0.520 nan 8.270 nan 0.000 0.440 11 T N 1.677 116.210 114.554 -0.035 0.000 2.737 11 T HA -0.056 4.296 4.350 0.004 0.000 0.265 11 T C 1.879 176.525 174.700 -0.089 0.000 1.038 11 T CA 0.953 63.029 62.100 -0.040 0.000 1.144 11 T CB -0.089 68.769 68.868 -0.017 0.000 0.866 11 T HN 0.120 nan 8.240 nan 0.000 0.434 12 L N 0.621 121.766 121.223 -0.130 0.000 2.083 12 L HA -0.072 4.271 4.340 0.004 0.000 0.209 12 L C 2.693 179.492 176.870 -0.118 0.000 1.083 12 L CA 1.314 56.062 54.840 -0.154 0.000 0.752 12 L CB -0.453 41.513 42.059 -0.156 0.000 0.899 12 L HN 0.226 nan 8.230 nan 0.000 0.433 13 K N 0.495 120.857 120.400 -0.063 0.000 2.057 13 K HA -0.220 4.103 4.320 0.004 0.000 0.207 13 K C 2.307 178.885 176.600 -0.037 0.000 1.049 13 K CA 1.253 57.521 56.287 -0.032 0.000 0.931 13 K CB 0.008 32.505 32.500 -0.005 0.000 0.714 13 K HN 0.073 nan 8.250 nan 0.000 0.440 14 R N 0.419 120.896 120.500 -0.039 0.000 2.148 14 R HA -0.012 4.331 4.340 0.004 0.000 0.227 14 R C 1.662 177.933 176.300 -0.048 0.000 1.103 14 R CA 0.891 56.972 56.100 -0.032 0.000 0.983 14 R CB -0.005 30.282 30.300 -0.022 0.000 0.874 14 R HN 0.224 nan 8.270 nan 0.000 0.451 15 L N -0.242 120.933 121.223 -0.080 0.000 2.612 15 L HA 0.206 4.549 4.340 0.004 0.000 0.230 15 L C 0.855 177.643 176.870 -0.137 0.000 1.140 15 L CA 0.430 55.204 54.840 -0.110 0.000 0.896 15 L CB 0.297 42.271 42.059 -0.142 0.000 1.065 15 L HN 0.506 nan 8.230 nan 0.000 0.447 16 G N -0.217 108.525 108.800 -0.097 0.000 2.182 16 G HA2 -0.279 3.684 3.960 0.004 0.000 0.248 16 G HA3 -0.279 3.684 3.960 0.004 0.000 0.248 16 G C 0.750 175.598 174.900 -0.086 0.000 1.042 16 G CA 0.184 45.245 45.100 -0.064 0.000 0.775 16 G HN 0.161 nan 8.290 nan 0.000 0.501 17 M N -0.064 119.441 119.600 -0.157 0.000 2.514 17 M HA 0.132 4.614 4.480 0.004 0.000 0.258 17 M C 0.874 177.235 176.300 0.102 0.000 1.119 17 M CA 0.214 55.376 55.300 -0.230 0.000 1.111 17 M CB -0.405 31.804 32.600 -0.651 0.000 1.390 17 M HN 0.261 nan 8.290 nan 0.000 0.475 18 D N 1.220 121.683 120.400 0.105 0.000 2.349 18 D HA 0.291 4.934 4.640 0.004 0.000 0.266 18 D C 1.168 177.580 176.300 0.187 0.000 1.293 18 D CA 1.269 55.372 54.000 0.172 0.000 0.926 18 D CB 0.148 41.011 40.800 0.105 0.000 1.090 18 D HN 0.570 nan 8.370 nan 0.000 0.502 19 G N 3.574 112.511 108.800 0.229 0.000 2.143 19 G HA2 -0.331 3.632 3.960 0.004 0.000 0.249 19 G HA3 -0.331 3.632 3.960 0.004 0.000 0.249 19 G C 0.235 175.240 174.900 0.176 0.000 0.981 19 G CA 0.150 45.345 45.100 0.158 0.000 0.665 19 G HN 0.591 nan 8.290 nan 0.000 0.528 20 Y N 2.265 122.673 120.300 0.180 0.000 2.650 20 Y HA 0.378 4.930 4.550 0.004 0.000 0.331 20 Y C 1.507 177.484 175.900 0.129 0.000 1.165 20 Y CA 0.290 58.481 58.100 0.152 0.000 1.473 20 Y CB 0.384 38.950 38.460 0.177 0.000 1.224 20 Y HN 0.336 nan 8.280 nan 0.000 0.533 21 R N 4.011 124.230 120.500 -0.470 0.000 3.516 21 R HA -0.211 4.132 4.340 0.004 0.000 0.271 21 R C 0.986 177.198 176.300 -0.147 0.000 1.098 21 R CA 0.979 56.879 56.100 -0.332 0.000 0.732 21 R CB -2.253 27.861 30.300 -0.310 0.000 1.152 21 R HN 1.435 nan 8.270 nan 0.000 0.455 22 G N -0.579 108.168 108.800 -0.090 0.000 2.148 22 G HA2 -0.323 3.639 3.960 0.004 0.000 0.254 22 G HA3 -0.323 3.639 3.960 0.004 0.000 0.254 22 G C 0.238 175.103 174.900 -0.059 0.000 0.981 22 G CA 0.340 45.404 45.100 -0.059 0.000 0.670 22 G HN 0.421 nan 8.290 nan 0.000 0.528 23 I N 2.437 122.982 120.570 -0.043 0.000 2.312 23 I HA 0.390 4.563 4.170 0.004 0.000 0.290 23 I C 1.131 177.250 176.117 0.004 0.000 1.008 23 I CA -0.320 60.888 61.300 -0.153 0.000 1.226 23 I CB 1.509 39.226 38.000 -0.471 0.000 1.371 23 I HN 0.311 nan 8.210 nan 0.000 0.468 24 S N 5.534 121.232 115.700 -0.002 0.000 2.579 24 S HA 0.101 4.573 4.470 0.004 0.000 0.275 24 S C 0.982 175.697 174.600 0.193 0.000 1.345 24 S CA -0.674 57.587 58.200 0.102 0.000 1.031 24 S CB 1.278 64.530 63.200 0.085 0.000 0.892 24 S HN 0.614 nan 8.310 nan 0.000 0.529 25 L N 2.506 123.880 121.223 0.252 0.000 2.042 25 L HA -0.025 4.317 4.340 0.004 0.000 0.210 25 L C 2.638 179.659 176.870 0.252 0.000 1.076 25 L CA 2.471 57.493 54.840 0.303 0.000 0.749 25 L CB -1.560 40.607 42.059 0.180 0.000 0.893 25 L HN 0.967 nan 8.230 nan 0.000 0.432 26 A N -0.790 122.145 122.820 0.191 0.000 1.978 26 A HA -0.227 4.095 4.320 0.004 0.000 0.220 26 A C 2.129 179.814 177.584 0.168 0.000 1.170 26 A CA 1.893 54.053 52.037 0.205 0.000 0.636 26 A CB -0.743 18.383 19.000 0.211 0.000 0.810 26 A HN 0.653 nan 8.150 nan 0.000 0.448 27 N N -1.213 117.564 118.700 0.128 0.000 2.171 27 N HA -0.150 4.593 4.740 0.004 0.000 0.184 27 N C 1.624 177.153 175.510 0.032 0.000 1.021 27 N CA 1.317 54.429 53.050 0.103 0.000 0.854 27 N CB -0.334 38.171 38.487 0.030 0.000 0.994 27 N HN 0.776 nan 8.380 nan 0.000 0.426 28 W N 1.268 122.582 121.300 0.024 0.000 2.358 28 W HA 0.000 4.662 4.660 0.003 0.000 0.303 28 W C 2.421 178.962 176.519 0.038 0.000 1.208 28 W CA 0.193 57.527 57.345 -0.018 0.000 1.274 28 W CB -0.133 29.310 29.460 -0.029 0.000 1.138 28 W HN 0.001 nan 8.180 nan 0.000 0.515 29 M N -0.790 118.959 119.600 0.249 0.000 2.117 29 M HA -0.204 4.279 4.480 0.004 0.000 0.262 29 M C 2.214 178.465 176.300 -0.083 0.000 1.065 29 M CA 1.269 56.653 55.300 0.139 0.000 1.114 29 M CB -1.968 30.724 32.600 0.154 0.000 1.361 29 M HN 0.203 nan 8.290 nan 0.000 0.408 30 c N 0.576 118.950 118.600 -0.376 0.000 2.429 30 c HA -0.162 4.410 4.570 0.004 0.000 0.277 30 c C 2.834 176.870 174.090 -0.090 0.000 1.262 30 c CA 0.904 56.823 56.329 -0.684 0.000 1.733 30 c CB -1.259 40.967 42.510 -0.473 0.000 2.010 30 c HN 0.532 nan 8.230 nan 0.000 0.483 31 L N 2.050 123.310 121.223 0.062 0.000 1.994 31 L HA 0.030 4.372 4.340 0.004 0.000 0.208 31 L C 2.662 179.567 176.870 0.059 0.000 1.071 31 L CA 2.734 57.627 54.840 0.087 0.000 0.745 31 L CB -0.981 41.044 42.059 -0.056 0.000 0.892 31 L HN 0.344 nan 8.230 nan 0.000 0.431 32 A N -0.541 122.347 122.820 0.114 0.000 1.933 32 A HA -0.256 4.067 4.320 0.004 0.000 0.218 32 A C 2.307 179.786 177.584 -0.175 0.000 1.175 32 A CA 1.951 53.995 52.037 0.010 0.000 0.628 32 A CB -0.650 18.368 19.000 0.030 0.000 0.814 32 A HN 0.508 nan 8.150 nan 0.000 0.444 33 K N -0.660 119.552 120.400 -0.313 0.000 2.009 33 K HA -0.186 4.136 4.320 0.004 0.000 0.210 33 K C 1.570 177.767 176.600 -0.670 0.000 1.049 33 K CA 2.091 57.868 56.287 -0.850 0.000 0.929 33 K CB -0.684 31.374 32.500 -0.737 0.000 0.714 33 K HN 0.618 nan 8.250 nan 0.000 0.440 34 W N 1.078 122.265 121.300 -0.190 0.000 2.518 34 W HA 0.047 4.708 4.660 0.002 0.000 0.273 34 W C 2.102 178.579 176.519 -0.071 0.000 1.247 34 W CA 0.323 57.604 57.345 -0.107 0.000 1.288 34 W CB 0.189 29.607 29.460 -0.069 0.000 1.107 34 W HN 0.127 nan 8.180 nan 0.000 0.586 35 E N -0.290 119.970 120.200 0.100 0.000 2.051 35 E HA -0.109 4.244 4.350 0.004 0.000 0.189 35 E C 1.980 178.597 176.600 0.028 0.000 0.979 35 E CA 1.842 58.294 56.400 0.086 0.000 0.803 35 E CB -0.483 29.258 29.700 0.068 0.000 0.761 35 E HN 0.322 nan 8.360 nan 0.000 0.451 36 S N -2.364 113.300 115.700 -0.060 0.000 2.728 36 S HA 0.326 4.798 4.470 0.004 0.000 0.257 36 S C 1.255 175.775 174.600 -0.133 0.000 1.060 36 S CA 0.441 58.601 58.200 -0.066 0.000 1.126 36 S CB 1.042 64.213 63.200 -0.048 0.000 1.099 36 S HN 0.243 nan 8.310 nan 0.000 0.617 37 G N 1.454 110.076 108.800 -0.295 0.000 2.225 37 G HA2 -0.285 3.677 3.960 0.004 0.000 0.264 37 G HA3 -0.285 3.677 3.960 0.004 0.000 0.264 37 G C 0.201 174.935 174.900 -0.277 0.000 1.060 37 G CA -0.002 44.845 45.100 -0.421 0.000 0.833 37 G HN 0.914 nan 8.290 nan 0.000 0.498 38 Y N -3.125 117.119 120.300 -0.093 0.000 3.929 38 Y HA -0.205 4.348 4.550 0.005 0.000 0.225 38 Y C 0.840 176.760 175.900 0.033 0.000 1.200 38 Y CA 0.510 58.571 58.100 -0.064 0.000 1.791 38 Y CB -2.221 36.236 38.460 -0.006 0.000 1.561 38 Y HN 0.714 nan 8.280 nan 0.000 0.657 39 N N 0.695 119.454 118.700 0.098 0.000 2.444 39 N HA 0.305 5.048 4.740 0.004 0.000 0.262 39 N C 0.966 176.518 175.510 0.070 0.000 0.974 39 N CA 0.283 53.387 53.050 0.091 0.000 0.933 39 N CB 1.211 39.723 38.487 0.042 0.000 1.137 39 N HN 0.226 nan 8.380 nan 0.000 0.498 40 T N 1.140 115.757 114.554 0.106 0.000 3.055 40 T HA -0.092 4.261 4.350 0.004 0.000 0.265 40 T C 1.281 176.028 174.700 0.079 0.000 1.111 40 T CA 0.807 62.959 62.100 0.086 0.000 1.118 40 T CB -0.088 68.857 68.868 0.128 0.000 0.909 40 T HN 0.671 nan 8.240 nan 0.000 0.501 41 R N 1.363 121.905 120.500 0.069 0.000 2.317 41 R HA 0.622 4.964 4.340 0.004 0.000 0.208 41 R C 0.835 177.180 176.300 0.074 0.000 0.914 41 R CA 0.092 56.236 56.100 0.073 0.000 1.060 41 R CB -0.298 30.034 30.300 0.053 0.000 1.015 41 R HN 0.298 nan 8.270 nan 0.000 0.498 42 A N 1.352 124.210 122.820 0.063 0.000 2.492 42 A HA 0.555 4.877 4.320 0.004 0.000 0.254 42 A C -0.033 177.582 177.584 0.052 0.000 1.091 42 A CA 0.121 52.188 52.037 0.049 0.000 0.768 42 A CB 0.081 19.102 19.000 0.036 0.000 1.028 42 A HN 0.522 nan 8.150 nan 0.000 0.498 43 A N 3.896 126.724 122.820 0.013 0.000 2.411 43 A HA 0.632 4.955 4.320 0.004 0.000 0.285 43 A C -0.771 176.760 177.584 -0.087 0.000 1.129 43 A CA -0.731 51.250 52.037 -0.093 0.000 0.736 43 A CB 0.768 19.732 19.000 -0.061 0.000 1.186 43 A HN 0.720 nan 8.150 nan 0.000 0.445 44 N N 1.091 119.729 118.700 -0.104 0.000 2.417 44 N HA 0.400 5.142 4.740 0.004 0.000 0.274 44 N C -1.146 174.361 175.510 -0.006 0.000 0.987 44 N CA -0.145 52.892 53.050 -0.021 0.000 0.912 44 N CB 1.172 39.663 38.487 0.008 0.000 1.177 44 N HN 0.640 nan 8.380 nan 0.000 0.490 45 Y N 2.034 122.287 120.300 -0.078 0.000 2.319 45 Y HA 0.280 4.832 4.550 0.003 0.000 0.328 45 Y C -0.284 175.603 175.900 -0.022 0.000 1.133 45 Y CA -0.289 57.777 58.100 -0.056 0.000 1.265 45 Y CB 0.557 38.998 38.460 -0.032 0.000 1.218 45 Y HN 0.413 nan 8.280 nan 0.000 0.508 46 N N 5.718 124.030 118.700 -0.647 0.000 2.609 46 N HA 0.255 4.998 4.740 0.004 0.000 0.234 46 N C 0.468 175.478 175.510 -0.833 0.000 1.001 46 N CA 0.322 53.070 53.050 -0.503 0.000 0.926 46 N CB 1.602 39.929 38.487 -0.266 0.000 1.130 46 N HN 0.868 nan 8.380 nan 0.000 0.510 47 A N 2.010 124.473 122.820 -0.595 0.000 1.978 47 A HA -0.109 4.213 4.320 0.004 0.000 0.220 47 A C 2.075 179.549 177.584 -0.185 0.000 1.170 47 A CA 1.986 53.830 52.037 -0.322 0.000 0.636 47 A CB -0.637 18.373 19.000 0.016 0.000 0.810 47 A HN 0.603 nan 8.150 nan 0.000 0.448 48 G N 0.302 109.006 108.800 -0.160 0.000 2.422 48 G HA2 -0.191 3.771 3.960 0.004 0.000 0.218 48 G HA3 -0.191 3.771 3.960 0.004 0.000 0.218 48 G C 0.953 175.803 174.900 -0.084 0.000 1.146 48 G CA 1.482 46.529 45.100 -0.088 0.000 0.769 48 G HN 0.725 nan 8.290 nan 0.000 0.547 49 D N -2.259 118.064 120.400 -0.128 0.000 2.527 49 D HA 0.077 4.720 4.640 0.004 0.000 0.224 49 D C 1.086 177.329 176.300 -0.094 0.000 1.217 49 D CA -0.499 53.448 54.000 -0.088 0.000 0.819 49 D CB -0.221 40.541 40.800 -0.063 0.000 1.061 49 D HN 0.265 nan 8.370 nan 0.000 0.515 50 R N -0.229 120.176 120.500 -0.158 0.000 3.951 50 R HA -0.137 4.206 4.340 0.004 0.000 0.352 50 R C -0.123 176.181 176.300 0.007 0.000 1.178 50 R CA 1.061 57.138 56.100 -0.038 0.000 0.949 50 R CB -2.950 27.396 30.300 0.077 0.000 1.452 50 R HN 0.509 nan 8.270 nan 0.000 0.540 51 S N -0.669 114.962 115.700 -0.114 0.000 2.718 51 S HA 0.740 5.213 4.470 0.004 0.000 0.300 51 S C 0.066 174.654 174.600 -0.021 0.000 1.117 51 S CA -0.510 57.681 58.200 -0.017 0.000 1.002 51 S CB 2.860 66.038 63.200 -0.037 0.000 1.092 51 S HN 0.105 nan 8.310 nan 0.000 0.542 52 T N 1.520 116.114 114.554 0.068 0.000 2.893 52 T HA 0.476 4.829 4.350 0.004 0.000 0.293 52 T C -1.705 172.913 174.700 -0.137 0.000 1.027 52 T CA -0.712 61.344 62.100 -0.073 0.000 0.988 52 T CB 1.408 70.160 68.868 -0.194 0.000 1.043 52 T HN 0.628 nan 8.240 nan 0.000 0.461 53 D N 1.734 122.029 120.400 -0.174 0.000 2.198 53 D HA 0.371 5.013 4.640 0.004 0.000 0.245 53 D C -0.908 175.297 176.300 -0.158 0.000 1.079 53 D CA 0.011 54.011 54.000 -0.000 0.000 0.854 53 D CB 1.153 42.010 40.800 0.095 0.000 1.148 53 D HN 0.434 nan 8.370 nan 0.000 0.456 54 Y N 0.376 120.789 120.300 0.188 0.000 2.376 54 Y HA 0.482 5.035 4.550 0.005 0.000 0.340 54 Y C 1.155 177.145 175.900 0.150 0.000 0.965 54 Y CA -0.336 57.857 58.100 0.156 0.000 1.078 54 Y CB 2.061 40.610 38.460 0.147 0.000 1.193 54 Y HN 0.650 nan 8.280 nan 0.000 0.452 55 G N 2.112 111.063 108.800 0.252 0.000 2.693 55 G HA2 -0.314 3.648 3.960 0.004 0.000 0.226 55 G HA3 -0.314 3.648 3.960 0.004 0.000 0.226 55 G C 0.713 175.649 174.900 0.060 0.000 1.354 55 G CA 0.004 45.195 45.100 0.152 0.000 0.873 55 G HN 0.845 nan 8.290 nan 0.000 0.562 56 I N -0.960 119.570 120.570 -0.066 0.000 2.335 56 I HA -0.043 4.129 4.170 0.004 0.000 0.251 56 I C 2.022 177.919 176.117 -0.368 0.000 1.129 56 I CA 1.944 63.080 61.300 -0.273 0.000 1.402 56 I CB -0.142 37.573 38.000 -0.475 0.000 1.069 56 I HN 0.376 nan 8.210 nan 0.000 0.424 57 F N 0.458 120.434 119.950 0.044 0.000 2.695 57 F HA 0.219 4.749 4.527 0.005 0.000 0.303 57 F C 0.749 176.652 175.800 0.172 0.000 1.091 57 F CA -0.434 57.569 58.000 0.004 0.000 1.300 57 F CB -0.175 38.833 39.000 0.013 0.000 1.071 57 F HN -0.013 nan 8.300 nan 0.000 0.578 58 Q N 1.114 121.109 119.800 0.325 0.000 2.443 58 Q HA -0.211 4.131 4.340 0.004 0.000 0.337 58 Q C -0.240 176.055 176.000 0.492 0.000 1.401 58 Q CA 0.578 56.585 55.803 0.341 0.000 0.943 58 Q CB -1.804 27.098 28.738 0.274 0.000 1.177 58 Q HN 0.452 nan 8.270 nan 0.000 0.394 59 I N 1.092 121.957 120.570 0.493 0.000 2.496 59 I HA 0.065 4.238 4.170 0.004 0.000 0.285 59 I C 1.311 177.721 176.117 0.488 0.000 1.080 59 I CA -0.032 61.552 61.300 0.475 0.000 1.404 59 I CB 0.557 38.787 38.000 0.384 0.000 1.403 59 I HN 0.162 nan 8.210 nan 0.000 0.539 60 N N 3.905 122.917 118.700 0.521 0.000 2.520 60 N HA -0.012 4.730 4.740 0.004 0.000 0.273 60 N C 1.063 176.818 175.510 0.409 0.000 1.155 60 N CA -0.025 53.295 53.050 0.451 0.000 0.967 60 N CB 1.216 39.950 38.487 0.410 0.000 1.092 60 N HN 0.720 nan 8.380 nan 0.000 0.457 61 S N 3.428 119.319 115.700 0.319 0.000 2.474 61 S HA -0.108 4.364 4.470 0.004 0.000 0.235 61 S C 1.720 176.310 174.600 -0.016 0.000 0.997 61 S CA 0.443 58.773 58.200 0.216 0.000 0.949 61 S CB 0.001 63.400 63.200 0.332 0.000 0.766 61 S HN 0.700 nan 8.310 nan 0.000 0.517 62 R N -0.032 120.353 120.500 -0.191 0.000 2.115 62 R HA -0.013 4.330 4.340 0.004 0.000 0.226 62 R C 1.051 176.883 176.300 -0.780 0.000 1.100 62 R CA 1.473 57.236 56.100 -0.561 0.000 0.980 62 R CB -0.098 29.660 30.300 -0.903 0.000 0.875 62 R HN 0.641 nan 8.270 nan 0.000 0.445 63 Y N -3.610 116.473 120.300 -0.362 0.000 2.512 63 Y HA 0.185 4.737 4.550 0.004 0.000 0.268 63 Y C 1.125 176.527 175.900 -0.830 0.000 1.102 63 Y CA -0.596 57.053 58.100 -0.752 0.000 1.261 63 Y CB 0.001 37.697 38.460 -1.274 0.000 1.250 63 Y HN 0.009 nan 8.280 nan 0.000 0.506 64 W N 0.032 121.410 121.300 0.131 0.000 2.699 64 W HA 0.308 4.971 4.660 0.004 0.000 0.265 64 W C 0.505 177.037 176.519 0.022 0.000 1.210 64 W CA -0.057 57.326 57.345 0.063 0.000 1.414 64 W CB 0.141 29.648 29.460 0.079 0.000 1.043 64 W HN -0.009 nan 8.180 nan 0.000 0.599 65 c N -0.325 118.395 118.600 0.200 0.000 3.080 65 c HA 0.677 5.249 4.570 0.004 0.000 0.307 65 c C -0.557 173.546 174.090 0.021 0.000 1.311 65 c CA -1.329 55.053 56.329 0.088 0.000 1.533 65 c CB 0.985 43.523 42.510 0.046 0.000 1.970 65 c HN 0.170 nan 8.230 nan 0.000 0.467 66 N N 0.910 119.604 118.700 -0.010 0.000 2.419 66 N HA 0.467 5.210 4.740 0.004 0.000 0.277 66 N C 0.030 175.511 175.510 -0.048 0.000 1.006 66 N CA -0.065 52.975 53.050 -0.017 0.000 0.923 66 N CB 1.057 39.544 38.487 0.000 0.000 1.140 66 N HN 0.874 nan 8.380 nan 0.000 0.488 67 D N 1.987 122.378 120.400 -0.015 0.000 2.500 67 D HA 0.202 4.845 4.640 0.004 0.000 0.217 67 D C 1.182 177.501 176.300 0.032 0.000 1.159 67 D CA 0.295 54.294 54.000 -0.000 0.000 0.828 67 D CB -0.305 40.540 40.800 0.075 0.000 1.039 67 D HN 0.672 nan 8.370 nan 0.000 0.512 68 G N 2.080 110.893 108.800 0.022 0.000 2.353 68 G HA2 -0.455 3.508 3.960 0.004 0.000 0.258 68 G HA3 -0.455 3.508 3.960 0.004 0.000 0.258 68 G C 1.056 175.973 174.900 0.028 0.000 1.013 68 G CA 0.923 46.035 45.100 0.020 0.000 0.622 68 G HN 0.630 nan 8.290 nan 0.000 0.535 69 K N 0.061 120.491 120.400 0.050 0.000 2.358 69 K HA 0.356 4.678 4.320 0.004 0.000 0.197 69 K C 0.105 176.745 176.600 0.066 0.000 1.025 69 K CA 0.566 56.886 56.287 0.055 0.000 1.104 69 K CB 0.357 32.895 32.500 0.063 0.000 0.855 69 K HN 0.219 nan 8.250 nan 0.000 0.531 70 T N 4.165 118.752 114.554 0.055 0.000 2.728 70 T HA 0.270 4.623 4.350 0.004 0.000 0.296 70 T C -2.553 172.139 174.700 -0.012 0.000 0.940 70 T CA -1.486 60.633 62.100 0.032 0.000 1.013 70 T CB 1.294 70.174 68.868 0.020 0.000 0.912 70 T HN 0.054 nan 8.240 nan 0.000 0.484 71 P HA 0.223 nan 4.420 nan 0.000 0.266 71 P C 0.978 178.240 177.300 -0.063 0.000 1.195 71 P CA 0.327 63.410 63.100 -0.029 0.000 0.768 71 P CB 0.281 31.970 31.700 -0.018 0.000 0.838 72 G N 1.715 110.481 108.800 -0.057 0.000 2.379 72 G HA2 -0.100 3.863 3.960 0.004 0.000 0.297 72 G HA3 -0.100 3.863 3.960 0.004 0.000 0.297 72 G C 0.401 175.229 174.900 -0.120 0.000 1.004 72 G CA 0.163 45.219 45.100 -0.074 0.000 0.921 72 G HN 0.824 nan 8.290 nan 0.000 0.511 73 A N -1.224 121.525 122.820 -0.119 0.000 2.293 73 A HA 0.938 5.260 4.320 0.004 0.000 0.302 73 A C 0.624 178.130 177.584 -0.129 0.000 1.119 73 A CA 0.091 52.026 52.037 -0.170 0.000 0.823 73 A CB 1.596 20.511 19.000 -0.143 0.000 1.097 73 A HN 1.844 nan 8.150 nan 0.000 0.491 74 V N -0.739 119.077 119.914 -0.164 0.000 3.166 74 V HA 0.765 4.888 4.120 0.004 0.000 0.317 74 V C -0.339 175.697 176.094 -0.097 0.000 1.136 74 V CA -0.884 61.352 62.300 -0.108 0.000 1.035 74 V CB 2.045 33.805 31.823 -0.106 0.000 1.110 74 V HN 0.821 nan 8.190 nan 0.000 0.450 75 N N 0.382 119.056 118.700 -0.043 0.000 2.791 75 N HA 0.512 5.254 4.740 0.004 0.000 0.265 75 N C 0.582 176.059 175.510 -0.055 0.000 1.580 75 N CA 0.206 53.251 53.050 -0.010 0.000 0.809 75 N CB 0.950 39.465 38.487 0.047 0.000 1.178 75 N HN 1.008 nan 8.380 nan 0.000 0.499 76 A N 0.167 122.925 122.820 -0.102 0.000 1.972 76 A HA -0.114 4.209 4.320 0.004 0.000 0.219 76 A C 1.911 179.307 177.584 -0.314 0.000 1.169 76 A CA 1.235 53.178 52.037 -0.156 0.000 0.635 76 A CB -0.505 18.471 19.000 -0.041 0.000 0.810 76 A HN 0.642 nan 8.150 nan 0.000 0.446 77 c N -1.712 116.843 118.600 -0.076 0.000 2.562 77 c HA 0.202 4.775 4.570 0.004 0.000 0.266 77 c C 0.637 174.658 174.090 -0.117 0.000 1.382 77 c CA 0.229 56.514 56.329 -0.074 0.000 1.742 77 c CB -2.011 40.560 42.510 0.102 0.000 1.812 77 c HN 0.812 nan 8.230 nan 0.000 0.559 78 H N -0.993 118.130 119.070 0.088 0.000 2.677 78 H HA -0.145 4.413 4.556 0.005 0.000 0.321 78 H C -0.461 174.892 175.328 0.042 0.000 1.171 78 H CA 0.165 56.244 56.048 0.052 0.000 1.139 78 H CB -1.770 28.018 29.762 0.044 0.000 1.515 78 H HN 0.459 nan 8.280 nan 0.000 0.423 79 L N -0.283 121.005 121.223 0.108 0.000 2.424 79 L HA 0.461 4.804 4.340 0.004 0.000 0.258 79 L C 0.279 177.165 176.870 0.026 0.000 0.995 79 L CA -0.944 53.935 54.840 0.065 0.000 0.821 79 L CB 2.184 44.276 42.059 0.055 0.000 1.383 79 L HN 0.205 nan 8.230 nan 0.000 0.410 80 S N -0.449 115.251 115.700 0.000 0.000 2.565 80 S HA 0.100 4.573 4.470 0.004 0.000 0.276 80 S C 1.050 175.590 174.600 -0.101 0.000 1.326 80 S CA -0.652 57.523 58.200 -0.041 0.000 1.045 80 S CB 1.040 64.221 63.200 -0.032 0.000 0.918 80 S HN 0.712 nan 8.310 nan 0.000 0.505 81 c N 3.358 121.825 118.600 -0.221 0.000 2.419 81 c HA -0.017 4.556 4.570 0.004 0.000 0.283 81 c C 3.039 176.912 174.090 -0.362 0.000 1.373 81 c CA 1.012 57.060 56.329 -0.469 0.000 1.781 81 c CB -1.848 39.986 42.510 -1.128 0.000 1.886 81 c HN 1.004 nan 8.230 nan 0.000 0.520 82 S N 1.089 116.671 115.700 -0.197 0.000 2.400 82 S HA -0.155 4.318 4.470 0.004 0.000 0.232 82 S C 2.018 176.604 174.600 -0.024 0.000 1.025 82 S CA 1.522 59.679 58.200 -0.071 0.000 0.993 82 S CB -0.252 62.928 63.200 -0.032 0.000 0.808 82 S HN 0.645 nan 8.310 nan 0.000 0.478 83 A N 0.974 123.778 122.820 -0.028 0.000 2.019 83 A HA 0.104 4.426 4.320 0.004 0.000 0.219 83 A C 1.882 179.484 177.584 0.031 0.000 1.164 83 A CA 1.128 53.170 52.037 0.007 0.000 0.644 83 A CB -0.555 18.451 19.000 0.011 0.000 0.805 83 A HN 0.613 nan 8.150 nan 0.000 0.449 84 L N -0.880 120.363 121.223 0.033 0.000 2.612 84 L HA 0.178 4.521 4.340 0.004 0.000 0.230 84 L C 0.924 177.866 176.870 0.119 0.000 1.140 84 L CA 0.034 54.929 54.840 0.092 0.000 0.896 84 L CB -0.062 42.079 42.059 0.138 0.000 1.065 84 L HN 0.315 nan 8.230 nan 0.000 0.447 85 L N -1.110 120.170 121.223 0.096 0.000 2.906 85 L HA 0.213 4.556 4.340 0.004 0.000 0.255 85 L C 0.583 177.497 176.870 0.073 0.000 1.166 85 L CA -0.146 54.759 54.840 0.108 0.000 0.977 85 L CB 0.248 42.384 42.059 0.129 0.000 1.313 85 L HN 0.275 nan 8.230 nan 0.000 0.549 86 Q N 0.151 119.988 119.800 0.061 0.000 2.368 86 Q HA 0.035 4.377 4.340 0.004 0.000 0.237 86 Q C 0.105 176.138 176.000 0.056 0.000 0.987 86 Q CA -0.434 55.398 55.803 0.047 0.000 0.896 86 Q CB 1.245 30.007 28.738 0.039 0.000 1.241 86 Q HN 0.009 nan 8.270 nan 0.000 0.485 87 D N 0.278 120.700 120.400 0.035 0.000 2.183 87 D HA -0.096 4.546 4.640 0.004 0.000 0.203 87 D C 0.198 176.541 176.300 0.071 0.000 0.969 87 D CA 0.894 54.909 54.000 0.025 0.000 0.842 87 D CB 0.036 40.814 40.800 -0.037 0.000 0.957 87 D HN 0.341 nan 8.370 nan 0.000 0.484 88 N N 1.324 120.057 118.700 0.056 0.000 2.411 88 N HA 0.003 4.746 4.740 0.004 0.000 0.259 88 N C 0.812 176.369 175.510 0.078 0.000 1.103 88 N CA -0.097 52.994 53.050 0.069 0.000 0.954 88 N CB 0.554 39.063 38.487 0.036 0.000 1.085 88 N HN 0.154 nan 8.380 nan 0.000 0.485 89 I N 1.279 121.908 120.570 0.099 0.000 3.749 89 I HA 0.204 4.377 4.170 0.004 0.000 0.314 89 I C 1.408 177.534 176.117 0.015 0.000 1.267 89 I CA -0.273 61.054 61.300 0.045 0.000 1.169 89 I CB -0.034 37.950 38.000 -0.026 0.000 1.009 89 I HN 0.320 nan 8.210 nan 0.000 0.444 90 A N 1.966 124.793 122.820 0.013 0.000 1.883 90 A HA -0.213 4.109 4.320 0.004 0.000 0.217 90 A C 1.942 179.519 177.584 -0.011 0.000 1.186 90 A CA 2.234 54.265 52.037 -0.011 0.000 0.624 90 A CB -0.564 18.432 19.000 -0.006 0.000 0.822 90 A HN 0.506 nan 8.150 nan 0.000 0.444 91 D N -0.104 120.303 120.400 0.012 0.000 2.117 91 D HA -0.016 4.627 4.640 0.004 0.000 0.198 91 D C 2.256 178.576 176.300 0.035 0.000 0.982 91 D CA 1.431 55.442 54.000 0.020 0.000 0.828 91 D CB -0.472 40.346 40.800 0.030 0.000 0.967 91 D HN 0.426 nan 8.370 nan 0.000 0.464 92 A N 0.769 123.628 122.820 0.065 0.000 1.933 92 A HA -0.137 4.185 4.320 0.004 0.000 0.218 92 A C 2.539 180.204 177.584 0.135 0.000 1.175 92 A CA 1.138 53.258 52.037 0.138 0.000 0.628 92 A CB -0.705 18.386 19.000 0.152 0.000 0.814 92 A HN 0.143 nan 8.150 nan 0.000 0.444 93 V N -0.320 119.622 119.914 0.047 0.000 2.358 93 V HA -0.207 3.915 4.120 0.004 0.000 0.246 93 V C 3.054 179.017 176.094 -0.218 0.000 1.047 93 V CA 1.814 64.046 62.300 -0.113 0.000 1.035 93 V CB -1.097 30.630 31.823 -0.160 0.000 0.658 93 V HN 0.616 nan 8.190 nan 0.000 0.452 94 A N -1.225 121.514 122.820 -0.135 0.000 1.908 94 A HA -0.301 4.021 4.320 0.004 0.000 0.218 94 A C 2.404 179.920 177.584 -0.114 0.000 1.181 94 A CA 2.193 54.150 52.037 -0.133 0.000 0.627 94 A CB -1.162 17.800 19.000 -0.062 0.000 0.818 94 A HN 0.608 nan 8.150 nan 0.000 0.445 95 c N -0.948 117.615 118.600 -0.062 0.000 2.457 95 c HA 0.204 4.776 4.570 0.004 0.000 0.278 95 c C 3.172 177.181 174.090 -0.134 0.000 1.309 95 c CA 0.947 57.248 56.329 -0.046 0.000 1.735 95 c CB -1.304 41.227 42.510 0.036 0.000 1.992 95 c HN 0.676 nan 8.230 nan 0.000 0.493 96 A N 0.428 123.158 122.820 -0.150 0.000 1.908 96 A HA -0.195 4.128 4.320 0.004 0.000 0.218 96 A C 2.209 179.712 177.584 -0.134 0.000 1.181 96 A CA 1.876 53.801 52.037 -0.186 0.000 0.627 96 A CB -0.591 18.023 19.000 -0.642 0.000 0.818 96 A HN 0.752 nan 8.150 nan 0.000 0.445 97 K N -0.967 119.274 120.400 -0.265 0.000 2.097 97 K HA -0.183 4.140 4.320 0.004 0.000 0.206 97 K C 2.329 178.952 176.600 0.038 0.000 1.049 97 K CA 1.525 57.682 56.287 -0.217 0.000 0.933 97 K CB -0.142 31.978 32.500 -0.634 0.000 0.717 97 K HN 0.355 nan 8.250 nan 0.000 0.442 98 R N 1.397 121.863 120.500 -0.056 0.000 2.073 98 R HA -0.107 4.236 4.340 0.004 0.000 0.234 98 R C 1.890 178.110 176.300 -0.133 0.000 1.134 98 R CA 1.453 57.541 56.100 -0.019 0.000 0.952 98 R CB -0.866 29.436 30.300 0.002 0.000 0.850 98 R HN -0.037 nan 8.270 nan 0.000 0.433 99 V N 0.827 120.455 119.914 -0.475 0.000 2.282 99 V HA -0.260 3.863 4.120 0.004 0.000 0.249 99 V C 2.283 178.159 176.094 -0.362 0.000 1.057 99 V CA 2.001 63.741 62.300 -0.933 0.000 1.032 99 V CB -0.748 30.351 31.823 -1.207 0.000 0.645 99 V HN 0.481 nan 8.190 nan 0.000 0.447 100 V N -1.516 118.338 119.914 -0.100 0.000 3.380 100 V HA -0.003 4.120 4.120 0.004 0.000 0.268 100 V C 2.169 178.273 176.094 0.017 0.000 1.168 100 V CA 1.519 63.819 62.300 0.001 0.000 1.156 100 V CB -1.018 30.886 31.823 0.136 0.000 0.785 100 V HN 0.415 nan 8.190 nan 0.000 0.487 101 R N 0.182 120.712 120.500 0.049 0.000 2.276 101 R HA 0.050 4.393 4.340 0.004 0.000 0.203 101 R C 0.305 176.618 176.300 0.023 0.000 1.017 101 R CA 0.409 56.536 56.100 0.045 0.000 1.010 101 R CB -0.014 30.340 30.300 0.091 0.000 0.900 101 R HN 0.562 nan 8.270 nan 0.000 0.469 102 D N -0.259 120.155 120.400 0.023 0.000 2.329 102 D HA 0.053 4.695 4.640 0.004 0.000 0.246 102 D C -1.306 174.982 176.300 -0.019 0.000 1.111 102 D CA -1.889 52.128 54.000 0.028 0.000 0.941 102 D CB 0.966 41.817 40.800 0.085 0.000 1.169 102 D HN -0.085 nan 8.370 nan 0.000 0.441 103 P HA -0.226 nan 4.420 nan 0.000 0.217 103 P C 0.856 178.123 177.300 -0.056 0.000 1.151 103 P CA 1.443 64.521 63.100 -0.038 0.000 0.849 103 P CB 0.347 32.029 31.700 -0.030 0.000 0.787 104 Q N -0.768 118.993 119.800 -0.065 0.000 2.224 104 Q HA 0.047 4.390 4.340 0.004 0.000 0.203 104 Q C 1.533 177.459 176.000 -0.124 0.000 0.970 104 Q CA 0.803 56.556 55.803 -0.084 0.000 0.865 104 Q CB -0.435 28.250 28.738 -0.090 0.000 0.922 104 Q HN 0.313 nan 8.270 nan 0.000 0.445 105 G N 1.301 110.022 108.800 -0.132 0.000 2.574 105 G HA2 -0.382 3.581 3.960 0.004 0.000 0.286 105 G HA3 -0.382 3.581 3.960 0.004 0.000 0.286 105 G C 0.513 175.277 174.900 -0.227 0.000 1.212 105 G CA 0.197 45.193 45.100 -0.174 0.000 0.979 105 G HN 0.359 nan 8.290 nan 0.000 0.557 106 I N 1.700 122.031 120.570 -0.398 0.000 2.614 106 I HA 0.055 4.228 4.170 0.004 0.000 0.258 106 I C 2.605 178.490 176.117 -0.388 0.000 1.189 106 I CA 1.766 62.729 61.300 -0.561 0.000 1.462 106 I CB -0.236 36.999 38.000 -1.275 0.000 1.092 106 I HN 0.481 nan 8.210 nan 0.000 0.442 107 R N 0.326 120.645 120.500 -0.301 0.000 2.328 107 R HA -0.003 4.340 4.340 0.004 0.000 0.207 107 R C 2.213 178.531 176.300 0.030 0.000 1.056 107 R CA 0.771 56.861 56.100 -0.016 0.000 1.016 107 R CB -0.435 29.874 30.300 0.015 0.000 0.872 107 R HN 0.450 nan 8.270 nan 0.000 0.471 108 A N 0.606 123.374 122.820 -0.086 0.000 2.024 108 A HA -0.132 4.190 4.320 0.004 0.000 0.220 108 A C 0.335 177.813 177.584 -0.177 0.000 1.164 108 A CA 0.680 52.580 52.037 -0.229 0.000 0.643 108 A CB -0.153 18.529 19.000 -0.529 0.000 0.806 108 A HN 0.294 nan 8.150 nan 0.000 0.451 109 W N -0.118 121.191 121.300 0.015 0.000 2.314 109 W HA 0.393 5.056 4.660 0.004 0.000 0.310 109 W C 0.598 177.198 176.519 0.135 0.000 1.075 109 W CA -0.844 56.554 57.345 0.088 0.000 1.253 109 W CB 1.223 30.746 29.460 0.106 0.000 1.238 109 W HN -0.044 nan 8.180 nan 0.000 0.440 110 V N 3.631 123.719 119.914 0.291 0.000 2.469 110 V HA -0.326 3.797 4.120 0.004 0.000 0.251 110 V C 2.306 178.510 176.094 0.182 0.000 1.064 110 V CA 2.504 64.924 62.300 0.200 0.000 1.066 110 V CB -1.019 30.878 31.823 0.123 0.000 0.667 110 V HN 0.726 nan 8.190 nan 0.000 0.461 111 A N -0.908 122.041 122.820 0.215 0.000 1.978 111 A HA -0.286 4.037 4.320 0.004 0.000 0.220 111 A C 1.931 179.560 177.584 0.076 0.000 1.170 111 A CA 1.890 53.999 52.037 0.120 0.000 0.636 111 A CB -0.848 18.256 19.000 0.173 0.000 0.810 111 A HN 0.763 nan 8.150 nan 0.000 0.448 112 W N 0.600 121.921 121.300 0.036 0.000 2.381 112 W HA -0.158 4.505 4.660 0.005 0.000 0.301 112 W C 2.261 178.753 176.519 -0.045 0.000 1.205 112 W CA 1.870 59.203 57.345 -0.019 0.000 1.285 112 W CB -0.111 29.350 29.460 0.001 0.000 1.133 112 W HN 0.252 nan 8.180 nan 0.000 0.521 113 R N 0.158 120.714 120.500 0.093 0.000 2.081 113 R HA -0.169 4.173 4.340 0.004 0.000 0.235 113 R C 2.008 178.169 176.300 -0.231 0.000 1.131 113 R CA 1.922 57.972 56.100 -0.083 0.000 0.960 113 R CB -0.690 29.666 30.300 0.093 0.000 0.856 113 R HN 0.175 nan 8.270 nan 0.000 0.436 114 N N 0.158 118.749 118.700 -0.181 0.000 2.171 114 N HA -0.101 4.642 4.740 0.004 0.000 0.184 114 N C 1.328 176.622 175.510 -0.360 0.000 1.021 114 N CA 1.200 54.112 53.050 -0.229 0.000 0.854 114 N CB 0.031 38.404 38.487 -0.190 0.000 0.994 114 N HN 0.222 nan 8.380 nan 0.000 0.426 115 R N -0.905 119.307 120.500 -0.479 0.000 2.373 115 R HA 0.344 4.686 4.340 0.004 0.000 0.221 115 R C 1.099 177.110 176.300 -0.481 0.000 0.893 115 R CA 0.148 55.860 56.100 -0.647 0.000 1.049 115 R CB -0.225 29.261 30.300 -1.356 0.000 1.119 115 R HN 0.245 nan 8.270 nan 0.000 0.535 116 c N 0.213 118.465 118.600 -0.579 0.000 2.878 116 c HA 0.190 4.763 4.570 0.004 0.000 0.490 116 c C 1.215 174.831 174.090 -0.790 0.000 1.339 116 c CA -0.390 55.570 56.329 -0.615 0.000 2.353 116 c CB 0.104 42.137 42.510 -0.795 0.000 3.174 116 c HN 0.414 nan 8.230 nan 0.000 0.569 117 Q N 2.061 121.121 119.800 -1.234 0.000 2.286 117 Q HA -0.008 4.335 4.340 0.004 0.000 0.290 117 Q C -0.015 175.733 176.000 -0.421 0.000 1.049 117 Q CA 0.950 56.143 55.803 -1.016 0.000 0.923 117 Q CB -0.079 28.110 28.738 -0.916 0.000 1.183 117 Q HN 0.667 nan 8.270 nan 0.000 0.383 118 N N 1.521 120.082 118.700 -0.232 0.000 2.708 118 N HA -0.242 4.500 4.740 0.004 0.000 0.251 118 N C -0.987 174.464 175.510 -0.099 0.000 1.123 118 N CA 0.868 53.849 53.050 -0.114 0.000 0.739 118 N CB -0.418 38.013 38.487 -0.095 0.000 1.113 118 N HN 0.555 nan 8.380 nan 0.000 0.561 119 R N 0.093 120.527 120.500 -0.111 0.000 2.856 119 R HA 0.311 4.654 4.340 0.004 0.000 0.258 119 R C -0.622 175.676 176.300 -0.004 0.000 1.066 119 R CA -0.868 55.197 56.100 -0.060 0.000 1.045 119 R CB 0.669 30.928 30.300 -0.068 0.000 1.178 119 R HN -0.031 nan 8.270 nan 0.000 0.499 120 D N 1.780 122.189 120.400 0.016 0.000 2.374 120 D HA 0.051 4.693 4.640 0.004 0.000 0.240 120 D C 0.736 177.085 176.300 0.081 0.000 1.229 120 D CA -0.180 53.841 54.000 0.036 0.000 0.895 120 D CB 1.075 41.884 40.800 0.014 0.000 1.046 120 D HN 0.373 nan 8.370 nan 0.000 0.498 121 V N 1.972 121.970 119.914 0.140 0.000 3.633 121 V HA 0.186 4.308 4.120 0.004 0.000 0.283 121 V C 1.961 178.205 176.094 0.251 0.000 1.305 121 V CA -0.020 62.459 62.300 0.298 0.000 1.153 121 V CB -0.506 31.513 31.823 0.328 0.000 0.950 121 V HN 0.285 nan 8.190 nan 0.000 0.432 122 R N 1.880 122.449 120.500 0.114 0.000 2.103 122 R HA -0.236 4.107 4.340 0.004 0.000 0.242 122 R C 2.473 178.798 176.300 0.041 0.000 1.142 122 R CA 2.324 58.472 56.100 0.080 0.000 0.960 122 R CB -0.485 29.840 30.300 0.041 0.000 0.858 122 R HN 0.879 nan 8.270 nan 0.000 0.439 123 Q N -0.274 119.491 119.800 -0.059 0.000 2.197 123 Q HA -0.239 4.104 4.340 0.004 0.000 0.207 123 Q C 1.214 177.126 176.000 -0.148 0.000 0.984 123 Q CA 1.809 57.519 55.803 -0.155 0.000 0.869 123 Q CB -0.526 28.037 28.738 -0.292 0.000 0.906 123 Q HN 0.445 nan 8.270 nan 0.000 0.426 124 Y N 1.027 121.376 120.300 0.080 0.000 2.421 124 Y HA -0.073 4.479 4.550 0.003 0.000 0.292 124 Y C 2.234 178.171 175.900 0.062 0.000 1.136 124 Y CA 1.177 59.334 58.100 0.094 0.000 1.255 124 Y CB 0.243 38.784 38.460 0.135 0.000 0.991 124 Y HN 0.260 nan 8.280 nan 0.000 0.552 125 V N -4.065 115.953 119.914 0.174 0.000 3.477 125 V HA 0.208 4.331 4.120 0.004 0.000 0.297 125 V C 0.383 176.512 176.094 0.060 0.000 1.433 125 V CA -0.381 61.983 62.300 0.107 0.000 1.052 125 V CB -0.111 31.779 31.823 0.111 0.000 0.895 125 V HN -0.075 nan 8.190 nan 0.000 0.438 126 Q N 2.130 121.956 119.800 0.044 0.000 2.263 126 Q HA 0.333 4.675 4.340 0.004 0.000 0.289 126 Q C 1.460 177.470 176.000 0.016 0.000 1.061 126 Q CA 1.505 57.322 55.803 0.023 0.000 0.927 126 Q CB 0.380 29.122 28.738 0.006 0.000 1.154 126 Q HN 1.045 nan 8.270 nan 0.000 0.378 127 G N 2.017 110.826 108.800 0.015 0.000 2.162 127 G HA2 -0.323 3.639 3.960 0.004 0.000 0.260 127 G HA3 -0.323 3.639 3.960 0.004 0.000 0.260 127 G C 0.759 175.665 174.900 0.010 0.000 0.976 127 G CA 0.228 45.335 45.100 0.011 0.000 0.655 127 G HN 0.669 nan 8.290 nan 0.000 0.533 128 c N 0.567 119.176 118.600 0.015 0.000 2.618 128 c HA 0.532 5.105 4.570 0.004 0.000 0.264 128 c C 2.293 176.390 174.090 0.010 0.000 1.334 128 c CA 0.569 56.904 56.329 0.010 0.000 1.731 128 c CB -0.964 41.552 42.510 0.011 0.000 1.852 128 c HN 2.080 nan 8.230 nan 0.000 0.566 129 G N 1.301 110.109 108.800 0.014 0.000 2.198 129 G HA2 -0.144 3.819 3.960 0.004 0.000 0.257 129 G HA3 -0.144 3.819 3.960 0.004 0.000 0.257 129 G C -0.025 174.884 174.900 0.015 0.000 1.042 129 G CA 0.604 45.712 45.100 0.013 0.000 0.791 129 G HN 0.948 nan 8.290 nan 0.000 0.502 130 V N 0.000 119.926 119.914 0.021 0.000 2.409 130 V HA 0.000 4.123 4.120 0.004 0.000 0.244 130 V CA 0.000 62.315 62.300 0.025 0.000 1.235 130 V CB 0.000 31.839 31.823 0.027 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556