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 1e79_1_H DATA FIRST_RESID 15 DATA SEQUENCE QMSFTFASPT QVFFNSANVR QVDVPTQTGA FGILAAHVPT LQVLRPGLVV DATA SEQUENCE VHAEDGTTSK YFVSSGSVTV NADSSVQLLA EEAVTLDMLD LGAAKANLEK DATA SEQUENCE AQSELLGAAD EATRAEIQIR IEANEALVKA L 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 15 Q HA 0.000 nan 4.340 nan 0.000 0.214 15 Q C 0.000 176.019 176.000 0.032 0.000 1.003 15 Q CA 0.000 55.819 55.803 0.027 0.000 1.022 15 Q CB 0.000 28.757 28.738 0.031 0.000 1.108 16 M N 0.213 119.835 119.600 0.037 0.000 2.393 16 M HA 0.710 5.190 4.480 0.000 0.000 0.316 16 M C -0.633 175.716 176.300 0.083 0.000 1.087 16 M CA -0.822 54.507 55.300 0.049 0.000 0.937 16 M CB 2.317 34.934 32.600 0.029 0.000 1.668 16 M HN 0.603 nan 8.290 nan 0.000 0.438 17 S N 2.707 118.463 115.700 0.094 0.000 2.400 17 S HA 0.489 4.959 4.470 0.000 0.000 0.295 17 S C -0.947 173.764 174.600 0.184 0.000 1.113 17 S CA -0.567 57.704 58.200 0.118 0.000 1.064 17 S CB 0.012 63.261 63.200 0.083 0.000 0.990 17 S HN 0.606 nan 8.310 nan 0.000 0.502 18 F N 3.449 123.410 119.950 0.019 0.000 2.415 18 F HA 0.565 5.092 4.527 0.000 0.000 0.348 18 F C -0.220 175.637 175.800 0.095 0.000 1.119 18 F CA -0.643 57.361 58.000 0.007 0.000 1.069 18 F CB 1.525 40.468 39.000 -0.095 0.000 1.124 18 F HN 0.559 nan 8.300 nan 0.000 0.472 19 T N 7.939 122.240 114.554 -0.421 0.000 2.786 19 T HA 0.415 4.765 4.350 0.000 0.000 0.283 19 T C -1.681 172.688 174.700 -0.552 0.000 0.992 19 T CA -0.269 61.609 62.100 -0.370 0.000 0.954 19 T CB 0.498 69.295 68.868 -0.117 0.000 0.934 19 T HN 0.389 nan 8.240 nan 0.000 0.440 20 F N 3.597 123.193 119.950 -0.590 0.000 2.536 20 F HA 0.797 5.324 4.527 0.000 0.000 0.322 20 F C -0.800 174.993 175.800 -0.011 0.000 1.144 20 F CA -1.304 56.487 58.000 -0.347 0.000 0.924 20 F CB 0.623 39.398 39.000 -0.375 0.000 1.181 20 F HN 0.740 nan 8.300 nan 0.000 0.438 21 A N 3.229 125.989 122.820 -0.100 0.000 2.586 21 A HA 0.772 5.092 4.320 0.000 0.000 0.290 21 A C -1.325 176.209 177.584 -0.084 0.000 1.086 21 A CA -0.197 51.706 52.037 -0.222 0.000 0.665 21 A CB 1.195 20.088 19.000 -0.178 0.000 1.279 21 A HN 1.229 nan 8.150 nan 0.000 0.423 22 S N -0.158 115.477 115.700 -0.110 0.000 2.648 22 S HA 0.777 5.247 4.470 0.000 0.000 0.305 22 S C -2.174 172.391 174.600 -0.058 0.000 1.094 22 S CA -1.231 56.953 58.200 -0.027 0.000 0.983 22 S CB 1.517 64.727 63.200 0.017 0.000 1.101 22 S HN 0.331 nan 8.310 nan 0.000 0.514 23 P HA -0.113 nan 4.420 nan 0.000 0.218 23 P C 1.199 178.464 177.300 -0.059 0.000 1.154 23 P CA 1.774 64.854 63.100 -0.034 0.000 0.872 23 P CB -0.290 31.401 31.700 -0.014 0.000 0.790 24 T N -2.042 112.472 114.554 -0.067 0.000 2.925 24 T HA -0.001 4.349 4.350 0.000 0.000 0.245 24 T C 0.938 175.544 174.700 -0.156 0.000 1.025 24 T CA 0.521 62.568 62.100 -0.089 0.000 1.149 24 T CB -0.140 68.691 68.868 -0.063 0.000 0.866 24 T HN 0.149 nan 8.240 nan 0.000 0.437 25 Q N 0.889 120.552 119.800 -0.228 0.000 2.301 25 Q HA 0.598 4.938 4.340 0.000 0.000 0.267 25 Q C -1.515 174.148 176.000 -0.562 0.000 1.035 25 Q CA -0.627 54.924 55.803 -0.420 0.000 0.856 25 Q CB 2.150 30.552 28.738 -0.559 0.000 1.337 25 Q HN 0.156 nan 8.270 nan 0.000 0.450 26 V N 4.826 124.372 119.914 -0.613 0.000 2.448 26 V HA 0.392 4.513 4.120 0.000 0.000 0.295 26 V C -0.926 174.738 176.094 -0.717 0.000 1.025 26 V CA -0.177 61.799 62.300 -0.541 0.000 0.859 26 V CB 1.074 32.717 31.823 -0.301 0.000 0.988 26 V HN 0.993 nan 8.190 nan 0.000 0.431 27 F N 5.409 125.088 119.950 -0.452 0.000 2.419 27 F HA 0.518 5.045 4.527 0.000 0.000 0.283 27 F C 0.293 175.654 175.800 -0.732 0.000 1.044 27 F CA 0.124 57.782 58.000 -0.569 0.000 1.376 27 F CB 0.213 38.808 39.000 -0.675 0.000 1.131 27 F HN 0.392 nan 8.300 nan 0.000 0.585 28 F N -0.170 119.765 119.950 -0.026 0.000 2.556 28 F HA 0.403 4.930 4.527 0.000 0.000 0.314 28 F C -0.564 175.159 175.800 -0.129 0.000 1.106 28 F CA -1.106 56.864 58.000 -0.050 0.000 0.911 28 F CB 1.521 40.487 39.000 -0.056 0.000 1.190 28 F HN -0.321 nan 8.300 nan 0.000 0.448 29 N N 0.706 119.463 118.700 0.095 0.000 2.617 29 N HA 0.303 5.043 4.740 0.000 0.000 0.263 29 N C -0.833 174.715 175.510 0.062 0.000 1.074 29 N CA -0.203 52.864 53.050 0.027 0.000 0.841 29 N CB 0.929 39.408 38.487 -0.013 0.000 1.221 29 N HN 0.526 nan 8.380 nan 0.000 0.529 30 S N 0.159 115.895 115.700 0.059 0.000 3.682 30 S HA -0.180 4.290 4.470 0.000 0.000 0.354 30 S C 0.056 174.726 174.600 0.116 0.000 1.034 30 S CA 0.751 58.998 58.200 0.078 0.000 1.084 30 S CB -1.725 61.506 63.200 0.052 0.000 0.903 30 S HN 0.840 nan 8.310 nan 0.000 0.470 31 A N 1.331 124.257 122.820 0.176 0.000 2.327 31 A HA 0.575 4.895 4.320 0.000 0.000 0.283 31 A C 0.426 178.113 177.584 0.172 0.000 1.127 31 A CA -0.606 51.557 52.037 0.211 0.000 0.810 31 A CB 0.327 19.550 19.000 0.371 0.000 1.066 31 A HN 0.415 nan 8.150 nan 0.000 0.492 32 N N 2.170 120.949 118.700 0.131 0.000 2.605 32 N HA 0.238 4.978 4.740 0.000 0.000 0.258 32 N C -0.651 174.903 175.510 0.075 0.000 1.156 32 N CA 0.125 53.230 53.050 0.092 0.000 1.008 32 N CB 0.802 39.333 38.487 0.073 0.000 1.354 32 N HN 0.320 nan 8.380 nan 0.000 0.509 33 V N 2.242 122.185 119.914 0.048 0.000 2.713 33 V HA 0.275 4.395 4.120 0.000 0.000 0.307 33 V C 1.797 177.873 176.094 -0.030 0.000 1.052 33 V CA -0.775 61.518 62.300 -0.013 0.000 0.967 33 V CB 2.110 33.858 31.823 -0.125 0.000 1.019 33 V HN 0.555 nan 8.190 nan 0.000 0.459 34 R N 2.144 122.636 120.500 -0.015 0.000 2.161 34 R HA 0.191 4.531 4.340 0.000 0.000 0.213 34 R C 0.577 176.858 176.300 -0.032 0.000 1.055 34 R CA 0.407 56.498 56.100 -0.015 0.000 0.996 34 R CB 0.516 30.814 30.300 -0.004 0.000 0.901 34 R HN 0.710 nan 8.270 nan 0.000 0.456 35 Q N 0.044 119.827 119.800 -0.029 0.000 2.647 35 Q HA 0.393 4.733 4.340 0.000 0.000 0.283 35 Q C -2.134 173.783 176.000 -0.138 0.000 0.943 35 Q CA -0.719 55.069 55.803 -0.025 0.000 0.813 35 Q CB 2.735 31.536 28.738 0.105 0.000 1.477 35 Q HN 0.044 nan 8.270 nan 0.000 0.393 36 V N 1.889 121.646 119.914 -0.262 0.000 2.808 36 V HA 0.454 4.574 4.120 0.000 0.000 0.308 36 V C -1.445 174.474 176.094 -0.292 0.000 1.099 36 V CA -0.861 61.171 62.300 -0.447 0.000 0.920 36 V CB 2.171 33.469 31.823 -0.875 0.000 1.014 36 V HN 0.730 nan 8.190 nan 0.000 0.425 37 D N 3.007 123.243 120.400 -0.272 0.000 2.381 37 D HA 0.585 5.225 4.640 0.000 0.000 0.235 37 D C -0.832 175.361 176.300 -0.178 0.000 1.068 37 D CA -0.076 53.825 54.000 -0.165 0.000 0.832 37 D CB 2.500 43.232 40.800 -0.113 0.000 1.101 37 D HN 0.266 nan 8.370 nan 0.000 0.515 38 V N 3.785 123.621 119.914 -0.131 0.000 2.656 38 V HA 0.354 4.474 4.120 0.000 0.000 0.307 38 V C -2.381 173.674 176.094 -0.065 0.000 1.051 38 V CA -1.873 60.347 62.300 -0.133 0.000 0.893 38 V CB 2.391 34.122 31.823 -0.153 0.000 0.999 38 V HN 0.339 nan 8.190 nan 0.000 0.426 39 P HA 0.274 nan 4.420 nan 0.000 0.280 39 P C -0.403 176.872 177.300 -0.042 0.000 1.300 39 P CA 0.212 63.277 63.100 -0.058 0.000 0.785 39 P CB 0.967 32.602 31.700 -0.107 0.000 0.874 40 T N 1.580 116.138 114.554 0.007 0.000 2.938 40 T HA 0.139 4.489 4.350 0.000 0.000 0.285 40 T C 1.347 176.053 174.700 0.010 0.000 1.028 40 T CA -0.441 61.650 62.100 -0.015 0.000 1.005 40 T CB 0.846 69.679 68.868 -0.058 0.000 1.157 40 T HN 0.175 nan 8.240 nan 0.000 0.550 41 Q N 0.636 120.431 119.800 -0.009 0.000 2.234 41 Q HA -0.018 4.323 4.340 0.000 0.000 0.206 41 Q C 0.504 176.528 176.000 0.039 0.000 0.980 41 Q CA 1.217 57.024 55.803 0.007 0.000 0.869 41 Q CB -0.201 28.533 28.738 -0.006 0.000 0.912 41 Q HN 0.618 nan 8.270 nan 0.000 0.436 42 T N 0.617 115.219 114.554 0.079 0.000 3.390 42 T HA 0.518 4.868 4.350 0.000 0.000 0.351 42 T C 0.293 175.135 174.700 0.237 0.000 1.759 42 T CA 0.177 62.363 62.100 0.144 0.000 1.561 42 T CB 0.722 69.691 68.868 0.168 0.000 1.011 42 T HN 0.468 nan 8.240 nan 0.000 0.689 43 G N 1.577 110.458 108.800 0.136 0.000 2.484 43 G HA2 0.232 4.192 3.960 0.000 0.000 0.225 43 G HA3 0.232 4.192 3.960 0.000 0.000 0.225 43 G C -0.439 174.537 174.900 0.127 0.000 1.250 43 G CA -0.314 44.844 45.100 0.098 0.000 0.926 43 G HN 1.235 nan 8.290 nan 0.000 0.581 44 A N -1.164 121.708 122.820 0.086 0.000 2.815 44 A HA 0.699 5.019 4.320 0.000 0.000 0.318 44 A C -0.384 177.248 177.584 0.081 0.000 1.186 44 A CA -0.329 51.760 52.037 0.087 0.000 0.754 44 A CB 0.116 19.120 19.000 0.008 0.000 1.151 44 A HN 1.240 nan 8.150 nan 0.000 0.452 45 F N 0.864 120.775 119.950 -0.066 0.000 2.563 45 F HA 0.384 4.912 4.527 0.000 0.000 0.363 45 F C 1.397 177.136 175.800 -0.101 0.000 1.123 45 F CA 0.966 58.923 58.000 -0.071 0.000 1.307 45 F CB 1.051 39.995 39.000 -0.094 0.000 1.115 45 F HN 0.509 nan 8.300 nan 0.000 0.592 46 G N 4.531 113.353 108.800 0.037 0.000 2.873 46 G HA2 0.537 4.497 3.960 0.000 0.000 0.340 46 G HA3 0.537 4.497 3.960 0.000 0.000 0.340 46 G C -0.763 174.123 174.900 -0.022 0.000 1.171 46 G CA -0.504 44.590 45.100 -0.011 0.000 1.113 46 G HN 0.438 nan 8.290 nan 0.000 0.471 47 I N 2.083 122.581 120.570 -0.120 0.000 2.598 47 I HA 0.157 4.327 4.170 0.000 0.000 0.284 47 I C 0.275 176.342 176.117 -0.084 0.000 1.140 47 I CA -0.195 60.997 61.300 -0.181 0.000 1.420 47 I CB 1.042 38.883 38.000 -0.266 0.000 1.387 47 I HN 0.271 nan 8.210 nan 0.000 0.553 48 L N 6.229 127.465 121.223 0.021 0.000 2.334 48 L HA 0.651 4.991 4.340 0.000 0.000 0.270 48 L C 1.390 178.271 176.870 0.018 0.000 1.018 48 L CA -0.067 54.783 54.840 0.016 0.000 0.811 48 L CB 1.537 43.621 42.059 0.040 0.000 1.271 48 L HN 0.700 nan 8.230 nan 0.000 0.443 49 A N 3.080 125.899 122.820 -0.003 0.000 2.067 49 A HA 0.023 4.343 4.320 0.000 0.000 0.224 49 A C 0.954 178.555 177.584 0.028 0.000 1.172 49 A CA 1.871 53.911 52.037 0.005 0.000 0.662 49 A CB -0.965 18.036 19.000 0.002 0.000 0.814 49 A HN 1.071 nan 8.150 nan 0.000 0.468 50 A N -0.840 122.005 122.820 0.042 0.000 2.815 50 A HA 0.564 4.884 4.320 0.000 0.000 0.318 50 A C -0.498 177.135 177.584 0.081 0.000 1.186 50 A CA -0.399 51.667 52.037 0.049 0.000 0.754 50 A CB 0.333 19.345 19.000 0.021 0.000 1.151 50 A HN 0.469 nan 8.150 nan 0.000 0.452 51 H N 1.924 120.994 119.070 -0.000 0.000 2.679 51 H HA 0.599 5.155 4.556 0.000 0.000 0.367 51 H C -0.285 175.052 175.328 0.015 0.000 1.162 51 H CA -0.179 55.875 56.048 0.009 0.000 1.181 51 H CB 2.238 32.008 29.762 0.014 0.000 1.693 51 H HN 0.654 nan 8.280 nan 0.000 0.538 52 V N 2.311 122.116 119.914 -0.181 0.000 2.740 52 V HA 0.250 4.371 4.120 0.000 0.000 0.303 52 V C -2.429 173.800 176.094 0.224 0.000 1.054 52 V CA -1.451 60.847 62.300 -0.003 0.000 1.106 52 V CB -0.109 31.651 31.823 -0.105 0.000 0.957 52 V HN 0.611 nan 8.190 nan 0.000 0.486 53 P HA 0.273 nan 4.420 nan 0.000 0.264 53 P C -0.186 177.173 177.300 0.099 0.000 1.179 53 P CA 0.616 63.776 63.100 0.101 0.000 0.763 53 P CB 0.230 31.962 31.700 0.052 0.000 0.806 54 T N 1.383 115.969 114.554 0.055 0.000 2.775 54 T HA 0.533 4.883 4.350 0.000 0.000 0.320 54 T C -1.072 173.599 174.700 -0.049 0.000 1.597 54 T CA -0.734 61.371 62.100 0.008 0.000 1.022 54 T CB 0.681 69.559 68.868 0.017 0.000 1.485 54 T HN 0.142 nan 8.240 nan 0.000 0.494 55 L N 1.168 122.344 121.223 -0.079 0.000 2.410 55 L HA 0.744 5.084 4.340 0.000 0.000 0.270 55 L C -0.722 176.063 176.870 -0.142 0.000 0.983 55 L CA -0.768 54.018 54.840 -0.089 0.000 0.822 55 L CB 2.228 44.255 42.059 -0.053 0.000 1.285 55 L HN 0.609 nan 8.230 nan 0.000 0.409 56 Q N 1.291 120.999 119.800 -0.153 0.000 2.391 56 Q HA 0.489 4.829 4.340 0.000 0.000 0.279 56 Q C -1.507 174.421 176.000 -0.120 0.000 1.028 56 Q CA -0.646 55.047 55.803 -0.183 0.000 0.836 56 Q CB 3.839 32.376 28.738 -0.335 0.000 1.414 56 Q HN 0.341 nan 8.270 nan 0.000 0.397 57 V N 3.234 123.090 119.914 -0.096 0.000 2.567 57 V HA 0.355 4.475 4.120 0.000 0.000 0.289 57 V C 0.115 176.174 176.094 -0.058 0.000 1.049 57 V CA -0.288 61.977 62.300 -0.059 0.000 0.969 57 V CB 0.988 32.787 31.823 -0.040 0.000 0.995 57 V HN 0.605 nan 8.190 nan 0.000 0.471 58 L N 4.969 126.168 121.223 -0.040 0.000 2.479 58 L HA 0.594 4.934 4.340 0.000 0.000 0.248 58 L C 0.284 177.135 176.870 -0.030 0.000 1.205 58 L CA -0.412 54.404 54.840 -0.041 0.000 0.817 58 L CB 0.400 42.440 42.059 -0.032 0.000 1.162 58 L HN 0.572 nan 8.230 nan 0.000 0.486 59 R N 0.208 120.684 120.500 -0.041 0.000 2.604 59 R HA 0.355 4.695 4.340 0.000 0.000 0.270 59 R C -2.737 173.523 176.300 -0.066 0.000 1.052 59 R CA -1.707 54.374 56.100 -0.032 0.000 0.902 59 R CB 2.320 32.606 30.300 -0.023 0.000 1.233 59 R HN 0.209 nan 8.270 nan 0.000 0.455 60 P HA 0.088 nan 4.420 nan 0.000 0.258 60 P C -0.509 176.680 177.300 -0.184 0.000 1.187 60 P CA 0.478 63.533 63.100 -0.075 0.000 0.767 60 P CB 0.783 32.526 31.700 0.070 0.000 0.770 61 G N 2.462 110.966 108.800 -0.493 0.000 2.562 61 G HA2 0.509 4.469 3.960 0.000 0.000 0.190 61 G HA3 0.509 4.469 3.960 0.000 0.000 0.190 61 G C -1.904 172.580 174.900 -0.693 0.000 1.196 61 G CA -0.529 44.303 45.100 -0.445 0.000 0.986 61 G HN 0.415 nan 8.290 nan 0.000 0.512 62 L N 0.162 121.190 121.223 -0.324 0.000 2.401 62 L HA 0.718 5.058 4.340 0.000 0.000 0.266 62 L C -0.764 176.016 176.870 -0.150 0.000 0.991 62 L CA -1.044 53.673 54.840 -0.205 0.000 0.818 62 L CB 2.579 44.602 42.059 -0.060 0.000 1.321 62 L HN 0.320 nan 8.230 nan 0.000 0.413 63 V N 3.146 122.999 119.914 -0.100 0.000 2.459 63 V HA 0.485 4.605 4.120 0.000 0.000 0.295 63 V C -0.453 175.614 176.094 -0.046 0.000 1.029 63 V CA -0.632 61.579 62.300 -0.147 0.000 0.874 63 V CB 2.091 33.722 31.823 -0.319 0.000 0.985 63 V HN 0.389 nan 8.190 nan 0.000 0.438 64 V N 5.639 125.461 119.914 -0.155 0.000 2.407 64 V HA 0.406 4.526 4.120 0.000 0.000 0.291 64 V C -0.325 175.556 176.094 -0.355 0.000 1.018 64 V CA -0.517 61.662 62.300 -0.201 0.000 0.842 64 V CB 2.030 33.695 31.823 -0.264 0.000 0.996 64 V HN 0.604 nan 8.190 nan 0.000 0.426 65 V N 5.317 125.103 119.914 -0.213 0.000 2.275 65 V HA 0.316 4.437 4.120 0.000 0.000 0.272 65 V C 0.072 176.038 176.094 -0.214 0.000 1.028 65 V CA -0.742 61.394 62.300 -0.273 0.000 0.810 65 V CB 0.471 32.193 31.823 -0.167 0.000 1.043 65 V HN 0.799 nan 8.190 nan 0.000 0.453 66 H N 4.086 123.100 119.070 -0.094 0.000 3.291 66 H HA 0.333 4.889 4.556 0.000 0.000 0.256 66 H C 0.790 176.095 175.328 -0.038 0.000 1.315 66 H CA 0.299 56.317 56.048 -0.049 0.000 1.521 66 H CB 0.387 30.111 29.762 -0.064 0.000 1.621 66 H HN 0.747 nan 8.280 nan 0.000 0.498 67 A N 2.628 125.510 122.820 0.104 0.000 2.387 67 A HA -0.038 4.282 4.320 0.000 0.000 0.251 67 A C 1.680 179.317 177.584 0.088 0.000 1.113 67 A CA -0.197 51.902 52.037 0.103 0.000 0.794 67 A CB 0.347 19.439 19.000 0.153 0.000 1.069 67 A HN 0.679 nan 8.150 nan 0.000 0.506 68 E N -0.240 120.011 120.200 0.085 0.000 2.333 68 E HA -0.140 4.210 4.350 0.000 0.000 0.198 68 E C -0.120 176.514 176.600 0.058 0.000 1.007 68 E CA 1.513 57.952 56.400 0.065 0.000 0.845 68 E CB 0.028 29.769 29.700 0.069 0.000 0.766 68 E HN 0.648 nan 8.360 nan 0.000 0.507 69 D N -1.418 119.023 120.400 0.069 0.000 2.861 69 D HA 0.277 4.917 4.640 0.000 0.000 0.357 69 D C 0.726 177.061 176.300 0.059 0.000 1.250 69 D CA 0.132 54.167 54.000 0.058 0.000 0.802 69 D CB -0.183 40.652 40.800 0.058 0.000 1.141 69 D HN 0.144 nan 8.370 nan 0.000 0.489 70 G N 1.154 109.988 108.800 0.057 0.000 2.509 70 G HA2 -0.310 3.650 3.960 0.000 0.000 0.259 70 G HA3 -0.310 3.650 3.960 0.000 0.000 0.259 70 G C 0.273 175.219 174.900 0.077 0.000 1.169 70 G CA -0.117 45.017 45.100 0.057 0.000 0.953 70 G HN 0.572 nan 8.290 nan 0.000 0.563 71 T N 2.466 117.058 114.554 0.063 0.000 2.432 71 T HA 0.190 4.540 4.350 0.000 0.000 0.194 71 T C 1.123 175.868 174.700 0.076 0.000 1.205 71 T CA 1.453 63.591 62.100 0.063 0.000 3.771 71 T CB -1.226 67.669 68.868 0.046 0.000 0.650 71 T HN 0.943 nan 8.240 nan 0.000 0.228 72 T N 3.503 118.112 114.554 0.091 0.000 2.855 72 T HA 0.261 4.611 4.350 0.000 0.000 0.322 72 T C 0.941 175.671 174.700 0.051 0.000 1.088 72 T CA -0.499 61.648 62.100 0.079 0.000 1.104 72 T CB 0.389 69.289 68.868 0.053 0.000 0.996 72 T HN 0.708 nan 8.240 nan 0.000 0.549 73 S N 1.156 116.904 115.700 0.080 0.000 2.509 73 S HA 0.617 5.088 4.470 0.000 0.000 0.297 73 S C -0.664 173.909 174.600 -0.045 0.000 1.118 73 S CA -1.090 57.130 58.200 0.033 0.000 1.074 73 S CB 1.484 64.794 63.200 0.183 0.000 1.038 73 S HN 0.563 nan 8.310 nan 0.000 0.498 74 K N 1.019 121.256 120.400 -0.271 0.000 2.166 74 K HA 0.661 4.981 4.320 0.000 0.000 0.245 74 K C -1.607 174.658 176.600 -0.558 0.000 0.967 74 K CA -0.634 55.524 56.287 -0.214 0.000 0.863 74 K CB 1.243 33.682 32.500 -0.101 0.000 1.107 74 K HN 0.722 nan 8.250 nan 0.000 0.436 75 Y N -0.121 120.196 120.300 0.029 0.000 2.609 75 Y HA 0.393 4.943 4.550 0.000 0.000 0.336 75 Y C -1.158 174.803 175.900 0.102 0.000 1.129 75 Y CA -0.994 57.135 58.100 0.048 0.000 1.040 75 Y CB 1.226 39.713 38.460 0.045 0.000 1.310 75 Y HN 0.430 nan 8.280 nan 0.000 0.460 76 F N 1.708 121.760 119.950 0.170 0.000 2.495 76 F HA 0.822 5.349 4.527 0.000 0.000 0.327 76 F C -1.280 174.609 175.800 0.148 0.000 1.103 76 F CA -0.940 57.130 58.000 0.117 0.000 0.949 76 F CB 1.104 40.149 39.000 0.076 0.000 1.142 76 F HN 0.230 nan 8.300 nan 0.000 0.457 77 V N 4.925 124.650 119.914 -0.315 0.000 2.680 77 V HA 0.254 4.374 4.120 0.000 0.000 0.309 77 V C 0.314 176.330 176.094 -0.129 0.000 1.052 77 V CA 0.095 62.358 62.300 -0.062 0.000 0.908 77 V CB 1.809 33.605 31.823 -0.044 0.000 1.001 77 V HN 0.903 nan 8.190 nan 0.000 0.431 78 S N 2.246 118.010 115.700 0.106 0.000 2.421 78 S HA 0.198 4.668 4.470 0.000 0.000 0.224 78 S C 0.629 175.263 174.600 0.056 0.000 1.035 78 S CA 0.648 58.929 58.200 0.135 0.000 0.953 78 S CB 0.153 63.457 63.200 0.173 0.000 0.810 78 S HN 1.422 nan 8.310 nan 0.000 0.497 79 S N -1.852 113.876 115.700 0.046 0.000 2.631 79 S HA 0.641 5.111 4.470 0.000 0.000 0.267 79 S C 0.092 174.717 174.600 0.040 0.000 1.096 79 S CA -0.372 57.845 58.200 0.028 0.000 0.911 79 S CB 0.368 63.588 63.200 0.033 0.000 1.175 79 S HN 1.836 nan 8.310 nan 0.000 0.478 80 G N 0.589 109.406 108.800 0.028 0.000 2.250 80 G HA2 0.459 4.419 3.960 0.000 0.000 0.189 80 G HA3 0.459 4.419 3.960 0.000 0.000 0.189 80 G C -0.387 174.521 174.900 0.014 0.000 1.298 80 G CA 0.537 45.657 45.100 0.033 0.000 1.246 80 G HN 2.415 nan 8.290 nan 0.000 0.513 81 S N -1.950 113.762 115.700 0.020 0.000 2.607 81 S HA 0.857 5.327 4.470 0.000 0.000 0.273 81 S C -1.313 173.288 174.600 0.002 0.000 1.148 81 S CA 0.072 58.270 58.200 -0.002 0.000 0.833 81 S CB 1.906 65.104 63.200 -0.003 0.000 1.130 81 S HN 2.242 nan 8.310 nan 0.000 0.470 82 V N 0.711 120.608 119.914 -0.027 0.000 2.971 82 V HA 0.858 4.978 4.120 0.000 0.000 0.309 82 V C -1.455 174.616 176.094 -0.039 0.000 1.130 82 V CA 0.014 62.299 62.300 -0.024 0.000 0.964 82 V CB 2.185 33.970 31.823 -0.064 0.000 1.029 82 V HN 1.230 nan 8.190 nan 0.000 0.427 83 T N 4.873 119.421 114.554 -0.010 0.000 2.952 83 T HA 0.593 4.943 4.350 0.000 0.000 0.305 83 T C -1.008 173.691 174.700 -0.003 0.000 1.064 83 T CA -0.444 61.647 62.100 -0.015 0.000 1.008 83 T CB 1.590 70.459 68.868 0.001 0.000 1.078 83 T HN 1.117 nan 8.240 nan 0.000 0.459 84 V N 1.425 121.330 119.914 -0.016 0.000 2.443 84 V HA 0.667 4.787 4.120 0.000 0.000 0.293 84 V C -0.382 175.729 176.094 0.029 0.000 1.021 84 V CA -0.926 61.376 62.300 0.003 0.000 0.848 84 V CB 1.356 33.160 31.823 -0.031 0.000 0.998 84 V HN 0.793 nan 8.190 nan 0.000 0.424 85 N N 2.904 121.626 118.700 0.036 0.000 2.530 85 N HA 0.590 5.330 4.740 0.000 0.000 0.283 85 N C 1.413 176.947 175.510 0.040 0.000 1.238 85 N CA -0.086 52.984 53.050 0.034 0.000 0.971 85 N CB 2.128 40.632 38.487 0.029 0.000 1.195 85 N HN 0.739 nan 8.380 nan 0.000 0.583 86 A N 0.291 123.130 122.820 0.031 0.000 1.892 86 A HA -0.158 4.162 4.320 0.000 0.000 0.218 86 A C 0.609 178.211 177.584 0.030 0.000 1.188 86 A CA 1.519 53.573 52.037 0.029 0.000 0.631 86 A CB -0.822 18.191 19.000 0.021 0.000 0.822 86 A HN 0.830 nan 8.150 nan 0.000 0.447 87 D N -0.378 120.040 120.400 0.029 0.000 2.360 87 D HA 0.154 4.794 4.640 0.000 0.000 0.242 87 D C -0.198 176.125 176.300 0.038 0.000 1.184 87 D CA 0.066 54.084 54.000 0.030 0.000 0.930 87 D CB 0.598 41.415 40.800 0.028 0.000 1.161 87 D HN 0.039 nan 8.370 nan 0.000 0.447 88 S N -0.243 115.480 115.700 0.038 0.000 3.120 88 S HA 0.062 4.532 4.470 0.000 0.000 0.259 88 S C 0.462 175.093 174.600 0.052 0.000 1.191 88 S CA -0.470 57.756 58.200 0.044 0.000 1.257 88 S CB -0.975 62.248 63.200 0.038 0.000 0.964 88 S HN 0.533 nan 8.310 nan 0.000 0.473 89 S N 0.565 116.298 115.700 0.054 0.000 2.462 89 S HA 0.704 5.174 4.470 0.000 0.000 0.294 89 S C -0.398 174.249 174.600 0.077 0.000 1.144 89 S CA -0.649 57.591 58.200 0.067 0.000 1.088 89 S CB 1.326 64.557 63.200 0.053 0.000 1.009 89 S HN 0.049 nan 8.310 nan 0.000 0.484 90 V N 3.992 123.982 119.914 0.126 0.000 2.735 90 V HA 0.650 4.770 4.120 0.000 0.000 0.310 90 V C -0.987 175.230 176.094 0.206 0.000 1.061 90 V CA -0.721 61.677 62.300 0.164 0.000 0.913 90 V CB 1.928 33.863 31.823 0.187 0.000 1.005 90 V HN 0.999 nan 8.190 nan 0.000 0.428 91 Q N 3.990 123.878 119.800 0.147 0.000 2.274 91 Q HA 0.598 4.938 4.340 0.000 0.000 0.268 91 Q C -1.755 174.310 176.000 0.108 0.000 1.015 91 Q CA -0.777 55.073 55.803 0.079 0.000 0.775 91 Q CB 2.686 31.445 28.738 0.034 0.000 1.256 91 Q HN 0.580 nan 8.270 nan 0.000 0.442 92 L N 3.781 125.080 121.223 0.126 0.000 2.296 92 L HA 0.535 4.875 4.340 0.000 0.000 0.286 92 L C -1.503 175.513 176.870 0.243 0.000 1.023 92 L CA -0.490 54.454 54.840 0.173 0.000 0.812 92 L CB 1.133 43.280 42.059 0.148 0.000 1.223 92 L HN 0.704 nan 8.230 nan 0.000 0.421 93 L N 6.046 127.369 121.223 0.168 0.000 2.377 93 L HA 0.737 5.077 4.340 0.000 0.000 0.270 93 L C -0.313 176.644 176.870 0.145 0.000 0.991 93 L CA -0.608 54.321 54.840 0.148 0.000 0.851 93 L CB 1.533 43.635 42.059 0.071 0.000 1.218 93 L HN 0.735 nan 8.230 nan 0.000 0.420 94 A N 1.777 124.717 122.820 0.200 0.000 2.317 94 A HA 0.346 4.666 4.320 0.000 0.000 0.327 94 A C 0.953 178.607 177.584 0.118 0.000 1.178 94 A CA -0.473 51.666 52.037 0.171 0.000 0.817 94 A CB 1.248 20.407 19.000 0.266 0.000 1.189 94 A HN 0.890 nan 8.150 nan 0.000 0.489 95 E N 1.468 121.721 120.200 0.089 0.000 2.171 95 E HA -0.148 4.202 4.350 0.000 0.000 0.197 95 E C -0.113 176.537 176.600 0.082 0.000 0.997 95 E CA 1.444 57.886 56.400 0.069 0.000 0.810 95 E CB 0.125 29.860 29.700 0.058 0.000 0.738 95 E HN 0.729 nan 8.360 nan 0.000 0.467 96 E N -1.017 119.254 120.200 0.118 0.000 2.311 96 E HA 0.510 4.860 4.350 0.000 0.000 0.281 96 E C -1.774 174.954 176.600 0.213 0.000 0.905 96 E CA -0.399 56.088 56.400 0.144 0.000 0.778 96 E CB 2.099 31.876 29.700 0.129 0.000 1.240 96 E HN 0.132 nan 8.360 nan 0.000 0.410 97 A N 2.183 125.158 122.820 0.257 0.000 2.375 97 A HA 0.674 4.994 4.320 0.000 0.000 0.295 97 A C -0.685 177.116 177.584 0.362 0.000 1.066 97 A CA -0.673 51.560 52.037 0.327 0.000 0.722 97 A CB 1.031 20.239 19.000 0.347 0.000 1.206 97 A HN 0.344 nan 8.150 nan 0.000 0.435 98 V N 0.103 120.215 119.914 0.329 0.000 2.962 98 V HA 0.917 5.037 4.120 0.000 0.000 0.313 98 V C 0.131 176.366 176.094 0.234 0.000 1.099 98 V CA -0.223 62.250 62.300 0.289 0.000 0.971 98 V CB 1.333 33.277 31.823 0.201 0.000 1.028 98 V HN 1.274 nan 8.190 nan 0.000 0.430 99 T N 0.673 115.325 114.554 0.163 0.000 2.913 99 T HA 0.435 4.785 4.350 0.000 0.000 0.297 99 T C 1.151 175.873 174.700 0.036 0.000 1.029 99 T CA -0.280 61.837 62.100 0.029 0.000 1.104 99 T CB 0.882 69.724 68.868 -0.043 0.000 0.964 99 T HN 0.697 nan 8.240 nan 0.000 0.532 100 L N 1.039 122.269 121.223 0.011 0.000 2.129 100 L HA -0.116 4.224 4.340 0.000 0.000 0.212 100 L C 2.795 179.656 176.870 -0.015 0.000 1.087 100 L CA 1.534 56.376 54.840 0.003 0.000 0.757 100 L CB -0.766 41.297 42.059 0.006 0.000 0.896 100 L HN 0.847 nan 8.230 nan 0.000 0.434 101 D N 1.377 121.767 120.400 -0.016 0.000 2.292 101 D HA -0.230 4.410 4.640 0.000 0.000 0.205 101 D C 1.604 177.902 176.300 -0.004 0.000 0.994 101 D CA 1.603 55.597 54.000 -0.011 0.000 0.897 101 D CB 0.104 40.899 40.800 -0.008 0.000 0.907 101 D HN 0.504 nan 8.370 nan 0.000 0.467 102 M N -0.852 118.749 119.600 0.002 0.000 2.685 102 M HA 0.330 4.810 4.480 0.000 0.000 0.355 102 M C -0.651 175.637 176.300 -0.020 0.000 1.197 102 M CA -0.233 55.067 55.300 0.001 0.000 0.947 102 M CB 0.747 33.361 32.600 0.024 0.000 1.346 102 M HN -0.269 nan 8.290 nan 0.000 0.516 103 L N 1.216 122.413 121.223 -0.043 0.000 2.341 103 L HA 0.488 4.828 4.340 0.000 0.000 0.278 103 L C -0.563 176.268 176.870 -0.066 0.000 1.005 103 L CA -0.488 54.305 54.840 -0.078 0.000 0.818 103 L CB 2.030 43.999 42.059 -0.149 0.000 1.259 103 L HN 0.195 nan 8.230 nan 0.000 0.418 104 D N 3.782 124.145 120.400 -0.062 0.000 2.347 104 D HA 0.097 4.737 4.640 0.000 0.000 0.235 104 D C 0.857 177.125 176.300 -0.054 0.000 1.149 104 D CA -0.207 53.765 54.000 -0.047 0.000 0.850 104 D CB 1.559 42.339 40.800 -0.034 0.000 1.061 104 D HN 0.559 nan 8.370 nan 0.000 0.487 105 L N 4.117 125.311 121.223 -0.047 0.000 2.012 105 L HA -0.108 4.232 4.340 0.000 0.000 0.210 105 L C 2.299 179.150 176.870 -0.033 0.000 1.073 105 L CA 1.790 56.603 54.840 -0.044 0.000 0.748 105 L CB -0.408 41.633 42.059 -0.030 0.000 0.891 105 L HN 0.608 nan 8.230 nan 0.000 0.431 106 G N -0.702 108.083 108.800 -0.025 0.000 2.556 106 G HA2 -0.399 3.561 3.960 0.000 0.000 0.220 106 G HA3 -0.399 3.561 3.960 0.000 0.000 0.220 106 G C 1.606 176.494 174.900 -0.019 0.000 1.156 106 G CA 1.074 46.163 45.100 -0.018 0.000 0.766 106 G HN 0.596 nan 8.290 nan 0.000 0.583 107 A N 1.201 124.006 122.820 -0.025 0.000 1.858 107 A HA 0.247 4.567 4.320 0.000 0.000 0.216 107 A C 2.913 180.482 177.584 -0.025 0.000 1.190 107 A CA 2.585 54.608 52.037 -0.024 0.000 0.617 107 A CB -1.120 17.863 19.000 -0.028 0.000 0.827 107 A HN 1.059 nan 8.150 nan 0.000 0.443 108 A N 0.086 122.884 122.820 -0.037 0.000 1.896 108 A HA -0.312 4.008 4.320 0.000 0.000 0.220 108 A C 2.086 179.660 177.584 -0.018 0.000 1.206 108 A CA 2.404 54.419 52.037 -0.036 0.000 0.647 108 A CB -0.720 18.247 19.000 -0.055 0.000 0.828 108 A HN 0.598 nan 8.150 nan 0.000 0.455 109 K N -0.593 119.798 120.400 -0.015 0.000 2.000 109 K HA -0.170 4.150 4.320 0.000 0.000 0.218 109 K C 2.320 178.917 176.600 -0.005 0.000 1.053 109 K CA 1.513 57.795 56.287 -0.007 0.000 0.946 109 K CB -0.542 31.954 32.500 -0.007 0.000 0.723 109 K HN 0.472 nan 8.250 nan 0.000 0.446 110 A N 2.031 124.847 122.820 -0.007 0.000 1.997 110 A HA -0.255 4.065 4.320 0.000 0.000 0.221 110 A C 1.805 179.387 177.584 -0.003 0.000 1.172 110 A CA 2.008 54.042 52.037 -0.004 0.000 0.645 110 A CB -0.566 18.430 19.000 -0.006 0.000 0.813 110 A HN 0.315 nan 8.150 nan 0.000 0.454 111 N N -0.447 118.251 118.700 -0.004 0.000 2.207 111 N HA -0.011 4.729 4.740 0.000 0.000 0.182 111 N C 1.724 177.237 175.510 0.004 0.000 1.020 111 N CA 0.942 53.992 53.050 -0.001 0.000 0.858 111 N CB -0.378 38.107 38.487 -0.004 0.000 0.991 111 N HN 0.509 nan 8.380 nan 0.000 0.427 112 L N 1.687 122.913 121.223 0.005 0.000 2.131 112 L HA -0.129 4.211 4.340 0.000 0.000 0.210 112 L C 1.997 178.872 176.870 0.009 0.000 1.092 112 L CA 1.208 56.053 54.840 0.010 0.000 0.759 112 L CB -0.072 41.994 42.059 0.011 0.000 0.903 112 L HN 0.192 nan 8.230 nan 0.000 0.435 113 E N -0.052 120.152 120.200 0.006 0.000 2.007 113 E HA -0.267 4.083 4.350 0.000 0.000 0.194 113 E C 2.099 178.703 176.600 0.006 0.000 0.999 113 E CA 1.452 57.855 56.400 0.005 0.000 0.811 113 E CB -0.056 29.645 29.700 0.003 0.000 0.762 113 E HN 0.444 nan 8.360 nan 0.000 0.450 114 K N 0.754 121.157 120.400 0.005 0.000 2.034 114 K HA -0.240 4.081 4.320 0.000 0.000 0.214 114 K C 2.285 178.890 176.600 0.007 0.000 1.051 114 K CA 1.401 57.691 56.287 0.005 0.000 0.931 114 K CB -0.370 32.133 32.500 0.005 0.000 0.715 114 K HN 0.092 nan 8.250 nan 0.000 0.446 115 A N 1.851 124.676 122.820 0.009 0.000 1.859 115 A HA -0.285 4.035 4.320 0.000 0.000 0.217 115 A C 2.110 179.701 177.584 0.011 0.000 1.198 115 A CA 1.844 53.887 52.037 0.011 0.000 0.629 115 A CB -0.774 18.234 19.000 0.014 0.000 0.830 115 A HN 0.393 nan 8.150 nan 0.000 0.446 116 Q N -0.745 119.061 119.800 0.011 0.000 2.368 116 Q HA -0.128 4.212 4.340 0.000 0.000 0.210 116 Q C 2.274 178.279 176.000 0.008 0.000 0.982 116 Q CA 1.326 57.136 55.803 0.010 0.000 0.884 116 Q CB -0.213 28.531 28.738 0.010 0.000 0.933 116 Q HN 0.666 nan 8.270 nan 0.000 0.460 117 S N 0.356 116.060 115.700 0.007 0.000 2.371 117 S HA -0.115 4.356 4.470 0.000 0.000 0.221 117 S C 1.556 176.160 174.600 0.006 0.000 1.036 117 S CA 0.775 58.979 58.200 0.006 0.000 0.965 117 S CB 0.142 63.346 63.200 0.005 0.000 0.845 117 S HN 0.263 nan 8.310 nan 0.000 0.475 118 E N 1.080 121.284 120.200 0.007 0.000 2.085 118 E HA -0.101 4.249 4.350 0.000 0.000 0.194 118 E C 1.913 178.518 176.600 0.007 0.000 0.994 118 E CA 0.979 57.383 56.400 0.007 0.000 0.801 118 E CB -0.340 29.365 29.700 0.008 0.000 0.743 118 E HN 0.343 nan 8.360 nan 0.000 0.453 119 L N 0.358 121.586 121.223 0.008 0.000 2.043 119 L HA -0.164 4.176 4.340 0.000 0.000 0.212 119 L C 1.819 178.693 176.870 0.007 0.000 1.075 119 L CA 1.591 56.437 54.840 0.009 0.000 0.752 119 L CB -0.271 41.794 42.059 0.010 0.000 0.891 119 L HN 0.193 nan 8.230 nan 0.000 0.432 120 L N -1.019 120.208 121.223 0.007 0.000 2.456 120 L HA -0.064 4.276 4.340 0.000 0.000 0.224 120 L C 1.792 178.665 176.870 0.005 0.000 1.148 120 L CA 0.861 55.704 54.840 0.006 0.000 0.825 120 L CB -0.696 41.367 42.059 0.006 0.000 0.937 120 L HN 0.490 nan 8.230 nan 0.000 0.450 121 G N -1.128 107.675 108.800 0.006 0.000 3.519 121 G HA2 0.463 4.423 3.960 0.000 0.000 0.269 121 G HA3 0.463 4.423 3.960 0.000 0.000 0.269 121 G C 0.145 175.048 174.900 0.005 0.000 1.028 121 G CA 0.357 45.460 45.100 0.005 0.000 0.809 121 G HN 0.230 nan 8.290 nan 0.000 0.521 122 A N -0.175 122.649 122.820 0.006 0.000 2.331 122 A HA 0.809 5.129 4.320 0.000 0.000 0.320 122 A C 0.715 178.302 177.584 0.006 0.000 1.138 122 A CA 0.173 52.213 52.037 0.006 0.000 0.790 122 A CB 1.751 20.755 19.000 0.007 0.000 1.206 122 A HN 0.597 nan 8.150 nan 0.000 0.470 123 A N 1.470 124.293 122.820 0.005 0.000 2.055 123 A HA 0.267 4.587 4.320 0.000 0.000 0.205 123 A C 0.749 178.336 177.584 0.005 0.000 1.235 123 A CA 0.554 52.594 52.037 0.005 0.000 0.822 123 A CB -0.151 18.852 19.000 0.005 0.000 0.903 123 A HN 0.738 nan 8.150 nan 0.000 0.473 124 D N 1.171 121.574 120.400 0.005 0.000 2.426 124 D HA -0.049 4.591 4.640 0.000 0.000 0.261 124 D C 1.076 177.380 176.300 0.006 0.000 1.245 124 D CA 0.346 54.349 54.000 0.006 0.000 0.917 124 D CB 0.562 41.365 40.800 0.006 0.000 1.123 124 D HN 0.530 nan 8.370 nan 0.000 0.508 125 E N 3.682 123.886 120.200 0.006 0.000 2.065 125 E HA -0.324 4.026 4.350 0.000 0.000 0.201 125 E C 1.605 178.209 176.600 0.007 0.000 1.016 125 E CA 1.728 58.132 56.400 0.006 0.000 0.818 125 E CB -0.036 29.668 29.700 0.006 0.000 0.749 125 E HN 0.599 nan 8.360 nan 0.000 0.453 126 A N 0.196 123.020 122.820 0.007 0.000 1.883 126 A HA -0.196 4.124 4.320 0.000 0.000 0.217 126 A C 2.451 180.040 177.584 0.008 0.000 1.186 126 A CA 2.264 54.305 52.037 0.007 0.000 0.624 126 A CB -1.142 17.862 19.000 0.007 0.000 0.822 126 A HN 0.423 nan 8.150 nan 0.000 0.444 127 T N -0.222 114.336 114.554 0.008 0.000 2.684 127 T HA -0.190 4.160 4.350 0.000 0.000 0.267 127 T C 2.047 176.752 174.700 0.009 0.000 1.036 127 T CA 1.685 63.790 62.100 0.008 0.000 1.148 127 T CB -0.291 68.581 68.868 0.007 0.000 0.863 127 T HN 0.516 nan 8.240 nan 0.000 0.436 128 R N 0.888 121.393 120.500 0.009 0.000 2.083 128 R HA -0.054 4.286 4.340 0.000 0.000 0.237 128 R C 2.865 179.172 176.300 0.011 0.000 1.137 128 R CA 1.366 57.471 56.100 0.010 0.000 0.951 128 R CB -0.608 29.697 30.300 0.009 0.000 0.851 128 R HN 0.395 nan 8.270 nan 0.000 0.434 129 A N 1.518 124.345 122.820 0.011 0.000 1.892 129 A HA -0.243 4.077 4.320 0.000 0.000 0.218 129 A C 1.943 179.536 177.584 0.014 0.000 1.188 129 A CA 1.715 53.759 52.037 0.012 0.000 0.631 129 A CB -0.476 18.531 19.000 0.011 0.000 0.822 129 A HN 0.375 nan 8.150 nan 0.000 0.447 130 E N -0.506 119.702 120.200 0.013 0.000 2.153 130 E HA -0.164 4.186 4.350 0.000 0.000 0.194 130 E C 1.866 178.476 176.600 0.016 0.000 0.988 130 E CA 1.130 57.539 56.400 0.015 0.000 0.811 130 E CB -0.207 29.501 29.700 0.013 0.000 0.746 130 E HN 0.618 nan 8.360 nan 0.000 0.466 131 I N 1.079 121.658 120.570 0.015 0.000 2.277 131 I HA -0.200 3.970 4.170 0.000 0.000 0.243 131 I C 2.378 178.505 176.117 0.018 0.000 1.094 131 I CA 1.123 62.432 61.300 0.015 0.000 1.393 131 I CB -1.480 36.527 38.000 0.013 0.000 1.078 131 I HN 0.121 nan 8.210 nan 0.000 0.417 132 Q N 0.912 120.722 119.800 0.017 0.000 2.062 132 Q HA -0.219 4.122 4.340 0.000 0.000 0.209 132 Q C 2.441 178.454 176.000 0.022 0.000 0.996 132 Q CA 1.853 57.667 55.803 0.018 0.000 0.859 132 Q CB -0.468 28.280 28.738 0.016 0.000 0.920 132 Q HN 0.528 nan 8.270 nan 0.000 0.415 133 I N 0.202 120.785 120.570 0.023 0.000 2.194 133 I HA -0.319 3.851 4.170 0.000 0.000 0.246 133 I C 2.756 178.894 176.117 0.034 0.000 1.093 133 I CA 1.334 62.650 61.300 0.027 0.000 1.355 133 I CB -0.359 37.656 38.000 0.026 0.000 1.046 133 I HN 0.180 nan 8.210 nan 0.000 0.413 134 R N 1.243 121.762 120.500 0.031 0.000 2.083 134 R HA -0.171 4.169 4.340 0.000 0.000 0.237 134 R C 2.365 178.687 176.300 0.036 0.000 1.137 134 R CA 1.638 57.758 56.100 0.034 0.000 0.951 134 R CB -0.248 30.068 30.300 0.026 0.000 0.851 134 R HN 0.284 nan 8.270 nan 0.000 0.434 135 I N 0.686 121.274 120.570 0.030 0.000 2.118 135 I HA -0.341 3.829 4.170 0.000 0.000 0.241 135 I C 2.591 178.731 176.117 0.039 0.000 1.070 135 I CA 1.874 63.192 61.300 0.030 0.000 1.327 135 I CB -0.522 37.492 38.000 0.024 0.000 1.034 135 I HN 0.418 nan 8.210 nan 0.000 0.405 136 E N 1.212 121.436 120.200 0.040 0.000 2.070 136 E HA -0.308 4.042 4.350 0.000 0.000 0.197 136 E C 2.204 178.846 176.600 0.070 0.000 1.004 136 E CA 1.704 58.132 56.400 0.047 0.000 0.805 136 E CB -0.074 29.649 29.700 0.040 0.000 0.744 136 E HN 0.505 nan 8.360 nan 0.000 0.451 137 A N 1.518 124.385 122.820 0.078 0.000 1.845 137 A HA -0.230 4.090 4.320 0.000 0.000 0.215 137 A C 2.039 179.701 177.584 0.130 0.000 1.195 137 A CA 1.741 53.851 52.037 0.121 0.000 0.616 137 A CB -0.851 18.215 19.000 0.111 0.000 0.832 137 A HN 0.334 nan 8.150 nan 0.000 0.443 138 N N -0.403 118.343 118.700 0.077 0.000 2.137 138 N HA -0.211 4.529 4.740 0.000 0.000 0.190 138 N C 1.804 177.345 175.510 0.051 0.000 1.017 138 N CA 1.665 54.742 53.050 0.046 0.000 0.859 138 N CB -0.342 38.160 38.487 0.025 0.000 1.002 138 N HN 0.776 nan 8.380 nan 0.000 0.428 139 E N 0.981 121.217 120.200 0.059 0.000 2.058 139 E HA -0.124 4.226 4.350 0.000 0.000 0.194 139 E C 1.803 178.454 176.600 0.085 0.000 0.997 139 E CA 1.227 57.661 56.400 0.057 0.000 0.801 139 E CB -0.094 29.636 29.700 0.048 0.000 0.746 139 E HN 0.313 nan 8.360 nan 0.000 0.450 140 A N 0.665 123.561 122.820 0.127 0.000 2.131 140 A HA -0.142 4.178 4.320 0.000 0.000 0.220 140 A C 2.084 179.849 177.584 0.302 0.000 1.158 140 A CA 0.931 53.084 52.037 0.193 0.000 0.665 140 A CB -0.551 18.572 19.000 0.206 0.000 0.795 140 A HN 0.343 nan 8.150 nan 0.000 0.460 141 L N -0.876 120.456 121.223 0.182 0.000 2.217 141 L HA -0.112 4.228 4.340 0.000 0.000 0.211 141 L C 2.352 179.229 176.870 0.012 0.000 1.107 141 L CA 0.551 55.391 54.840 -0.001 0.000 0.783 141 L CB -0.318 41.656 42.059 -0.143 0.000 0.919 141 L HN 0.254 nan 8.230 nan 0.000 0.442 142 V N -0.666 119.274 119.914 0.043 0.000 2.343 142 V HA -0.269 3.851 4.120 0.000 0.000 0.247 142 V C 2.575 178.698 176.094 0.049 0.000 1.051 142 V CA 1.378 63.696 62.300 0.030 0.000 1.036 142 V CB -0.592 31.249 31.823 0.029 0.000 0.654 142 V HN 0.369 nan 8.190 nan 0.000 0.451 143 K N 0.650 121.100 120.400 0.084 0.000 2.030 143 K HA -0.262 4.058 4.320 0.000 0.000 0.222 143 K C 2.005 178.652 176.600 0.077 0.000 1.056 143 K CA 2.342 58.680 56.287 0.085 0.000 0.957 143 K CB -0.675 31.891 32.500 0.110 0.000 0.727 143 K HN 0.534 nan 8.250 nan 0.000 0.452 144 A N 0.229 123.113 122.820 0.107 0.000 2.308 144 A HA 0.209 4.530 4.320 0.000 0.000 0.217 144 A C 1.164 178.773 177.584 0.043 0.000 1.216 144 A CA -0.084 52.002 52.037 0.080 0.000 0.864 144 A CB 0.139 19.213 19.000 0.123 0.000 0.902 144 A HN 0.096 nan 8.150 nan 0.000 0.499 145 L N 0.000 121.239 121.223 0.026 0.000 2.949 145 L HA 0.000 4.340 4.340 0.000 0.000 0.249 145 L CA 0.000 54.838 54.840 -0.004 0.000 0.813 145 L CB 0.000 42.039 42.059 -0.034 0.000 0.961 145 L HN 0.000 nan 8.230 nan 0.000 0.502