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 2j01_1_Q DATA FIRST_RESID 6 DATA SEQUENCE RMKYRKQQRG RLKGATKGGD YVAFGDYGLV ALEPAWITAQ QIEAARVAMV DATA SEQUENCE RHFRRGGKIF IRIFPDKPYT KKPLEVRMGK GKGNVEGYVA VVKPGRVMFE DATA SEQUENCE VAGVTEEQAM EALRIAGHKL PIKTKIVRRD AYDEAQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.279 176.300 -0.035 0.000 0.893 6 R CA 0.000 56.055 56.100 -0.074 0.000 0.921 6 R CB 0.000 30.276 30.300 -0.041 0.000 0.687 7 M N -0.010 119.569 119.600 -0.034 0.000 3.748 7 M HA 0.320 4.800 4.480 -0.000 0.000 0.354 7 M C -1.264 175.037 176.300 0.003 0.000 1.543 7 M CA -0.688 54.610 55.300 -0.003 0.000 0.907 7 M CB 0.935 33.537 32.600 0.004 0.000 2.192 7 M HN 0.152 nan 8.290 nan 0.000 0.508 8 K N 0.962 121.377 120.400 0.025 0.000 0.828 8 K HA -0.224 4.096 4.320 -0.000 0.000 0.748 8 K C -1.219 175.422 176.600 0.068 0.000 2.472 8 K CA 1.250 57.560 56.287 0.039 0.000 1.651 8 K CB -0.885 31.588 32.500 -0.044 0.000 2.739 8 K HN 0.581 nan 8.250 nan 0.000 0.233 9 Y N 1.383 121.693 120.300 0.017 0.000 2.436 9 Y HA 0.647 5.197 4.550 -0.000 0.000 0.343 9 Y C 0.248 176.162 175.900 0.024 0.000 1.008 9 Y CA -0.458 57.653 58.100 0.019 0.000 1.241 9 Y CB 0.892 39.360 38.460 0.013 0.000 1.153 9 Y HN 0.425 nan 8.280 nan 0.000 0.521 10 R N 3.307 123.818 120.500 0.019 0.000 2.774 10 R HA 0.601 4.941 4.340 -0.000 0.000 0.272 10 R C -1.544 174.768 176.300 0.021 0.000 1.000 10 R CA -1.451 54.625 56.100 -0.041 0.000 0.906 10 R CB 2.146 32.430 30.300 -0.026 0.000 1.227 10 R HN 0.767 nan 8.270 nan 0.000 0.468 11 K N 2.013 122.404 120.400 -0.015 0.000 1.911 11 K HA -0.054 4.266 4.320 -0.000 0.000 0.431 11 K C -1.526 175.062 176.600 -0.020 0.000 1.827 11 K CA -0.113 56.161 56.287 -0.022 0.000 0.818 11 K CB 0.079 32.580 32.500 0.001 0.000 1.680 11 K HN 0.755 nan 8.250 nan 0.000 0.343 12 Q N 1.298 121.070 119.800 -0.046 0.000 2.169 12 Q HA 0.361 4.701 4.340 -0.000 0.000 0.234 12 Q C -0.428 175.567 176.000 -0.008 0.000 0.980 12 Q CA -1.024 54.756 55.803 -0.037 0.000 0.941 12 Q CB 1.133 29.825 28.738 -0.077 0.000 1.199 12 Q HN 0.376 nan 8.270 nan 0.000 0.496 13 Q N 0.408 120.214 119.800 0.010 0.000 2.311 13 Q HA 0.026 4.366 4.340 -0.000 0.000 0.272 13 Q C 0.769 176.816 176.000 0.080 0.000 1.012 13 Q CA 0.232 56.062 55.803 0.045 0.000 0.891 13 Q CB 0.810 29.574 28.738 0.044 0.000 1.201 13 Q HN 0.627 nan 8.270 nan 0.000 0.391 14 R N 2.372 122.965 120.500 0.155 0.000 2.115 14 R HA -0.175 4.165 4.340 -0.000 0.000 0.239 14 R C 0.677 177.171 176.300 0.323 0.000 1.133 14 R CA 1.374 57.670 56.100 0.327 0.000 0.935 14 R CB -0.633 29.857 30.300 0.316 0.000 0.853 14 R HN 1.034 nan 8.270 nan 0.000 0.433 15 G N 0.083 109.001 108.800 0.197 0.000 2.916 15 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.533 15 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.533 15 G C -0.745 174.282 174.900 0.212 0.000 1.516 15 G CA 0.196 45.393 45.100 0.162 0.000 0.944 15 G HN 0.468 nan 8.290 nan 0.000 0.555 16 R N -1.056 119.531 120.500 0.144 0.000 2.888 16 R HA 0.743 5.083 4.340 -0.000 0.000 0.264 16 R C -0.330 176.041 176.300 0.118 0.000 1.045 16 R CA -1.128 55.045 56.100 0.122 0.000 0.962 16 R CB 1.035 31.364 30.300 0.050 0.000 1.210 16 R HN 0.767 nan 8.270 nan 0.000 0.479 17 L N 2.104 123.384 121.223 0.094 0.000 2.283 17 L HA 0.508 4.848 4.340 -0.000 0.000 0.281 17 L C 0.026 176.917 176.870 0.036 0.000 1.033 17 L CA -0.869 54.019 54.840 0.080 0.000 0.848 17 L CB 1.189 43.307 42.059 0.100 0.000 1.226 17 L HN 0.488 nan 8.230 nan 0.000 0.429 18 K N 1.825 122.243 120.400 0.030 0.000 2.948 18 K HA 0.406 4.726 4.320 -0.000 0.000 0.323 18 K C 0.949 177.556 176.600 0.012 0.000 1.015 18 K CA -0.272 56.025 56.287 0.016 0.000 1.117 18 K CB 0.073 32.581 32.500 0.015 0.000 1.264 18 K HN 0.664 nan 8.250 nan 0.000 0.486 19 G N -0.280 108.524 108.800 0.007 0.000 2.647 19 G HA2 0.178 4.138 3.960 -0.000 0.000 0.234 19 G HA3 0.178 4.138 3.960 -0.000 0.000 0.234 19 G C -0.088 174.814 174.900 0.004 0.000 1.252 19 G CA 0.018 45.120 45.100 0.004 0.000 0.846 19 G HN 0.537 nan 8.290 nan 0.000 0.589 20 A N 1.200 124.021 122.820 0.001 0.000 3.019 20 A HA 0.377 4.697 4.320 -0.000 0.000 0.262 20 A C 1.763 179.340 177.584 -0.011 0.000 1.509 20 A CA 0.369 52.404 52.037 -0.002 0.000 1.159 20 A CB -0.568 18.431 19.000 -0.003 0.000 1.042 20 A HN 0.619 nan 8.150 nan 0.000 0.641 21 T N 0.061 114.609 114.554 -0.010 0.000 3.026 21 T HA -0.075 4.275 4.350 -0.000 0.000 0.271 21 T C 1.318 175.999 174.700 -0.030 0.000 1.149 21 T CA 1.320 63.410 62.100 -0.016 0.000 1.088 21 T CB -0.034 68.828 68.868 -0.011 0.000 0.857 21 T HN 0.433 nan 8.240 nan 0.000 0.551 22 K N 0.577 120.958 120.400 -0.033 0.000 2.536 22 K HA 0.241 4.561 4.320 -0.000 0.000 0.203 22 K C 0.733 177.299 176.600 -0.055 0.000 1.063 22 K CA -0.102 56.154 56.287 -0.052 0.000 1.063 22 K CB 1.304 33.778 32.500 -0.043 0.000 0.843 22 K HN 0.228 nan 8.250 nan 0.000 0.521 23 G N 0.559 109.335 108.800 -0.041 0.000 3.161 23 G HA2 0.458 4.418 3.960 -0.000 0.000 0.328 23 G HA3 0.458 4.418 3.960 -0.000 0.000 0.328 23 G C 0.142 175.015 174.900 -0.044 0.000 1.037 23 G CA -0.359 44.720 45.100 -0.034 0.000 1.416 23 G HN 0.147 nan 8.290 nan 0.000 0.486 24 G N 1.575 110.329 108.800 -0.076 0.000 3.069 24 G HA2 0.076 4.036 3.960 -0.000 0.000 0.235 24 G HA3 0.076 4.036 3.960 -0.000 0.000 0.235 24 G C -0.385 174.408 174.900 -0.179 0.000 3.841 24 G CA -0.573 44.475 45.100 -0.088 0.000 0.498 24 G HN 0.338 nan 8.290 nan 0.000 0.354 25 D N 0.258 120.510 120.400 -0.246 0.000 2.306 25 D HA 0.465 5.105 4.640 -0.000 0.000 0.282 25 D C 0.340 176.342 176.300 -0.497 0.000 1.195 25 D CA 1.186 54.854 54.000 -0.554 0.000 0.955 25 D CB 0.236 40.717 40.800 -0.532 0.000 0.921 25 D HN 0.642 nan 8.370 nan 0.000 0.269 26 Y N -2.555 117.690 120.300 -0.091 0.000 2.643 26 Y HA 0.255 4.805 4.550 -0.000 0.000 0.347 26 Y C -1.004 174.863 175.900 -0.054 0.000 1.208 26 Y CA -1.518 56.536 58.100 -0.076 0.000 1.245 26 Y CB -0.179 38.202 38.460 -0.131 0.000 1.369 26 Y HN -0.137 nan 8.280 nan 0.000 0.487 27 V N 2.614 122.655 119.914 0.212 0.000 2.506 27 V HA 0.281 4.401 4.120 -0.000 0.000 0.296 27 V C 1.144 177.277 176.094 0.066 0.000 1.004 27 V CA 1.218 63.595 62.300 0.128 0.000 1.150 27 V CB 0.021 31.880 31.823 0.059 0.000 0.911 27 V HN 1.140 nan 8.190 nan 0.000 0.476 28 A N 4.507 127.357 122.820 0.050 0.000 1.901 28 A HA 0.335 4.655 4.320 -0.000 0.000 0.210 28 A C 0.989 178.208 177.584 -0.607 0.000 1.208 28 A CA 0.770 52.638 52.037 -0.282 0.000 0.644 28 A CB -0.052 18.752 19.000 -0.327 0.000 0.863 28 A HN 0.630 nan 8.150 nan 0.000 0.454 29 F N -1.359 118.416 119.950 -0.292 0.000 3.114 29 F HA 0.599 5.126 4.527 0.000 0.000 0.195 29 F C 1.685 177.281 175.800 -0.340 0.000 1.540 29 F CA -0.709 57.007 58.000 -0.475 0.000 0.910 29 F CB -0.962 37.373 39.000 -1.107 0.000 1.972 29 F HN 0.406 nan 8.300 nan 0.000 0.385 30 G N 0.620 109.320 108.800 -0.167 0.000 2.523 30 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.734 30 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.734 30 G C -0.077 174.935 174.900 0.187 0.000 1.344 30 G CA 0.766 46.015 45.100 0.248 0.000 0.902 30 G HN 0.580 nan 8.290 nan 0.000 0.527 31 D N -2.138 118.421 120.400 0.265 0.000 2.766 31 D HA 0.173 4.813 4.640 -0.000 0.000 0.284 31 D C 0.525 176.864 176.300 0.066 0.000 1.050 31 D CA 0.890 55.007 54.000 0.194 0.000 0.945 31 D CB 0.301 41.324 40.800 0.371 0.000 1.272 31 D HN 0.336 nan 8.370 nan 0.000 0.482 32 Y N 0.357 120.725 120.300 0.113 0.000 2.654 32 Y HA 0.641 5.191 4.550 0.000 0.000 0.327 32 Y C 0.956 176.934 175.900 0.131 0.000 1.122 32 Y CA -0.867 57.294 58.100 0.103 0.000 1.227 32 Y CB 1.724 40.237 38.460 0.088 0.000 1.370 32 Y HN -0.112 nan 8.280 nan 0.000 0.528 33 G N -0.155 108.806 108.800 0.268 0.000 2.608 33 G HA2 0.498 4.458 3.960 -0.000 0.000 0.291 33 G HA3 0.498 4.458 3.960 -0.000 0.000 0.291 33 G C -2.641 172.370 174.900 0.186 0.000 1.425 33 G CA -0.731 44.502 45.100 0.221 0.000 0.787 33 G HN 0.403 nan 8.290 nan 0.000 0.484 34 L N 1.503 122.844 121.223 0.198 0.000 2.353 34 L HA 0.706 5.046 4.340 -0.000 0.000 0.270 34 L C -0.459 176.507 176.870 0.160 0.000 1.003 34 L CA -1.268 53.679 54.840 0.179 0.000 0.862 34 L CB 0.839 43.036 42.059 0.231 0.000 1.221 34 L HN 0.544 nan 8.230 nan 0.000 0.430 35 V N 5.191 125.169 119.914 0.108 0.000 2.539 35 V HA 0.876 4.996 4.120 -0.000 0.000 0.292 35 V C 0.418 176.551 176.094 0.065 0.000 1.045 35 V CA -0.109 62.237 62.300 0.076 0.000 0.945 35 V CB 1.629 33.484 31.823 0.054 0.000 0.993 35 V HN 0.997 nan 8.190 nan 0.000 0.464 36 A N 5.680 128.532 122.820 0.054 0.000 2.340 36 A HA 0.587 4.907 4.320 -0.000 0.000 0.268 36 A C 0.526 178.127 177.584 0.027 0.000 1.100 36 A CA -0.349 51.716 52.037 0.045 0.000 0.803 36 A CB 0.770 19.797 19.000 0.045 0.000 1.043 36 A HN 1.018 nan 8.150 nan 0.000 0.488 37 L N 0.204 121.440 121.223 0.022 0.000 2.470 37 L HA 0.197 4.537 4.340 -0.000 0.000 0.219 37 L C 0.566 177.441 176.870 0.009 0.000 1.071 37 L CA 0.645 55.493 54.840 0.013 0.000 0.850 37 L CB 0.136 42.200 42.059 0.009 0.000 1.040 37 L HN 0.777 nan 8.230 nan 0.000 0.475 38 E N 0.452 120.658 120.200 0.010 0.000 2.277 38 E HA 0.332 4.682 4.350 -0.000 0.000 0.266 38 E C -2.468 174.139 176.600 0.012 0.000 0.901 38 E CA -2.169 54.234 56.400 0.005 0.000 0.782 38 E CB 1.862 31.561 29.700 -0.002 0.000 1.228 38 E HN -0.146 nan 8.360 nan 0.000 0.424 39 P HA 0.362 nan 4.420 nan 0.000 0.278 39 P C -1.182 176.131 177.300 0.022 0.000 1.238 39 P CA -0.076 63.038 63.100 0.023 0.000 0.794 39 P CB 1.322 33.031 31.700 0.016 0.000 0.955 40 A N 1.565 124.428 122.820 0.071 0.000 2.452 40 A HA 0.484 4.804 4.320 -0.000 0.000 0.294 40 A C -2.119 175.629 177.584 0.273 0.000 1.010 40 A CA -0.722 51.363 52.037 0.080 0.000 0.613 40 A CB 0.271 19.291 19.000 0.033 0.000 1.363 40 A HN 0.339 nan 8.150 nan 0.000 0.463 41 W N 0.430 121.681 121.300 -0.081 0.000 2.349 41 W HA 0.647 5.307 4.660 -0.000 0.000 0.309 41 W C -0.844 175.613 176.519 -0.103 0.000 1.083 41 W CA -1.020 56.259 57.345 -0.109 0.000 1.224 41 W CB 1.050 30.406 29.460 -0.175 0.000 1.256 41 W HN 0.357 nan 8.180 nan 0.000 0.461 42 I N 3.246 123.876 120.570 0.100 0.000 2.328 42 I HA 0.116 4.286 4.170 -0.000 0.000 0.287 42 I C 0.956 177.082 176.117 0.015 0.000 1.012 42 I CA -0.753 60.581 61.300 0.056 0.000 1.195 42 I CB 0.740 38.775 38.000 0.059 0.000 1.350 42 I HN 0.314 nan 8.210 nan 0.000 0.464 43 T N 3.040 117.606 114.554 0.019 0.000 2.928 43 T HA 0.288 4.638 4.350 -0.000 0.000 0.305 43 T C 1.459 176.181 174.700 0.037 0.000 1.035 43 T CA -0.043 62.066 62.100 0.015 0.000 1.145 43 T CB 1.075 69.960 68.868 0.028 0.000 0.963 43 T HN 0.674 nan 8.240 nan 0.000 0.545 44 A N 3.414 126.256 122.820 0.037 0.000 1.903 44 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 44 A C 2.478 180.105 177.584 0.071 0.000 1.191 44 A CA 1.874 53.942 52.037 0.052 0.000 0.638 44 A CB -0.890 18.145 19.000 0.058 0.000 0.823 44 A HN 0.925 nan 8.150 nan 0.000 0.451 45 Q N -0.148 119.694 119.800 0.069 0.000 2.224 45 Q HA -0.316 4.024 4.340 -0.000 0.000 0.213 45 Q C 2.034 178.074 176.000 0.067 0.000 0.998 45 Q CA 2.317 58.159 55.803 0.065 0.000 0.895 45 Q CB -0.676 28.099 28.738 0.062 0.000 0.926 45 Q HN 0.905 nan 8.270 nan 0.000 0.417 46 Q N -0.246 119.599 119.800 0.074 0.000 2.020 46 Q HA -0.072 4.268 4.340 -0.000 0.000 0.198 46 Q C 2.265 178.345 176.000 0.133 0.000 0.974 46 Q CA 0.808 56.663 55.803 0.087 0.000 0.829 46 Q CB -0.206 28.584 28.738 0.086 0.000 0.894 46 Q HN 0.234 nan 8.270 nan 0.000 0.433 47 I N 1.488 122.158 120.570 0.168 0.000 2.065 47 I HA -0.364 3.806 4.170 -0.000 0.000 0.236 47 I C 2.417 178.676 176.117 0.238 0.000 1.028 47 I CA 1.940 63.405 61.300 0.274 0.000 1.299 47 I CB -0.695 37.407 38.000 0.171 0.000 1.015 47 I HN 0.197 nan 8.210 nan 0.000 0.396 48 E N 0.786 121.075 120.200 0.149 0.000 2.055 48 E HA -0.304 4.046 4.350 -0.000 0.000 0.209 48 E C 2.158 178.798 176.600 0.067 0.000 1.036 48 E CA 2.134 58.596 56.400 0.103 0.000 0.849 48 E CB -0.598 29.145 29.700 0.072 0.000 0.767 48 E HN 0.439 nan 8.360 nan 0.000 0.461 49 A N 0.048 122.900 122.820 0.054 0.000 2.104 49 A HA -0.204 4.116 4.320 -0.000 0.000 0.223 49 A C 2.202 179.781 177.584 -0.009 0.000 1.164 49 A CA 2.491 54.542 52.037 0.023 0.000 0.659 49 A CB -0.869 18.149 19.000 0.030 0.000 0.808 49 A HN 0.441 nan 8.150 nan 0.000 0.465 50 A N -1.056 121.757 122.820 -0.013 0.000 1.896 50 A HA 0.157 4.477 4.320 -0.000 0.000 0.213 50 A C 2.107 179.585 177.584 -0.177 0.000 1.306 50 A CA 0.965 52.913 52.037 -0.148 0.000 0.626 50 A CB -0.546 18.288 19.000 -0.277 0.000 0.994 50 A HN 0.428 nan 8.150 nan 0.000 0.475 51 R N -0.074 120.392 120.500 -0.056 0.000 2.136 51 R HA -0.197 4.143 4.340 -0.000 0.000 0.242 51 R C 2.070 178.338 176.300 -0.054 0.000 1.131 51 R CA 2.381 58.487 56.100 0.011 0.000 0.937 51 R CB -0.843 29.559 30.300 0.170 0.000 0.863 51 R HN 0.339 nan 8.270 nan 0.000 0.435 52 V N 0.772 120.670 119.914 -0.027 0.000 2.215 52 V HA -0.328 3.792 4.120 -0.000 0.000 0.249 52 V C 2.320 178.358 176.094 -0.093 0.000 1.054 52 V CA 2.630 64.903 62.300 -0.045 0.000 1.012 52 V CB -0.963 30.846 31.823 -0.023 0.000 0.639 52 V HN 0.616 nan 8.190 nan 0.000 0.448 53 A N -1.063 121.701 122.820 -0.094 0.000 2.042 53 A HA -0.326 3.994 4.320 -0.000 0.000 0.222 53 A C 2.113 179.589 177.584 -0.179 0.000 1.167 53 A CA 2.813 54.784 52.037 -0.110 0.000 0.649 53 A CB -0.717 18.230 19.000 -0.089 0.000 0.809 53 A HN 0.720 nan 8.150 nan 0.000 0.457 54 M N -0.626 118.832 119.600 -0.236 0.000 2.315 54 M HA -0.118 4.362 4.480 -0.000 0.000 0.264 54 M C 2.124 178.051 176.300 -0.622 0.000 1.075 54 M CA 2.305 57.380 55.300 -0.376 0.000 1.093 54 M CB -0.754 31.682 32.600 -0.273 0.000 1.251 54 M HN 0.346 nan 8.290 nan 0.000 0.449 55 V N 0.007 119.661 119.914 -0.434 0.000 2.250 55 V HA -0.389 3.731 4.120 -0.000 0.000 0.250 55 V C 2.362 178.256 176.094 -0.333 0.000 1.060 55 V CA 2.896 64.975 62.300 -0.370 0.000 1.030 55 V CB -0.658 31.114 31.823 -0.085 0.000 0.643 55 V HN 0.703 nan 8.190 nan 0.000 0.445 56 R N -0.942 119.438 120.500 -0.200 0.000 2.170 56 R HA -0.243 4.097 4.340 -0.000 0.000 0.242 56 R C 2.474 178.694 176.300 -0.133 0.000 1.145 56 R CA 1.907 57.933 56.100 -0.123 0.000 0.984 56 R CB -0.620 29.627 30.300 -0.090 0.000 0.869 56 R HN 0.893 nan 8.270 nan 0.000 0.455 57 H N -0.004 118.866 119.070 -0.333 0.000 2.389 57 H HA -0.145 4.411 4.556 -0.000 0.000 0.299 57 H C -0.016 175.251 175.328 -0.102 0.000 1.081 57 H CA 1.437 57.338 56.048 -0.245 0.000 1.345 57 H CB 0.132 29.714 29.762 -0.300 0.000 1.393 57 H HN 0.252 nan 8.280 nan 0.000 0.520 58 F N 1.382 121.436 119.950 0.174 0.000 2.679 58 F HA 0.370 4.897 4.527 -0.000 0.000 0.354 58 F C 0.006 175.823 175.800 0.028 0.000 1.423 58 F CA -1.603 56.460 58.000 0.105 0.000 1.141 58 F CB -0.844 38.275 39.000 0.200 0.000 1.168 58 F HN -0.143 nan 8.300 nan 0.000 0.530 59 R N 1.047 121.662 120.500 0.192 0.000 2.531 59 R HA -0.173 4.167 4.340 -0.000 0.000 0.269 59 R C 0.594 176.983 176.300 0.147 0.000 0.898 59 R CA 0.482 56.659 56.100 0.128 0.000 1.111 59 R CB -0.028 30.300 30.300 0.047 0.000 0.865 59 R HN 0.781 nan 8.270 nan 0.000 0.427 60 R N 1.614 122.188 120.500 0.122 0.000 3.146 60 R HA -0.194 4.146 4.340 -0.000 0.000 0.250 60 R C -0.337 176.004 176.300 0.068 0.000 0.912 60 R CA 0.864 57.011 56.100 0.078 0.000 0.633 60 R CB -1.379 28.945 30.300 0.040 0.000 1.180 60 R HN 0.981 nan 8.270 nan 0.000 0.464 61 G N 0.084 108.945 108.800 0.103 0.000 3.410 61 G HA2 0.632 4.592 3.960 -0.000 0.000 0.189 61 G HA3 0.632 4.592 3.960 -0.000 0.000 0.189 61 G C 0.479 175.278 174.900 -0.168 0.000 1.404 61 G CA 0.213 45.240 45.100 -0.121 0.000 0.898 61 G HN 0.458 nan 8.290 nan 0.000 0.650 62 G N -0.790 107.812 108.800 -0.330 0.000 3.227 62 G HA2 0.490 4.450 3.960 -0.000 0.000 0.171 62 G HA3 0.490 4.450 3.960 -0.000 0.000 0.171 62 G C -0.506 174.341 174.900 -0.089 0.000 1.463 62 G CA -0.113 44.877 45.100 -0.184 0.000 1.016 62 G HN 0.609 nan 8.290 nan 0.000 0.594 63 K N -0.591 119.742 120.400 -0.111 0.000 2.259 63 K HA 0.644 4.964 4.320 -0.000 0.000 0.249 63 K C -1.093 175.312 176.600 -0.325 0.000 0.942 63 K CA -0.535 55.602 56.287 -0.251 0.000 0.816 63 K CB 1.549 33.814 32.500 -0.392 0.000 1.155 63 K HN 0.283 nan 8.250 nan 0.000 0.428 64 I N 3.996 124.321 120.570 -0.408 0.000 2.465 64 I HA 0.392 4.562 4.170 -0.000 0.000 0.291 64 I C -1.077 174.753 176.117 -0.478 0.000 1.014 64 I CA -0.888 60.264 61.300 -0.247 0.000 1.093 64 I CB 1.268 39.266 38.000 -0.004 0.000 1.267 64 I HN 0.470 nan 8.210 nan 0.000 0.431 65 F N 6.299 126.290 119.950 0.068 0.000 2.449 65 F HA 0.480 5.007 4.527 0.000 0.000 0.342 65 F C 0.326 176.120 175.800 -0.009 0.000 1.127 65 F CA -0.845 57.129 58.000 -0.042 0.000 0.975 65 F CB 1.400 40.336 39.000 -0.107 0.000 1.146 65 F HN 0.264 nan 8.300 nan 0.000 0.444 66 I N 1.242 121.851 120.570 0.065 0.000 2.442 66 I HA 0.482 4.652 4.170 -0.000 0.000 0.279 66 I C 0.738 176.784 176.117 -0.118 0.000 1.081 66 I CA -0.583 60.653 61.300 -0.107 0.000 1.197 66 I CB 1.038 38.964 38.000 -0.125 0.000 1.394 66 I HN 0.626 nan 8.210 nan 0.000 0.488 67 R N 2.842 123.289 120.500 -0.088 0.000 2.152 67 R HA -0.024 4.316 4.340 -0.000 0.000 0.232 67 R C 0.844 177.113 176.300 -0.051 0.000 1.117 67 R CA 1.030 57.106 56.100 -0.039 0.000 0.981 67 R CB -0.433 29.881 30.300 0.022 0.000 0.870 67 R HN 0.726 nan 8.270 nan 0.000 0.451 68 I N -2.319 118.173 120.570 -0.130 0.000 2.720 68 I HA 0.336 4.506 4.170 -0.000 0.000 0.287 68 I C -0.472 175.676 176.117 0.051 0.000 1.090 68 I CA -0.444 60.811 61.300 -0.075 0.000 1.384 68 I CB 0.546 38.452 38.000 -0.157 0.000 1.420 68 I HN -0.180 nan 8.210 nan 0.000 0.575 69 F N 6.130 126.011 119.950 -0.114 0.000 2.722 69 F HA 0.605 5.132 4.527 -0.000 0.000 0.336 69 F C -2.842 172.908 175.800 -0.083 0.000 1.216 69 F CA -2.158 55.785 58.000 -0.094 0.000 1.065 69 F CB 1.315 40.264 39.000 -0.084 0.000 1.325 69 F HN 0.554 nan 8.300 nan 0.000 0.524 70 P HA 0.221 nan 4.420 nan 0.000 0.269 70 P C -0.753 175.950 177.300 -0.995 0.000 1.215 70 P CA 0.483 63.207 63.100 -0.628 0.000 0.780 70 P CB 1.421 32.907 31.700 -0.355 0.000 0.898 71 D N -1.076 119.016 120.400 -0.513 0.000 2.289 71 D HA -0.033 4.607 4.640 -0.000 0.000 0.586 71 D C -0.046 176.181 176.300 -0.120 0.000 0.915 71 D CA -0.112 53.657 54.000 -0.385 0.000 1.135 71 D CB -0.452 40.135 40.800 -0.355 0.000 1.488 71 D HN 0.334 nan 8.370 nan 0.000 0.398 72 K N 1.881 122.186 120.400 -0.158 0.000 2.262 72 K HA 0.443 4.763 4.320 -0.000 0.000 0.282 72 K C -2.774 173.755 176.600 -0.118 0.000 1.066 72 K CA -1.549 54.626 56.287 -0.186 0.000 0.901 72 K CB 1.453 33.704 32.500 -0.415 0.000 1.089 72 K HN -0.223 nan 8.250 nan 0.000 0.476 73 P HA -0.023 nan 4.420 nan 0.000 0.276 73 P C -1.621 175.562 177.300 -0.194 0.000 1.253 73 P CA -0.122 62.769 63.100 -0.349 0.000 0.766 73 P CB 0.211 31.763 31.700 -0.246 0.000 0.845 74 Y N 4.527 124.623 120.300 -0.339 0.000 2.434 74 Y HA 0.364 4.914 4.550 -0.000 0.000 0.341 74 Y C 0.405 176.228 175.900 -0.129 0.000 0.965 74 Y CA -0.766 57.246 58.100 -0.148 0.000 1.205 74 Y CB 0.181 38.603 38.460 -0.063 0.000 1.121 74 Y HN 0.302 nan 8.280 nan 0.000 0.507 75 T N 3.569 117.976 114.554 -0.244 0.000 2.847 75 T HA 0.587 4.937 4.350 -0.000 0.000 0.279 75 T C -0.811 173.617 174.700 -0.453 0.000 0.984 75 T CA -0.579 61.346 62.100 -0.290 0.000 0.988 75 T CB 1.345 70.125 68.868 -0.147 0.000 1.040 75 T HN 0.745 nan 8.240 nan 0.000 0.528 76 K N 0.591 120.813 120.400 -0.298 0.000 2.589 76 K HA 0.287 4.607 4.320 -0.000 0.000 0.265 76 K C -1.147 175.365 176.600 -0.146 0.000 0.935 76 K CA -0.879 55.250 56.287 -0.263 0.000 0.850 76 K CB 1.368 33.669 32.500 -0.332 0.000 1.372 76 K HN 0.510 nan 8.250 nan 0.000 0.420 77 K N 2.293 122.630 120.400 -0.105 0.000 2.168 77 K HA 0.196 4.516 4.320 -0.000 0.000 0.258 77 K C -1.925 174.641 176.600 -0.058 0.000 1.010 77 K CA -1.551 54.696 56.287 -0.068 0.000 0.929 77 K CB 0.729 33.200 32.500 -0.049 0.000 0.998 77 K HN 0.404 nan 8.250 nan 0.000 0.479 78 P HA 0.122 nan 4.420 nan 0.000 0.242 78 P C -0.425 176.860 177.300 -0.024 0.000 1.197 78 P CA 0.358 63.439 63.100 -0.032 0.000 0.765 78 P CB 0.227 31.911 31.700 -0.026 0.000 0.936 79 L N -3.534 117.675 121.223 -0.024 0.000 3.933 79 L HA -0.133 4.207 4.340 -0.000 0.000 0.390 79 L C 0.472 177.333 176.870 -0.014 0.000 1.067 79 L CA -0.102 54.727 54.840 -0.017 0.000 1.133 79 L CB -1.659 40.392 42.059 -0.014 0.000 2.004 79 L HN -0.002 nan 8.230 nan 0.000 0.535 80 E N -0.826 119.365 120.200 -0.016 0.000 4.266 80 E HA 0.647 4.997 4.350 -0.000 0.000 0.262 80 E C 0.772 177.364 176.600 -0.012 0.000 0.941 80 E CA 0.418 56.811 56.400 -0.013 0.000 1.317 80 E CB 0.455 30.147 29.700 -0.013 0.000 2.138 80 E HN -0.055 nan 8.360 nan 0.000 0.463 81 V N -0.730 119.177 119.914 -0.012 0.000 4.791 81 V HA 0.485 4.605 4.120 -0.000 0.000 0.158 81 V C -0.448 175.640 176.094 -0.011 0.000 1.013 81 V CA -0.291 62.003 62.300 -0.010 0.000 1.393 81 V CB 0.303 32.121 31.823 -0.008 0.000 2.056 81 V HN 0.157 nan 8.190 nan 0.000 0.477 82 R N 0.072 120.567 120.500 -0.009 0.000 2.584 82 R HA 0.714 5.054 4.340 -0.000 0.000 0.276 82 R C -1.686 174.610 176.300 -0.007 0.000 1.046 82 R CA -0.500 55.595 56.100 -0.008 0.000 0.906 82 R CB 1.699 31.996 30.300 -0.006 0.000 1.215 82 R HN 0.466 nan 8.270 nan 0.000 0.449 83 M N 0.691 120.286 119.600 -0.008 0.000 3.920 83 M HA 0.184 4.664 4.480 -0.000 0.000 0.389 83 M C -0.753 175.543 176.300 -0.007 0.000 1.491 83 M CA 0.812 56.109 55.300 -0.006 0.000 0.518 83 M CB 0.573 33.169 32.600 -0.007 0.000 3.139 83 M HN 0.913 nan 8.290 nan 0.000 0.468 84 G N 1.307 110.105 108.800 -0.005 0.000 2.712 84 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.686 84 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.686 84 G C -0.626 174.270 174.900 -0.008 0.000 1.321 84 G CA -0.424 44.674 45.100 -0.004 0.000 0.813 84 G HN 0.785 nan 8.290 nan 0.000 0.599 85 K N 0.206 120.603 120.400 -0.006 0.000 2.402 85 K HA 0.472 4.792 4.320 -0.000 0.000 0.265 85 K C 1.453 178.039 176.600 -0.024 0.000 0.978 85 K CA 1.013 57.293 56.287 -0.011 0.000 0.913 85 K CB -0.084 32.412 32.500 -0.007 0.000 0.954 85 K HN 1.536 nan 8.250 nan 0.000 0.511 86 G N 1.755 110.532 108.800 -0.038 0.000 2.594 86 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.243 86 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.243 86 G C 0.273 175.138 174.900 -0.058 0.000 1.229 86 G CA -0.337 44.729 45.100 -0.056 0.000 0.843 86 G HN 0.761 nan 8.290 nan 0.000 0.578 87 K N 0.535 120.900 120.400 -0.059 0.000 2.242 87 K HA -0.031 4.289 4.320 -0.000 0.000 0.206 87 K C 1.426 177.985 176.600 -0.068 0.000 1.045 87 K CA 1.442 57.698 56.287 -0.052 0.000 0.930 87 K CB -0.810 31.659 32.500 -0.052 0.000 0.726 87 K HN 1.679 nan 8.250 nan 0.000 0.462 88 G N -0.558 108.181 108.800 -0.100 0.000 2.797 88 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.686 88 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.686 88 G C -0.061 174.745 174.900 -0.157 0.000 1.452 88 G CA 0.120 45.140 45.100 -0.133 0.000 0.986 88 G HN 0.616 nan 8.290 nan 0.000 0.595 89 N N -1.290 117.275 118.700 -0.225 0.000 3.921 89 N HA -0.388 4.352 4.740 -0.000 0.000 0.223 89 N C 1.656 177.065 175.510 -0.169 0.000 0.286 89 N CA 2.639 55.526 53.050 -0.270 0.000 2.641 89 N CB -1.245 37.088 38.487 -0.256 0.000 1.423 89 N HN 1.927 nan 8.380 nan 0.000 0.343 90 V N 0.518 120.368 119.914 -0.107 0.000 0.660 90 V HA -0.468 3.652 4.120 -0.000 0.000 0.092 90 V C 2.205 178.283 176.094 -0.026 0.000 1.212 90 V CA 3.581 65.844 62.300 -0.061 0.000 3.197 90 V CB -1.664 30.111 31.823 -0.080 0.000 0.416 90 V HN 0.849 nan 8.190 nan 0.000 0.405 91 E N 1.866 122.056 120.200 -0.018 0.000 2.072 91 E HA 0.372 4.722 4.350 -0.000 0.000 0.190 91 E C 1.102 177.735 176.600 0.056 0.000 0.982 91 E CA 1.845 58.273 56.400 0.046 0.000 0.803 91 E CB -0.075 29.693 29.700 0.113 0.000 0.755 91 E HN 1.799 nan 8.360 nan 0.000 0.453 92 G N -1.243 107.552 108.800 -0.007 0.000 2.292 92 G HA2 0.080 4.040 3.960 -0.000 0.000 0.194 92 G HA3 0.080 4.040 3.960 -0.000 0.000 0.194 92 G C -1.368 173.354 174.900 -0.297 0.000 1.329 92 G CA -0.476 44.586 45.100 -0.062 0.000 1.100 92 G HN 0.096 nan 8.290 nan 0.000 0.470 93 Y N -0.583 119.715 120.300 -0.003 0.000 2.650 93 Y HA 0.837 5.387 4.550 -0.000 0.000 0.331 93 Y C 0.749 176.574 175.900 -0.123 0.000 1.082 93 Y CA -0.356 57.696 58.100 -0.081 0.000 1.171 93 Y CB 1.932 40.303 38.460 -0.150 0.000 1.326 93 Y HN 1.179 nan 8.280 nan 0.000 0.513 94 V N -2.098 117.782 119.914 -0.056 0.000 3.253 94 V HA 1.014 5.133 4.120 -0.000 0.000 0.300 94 V C -1.447 174.495 176.094 -0.253 0.000 1.398 94 V CA -1.336 60.873 62.300 -0.153 0.000 1.067 94 V CB 1.394 33.101 31.823 -0.194 0.000 1.102 94 V HN 1.106 nan 8.190 nan 0.000 0.455 95 A N 0.572 123.262 122.820 -0.217 0.000 2.374 95 A HA 0.916 5.236 4.320 -0.000 0.000 0.317 95 A C -0.785 176.693 177.584 -0.176 0.000 1.094 95 A CA -0.773 51.134 52.037 -0.216 0.000 0.765 95 A CB 1.915 20.822 19.000 -0.156 0.000 1.268 95 A HN 1.600 nan 8.150 nan 0.000 0.438 96 V N 2.085 121.901 119.914 -0.164 0.000 2.370 96 V HA 0.387 4.507 4.120 -0.000 0.000 0.279 96 V C -0.382 175.716 176.094 0.007 0.000 1.029 96 V CA -0.375 61.890 62.300 -0.058 0.000 0.870 96 V CB 1.201 32.980 31.823 -0.073 0.000 0.984 96 V HN 0.589 nan 8.190 nan 0.000 0.451 97 V N 6.121 126.070 119.914 0.059 0.000 2.357 97 V HA 0.399 4.519 4.120 -0.000 0.000 0.284 97 V C 0.127 176.249 176.094 0.047 0.000 1.018 97 V CA -0.880 61.442 62.300 0.038 0.000 0.841 97 V CB 1.489 33.335 31.823 0.038 0.000 0.991 97 V HN 0.790 nan 8.190 nan 0.000 0.437 98 K N 6.589 127.004 120.400 0.025 0.000 2.183 98 K HA 0.398 4.718 4.320 -0.000 0.000 0.274 98 K C -2.519 174.087 176.600 0.010 0.000 1.009 98 K CA -1.886 54.414 56.287 0.021 0.000 0.888 98 K CB 1.450 33.957 32.500 0.012 0.000 1.078 98 K HN 0.375 nan 8.250 nan 0.000 0.459 99 P HA -0.216 nan 4.420 nan 0.000 0.252 99 P C 0.500 177.800 177.300 0.000 0.000 1.136 99 P CA 1.278 64.383 63.100 0.007 0.000 0.778 99 P CB 0.185 31.888 31.700 0.005 0.000 0.722 100 G N 2.520 111.322 108.800 0.002 0.000 2.428 100 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.199 100 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.199 100 G C 0.357 175.246 174.900 -0.018 0.000 1.005 100 G CA -0.304 44.791 45.100 -0.007 0.000 0.671 100 G HN 0.721 nan 8.290 nan 0.000 0.485 101 R N 0.990 121.478 120.500 -0.020 0.000 2.698 101 R HA 0.425 4.765 4.340 -0.000 0.000 0.266 101 R C 0.233 176.529 176.300 -0.007 0.000 1.026 101 R CA 0.424 56.505 56.100 -0.032 0.000 1.102 101 R CB 0.550 30.834 30.300 -0.027 0.000 0.978 101 R HN 0.222 nan 8.270 nan 0.000 0.436 102 V N 7.506 127.412 119.914 -0.013 0.000 2.334 102 V HA 0.101 4.221 4.120 -0.000 0.000 0.267 102 V C 1.063 177.169 176.094 0.020 0.000 1.040 102 V CA -0.206 62.114 62.300 0.033 0.000 0.866 102 V CB 0.913 32.765 31.823 0.048 0.000 1.019 102 V HN 0.891 nan 8.190 nan 0.000 0.468 103 M N 3.732 123.353 119.600 0.036 0.000 2.095 103 M HA 0.204 4.684 4.480 -0.000 0.000 0.257 103 M C -0.026 176.111 176.300 -0.271 0.000 1.089 103 M CA 2.001 57.220 55.300 -0.134 0.000 1.138 103 M CB 0.028 32.600 32.600 -0.047 0.000 1.303 103 M HN 0.446 nan 8.290 nan 0.000 0.422 104 F N 0.458 120.462 119.950 0.091 0.000 2.556 104 F HA 0.486 5.013 4.527 -0.000 0.000 0.327 104 F C -0.306 175.588 175.800 0.157 0.000 1.059 104 F CA -1.389 56.682 58.000 0.118 0.000 0.953 104 F CB 1.137 40.189 39.000 0.087 0.000 1.227 104 F HN 0.116 nan 8.300 nan 0.000 0.478 105 E N -0.256 120.196 120.200 0.420 0.000 2.347 105 E HA 0.613 4.963 4.350 -0.000 0.000 0.285 105 E C -1.844 175.037 176.600 0.468 0.000 0.925 105 E CA -1.097 55.537 56.400 0.390 0.000 0.779 105 E CB 1.925 31.828 29.700 0.339 0.000 1.233 105 E HN 0.470 nan 8.360 nan 0.000 0.414 106 V N -0.220 119.928 119.914 0.391 0.000 3.093 106 V HA 1.033 5.153 4.120 -0.000 0.000 0.320 106 V C -0.046 176.272 176.094 0.372 0.000 1.093 106 V CA -0.151 62.359 62.300 0.350 0.000 1.016 106 V CB 1.119 33.106 31.823 0.274 0.000 1.096 106 V HN 1.156 nan 8.190 nan 0.000 0.452 107 A N -0.346 122.637 122.820 0.272 0.000 2.586 107 A HA 0.775 5.095 4.320 -0.000 0.000 0.291 107 A C 0.423 178.065 177.584 0.098 0.000 1.062 107 A CA 0.011 52.199 52.037 0.252 0.000 0.666 107 A CB 0.511 19.750 19.000 0.397 0.000 1.281 107 A HN 2.685 nan 8.150 nan 0.000 0.421 108 G N -1.439 107.410 108.800 0.082 0.000 2.143 108 G HA2 0.138 4.098 3.960 -0.000 0.000 0.248 108 G HA3 0.138 4.098 3.960 -0.000 0.000 0.248 108 G C 0.086 174.939 174.900 -0.079 0.000 0.991 108 G CA 0.693 45.796 45.100 0.006 0.000 0.689 108 G HN 1.903 nan 8.290 nan 0.000 0.522 109 V N -0.631 119.231 119.914 -0.087 0.000 3.206 109 V HA 0.797 4.917 4.120 -0.000 0.000 0.305 109 V C 0.880 176.896 176.094 -0.129 0.000 1.257 109 V CA -0.378 61.826 62.300 -0.159 0.000 1.057 109 V CB 1.588 33.219 31.823 -0.320 0.000 1.075 109 V HN 0.953 nan 8.190 nan 0.000 0.443 110 T N -1.445 113.032 114.554 -0.128 0.000 2.855 110 T HA 0.140 4.490 4.350 -0.000 0.000 0.314 110 T C 1.015 175.571 174.700 -0.239 0.000 1.077 110 T CA 0.725 62.755 62.100 -0.117 0.000 1.095 110 T CB 0.772 69.598 68.868 -0.070 0.000 0.987 110 T HN 1.041 nan 8.240 nan 0.000 0.546 111 E N 0.898 120.943 120.200 -0.258 0.000 2.107 111 E HA -0.204 4.146 4.350 -0.000 0.000 0.191 111 E C 1.859 178.318 176.600 -0.235 0.000 0.982 111 E CA 1.199 57.325 56.400 -0.457 0.000 0.809 111 E CB -0.371 29.209 29.700 -0.200 0.000 0.756 111 E HN 0.933 nan 8.360 nan 0.000 0.459 112 E N 0.659 120.795 120.200 -0.106 0.000 2.118 112 E HA -0.264 4.086 4.350 -0.000 0.000 0.195 112 E C 2.218 178.800 176.600 -0.030 0.000 0.992 112 E CA 1.110 57.484 56.400 -0.043 0.000 0.804 112 E CB -0.225 29.470 29.700 -0.009 0.000 0.741 112 E HN 0.258 nan 8.360 nan 0.000 0.458 113 Q N 0.624 120.402 119.800 -0.038 0.000 2.033 113 Q HA 0.016 4.356 4.340 -0.000 0.000 0.196 113 Q C 2.367 178.349 176.000 -0.030 0.000 0.970 113 Q CA 1.301 57.126 55.803 0.036 0.000 0.828 113 Q CB -0.334 28.424 28.738 0.033 0.000 0.895 113 Q HN 0.404 nan 8.270 nan 0.000 0.440 114 A N 1.564 124.301 122.820 -0.139 0.000 1.829 114 A HA -0.243 4.077 4.320 -0.000 0.000 0.216 114 A C 2.222 179.723 177.584 -0.139 0.000 1.207 114 A CA 1.942 53.886 52.037 -0.155 0.000 0.622 114 A CB -0.952 17.802 19.000 -0.410 0.000 0.846 114 A HN 0.383 nan 8.150 nan 0.000 0.447 115 M N -1.075 118.403 119.600 -0.204 0.000 2.113 115 M HA -0.298 4.182 4.480 -0.000 0.000 0.255 115 M C 2.077 178.339 176.300 -0.064 0.000 1.073 115 M CA 2.754 58.006 55.300 -0.080 0.000 1.091 115 M CB -0.258 32.314 32.600 -0.047 0.000 1.309 115 M HN 0.544 nan 8.290 nan 0.000 0.407 116 E N 0.171 120.322 120.200 -0.080 0.000 2.204 116 E HA -0.134 4.216 4.350 -0.000 0.000 0.195 116 E C 1.596 178.061 176.600 -0.225 0.000 0.990 116 E CA 1.674 58.026 56.400 -0.080 0.000 0.821 116 E CB -0.289 29.408 29.700 -0.005 0.000 0.750 116 E HN 0.579 nan 8.360 nan 0.000 0.477 117 A N 0.797 123.391 122.820 -0.377 0.000 1.835 117 A HA -0.158 4.162 4.320 -0.000 0.000 0.215 117 A C 2.305 179.730 177.584 -0.264 0.000 1.199 117 A CA 1.683 53.392 52.037 -0.547 0.000 0.615 117 A CB -0.959 17.866 19.000 -0.292 0.000 0.838 117 A HN 0.337 nan 8.150 nan 0.000 0.444 118 L N -1.063 120.077 121.223 -0.138 0.000 2.013 118 L HA -0.264 4.076 4.340 -0.000 0.000 0.212 118 L C 2.773 179.591 176.870 -0.087 0.000 1.073 118 L CA 2.023 56.804 54.840 -0.099 0.000 0.753 118 L CB -0.781 41.273 42.059 -0.008 0.000 0.890 118 L HN 0.512 nan 8.230 nan 0.000 0.432 119 R N 0.442 120.913 120.500 -0.048 0.000 2.159 119 R HA -0.261 4.079 4.340 -0.000 0.000 0.252 119 R C 2.268 178.599 176.300 0.052 0.000 1.144 119 R CA 2.066 58.162 56.100 -0.006 0.000 0.961 119 R CB -0.201 30.118 30.300 0.031 0.000 0.877 119 R HN 0.266 nan 8.270 nan 0.000 0.444 120 I N 0.637 121.239 120.570 0.052 0.000 2.099 120 I HA -0.260 3.910 4.170 -0.000 0.000 0.239 120 I C 2.662 178.808 176.117 0.048 0.000 1.066 120 I CA 1.599 62.971 61.300 0.120 0.000 1.324 120 I CB -1.815 36.191 38.000 0.012 0.000 1.037 120 I HN 0.331 nan 8.210 nan 0.000 0.401 121 A N 1.351 124.104 122.820 -0.113 0.000 1.894 121 A HA -0.282 4.038 4.320 -0.000 0.000 0.220 121 A C 2.539 180.033 177.584 -0.151 0.000 1.237 121 A CA 2.800 54.698 52.037 -0.232 0.000 0.660 121 A CB -1.671 17.048 19.000 -0.467 0.000 0.835 121 A HN 0.474 nan 8.150 nan 0.000 0.461 122 G N -1.468 107.247 108.800 -0.141 0.000 2.596 122 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.223 122 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.223 122 G C 1.425 176.222 174.900 -0.171 0.000 1.120 122 G CA 1.383 46.394 45.100 -0.147 0.000 0.752 122 G HN 0.775 nan 8.290 nan 0.000 0.596 123 H N 0.448 119.491 119.070 -0.045 0.000 2.423 123 H HA 0.003 4.559 4.556 -0.000 0.000 0.297 123 H C 2.485 177.797 175.328 -0.026 0.000 1.075 123 H CA 1.366 57.397 56.048 -0.029 0.000 1.342 123 H CB 0.188 29.932 29.762 -0.030 0.000 1.395 123 H HN 0.267 nan 8.280 nan 0.000 0.530 124 K N 1.031 121.466 120.400 0.059 0.000 2.007 124 K HA 0.035 4.355 4.320 -0.000 0.000 0.206 124 K C 1.225 177.843 176.600 0.030 0.000 1.047 124 K CA 0.171 56.475 56.287 0.029 0.000 0.937 124 K CB -0.632 31.861 32.500 -0.011 0.000 0.718 124 K HN 0.197 nan 8.250 nan 0.000 0.438 125 L N 3.739 124.975 121.223 0.022 0.000 2.485 125 L HA 0.015 4.355 4.340 -0.000 0.000 0.275 125 L C -1.379 175.509 176.870 0.030 0.000 1.207 125 L CA -0.961 53.910 54.840 0.051 0.000 0.855 125 L CB -0.071 42.036 42.059 0.080 0.000 1.114 125 L HN 0.039 nan 8.230 nan 0.000 0.485 126 P HA 0.180 nan 4.420 nan 0.000 0.253 126 P C -0.139 177.166 177.300 0.010 0.000 1.508 126 P CA 0.537 63.648 63.100 0.018 0.000 0.883 126 P CB 0.101 31.811 31.700 0.016 0.000 1.519 127 I N -1.454 119.122 120.570 0.011 0.000 3.516 127 I HA 0.457 4.627 4.170 -0.000 0.000 0.297 127 I C 0.266 176.376 176.117 -0.012 0.000 1.139 127 I CA -1.564 59.739 61.300 0.005 0.000 1.020 127 I CB 1.656 39.670 38.000 0.023 0.000 1.341 127 I HN -0.366 nan 8.210 nan 0.000 0.490 128 K N 1.213 121.607 120.400 -0.010 0.000 2.244 128 K HA 0.526 4.846 4.320 -0.000 0.000 0.260 128 K C -0.839 175.755 176.600 -0.010 0.000 0.951 128 K CA -0.359 55.916 56.287 -0.021 0.000 0.826 128 K CB 1.945 34.436 32.500 -0.015 0.000 1.108 128 K HN 0.793 nan 8.250 nan 0.000 0.433 129 T N -0.374 114.167 114.554 -0.021 0.000 2.841 129 T HA 0.554 4.904 4.350 -0.000 0.000 0.276 129 T C -0.749 173.954 174.700 0.005 0.000 1.003 129 T CA -0.908 61.193 62.100 0.001 0.000 0.995 129 T CB 1.901 70.770 68.868 0.002 0.000 1.260 129 T HN 0.485 nan 8.240 nan 0.000 0.581 130 K N -0.027 120.388 120.400 0.025 0.000 2.542 130 K HA 0.589 4.909 4.320 -0.000 0.000 0.259 130 K C -1.841 174.790 176.600 0.051 0.000 0.932 130 K CA -0.869 55.437 56.287 0.031 0.000 0.820 130 K CB 2.028 34.547 32.500 0.031 0.000 1.345 130 K HN 0.719 nan 8.250 nan 0.000 0.432 131 I N 3.285 123.890 120.570 0.058 0.000 2.412 131 I HA 0.424 4.594 4.170 -0.000 0.000 0.296 131 I C -0.469 175.703 176.117 0.091 0.000 0.987 131 I CA -1.114 60.238 61.300 0.087 0.000 1.180 131 I CB 1.932 39.989 38.000 0.094 0.000 1.340 131 I HN 0.252 nan 8.210 nan 0.000 0.455 132 V N 5.864 125.840 119.914 0.104 0.000 3.074 132 V HA 0.491 4.611 4.120 -0.000 0.000 0.314 132 V C 0.400 176.511 176.094 0.029 0.000 1.117 132 V CA -0.633 61.708 62.300 0.068 0.000 1.014 132 V CB 2.223 34.080 31.823 0.056 0.000 1.057 132 V HN 0.727 nan 8.190 nan 0.000 0.438 133 R N 0.493 120.955 120.500 -0.063 0.000 1.921 133 R HA 0.568 4.908 4.340 -0.000 0.000 0.190 133 R C 0.891 177.042 176.300 -0.249 0.000 1.595 133 R CA 0.169 56.104 56.100 -0.275 0.000 1.236 133 R CB 0.331 30.494 30.300 -0.227 0.000 1.010 133 R HN 0.691 nan 8.270 nan 0.000 0.482 134 R N -2.075 118.338 120.500 -0.145 0.000 4.691 134 R HA -0.094 4.246 4.340 -0.000 0.000 0.246 134 R C -1.017 175.242 176.300 -0.068 0.000 0.891 134 R CA 0.184 56.225 56.100 -0.099 0.000 0.626 134 R CB -0.439 29.779 30.300 -0.137 0.000 2.049 134 R HN 0.299 nan 8.270 nan 0.000 0.373 135 D N -0.941 119.417 120.400 -0.070 0.000 2.955 135 D HA -0.264 4.376 4.640 -0.000 0.000 0.205 135 D C 0.408 176.684 176.300 -0.040 0.000 1.104 135 D CA 1.749 55.716 54.000 -0.055 0.000 1.005 135 D CB -0.871 39.898 40.800 -0.051 0.000 1.123 135 D HN 0.510 nan 8.370 nan 0.000 0.407 136 A N -0.118 122.692 122.820 -0.018 0.000 3.559 136 A HA 0.205 4.525 4.320 -0.000 0.000 0.145 136 A C 0.736 178.331 177.584 0.018 0.000 1.506 136 A CA 0.281 52.326 52.037 0.013 0.000 1.065 136 A CB -0.838 18.198 19.000 0.061 0.000 1.485 136 A HN 0.161 nan 8.150 nan 0.000 0.698 137 Y N 0.893 121.161 120.300 -0.053 0.000 2.960 137 Y HA 0.170 4.720 4.550 -0.000 0.000 0.345 137 Y C 0.212 176.002 175.900 -0.183 0.000 1.277 137 Y CA 1.502 59.551 58.100 -0.085 0.000 1.508 137 Y CB 0.188 38.634 38.460 -0.025 0.000 1.317 137 Y HN 0.641 nan 8.280 nan 0.000 0.639 138 D N 1.599 121.942 120.400 -0.095 0.000 2.918 138 D HA 0.065 4.705 4.640 -0.000 0.000 0.342 138 D C -1.171 175.023 176.300 -0.176 0.000 1.403 138 D CA -0.607 53.348 54.000 -0.075 0.000 0.776 138 D CB 0.678 41.406 40.800 -0.120 0.000 1.365 138 D HN 0.635 nan 8.370 nan 0.000 0.468 139 E N -0.096 120.041 120.200 -0.104 0.000 3.306 139 E HA 0.494 4.844 4.350 -0.000 0.000 0.197 139 E C -0.432 176.118 176.600 -0.085 0.000 0.980 139 E CA -0.259 56.088 56.400 -0.089 0.000 1.259 139 E CB 1.524 31.214 29.700 -0.018 0.000 1.112 139 E HN 0.361 nan 8.360 nan 0.000 0.458 140 A N 0.825 123.585 122.820 -0.100 0.000 2.247 140 A HA 0.637 4.957 4.320 -0.000 0.000 0.313 140 A C 0.016 177.555 177.584 -0.076 0.000 1.109 140 A CA -0.266 51.724 52.037 -0.078 0.000 0.890 140 A CB 1.104 20.059 19.000 -0.074 0.000 1.239 140 A HN 0.119 nan 8.150 nan 0.000 0.506 141 Q N 0.000 119.765 119.800 -0.059 0.000 2.315 141 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 141 Q CA 0.000 55.772 55.803 -0.052 0.000 1.022 141 Q CB 0.000 28.711 28.738 -0.044 0.000 1.108 141 Q HN 0.000 nan 8.270 nan 0.000 0.481