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 2ccl_1_C DATA FIRST_RESID 5 DATA SEQUENCE GVVVEIGKVT GSVGTTVEIP VYFRGVPSKG IANCDFVFRY DPNVLEIIGI DATA SEQUENCE DPGDIIVDPN PTKSFDTAIY PDRKIIVFLF AEDSGTGAYA ITKDGVFAKI DATA SEQUENCE RATVKSSAPG YITFDEVGGF ADNDLVEQKV SFIDGGVNVG NATPTKLEH 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 5 G C 0.000 174.741 174.900 -0.265 0.000 0.946 5 G CA 0.000 44.981 45.100 -0.197 0.000 0.502 6 V N 0.816 120.491 119.914 -0.399 0.000 2.530 6 V HA 0.511 4.631 4.120 0.000 0.000 0.282 6 V C 0.097 175.821 176.094 -0.617 0.000 1.048 6 V CA -0.361 61.614 62.300 -0.541 0.000 0.997 6 V CB 1.126 32.434 31.823 -0.859 0.000 0.987 6 V HN 0.528 nan 8.190 nan 0.000 0.477 7 V N 5.594 125.207 119.914 -0.503 0.000 2.417 7 V HA 0.404 4.525 4.120 0.000 0.000 0.291 7 V C -0.179 175.621 176.094 -0.491 0.000 1.024 7 V CA -0.589 61.419 62.300 -0.487 0.000 0.861 7 V CB 1.872 33.522 31.823 -0.288 0.000 0.985 7 V HN 0.603 nan 8.190 nan 0.000 0.436 8 V N 4.501 124.019 119.914 -0.659 0.000 2.328 8 V HA 0.421 4.541 4.120 0.000 0.000 0.278 8 V C 0.017 176.035 176.094 -0.126 0.000 1.021 8 V CA -0.449 61.605 62.300 -0.411 0.000 0.838 8 V CB 1.357 32.725 31.823 -0.758 0.000 0.999 8 V HN 0.965 nan 8.190 nan 0.000 0.447 9 E N 4.719 124.974 120.200 0.092 0.000 2.158 9 E HA 0.537 4.887 4.350 0.000 0.000 0.271 9 E C -0.970 175.782 176.600 0.254 0.000 0.911 9 E CA -0.764 55.713 56.400 0.129 0.000 0.767 9 E CB 1.429 31.184 29.700 0.091 0.000 1.120 9 E HN 0.652 nan 8.360 nan 0.000 0.405 10 I N 4.016 124.670 120.570 0.140 0.000 2.396 10 I HA 0.221 4.392 4.170 0.000 0.000 0.289 10 I C 1.112 177.347 176.117 0.198 0.000 1.056 10 I CA -0.252 61.133 61.300 0.141 0.000 1.365 10 I CB 1.105 39.084 38.000 -0.035 0.000 1.407 10 I HN 0.585 nan 8.210 nan 0.000 0.509 11 G N 5.610 114.577 108.800 0.278 0.000 2.699 11 G HA2 0.211 4.171 3.960 0.000 0.000 0.246 11 G HA3 0.211 4.171 3.960 0.000 0.000 0.246 11 G C -0.395 174.614 174.900 0.182 0.000 1.219 11 G CA -0.483 44.800 45.100 0.304 0.000 0.866 11 G HN 0.611 nan 8.290 nan 0.000 0.572 12 K N -0.270 120.223 120.400 0.155 0.000 2.502 12 K HA 0.500 4.820 4.320 0.000 0.000 0.254 12 K C -0.386 176.277 176.600 0.104 0.000 0.947 12 K CA -0.643 55.716 56.287 0.121 0.000 0.834 12 K CB 2.172 34.732 32.500 0.100 0.000 1.112 12 K HN 0.473 nan 8.250 nan 0.000 0.427 13 V N -1.106 118.864 119.914 0.094 0.000 3.141 13 V HA 0.717 4.837 4.120 0.000 0.000 0.312 13 V C -0.289 175.839 176.094 0.058 0.000 1.157 13 V CA -0.819 61.525 62.300 0.073 0.000 1.041 13 V CB 1.766 33.631 31.823 0.070 0.000 1.071 13 V HN 0.813 nan 8.190 nan 0.000 0.441 14 T N -1.618 112.963 114.554 0.045 0.000 2.924 14 T HA 0.956 5.306 4.350 0.000 0.000 0.291 14 T C -0.082 174.634 174.700 0.027 0.000 1.045 14 T CA -0.277 61.844 62.100 0.034 0.000 1.015 14 T CB 1.520 70.406 68.868 0.030 0.000 1.103 14 T HN 2.201 nan 8.240 nan 0.000 0.496 15 G N 0.462 109.274 108.800 0.020 0.000 2.633 15 G HA2 0.493 4.453 3.960 0.000 0.000 0.299 15 G HA3 0.493 4.453 3.960 0.000 0.000 0.299 15 G C -0.837 174.070 174.900 0.011 0.000 1.501 15 G CA -0.871 44.239 45.100 0.016 0.000 0.887 15 G HN 0.798 nan 8.290 nan 0.000 0.561 16 S N -0.521 115.185 115.700 0.010 0.000 2.584 16 S HA 0.351 4.821 4.470 0.000 0.000 0.270 16 S C 1.027 175.632 174.600 0.007 0.000 1.346 16 S CA -0.515 57.690 58.200 0.007 0.000 1.018 16 S CB 1.324 64.529 63.200 0.007 0.000 0.899 16 S HN 0.749 nan 8.310 nan 0.000 0.542 17 V N 2.295 122.213 119.914 0.005 0.000 2.617 17 V HA 0.335 4.455 4.120 0.000 0.000 0.304 17 V C 1.539 177.637 176.094 0.007 0.000 1.040 17 V CA 1.554 63.858 62.300 0.006 0.000 1.149 17 V CB -0.280 31.546 31.823 0.005 0.000 0.914 17 V HN 1.269 nan 8.190 nan 0.000 0.487 18 G N 3.635 112.440 108.800 0.008 0.000 2.254 18 G HA2 -0.228 3.732 3.960 0.000 0.000 0.225 18 G HA3 -0.228 3.732 3.960 0.000 0.000 0.225 18 G C 0.409 175.313 174.900 0.007 0.000 1.003 18 G CA 0.183 45.287 45.100 0.007 0.000 0.622 18 G HN 1.225 nan 8.290 nan 0.000 0.507 19 T N 0.030 114.589 114.554 0.008 0.000 2.897 19 T HA 0.576 4.926 4.350 0.000 0.000 0.294 19 T C 0.171 174.876 174.700 0.009 0.000 1.004 19 T CA 0.626 62.730 62.100 0.008 0.000 1.106 19 T CB 1.759 70.632 68.868 0.009 0.000 0.949 19 T HN 0.325 nan 8.240 nan 0.000 0.520 20 T N 3.491 118.048 114.554 0.006 0.000 2.771 20 T HA 0.526 4.876 4.350 0.000 0.000 0.291 20 T C 0.397 175.102 174.700 0.008 0.000 0.954 20 T CA -0.651 61.452 62.100 0.006 0.000 1.045 20 T CB 0.601 69.469 68.868 0.000 0.000 0.917 20 T HN 0.872 nan 8.240 nan 0.000 0.484 21 V N 1.165 121.087 119.914 0.013 0.000 2.881 21 V HA 0.676 4.796 4.120 0.000 0.000 0.316 21 V C -0.416 175.689 176.094 0.019 0.000 1.070 21 V CA -1.141 61.170 62.300 0.019 0.000 0.976 21 V CB 1.921 33.760 31.823 0.027 0.000 1.038 21 V HN 0.794 nan 8.190 nan 0.000 0.446 22 E N 2.156 122.370 120.200 0.023 0.000 2.133 22 E HA 0.559 4.909 4.350 0.000 0.000 0.274 22 E C -1.382 175.242 176.600 0.041 0.000 0.930 22 E CA -0.541 55.872 56.400 0.022 0.000 0.770 22 E CB 1.895 31.599 29.700 0.007 0.000 1.104 22 E HN 0.671 nan 8.360 nan 0.000 0.403 23 I N 5.932 126.537 120.570 0.057 0.000 2.306 23 I HA 0.232 4.402 4.170 0.000 0.000 0.288 23 I C -2.327 173.832 176.117 0.069 0.000 1.036 23 I CA -2.171 59.181 61.300 0.086 0.000 1.221 23 I CB 0.729 38.803 38.000 0.123 0.000 1.385 23 I HN 0.227 nan 8.210 nan 0.000 0.472 24 P HA 0.170 nan 4.420 nan 0.000 0.271 24 P C -0.709 176.508 177.300 -0.138 0.000 1.218 24 P CA -0.275 62.712 63.100 -0.189 0.000 0.780 24 P CB 0.846 32.253 31.700 -0.488 0.000 0.901 25 V N 3.999 123.853 119.914 -0.099 0.000 2.357 25 V HA 0.282 4.402 4.120 0.000 0.000 0.284 25 V C -0.537 175.565 176.094 0.013 0.000 1.018 25 V CA -0.427 61.948 62.300 0.125 0.000 0.841 25 V CB -0.012 32.053 31.823 0.404 0.000 0.991 25 V HN 0.403 nan 8.190 nan 0.000 0.437 26 Y N 4.295 124.737 120.300 0.237 0.000 2.334 26 Y HA 0.627 5.177 4.550 -0.000 0.000 0.328 26 Y C -0.168 175.981 175.900 0.415 0.000 1.130 26 Y CA -0.696 57.534 58.100 0.218 0.000 1.163 26 Y CB 1.249 39.785 38.460 0.127 0.000 1.207 26 Y HN 0.443 nan 8.280 nan 0.000 0.471 27 F N 2.762 122.823 119.950 0.186 0.000 2.444 27 F HA 0.590 5.117 4.527 0.000 0.000 0.342 27 F C 0.126 175.949 175.800 0.038 0.000 1.121 27 F CA -1.510 56.526 58.000 0.060 0.000 0.997 27 F CB 1.368 40.401 39.000 0.055 0.000 1.130 27 F HN 0.368 nan 8.300 nan 0.000 0.454 28 R N 0.116 120.663 120.500 0.077 0.000 2.854 28 R HA 0.581 4.921 4.340 0.000 0.000 0.271 28 R C 0.370 176.620 176.300 -0.083 0.000 0.996 28 R CA -0.556 55.545 56.100 0.001 0.000 0.961 28 R CB 1.932 32.206 30.300 -0.043 0.000 1.182 28 R HN 0.769 nan 8.270 nan 0.000 0.479 29 G N 0.544 109.308 108.800 -0.059 0.000 2.176 29 G HA2 -0.236 3.724 3.960 0.000 0.000 0.252 29 G HA3 -0.236 3.724 3.960 0.000 0.000 0.252 29 G C -0.030 174.831 174.900 -0.066 0.000 1.024 29 G CA 0.081 45.131 45.100 -0.083 0.000 0.755 29 G HN 0.331 nan 8.290 nan 0.000 0.507 30 V N 2.623 122.535 119.914 -0.004 0.000 2.485 30 V HA 0.273 4.393 4.120 0.000 0.000 0.287 30 V C -0.593 175.524 176.094 0.038 0.000 1.022 30 V CA -0.772 61.555 62.300 0.046 0.000 1.067 30 V CB 0.720 32.616 31.823 0.121 0.000 0.967 30 V HN 0.385 nan 8.190 nan 0.000 0.479 31 P HA 0.077 nan 4.420 nan 0.000 0.268 31 P C 0.873 178.204 177.300 0.052 0.000 1.205 31 P CA 0.036 63.157 63.100 0.035 0.000 0.771 31 P CB 1.000 32.723 31.700 0.038 0.000 0.858 32 S N 2.133 117.857 115.700 0.040 0.000 2.400 32 S HA -0.168 4.302 4.470 0.000 0.000 0.232 32 S C 1.623 176.255 174.600 0.052 0.000 1.025 32 S CA 1.243 59.469 58.200 0.044 0.000 0.993 32 S CB -0.468 62.751 63.200 0.032 0.000 0.808 32 S HN 0.414 nan 8.310 nan 0.000 0.478 33 K N 0.123 120.553 120.400 0.051 0.000 2.089 33 K HA -0.014 4.307 4.320 0.000 0.000 0.210 33 K C 1.049 177.695 176.600 0.077 0.000 1.048 33 K CA 0.827 57.148 56.287 0.056 0.000 0.926 33 K CB -0.524 32.007 32.500 0.052 0.000 0.714 33 K HN 0.552 nan 8.250 nan 0.000 0.448 34 G N 0.460 109.316 108.800 0.095 0.000 2.674 34 G HA2 -0.097 3.863 3.960 0.000 0.000 0.686 34 G HA3 -0.097 3.863 3.960 0.000 0.000 0.686 34 G C -0.989 174.006 174.900 0.159 0.000 1.195 34 G CA -1.009 44.169 45.100 0.130 0.000 0.776 34 G HN 0.007 nan 8.290 nan 0.000 0.654 35 I N 2.160 122.854 120.570 0.206 0.000 2.325 35 I HA 0.445 4.615 4.170 0.000 0.000 0.291 35 I C 1.561 177.884 176.117 0.343 0.000 1.019 35 I CA 0.394 61.843 61.300 0.248 0.000 1.302 35 I CB 0.788 38.946 38.000 0.264 0.000 1.401 35 I HN 0.916 nan 8.210 nan 0.000 0.485 36 A N 6.466 129.444 122.820 0.263 0.000 1.975 36 A HA 0.025 4.345 4.320 0.000 0.000 0.215 36 A C 0.594 178.296 177.584 0.196 0.000 1.170 36 A CA 0.846 53.016 52.037 0.223 0.000 0.656 36 A CB -0.237 18.830 19.000 0.111 0.000 0.821 36 A HN 0.874 nan 8.150 nan 0.000 0.449 37 N N -2.444 116.388 118.700 0.220 0.000 2.745 37 N HA 0.496 5.236 4.740 0.000 0.000 0.256 37 N C -0.951 174.582 175.510 0.039 0.000 1.268 37 N CA -0.084 53.059 53.050 0.155 0.000 0.887 37 N CB 1.130 39.631 38.487 0.024 0.000 1.575 37 N HN 0.514 nan 8.380 nan 0.000 0.496 38 C N -0.616 118.693 119.300 0.015 0.000 3.171 38 C HA 0.855 5.315 4.460 0.000 0.000 0.336 38 C C -2.168 172.787 174.990 -0.059 0.000 1.198 38 C CA -0.909 57.958 59.018 -0.253 0.000 1.319 38 C CB 1.401 28.543 27.740 -0.996 0.000 1.682 38 C HN 0.893 nan 8.230 nan 0.000 0.497 39 D N 1.320 121.742 120.400 0.036 0.000 2.936 39 D HA 0.735 5.375 4.640 0.000 0.000 0.238 39 D C -0.921 175.493 176.300 0.190 0.000 1.248 39 D CA -0.016 53.979 54.000 -0.008 0.000 0.903 39 D CB 1.965 42.781 40.800 0.026 0.000 1.544 39 D HN 0.816 nan 8.370 nan 0.000 0.543 40 F N -1.029 119.040 119.950 0.199 0.000 2.686 40 F HA 0.700 5.227 4.527 -0.001 0.000 0.311 40 F C -1.758 174.103 175.800 0.102 0.000 1.128 40 F CA -1.201 56.902 58.000 0.172 0.000 0.946 40 F CB 1.378 40.534 39.000 0.260 0.000 1.336 40 F HN 0.113 nan 8.300 nan 0.000 0.457 41 V N 2.141 122.230 119.914 0.292 0.000 2.540 41 V HA 0.560 4.680 4.120 0.000 0.000 0.302 41 V C -1.124 175.178 176.094 0.346 0.000 1.035 41 V CA -0.567 61.864 62.300 0.218 0.000 0.873 41 V CB 1.574 33.467 31.823 0.117 0.000 0.992 41 V HN 0.614 nan 8.190 nan 0.000 0.428 42 F N 2.636 122.830 119.950 0.407 0.000 2.492 42 F HA 0.674 5.200 4.527 -0.001 0.000 0.327 42 F C 0.587 176.554 175.800 0.279 0.000 1.079 42 F CA -1.361 56.837 58.000 0.331 0.000 0.967 42 F CB 1.682 40.968 39.000 0.477 0.000 1.169 42 F HN 0.306 nan 8.300 nan 0.000 0.472 43 R N 1.503 122.245 120.500 0.403 0.000 2.536 43 R HA 0.601 4.942 4.340 0.000 0.000 0.279 43 R C -1.334 175.205 176.300 0.399 0.000 1.001 43 R CA -0.765 55.522 56.100 0.311 0.000 1.027 43 R CB 1.931 32.320 30.300 0.148 0.000 1.096 43 R HN 0.802 nan 8.270 nan 0.000 0.502 44 Y N -2.106 118.286 120.300 0.155 0.000 2.670 44 Y HA 0.362 4.913 4.550 0.001 0.000 0.334 44 Y C -1.525 174.433 175.900 0.097 0.000 1.185 44 Y CA -1.400 56.782 58.100 0.136 0.000 1.053 44 Y CB 1.566 40.116 38.460 0.149 0.000 1.298 44 Y HN 0.337 nan 8.280 nan 0.000 0.459 45 D N 2.576 122.995 120.400 0.031 0.000 2.392 45 D HA 0.375 5.015 4.640 0.000 0.000 0.228 45 D C -2.167 174.100 176.300 -0.054 0.000 1.074 45 D CA -2.585 51.361 54.000 -0.091 0.000 0.838 45 D CB 1.997 42.798 40.800 0.002 0.000 1.067 45 D HN 0.391 nan 8.370 nan 0.000 0.511 46 P HA -0.006 nan 4.420 nan 0.000 0.226 46 P C 0.879 178.205 177.300 0.043 0.000 1.153 46 P CA 0.380 63.471 63.100 -0.016 0.000 0.777 46 P CB 0.446 32.077 31.700 -0.114 0.000 0.794 47 N N -0.734 117.968 118.700 0.004 0.000 2.309 47 N HA -0.063 4.677 4.740 0.000 0.000 0.182 47 N C 1.509 177.036 175.510 0.028 0.000 1.018 47 N CA 1.013 54.071 53.050 0.013 0.000 0.876 47 N CB -0.508 37.977 38.487 -0.003 0.000 0.972 47 N HN 0.099 nan 8.380 nan 0.000 0.434 48 V N 0.158 120.098 119.914 0.043 0.000 2.672 48 V HA 0.164 4.284 4.120 0.000 0.000 0.242 48 V C 0.857 176.993 176.094 0.070 0.000 1.059 48 V CA 0.650 62.974 62.300 0.039 0.000 1.081 48 V CB 0.262 32.094 31.823 0.014 0.000 0.752 48 V HN 0.050 nan 8.190 nan 0.000 0.472 49 L N 0.901 122.208 121.223 0.140 0.000 2.356 49 L HA 0.507 4.847 4.340 0.000 0.000 0.277 49 L C -0.261 176.723 176.870 0.189 0.000 0.996 49 L CA -0.135 54.794 54.840 0.148 0.000 0.822 49 L CB 2.253 44.408 42.059 0.161 0.000 1.256 49 L HN 0.147 nan 8.230 nan 0.000 0.413 50 E N 4.637 124.899 120.200 0.103 0.000 2.014 50 E HA 0.300 4.650 4.350 0.000 0.000 0.275 50 E C -0.693 175.918 176.600 0.018 0.000 0.997 50 E CA -0.542 55.911 56.400 0.088 0.000 0.804 50 E CB 0.732 30.464 29.700 0.054 0.000 1.090 50 E HN 0.505 nan 8.360 nan 0.000 0.401 51 I N 7.425 127.971 120.570 -0.040 0.000 2.406 51 I HA 0.029 4.199 4.170 0.000 0.000 0.293 51 I C 1.415 177.479 176.117 -0.088 0.000 1.101 51 I CA 0.103 61.315 61.300 -0.148 0.000 1.334 51 I CB 0.425 38.186 38.000 -0.398 0.000 1.421 51 I HN 0.665 nan 8.210 nan 0.000 0.513 52 I N 2.665 123.197 120.570 -0.063 0.000 3.603 52 I HA 0.481 4.651 4.170 0.000 0.000 0.297 52 I C 0.789 176.869 176.117 -0.062 0.000 1.269 52 I CA 0.003 61.274 61.300 -0.049 0.000 1.361 52 I CB 0.251 38.233 38.000 -0.030 0.000 1.063 52 I HN 0.546 nan 8.210 nan 0.000 0.448 53 G N 1.504 110.260 108.800 -0.072 0.000 2.519 53 G HA2 0.585 4.546 3.960 0.000 0.000 0.292 53 G HA3 0.585 4.546 3.960 0.000 0.000 0.292 53 G C -1.690 173.172 174.900 -0.063 0.000 1.507 53 G CA -0.684 44.374 45.100 -0.071 0.000 0.806 53 G HN 0.116 nan 8.290 nan 0.000 0.523 54 I N 1.483 122.020 120.570 -0.056 0.000 2.468 54 I HA 0.315 4.485 4.170 0.000 0.000 0.285 54 I C -1.306 174.857 176.117 0.078 0.000 1.039 54 I CA -0.793 60.507 61.300 -0.001 0.000 1.074 54 I CB 2.205 40.152 38.000 -0.089 0.000 1.228 54 I HN 0.208 nan 8.210 nan 0.000 0.436 55 D N 7.704 128.118 120.400 0.023 0.000 2.181 55 D HA 0.370 5.010 4.640 0.000 0.000 0.248 55 D C -2.455 173.647 176.300 -0.330 0.000 1.020 55 D CA -1.474 52.481 54.000 -0.073 0.000 0.891 55 D CB 1.559 42.300 40.800 -0.099 0.000 1.187 55 D HN 0.187 nan 8.370 nan 0.000 0.443 56 P HA 0.143 nan 4.420 nan 0.000 0.271 56 P C 0.215 177.107 177.300 -0.680 0.000 1.216 56 P CA -0.245 62.125 63.100 -1.217 0.000 0.771 56 P CB 0.729 31.850 31.700 -0.964 0.000 0.864 57 G N 2.469 110.852 108.800 -0.695 0.000 2.588 57 G HA2 0.089 4.049 3.960 0.000 0.000 0.281 57 G HA3 0.089 4.049 3.960 0.000 0.000 0.281 57 G C 0.827 175.540 174.900 -0.313 0.000 1.236 57 G CA -0.407 44.448 45.100 -0.408 0.000 0.969 57 G HN 0.545 nan 8.290 nan 0.000 0.504 58 D N -1.039 119.240 120.400 -0.202 0.000 2.312 58 D HA -0.163 4.478 4.640 0.000 0.000 0.211 58 D C 2.117 178.349 176.300 -0.114 0.000 0.964 58 D CA 0.748 54.666 54.000 -0.137 0.000 0.877 58 D CB -0.196 40.553 40.800 -0.086 0.000 0.924 58 D HN 0.522 nan 8.370 nan 0.000 0.515 59 I N -2.009 118.483 120.570 -0.130 0.000 3.564 59 I HA 0.175 4.346 4.170 0.000 0.000 0.294 59 I C 0.370 176.425 176.117 -0.103 0.000 1.289 59 I CA -0.177 61.072 61.300 -0.086 0.000 1.325 59 I CB -0.278 37.687 38.000 -0.058 0.000 1.039 59 I HN -0.244 nan 8.210 nan 0.000 0.474 60 I N 2.728 123.197 120.570 -0.168 0.000 2.301 60 I HA 0.067 4.237 4.170 0.000 0.000 0.292 60 I C 1.045 177.115 176.117 -0.078 0.000 1.046 60 I CA -0.436 60.792 61.300 -0.121 0.000 1.282 60 I CB 1.665 39.523 38.000 -0.237 0.000 1.409 60 I HN 0.106 nan 8.210 nan 0.000 0.484 61 V N 0.840 120.748 119.914 -0.010 0.000 3.578 61 V HA 0.195 4.315 4.120 0.000 0.000 0.290 61 V C 0.662 176.639 176.094 -0.194 0.000 1.376 61 V CA -0.251 62.023 62.300 -0.044 0.000 1.083 61 V CB -0.055 31.793 31.823 0.042 0.000 0.911 61 V HN 0.662 nan 8.190 nan 0.000 0.433 62 D N 3.538 123.744 120.400 -0.323 0.000 2.451 62 D HA 0.101 4.741 4.640 0.000 0.000 0.254 62 D C -0.913 175.120 176.300 -0.446 0.000 1.204 62 D CA -1.510 52.015 54.000 -0.792 0.000 0.896 62 D CB 1.842 42.348 40.800 -0.490 0.000 1.136 62 D HN 0.239 nan 8.370 nan 0.000 0.499 63 P HA -0.133 nan 4.420 nan 0.000 0.221 63 P C -0.561 176.652 177.300 -0.145 0.000 1.145 63 P CA 0.835 63.817 63.100 -0.197 0.000 0.795 63 P CB 0.177 31.803 31.700 -0.123 0.000 0.775 64 N N 0.175 118.777 118.700 -0.164 0.000 2.898 64 N HA 0.192 4.932 4.740 0.000 0.000 0.245 64 N C -2.159 173.300 175.510 -0.086 0.000 1.185 64 N CA -1.678 51.316 53.050 -0.094 0.000 0.879 64 N CB 1.001 39.457 38.487 -0.053 0.000 1.157 64 N HN -0.029 nan 8.380 nan 0.000 0.503 65 P HA -0.210 nan 4.420 nan 0.000 0.217 65 P C 1.433 178.766 177.300 0.054 0.000 1.148 65 P CA 1.360 64.435 63.100 -0.042 0.000 0.828 65 P CB 0.098 31.742 31.700 -0.092 0.000 0.783 66 T N -3.545 111.032 114.554 0.040 0.000 3.072 66 T HA -0.020 4.330 4.350 0.000 0.000 0.266 66 T C 1.571 176.295 174.700 0.040 0.000 1.127 66 T CA 0.780 62.918 62.100 0.065 0.000 1.107 66 T CB -0.612 68.273 68.868 0.028 0.000 0.910 66 T HN 0.160 nan 8.240 nan 0.000 0.513 67 K N 0.824 121.238 120.400 0.023 0.000 2.217 67 K HA 0.123 4.444 4.320 0.000 0.000 0.202 67 K C 2.141 178.749 176.600 0.013 0.000 1.051 67 K CA 1.091 57.387 56.287 0.015 0.000 0.952 67 K CB 0.080 32.592 32.500 0.020 0.000 0.736 67 K HN 0.297 nan 8.250 nan 0.000 0.453 68 S N -0.361 115.364 115.700 0.042 0.000 2.506 68 S HA 0.144 4.614 4.470 0.000 0.000 0.219 68 S C -0.294 174.371 174.600 0.108 0.000 1.031 68 S CA -0.351 57.846 58.200 -0.005 0.000 0.911 68 S CB 0.315 63.547 63.200 0.053 0.000 0.812 68 S HN 0.180 nan 8.310 nan 0.000 0.497 69 F N 2.020 121.991 119.950 0.035 0.000 2.539 69 F HA 0.634 5.161 4.527 0.001 0.000 0.318 69 F C -1.340 174.451 175.800 -0.015 0.000 1.135 69 F CA -0.667 57.378 58.000 0.075 0.000 0.915 69 F CB 1.484 40.516 39.000 0.053 0.000 1.176 69 F HN -0.143 nan 8.300 nan 0.000 0.440 70 D N 2.568 122.634 120.400 -0.556 0.000 2.602 70 D HA 0.518 5.158 4.640 0.000 0.000 0.236 70 D C -1.313 174.610 176.300 -0.628 0.000 1.209 70 D CA -0.013 53.722 54.000 -0.441 0.000 0.831 70 D CB 2.622 43.295 40.800 -0.211 0.000 1.478 70 D HN 0.659 nan 8.370 nan 0.000 0.438 71 T N -1.289 112.989 114.554 -0.460 0.000 2.865 71 T HA 0.925 5.275 4.350 0.000 0.000 0.294 71 T C -1.071 173.432 174.700 -0.329 0.000 1.119 71 T CA -0.824 60.994 62.100 -0.471 0.000 1.007 71 T CB 1.669 70.204 68.868 -0.555 0.000 1.225 71 T HN 0.526 nan 8.240 nan 0.000 0.515 72 A N 0.966 123.587 122.820 -0.332 0.000 2.486 72 A HA 0.798 5.118 4.320 0.000 0.000 0.300 72 A C -1.180 176.135 177.584 -0.448 0.000 1.048 72 A CA -0.933 50.881 52.037 -0.372 0.000 0.696 72 A CB 1.079 19.903 19.000 -0.293 0.000 1.278 72 A HN 0.888 nan 8.150 nan 0.000 0.405 73 I N 1.601 121.840 120.570 -0.551 0.000 2.389 73 I HA 0.371 4.541 4.170 0.000 0.000 0.288 73 I C -1.500 174.353 176.117 -0.440 0.000 0.999 73 I CA -0.298 60.793 61.300 -0.348 0.000 1.129 73 I CB 1.557 39.428 38.000 -0.214 0.000 1.288 73 I HN 0.647 nan 8.210 nan 0.000 0.444 74 Y N 7.422 127.791 120.300 0.116 0.000 2.805 74 Y HA 0.296 4.847 4.550 0.002 0.000 0.339 74 Y C -1.732 174.245 175.900 0.129 0.000 1.012 74 Y CA -1.877 56.280 58.100 0.095 0.000 1.262 74 Y CB 0.640 39.133 38.460 0.055 0.000 1.100 74 Y HN 0.447 nan 8.280 nan 0.000 0.559 75 P HA -0.197 nan 4.420 nan 0.000 0.218 75 P C 0.946 178.265 177.300 0.032 0.000 1.149 75 P CA 1.760 64.941 63.100 0.135 0.000 0.817 75 P CB 0.428 32.206 31.700 0.130 0.000 0.785 76 D N 0.276 120.722 120.400 0.076 0.000 2.149 76 D HA -0.160 4.480 4.640 0.000 0.000 0.201 76 D C 1.743 178.052 176.300 0.016 0.000 0.972 76 D CA 0.940 54.963 54.000 0.038 0.000 0.835 76 D CB -0.645 40.187 40.800 0.054 0.000 0.966 76 D HN 0.204 nan 8.370 nan 0.000 0.476 77 R N 0.306 120.837 120.500 0.051 0.000 2.280 77 R HA 0.121 4.461 4.340 0.000 0.000 0.195 77 R C 0.429 176.722 176.300 -0.012 0.000 0.935 77 R CA -0.020 56.081 56.100 0.001 0.000 1.033 77 R CB 0.174 30.440 30.300 -0.057 0.000 0.964 77 R HN 0.108 nan 8.270 nan 0.000 0.489 78 K N 0.685 121.058 120.400 -0.046 0.000 3.192 78 K HA -0.161 4.160 4.320 0.000 0.000 0.278 78 K C -0.373 176.210 176.600 -0.029 0.000 1.164 78 K CA 0.925 57.071 56.287 -0.235 0.000 0.816 78 K CB -1.875 30.496 32.500 -0.214 0.000 1.256 78 K HN 0.397 nan 8.250 nan 0.000 0.497 79 I N -2.242 118.471 120.570 0.238 0.000 2.934 79 I HA 0.706 4.877 4.170 0.000 0.000 0.306 79 I C -0.104 176.304 176.117 0.486 0.000 1.110 79 I CA -1.594 59.929 61.300 0.373 0.000 1.019 79 I CB 2.032 40.160 38.000 0.212 0.000 1.227 79 I HN 0.069 nan 8.210 nan 0.000 0.434 80 I N 2.039 122.836 120.570 0.377 0.000 2.509 80 I HA 0.807 4.977 4.170 0.000 0.000 0.293 80 I C -1.117 175.038 176.117 0.063 0.000 1.020 80 I CA -1.081 60.302 61.300 0.139 0.000 1.088 80 I CB 1.990 39.975 38.000 -0.026 0.000 1.267 80 I HN 0.371 nan 8.210 nan 0.000 0.430 81 V N 5.282 125.135 119.914 -0.102 0.000 2.495 81 V HA 0.509 4.630 4.120 0.000 0.000 0.298 81 V C -0.725 175.149 176.094 -0.366 0.000 1.031 81 V CA -0.364 61.888 62.300 -0.081 0.000 0.871 81 V CB 1.506 33.361 31.823 0.053 0.000 0.988 81 V HN 0.529 nan 8.190 nan 0.000 0.432 82 F N 4.776 124.531 119.950 -0.326 0.000 2.469 82 F HA 0.763 5.289 4.527 -0.001 0.000 0.332 82 F C -0.318 175.234 175.800 -0.413 0.000 1.103 82 F CA -0.820 56.907 58.000 -0.453 0.000 0.979 82 F CB 1.858 40.464 39.000 -0.658 0.000 1.137 82 F HN 0.315 nan 8.300 nan 0.000 0.463 83 L N 5.092 126.188 121.223 -0.211 0.000 2.441 83 L HA 0.583 4.923 4.340 0.000 0.000 0.270 83 L C -1.986 174.883 176.870 -0.002 0.000 0.973 83 L CA -0.577 54.196 54.840 -0.111 0.000 0.842 83 L CB 1.235 43.218 42.059 -0.128 0.000 1.239 83 L HN 0.489 nan 8.230 nan 0.000 0.406 84 F N 5.149 125.113 119.950 0.023 0.000 2.507 84 F HA 0.864 5.391 4.527 -0.000 0.000 0.325 84 F C -0.652 175.197 175.800 0.081 0.000 1.116 84 F CA -0.304 57.788 58.000 0.154 0.000 0.930 84 F CB 1.887 41.142 39.000 0.426 0.000 1.146 84 F HN 0.655 nan 8.300 nan 0.000 0.447 85 A N 4.929 127.316 122.820 -0.722 0.000 2.547 85 A HA 0.482 4.802 4.320 0.000 0.000 0.279 85 A C -1.155 176.015 177.584 -0.690 0.000 1.088 85 A CA -0.810 50.875 52.037 -0.586 0.000 0.796 85 A CB 0.289 19.149 19.000 -0.234 0.000 1.308 85 A HN 0.829 nan 8.150 nan 0.000 0.415 86 E N 1.305 121.055 120.200 -0.750 0.000 2.558 86 E HA 0.038 4.388 4.350 0.000 0.000 0.255 86 E C 0.086 176.635 176.600 -0.085 0.000 0.968 86 E CA 0.633 56.847 56.400 -0.310 0.000 0.939 86 E CB 0.623 30.339 29.700 0.026 0.000 0.921 86 E HN 0.472 nan 8.360 nan 0.000 0.477 87 D N 2.303 122.752 120.400 0.081 0.000 2.348 87 D HA -0.077 4.563 4.640 0.000 0.000 0.211 87 D C 1.411 177.752 176.300 0.070 0.000 0.998 87 D CA 1.030 55.084 54.000 0.090 0.000 0.873 87 D CB 0.115 40.991 40.800 0.128 0.000 0.925 87 D HN 0.524 nan 8.370 nan 0.000 0.524 88 S N -0.979 114.692 115.700 -0.049 0.000 2.402 88 S HA 0.022 4.492 4.470 0.000 0.000 0.229 88 S C 2.058 176.561 174.600 -0.161 0.000 1.021 88 S CA 1.184 59.197 58.200 -0.312 0.000 0.974 88 S CB -0.421 62.274 63.200 -0.841 0.000 0.800 88 S HN 0.364 nan 8.310 nan 0.000 0.484 89 G N 0.389 109.124 108.800 -0.107 0.000 2.179 89 G HA2 -0.296 3.664 3.960 0.000 0.000 0.260 89 G HA3 -0.296 3.664 3.960 0.000 0.000 0.260 89 G C 0.806 175.666 174.900 -0.068 0.000 0.977 89 G CA 1.107 46.166 45.100 -0.069 0.000 0.641 89 G HN 1.391 nan 8.290 nan 0.000 0.533 90 T N -3.514 110.981 114.554 -0.098 0.000 3.004 90 T HA 0.507 4.857 4.350 0.000 0.000 0.266 90 T C 2.178 176.845 174.700 -0.056 0.000 0.986 90 T CA 1.609 63.664 62.100 -0.076 0.000 0.902 90 T CB 0.875 69.686 68.868 -0.094 0.000 1.118 90 T HN 2.123 nan 8.240 nan 0.000 0.522 91 G N 0.997 109.764 108.800 -0.055 0.000 2.176 91 G HA2 -0.176 3.784 3.960 0.000 0.000 0.232 91 G HA3 -0.176 3.784 3.960 0.000 0.000 0.232 91 G C 1.213 176.114 174.900 0.002 0.000 0.986 91 G CA 0.222 45.322 45.100 -0.001 0.000 0.643 91 G HN 1.057 nan 8.290 nan 0.000 0.522 92 A N -0.439 122.318 122.820 -0.105 0.000 2.019 92 A HA 0.256 4.576 4.320 0.000 0.000 0.219 92 A C 1.664 179.295 177.584 0.078 0.000 1.164 92 A CA 2.083 54.053 52.037 -0.111 0.000 0.644 92 A CB -0.372 18.442 19.000 -0.310 0.000 0.805 92 A HN 0.781 nan 8.150 nan 0.000 0.449 93 Y N -0.698 119.659 120.300 0.094 0.000 2.607 93 Y HA 0.581 5.131 4.550 0.000 0.000 0.266 93 Y C 1.255 177.315 175.900 0.266 0.000 1.178 93 Y CA -1.140 57.047 58.100 0.144 0.000 1.226 93 Y CB -1.262 37.266 38.460 0.113 0.000 1.144 93 Y HN 0.289 nan 8.280 nan 0.000 0.528 94 A N 0.647 123.679 122.820 0.354 0.000 2.466 94 A HA 0.283 4.603 4.320 0.000 0.000 0.238 94 A C 0.262 178.045 177.584 0.331 0.000 1.074 94 A CA -0.283 51.986 52.037 0.386 0.000 0.774 94 A CB -0.107 19.039 19.000 0.244 0.000 1.015 94 A HN 0.330 nan 8.150 nan 0.000 0.498 95 I N 1.633 122.371 120.570 0.280 0.000 2.436 95 I HA 0.125 4.296 4.170 0.000 0.000 0.289 95 I C 1.290 177.497 176.117 0.151 0.000 1.083 95 I CA 0.536 61.913 61.300 0.128 0.000 1.372 95 I CB 0.965 38.972 38.000 0.013 0.000 1.408 95 I HN 0.850 nan 8.210 nan 0.000 0.516 96 T N 1.741 116.369 114.554 0.122 0.000 3.040 96 T HA 0.192 4.543 4.350 0.000 0.000 0.266 96 T C 0.283 175.037 174.700 0.090 0.000 1.005 96 T CA -0.431 61.733 62.100 0.106 0.000 0.906 96 T CB 0.055 68.980 68.868 0.095 0.000 1.082 96 T HN 0.585 nan 8.240 nan 0.000 0.531 97 K N 0.726 121.180 120.400 0.090 0.000 2.375 97 K HA 0.649 4.969 4.320 0.000 0.000 0.249 97 K C -1.762 174.901 176.600 0.105 0.000 0.942 97 K CA -0.912 55.423 56.287 0.080 0.000 0.806 97 K CB 1.440 33.975 32.500 0.059 0.000 1.227 97 K HN -0.250 nan 8.250 nan 0.000 0.430 98 D N 0.554 121.014 120.400 0.099 0.000 2.414 98 D HA 0.466 5.106 4.640 0.000 0.000 0.242 98 D C 0.528 176.904 176.300 0.127 0.000 1.129 98 D CA 1.162 55.238 54.000 0.126 0.000 0.885 98 D CB 1.286 42.139 40.800 0.088 0.000 1.198 98 D HN 0.856 nan 8.370 nan 0.000 0.437 99 G N -0.306 108.601 108.800 0.179 0.000 2.332 99 G HA2 0.063 4.023 3.960 0.000 0.000 0.265 99 G HA3 0.063 4.023 3.960 0.000 0.000 0.265 99 G C -1.367 173.620 174.900 0.145 0.000 1.329 99 G CA -0.749 44.456 45.100 0.176 0.000 0.949 99 G HN 0.385 nan 8.290 nan 0.000 0.476 100 V N 1.761 121.681 119.914 0.010 0.000 2.427 100 V HA 0.352 4.473 4.120 0.000 0.000 0.268 100 V C 1.217 177.198 176.094 -0.188 0.000 1.046 100 V CA 0.348 62.549 62.300 -0.165 0.000 0.970 100 V CB 0.764 32.445 31.823 -0.237 0.000 1.001 100 V HN 0.704 nan 8.190 nan 0.000 0.476 101 F N 4.735 124.428 119.950 -0.428 0.000 2.219 101 F HA 0.486 5.013 4.527 0.000 0.000 0.294 101 F C 0.973 176.563 175.800 -0.350 0.000 1.086 101 F CA 0.730 58.377 58.000 -0.588 0.000 1.330 101 F CB 0.266 38.587 39.000 -1.133 0.000 1.047 101 F HN 0.515 nan 8.300 nan 0.000 0.495 102 A N 0.107 122.766 122.820 -0.267 0.000 2.594 102 A HA 0.619 4.939 4.320 0.000 0.000 0.295 102 A C -1.181 176.372 177.584 -0.051 0.000 1.071 102 A CA -0.900 51.019 52.037 -0.197 0.000 0.685 102 A CB 1.088 20.220 19.000 0.220 0.000 1.285 102 A HN 0.147 nan 8.150 nan 0.000 0.405 103 K N 1.774 122.148 120.400 -0.044 0.000 2.521 103 K HA 0.489 4.809 4.320 0.000 0.000 0.248 103 K C -1.228 175.403 176.600 0.051 0.000 0.978 103 K CA -0.088 56.189 56.287 -0.016 0.000 0.947 103 K CB 1.464 33.921 32.500 -0.071 0.000 1.165 103 K HN 0.599 nan 8.250 nan 0.000 0.445 104 I N 3.528 124.164 120.570 0.111 0.000 2.379 104 I HA 0.132 4.302 4.170 0.000 0.000 0.290 104 I C 0.302 176.443 176.117 0.040 0.000 1.063 104 I CA -0.198 61.164 61.300 0.103 0.000 1.351 104 I CB 0.393 38.502 38.000 0.181 0.000 1.410 104 I HN 0.295 nan 8.210 nan 0.000 0.505 105 R N 5.694 126.196 120.500 0.004 0.000 2.229 105 R HA 0.750 5.090 4.340 0.000 0.000 0.328 105 R C -0.645 175.642 176.300 -0.022 0.000 1.009 105 R CA -0.489 55.606 56.100 -0.008 0.000 0.864 105 R CB 1.568 31.857 30.300 -0.017 0.000 1.085 105 R HN 0.733 nan 8.270 nan 0.000 0.453 106 A N 2.223 125.037 122.820 -0.010 0.000 2.422 106 A HA 0.452 4.773 4.320 0.000 0.000 0.302 106 A C -0.597 176.989 177.584 0.004 0.000 1.041 106 A CA -0.705 51.324 52.037 -0.013 0.000 0.708 106 A CB 1.791 20.784 19.000 -0.013 0.000 1.257 106 A HN 0.543 nan 8.150 nan 0.000 0.414 107 T N 1.971 116.530 114.554 0.007 0.000 2.780 107 T HA 0.408 4.758 4.350 0.000 0.000 0.294 107 T C 0.207 174.920 174.700 0.022 0.000 0.949 107 T CA -0.186 61.922 62.100 0.013 0.000 1.074 107 T CB 0.832 69.707 68.868 0.011 0.000 0.910 107 T HN 0.476 nan 8.240 nan 0.000 0.501 108 V N 5.264 125.190 119.914 0.019 0.000 2.446 108 V HA 0.106 4.226 4.120 0.000 0.000 0.276 108 V C 1.171 177.276 176.094 0.018 0.000 1.030 108 V CA 0.179 62.491 62.300 0.020 0.000 1.033 108 V CB 0.453 32.283 31.823 0.013 0.000 0.993 108 V HN 0.855 nan 8.190 nan 0.000 0.477 109 K N 2.591 123.004 120.400 0.023 0.000 2.308 109 K HA 0.155 4.476 4.320 0.000 0.000 0.197 109 K C 0.680 177.287 176.600 0.011 0.000 1.049 109 K CA 0.570 56.869 56.287 0.020 0.000 0.991 109 K CB 0.538 33.055 32.500 0.029 0.000 0.836 109 K HN 0.778 nan 8.250 nan 0.000 0.500 110 S N -0.951 114.753 115.700 0.006 0.000 2.607 110 S HA 0.166 4.636 4.470 0.000 0.000 0.273 110 S C 0.541 175.135 174.600 -0.010 0.000 1.148 110 S CA -0.628 57.570 58.200 -0.002 0.000 0.833 110 S CB 1.608 64.805 63.200 -0.005 0.000 1.130 110 S HN 0.046 nan 8.310 nan 0.000 0.470 111 S N 0.361 116.054 115.700 -0.012 0.000 2.562 111 S HA 0.353 4.823 4.470 0.000 0.000 0.221 111 S C 0.970 175.550 174.600 -0.033 0.000 0.975 111 S CA 0.081 58.272 58.200 -0.017 0.000 0.918 111 S CB -0.777 62.418 63.200 -0.009 0.000 0.772 111 S HN 1.327 nan 8.310 nan 0.000 0.531 112 A N 2.783 125.577 122.820 -0.043 0.000 2.425 112 A HA 0.528 4.848 4.320 0.000 0.000 0.242 112 A C -2.407 175.096 177.584 -0.136 0.000 1.077 112 A CA -1.421 50.573 52.037 -0.071 0.000 0.781 112 A CB -0.579 18.387 19.000 -0.057 0.000 1.020 112 A HN 0.275 nan 8.150 nan 0.000 0.494 113 P HA 0.149 nan 4.420 nan 0.000 0.262 113 P C 0.238 177.233 177.300 -0.508 0.000 1.182 113 P CA 0.733 63.538 63.100 -0.491 0.000 0.761 113 P CB 0.529 31.696 31.700 -0.889 0.000 0.795 114 G N 3.190 111.779 108.800 -0.352 0.000 3.628 114 G HA2 0.268 4.228 3.960 0.000 0.000 0.328 114 G HA3 0.268 4.228 3.960 0.000 0.000 0.328 114 G C -0.783 174.091 174.900 -0.043 0.000 1.200 114 G CA -0.295 44.721 45.100 -0.141 0.000 1.364 114 G HN 0.427 nan 8.290 nan 0.000 0.503 115 Y N 1.102 121.455 120.300 0.088 0.000 2.377 115 Y HA 0.319 4.869 4.550 -0.000 0.000 0.330 115 Y C 0.838 176.805 175.900 0.111 0.000 1.108 115 Y CA -0.566 57.581 58.100 0.079 0.000 1.308 115 Y CB 1.322 39.817 38.460 0.058 0.000 1.216 115 Y HN 0.205 nan 8.280 nan 0.000 0.518 116 I N 3.907 124.633 120.570 0.259 0.000 2.339 116 I HA 0.281 4.451 4.170 0.000 0.000 0.290 116 I C -0.425 175.718 176.117 0.044 0.000 0.994 116 I CA -0.444 60.970 61.300 0.190 0.000 1.191 116 I CB 1.460 39.567 38.000 0.178 0.000 1.343 116 I HN 0.598 nan 8.210 nan 0.000 0.458 117 T N 2.620 117.212 114.554 0.063 0.000 2.861 117 T HA 0.447 4.797 4.350 0.000 0.000 0.287 117 T C -0.507 174.213 174.700 0.033 0.000 1.003 117 T CA -0.682 61.423 62.100 0.009 0.000 0.977 117 T CB 1.607 70.512 68.868 0.063 0.000 0.996 117 T HN 0.260 nan 8.240 nan 0.000 0.448 118 F N 2.584 122.444 119.950 -0.149 0.000 2.608 118 F HA 0.313 4.841 4.527 0.001 0.000 0.380 118 F C 0.696 176.502 175.800 0.009 0.000 1.083 118 F CA -0.122 57.833 58.000 -0.075 0.000 1.266 118 F CB 0.702 39.520 39.000 -0.303 0.000 1.076 118 F HN 0.841 nan 8.300 nan 0.000 0.574 119 D N 1.969 121.911 120.400 -0.762 0.000 3.084 119 D HA 0.101 4.741 4.640 0.000 0.000 0.294 119 D C -0.545 175.142 176.300 -1.022 0.000 1.165 119 D CA 0.467 54.068 54.000 -0.665 0.000 1.008 119 D CB 0.303 40.998 40.800 -0.175 0.000 1.266 119 D HN 0.552 nan 8.370 nan 0.000 0.449 120 E N 0.194 119.916 120.200 -0.796 0.000 2.366 120 E HA 0.421 4.771 4.350 0.000 0.000 0.278 120 E C -1.903 174.773 176.600 0.127 0.000 0.923 120 E CA -0.774 55.432 56.400 -0.324 0.000 0.761 120 E CB 2.215 31.856 29.700 -0.099 0.000 1.231 120 E HN -0.014 nan 8.360 nan 0.000 0.443 121 V N 3.162 123.299 119.914 0.372 0.000 2.656 121 V HA 0.764 4.884 4.120 0.000 0.000 0.307 121 V C 0.279 176.580 176.094 0.345 0.000 1.051 121 V CA 0.369 62.973 62.300 0.506 0.000 0.893 121 V CB 1.642 33.871 31.823 0.677 0.000 0.999 121 V HN 0.796 nan 8.190 nan 0.000 0.426 122 G N 4.329 113.322 108.800 0.321 0.000 3.226 122 G HA2 0.503 4.463 3.960 0.000 0.000 0.190 122 G HA3 0.503 4.463 3.960 0.000 0.000 0.190 122 G C 0.504 175.545 174.900 0.235 0.000 1.988 122 G CA 0.083 45.315 45.100 0.219 0.000 0.859 122 G HN 1.226 nan 8.290 nan 0.000 0.631 123 G N -1.301 107.617 108.800 0.197 0.000 2.425 123 G HA2 0.504 4.465 3.960 0.000 0.000 0.302 123 G HA3 0.504 4.465 3.960 0.000 0.000 0.302 123 G C -1.656 173.398 174.900 0.258 0.000 1.159 123 G CA -0.535 44.681 45.100 0.193 0.000 0.865 123 G HN 0.312 nan 8.290 nan 0.000 0.515 124 F N 1.435 121.454 119.950 0.116 0.000 3.282 124 F HA 0.515 5.041 4.527 -0.000 0.000 0.398 124 F C 0.121 175.958 175.800 0.062 0.000 1.205 124 F CA -0.624 57.435 58.000 0.098 0.000 1.273 124 F CB 0.888 39.917 39.000 0.048 0.000 2.153 124 F HN 0.735 nan 8.300 nan 0.000 0.680 125 A N 2.437 125.392 122.820 0.226 0.000 2.355 125 A HA 0.662 4.983 4.320 0.000 0.000 0.324 125 A C -0.846 176.836 177.584 0.165 0.000 1.117 125 A CA -0.667 51.474 52.037 0.173 0.000 0.785 125 A CB 0.925 19.995 19.000 0.117 0.000 1.254 125 A HN 0.589 nan 8.150 nan 0.000 0.453 126 D N 0.387 120.868 120.400 0.134 0.000 2.447 126 D HA 0.066 4.706 4.640 0.000 0.000 0.265 126 D C 0.525 176.885 176.300 0.100 0.000 1.250 126 D CA -0.527 53.545 54.000 0.121 0.000 1.046 126 D CB 0.330 41.185 40.800 0.092 0.000 1.095 126 D HN 0.271 nan 8.370 nan 0.000 0.555 127 N N -0.681 118.074 118.700 0.092 0.000 2.443 127 N HA -0.101 4.639 4.740 0.000 0.000 0.184 127 N C 0.034 175.575 175.510 0.051 0.000 1.037 127 N CA 0.633 53.726 53.050 0.072 0.000 0.896 127 N CB -0.144 38.384 38.487 0.068 0.000 0.959 127 N HN 0.389 nan 8.380 nan 0.000 0.442 128 D N 0.185 120.615 120.400 0.049 0.000 2.340 128 D HA 0.172 4.813 4.640 0.000 0.000 0.217 128 D C 0.849 177.172 176.300 0.039 0.000 1.081 128 D CA -0.087 53.935 54.000 0.037 0.000 0.842 128 D CB 0.228 41.048 40.800 0.033 0.000 0.934 128 D HN 0.120 nan 8.370 nan 0.000 0.511 129 L N -1.149 120.103 121.223 0.048 0.000 4.560 129 L HA -0.194 4.146 4.340 0.000 0.000 0.415 129 L C -0.321 176.581 176.870 0.053 0.000 1.123 129 L CA -0.034 54.836 54.840 0.050 0.000 0.991 129 L CB -2.057 40.025 42.059 0.037 0.000 2.127 129 L HN -0.099 nan 8.230 nan 0.000 0.765 130 V N 1.447 121.393 119.914 0.055 0.000 2.427 130 V HA 0.160 4.280 4.120 0.000 0.000 0.268 130 V C 1.113 177.247 176.094 0.067 0.000 1.046 130 V CA -0.360 61.970 62.300 0.051 0.000 0.970 130 V CB 1.187 33.033 31.823 0.038 0.000 1.001 130 V HN 0.076 nan 8.190 nan 0.000 0.476 131 E N 4.459 124.699 120.200 0.067 0.000 2.415 131 E HA 0.103 4.453 4.350 0.000 0.000 0.263 131 E C -0.191 176.444 176.600 0.059 0.000 0.995 131 E CA -0.096 56.356 56.400 0.087 0.000 0.915 131 E CB 0.697 30.446 29.700 0.081 0.000 0.951 131 E HN 0.530 nan 8.360 nan 0.000 0.449 132 Q N 1.603 121.442 119.800 0.066 0.000 2.227 132 Q HA 0.214 4.555 4.340 0.000 0.000 0.245 132 Q C 0.049 175.990 176.000 -0.099 0.000 0.926 132 Q CA -0.469 55.321 55.803 -0.022 0.000 0.895 132 Q CB 1.434 30.148 28.738 -0.040 0.000 1.230 132 Q HN 0.322 nan 8.270 nan 0.000 0.450 133 K N 0.878 121.195 120.400 -0.138 0.000 2.368 133 K HA 0.283 4.604 4.320 0.000 0.000 0.282 133 K C -0.899 175.495 176.600 -0.343 0.000 1.035 133 K CA -0.149 56.029 56.287 -0.182 0.000 0.973 133 K CB 0.581 32.993 32.500 -0.147 0.000 0.957 133 K HN 0.367 nan 8.250 nan 0.000 0.474 134 V N 3.498 123.172 119.914 -0.400 0.000 2.841 134 V HA 0.563 4.683 4.120 0.000 0.000 0.310 134 V C -1.257 174.496 176.094 -0.569 0.000 1.090 134 V CA -0.284 61.606 62.300 -0.683 0.000 0.930 134 V CB 2.182 33.375 31.823 -1.049 0.000 1.014 134 V HN 1.018 nan 8.190 nan 0.000 0.425 135 S N 5.319 120.593 115.700 -0.710 0.000 2.632 135 S HA 0.866 5.336 4.470 0.000 0.000 0.289 135 S C -1.242 172.866 174.600 -0.821 0.000 1.115 135 S CA -0.630 57.241 58.200 -0.548 0.000 0.889 135 S CB 1.922 64.926 63.200 -0.326 0.000 1.116 135 S HN 0.570 nan 8.310 nan 0.000 0.486 136 F N 0.160 119.832 119.950 -0.463 0.000 2.551 136 F HA 0.638 5.166 4.527 0.001 0.000 0.316 136 F C -0.312 175.346 175.800 -0.237 0.000 1.089 136 F CA -0.941 56.820 58.000 -0.397 0.000 0.915 136 F CB 1.728 40.395 39.000 -0.556 0.000 1.186 136 F HN 0.468 nan 8.300 nan 0.000 0.456 137 I N 2.933 123.494 120.570 -0.015 0.000 2.389 137 I HA 0.272 4.443 4.170 0.000 0.000 0.288 137 I C -0.788 175.322 176.117 -0.012 0.000 0.999 137 I CA -0.749 60.538 61.300 -0.022 0.000 1.129 137 I CB 1.213 39.185 38.000 -0.045 0.000 1.288 137 I HN 0.452 nan 8.210 nan 0.000 0.444 138 D N 4.206 124.592 120.400 -0.024 0.000 2.344 138 D HA 0.586 5.226 4.640 0.000 0.000 0.244 138 D C 0.415 176.701 176.300 -0.023 0.000 1.134 138 D CA 0.161 54.129 54.000 -0.052 0.000 0.930 138 D CB 1.643 42.411 40.800 -0.054 0.000 1.175 138 D HN 0.733 nan 8.370 nan 0.000 0.437 139 G N -1.832 106.972 108.800 0.007 0.000 2.793 139 G HA2 0.693 4.653 3.960 0.000 0.000 0.248 139 G HA3 0.693 4.653 3.960 0.000 0.000 0.248 139 G C -0.259 174.744 174.900 0.171 0.000 1.198 139 G CA 0.147 45.297 45.100 0.083 0.000 0.865 139 G HN 0.819 nan 8.290 nan 0.000 0.534 140 G N -2.260 106.646 108.800 0.176 0.000 2.288 140 G HA2 0.474 4.435 3.960 0.000 0.000 0.227 140 G HA3 0.474 4.435 3.960 0.000 0.000 0.227 140 G C -1.699 173.284 174.900 0.137 0.000 1.339 140 G CA 0.287 45.496 45.100 0.182 0.000 1.057 140 G HN 1.497 nan 8.290 nan 0.000 0.470 141 V N 1.437 121.406 119.914 0.092 0.000 2.495 141 V HA 0.579 4.699 4.120 0.000 0.000 0.298 141 V C 0.006 176.104 176.094 0.006 0.000 1.031 141 V CA -0.460 61.870 62.300 0.050 0.000 0.871 141 V CB 1.402 33.247 31.823 0.036 0.000 0.988 141 V HN 0.967 nan 8.190 nan 0.000 0.432 142 N N 1.932 120.645 118.700 0.022 0.000 2.688 142 N HA -0.151 4.589 4.740 0.000 0.000 0.258 142 N C 1.103 176.613 175.510 0.001 0.000 1.016 142 N CA 0.968 54.022 53.050 0.006 0.000 0.747 142 N CB -0.618 37.858 38.487 -0.019 0.000 0.895 142 N HN 0.980 nan 8.380 nan 0.000 0.543 143 V N -2.244 117.723 119.914 0.090 0.000 2.594 143 V HA 0.055 4.175 4.120 0.000 0.000 0.253 143 V C 1.596 177.807 176.094 0.196 0.000 1.069 143 V CA 1.680 64.125 62.300 0.241 0.000 1.082 143 V CB -1.026 30.985 31.823 0.313 0.000 0.680 143 V HN 0.990 nan 8.190 nan 0.000 0.469 144 G N 0.265 109.126 108.800 0.101 0.000 2.660 144 G HA2 -0.155 3.805 3.960 0.000 0.000 0.215 144 G HA3 -0.155 3.805 3.960 0.000 0.000 0.215 144 G C -0.700 174.246 174.900 0.077 0.000 1.345 144 G CA -0.014 45.132 45.100 0.077 0.000 0.877 144 G HN 0.763 nan 8.290 nan 0.000 0.549 145 N N -0.268 118.468 118.700 0.061 0.000 2.357 145 N HA 0.635 5.375 4.740 0.000 0.000 0.284 145 N C 0.279 175.814 175.510 0.043 0.000 1.236 145 N CA 0.005 53.083 53.050 0.047 0.000 0.774 145 N CB 1.996 40.504 38.487 0.034 0.000 1.534 145 N HN 1.453 nan 8.380 nan 0.000 0.478 146 A N 0.796 123.636 122.820 0.033 0.000 2.567 146 A HA 0.152 4.472 4.320 0.000 0.000 0.240 146 A C 0.335 177.932 177.584 0.023 0.000 1.053 146 A CA 0.436 52.489 52.037 0.027 0.000 0.755 146 A CB -0.540 18.471 19.000 0.019 0.000 0.978 146 A HN 0.505 nan 8.150 nan 0.000 0.507 147 T N 5.319 119.887 114.554 0.023 0.000 2.888 147 T HA 0.349 4.699 4.350 0.000 0.000 0.301 147 T C -2.143 172.563 174.700 0.011 0.000 1.001 147 T CA -0.209 61.902 62.100 0.018 0.000 1.147 147 T CB 0.022 68.901 68.868 0.019 0.000 0.931 147 T HN 0.542 nan 8.240 nan 0.000 0.541 148 P HA 0.186 nan 4.420 nan 0.000 0.263 148 P C 0.391 177.690 177.300 -0.001 0.000 1.195 148 P CA -0.007 63.093 63.100 -0.000 0.000 0.762 148 P CB 0.537 32.235 31.700 -0.005 0.000 0.799 149 T N 1.328 115.880 114.554 -0.003 0.000 3.075 149 T HA 0.092 4.442 4.350 0.000 0.000 0.251 149 T C 0.428 175.124 174.700 -0.006 0.000 0.979 149 T CA 0.253 62.352 62.100 -0.002 0.000 1.033 149 T CB 0.179 69.048 68.868 0.001 0.000 1.104 149 T HN 0.442 nan 8.240 nan 0.000 0.473 150 K N 0.728 121.122 120.400 -0.009 0.000 2.395 150 K HA 0.718 5.039 4.320 0.000 0.000 0.245 150 K C -1.322 175.263 176.600 -0.025 0.000 1.017 150 K CA -1.115 55.164 56.287 -0.013 0.000 0.852 150 K CB 1.434 33.930 32.500 -0.008 0.000 1.311 150 K HN -0.050 nan 8.250 nan 0.000 0.452 151 L N 2.528 123.733 121.223 -0.030 0.000 2.407 151 L HA 0.189 4.529 4.340 0.000 0.000 0.282 151 L C -0.909 175.925 176.870 -0.059 0.000 1.110 151 L CA 1.090 55.898 54.840 -0.053 0.000 0.863 151 L CB -0.688 41.343 42.059 -0.047 0.000 1.207 151 L HN 0.826 nan 8.230 nan 0.000 0.454 152 E N 2.882 123.028 120.200 -0.090 0.000 2.390 152 E HA 0.367 4.718 4.350 0.000 0.000 0.280 152 E C -1.188 175.337 176.600 -0.125 0.000 0.992 152 E CA -0.979 55.382 56.400 -0.066 0.000 0.790 152 E CB 0.904 30.599 29.700 -0.007 0.000 1.248 152 E HN 0.458 nan 8.360 nan 0.000 0.447 153 H N 0.000 119.072 119.070 0.003 0.000 2.539 153 H HA 0.000 4.556 4.556 0.000 0.000 0.296 153 H CA 0.000 56.050 56.048 0.003 0.000 1.023 153 H CB 0.000 29.764 29.762 0.002 0.000 1.292 153 H HN 0.000 nan 8.280 nan 0.000 0.496