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 2nvg_1_A DATA FIRST_RESID 47 DATA SEQUENCE LASIFVDVSS VEPGVQLTVK FLGKPIFIRR RTEADIELGR SVQLGQLVDT DATA SEQUENCE NARNANIDAG AEATDQNRTL DEAGEWLVMW GVCTHLGcVP IGGVSGDFGG DATA SEQUENCE WFCPcHGAHY DSAGRIRKGP APENLPIPLA KFIDETTIQL G 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 47 L HA 0.000 nan 4.340 nan 0.000 0.249 47 L C 0.000 176.928 176.870 0.097 0.000 1.165 47 L CA 0.000 54.888 54.840 0.080 0.000 0.813 47 L CB 0.000 42.102 42.059 0.072 0.000 0.961 48 A N -0.632 122.245 122.820 0.095 0.000 2.015 48 A HA 0.263 4.582 4.320 -0.003 0.000 0.219 48 A C 1.603 179.312 177.584 0.209 0.000 1.163 48 A CA 1.345 53.463 52.037 0.134 0.000 0.646 48 A CB -0.213 18.850 19.000 0.105 0.000 0.806 48 A HN 1.144 nan 8.150 nan 0.000 0.448 49 S N -0.161 115.596 115.700 0.096 0.000 2.558 49 S HA 0.359 4.828 4.470 -0.003 0.000 0.291 49 S C 0.228 174.640 174.600 -0.314 0.000 1.306 49 S CA 0.627 58.735 58.200 -0.153 0.000 1.056 49 S CB 0.018 63.053 63.200 -0.275 0.000 0.836 49 S HN 0.533 nan 8.310 nan 0.000 0.504 50 I N -1.228 118.939 120.570 -0.672 0.000 3.067 50 I HA 0.807 4.976 4.170 -0.003 0.000 0.312 50 I C -1.472 174.023 176.117 -1.037 0.000 1.073 50 I CA -1.259 59.690 61.300 -0.584 0.000 1.016 50 I CB 1.745 39.573 38.000 -0.286 0.000 1.227 50 I HN 0.378 nan 8.210 nan 0.000 0.456 51 F N 2.574 122.420 119.950 -0.174 0.000 2.553 51 F HA 0.545 5.070 4.527 -0.004 0.000 0.335 51 F C -0.569 175.132 175.800 -0.164 0.000 1.148 51 F CA -0.803 57.093 58.000 -0.173 0.000 0.963 51 F CB 2.010 40.938 39.000 -0.120 0.000 1.217 51 F HN 0.100 nan 8.300 nan 0.000 0.441 52 V N 2.095 121.939 119.914 -0.116 0.000 2.370 52 V HA 0.224 4.343 4.120 -0.003 0.000 0.283 52 V C -0.380 175.648 176.094 -0.111 0.000 1.023 52 V CA -0.725 61.500 62.300 -0.125 0.000 0.857 52 V CB 1.516 33.219 31.823 -0.200 0.000 0.985 52 V HN 0.569 nan 8.190 nan 0.000 0.443 53 D N 4.159 124.528 120.400 -0.051 0.000 2.338 53 D HA 0.135 4.773 4.640 -0.003 0.000 0.255 53 D C 0.684 176.968 176.300 -0.028 0.000 1.237 53 D CA -0.063 53.917 54.000 -0.034 0.000 0.883 53 D CB 1.636 42.435 40.800 -0.002 0.000 1.087 53 D HN 0.439 nan 8.370 nan 0.000 0.485 54 V N 1.654 121.540 119.914 -0.047 0.000 3.271 54 V HA 0.104 4.222 4.120 -0.003 0.000 0.327 54 V C 1.625 177.800 176.094 0.136 0.000 1.389 54 V CA 0.470 62.782 62.300 0.021 0.000 1.156 54 V CB -0.452 31.276 31.823 -0.159 0.000 1.103 54 V HN 0.472 nan 8.190 nan 0.000 0.453 55 S N 0.524 116.280 115.700 0.092 0.000 2.419 55 S HA -0.122 4.347 4.470 -0.003 0.000 0.233 55 S C 1.653 176.328 174.600 0.126 0.000 1.016 55 S CA 1.675 59.942 58.200 0.112 0.000 0.974 55 S CB -0.498 62.743 63.200 0.068 0.000 0.786 55 S HN 0.602 nan 8.310 nan 0.000 0.492 56 S N 0.545 116.314 115.700 0.115 0.000 2.540 56 S HA 0.335 4.803 4.470 -0.003 0.000 0.218 56 S C 0.101 174.770 174.600 0.115 0.000 0.977 56 S CA -0.383 57.875 58.200 0.097 0.000 0.918 56 S CB 0.412 63.651 63.200 0.066 0.000 0.806 56 S HN 0.357 nan 8.310 nan 0.000 0.496 57 V N 3.667 123.691 119.914 0.183 0.000 2.427 57 V HA 0.199 4.317 4.120 -0.003 0.000 0.268 57 V C 0.419 176.588 176.094 0.125 0.000 1.046 57 V CA -0.202 62.208 62.300 0.184 0.000 0.970 57 V CB 0.465 32.479 31.823 0.319 0.000 1.001 57 V HN 0.290 nan 8.190 nan 0.000 0.476 58 E N 5.975 126.204 120.200 0.048 0.000 2.280 58 E HA 0.372 4.720 4.350 -0.003 0.000 0.264 58 E C -2.458 174.107 176.600 -0.059 0.000 1.064 58 E CA -2.140 54.261 56.400 0.002 0.000 0.900 58 E CB 0.921 30.622 29.700 0.003 0.000 1.123 58 E HN 0.369 nan 8.360 nan 0.000 0.418 59 P HA 0.009 nan 4.420 nan 0.000 0.265 59 P C 0.489 177.736 177.300 -0.088 0.000 1.193 59 P CA 0.944 63.972 63.100 -0.119 0.000 0.765 59 P CB 0.292 31.933 31.700 -0.100 0.000 0.823 60 G N 0.972 109.713 108.800 -0.099 0.000 2.143 60 G HA2 -0.182 3.776 3.960 -0.003 0.000 0.249 60 G HA3 -0.182 3.776 3.960 -0.003 0.000 0.249 60 G C -0.068 174.791 174.900 -0.068 0.000 0.981 60 G CA -0.175 44.876 45.100 -0.082 0.000 0.665 60 G HN 0.524 nan 8.290 nan 0.000 0.528 61 V N 0.662 120.544 119.914 -0.053 0.000 2.513 61 V HA 0.630 4.748 4.120 -0.003 0.000 0.299 61 V C 0.336 176.433 176.094 0.006 0.000 1.035 61 V CA -0.560 61.726 62.300 -0.023 0.000 0.889 61 V CB 1.889 33.712 31.823 -0.001 0.000 0.988 61 V HN 0.446 nan 8.190 nan 0.000 0.440 62 Q N 3.268 123.073 119.800 0.010 0.000 2.307 62 Q HA 0.589 4.928 4.340 -0.003 0.000 0.262 62 Q C -1.502 174.526 176.000 0.046 0.000 0.961 62 Q CA -0.764 55.067 55.803 0.047 0.000 0.882 62 Q CB 1.877 30.623 28.738 0.013 0.000 1.264 62 Q HN 0.657 nan 8.270 nan 0.000 0.446 63 L N 3.507 124.785 121.223 0.092 0.000 2.295 63 L HA 0.506 4.845 4.340 -0.003 0.000 0.285 63 L C -1.018 175.910 176.870 0.097 0.000 1.035 63 L CA 0.314 55.204 54.840 0.083 0.000 0.806 63 L CB 1.954 44.071 42.059 0.097 0.000 1.214 63 L HN 0.616 nan 8.230 nan 0.000 0.426 64 T N 5.226 119.835 114.554 0.092 0.000 2.770 64 T HA 0.631 4.980 4.350 -0.003 0.000 0.283 64 T C -0.671 174.097 174.700 0.114 0.000 0.988 64 T CA -0.417 61.777 62.100 0.158 0.000 0.957 64 T CB 1.151 70.125 68.868 0.177 0.000 0.930 64 T HN 0.573 nan 8.240 nan 0.000 0.443 65 V N 1.143 121.114 119.914 0.095 0.000 2.735 65 V HA 0.704 4.822 4.120 -0.003 0.000 0.310 65 V C -0.409 175.733 176.094 0.080 0.000 1.061 65 V CA -1.290 61.042 62.300 0.053 0.000 0.913 65 V CB 1.902 33.715 31.823 -0.017 0.000 1.005 65 V HN 0.760 nan 8.190 nan 0.000 0.428 66 K N 3.083 123.543 120.400 0.100 0.000 2.234 66 K HA 0.596 4.914 4.320 -0.003 0.000 0.282 66 K C -1.744 174.989 176.600 0.222 0.000 1.039 66 K CA -0.468 55.904 56.287 0.143 0.000 0.928 66 K CB 0.977 33.545 32.500 0.112 0.000 1.039 66 K HN 0.752 nan 8.250 nan 0.000 0.470 67 F N 5.851 125.837 119.950 0.060 0.000 2.588 67 F HA 0.274 4.801 4.527 -0.001 0.000 0.318 67 F C -0.375 175.553 175.800 0.213 0.000 1.155 67 F CA -1.007 57.032 58.000 0.064 0.000 0.967 67 F CB 0.708 39.663 39.000 -0.075 0.000 1.236 67 F HN 0.594 nan 8.300 nan 0.000 0.455 68 L N 6.221 127.244 121.223 -0.332 0.000 3.737 68 L HA -0.264 4.074 4.340 -0.003 0.000 0.418 68 L C 1.096 177.899 176.870 -0.112 0.000 1.216 68 L CA 0.991 55.643 54.840 -0.312 0.000 0.915 68 L CB -1.958 39.819 42.059 -0.471 0.000 1.834 68 L HN 1.321 nan 8.230 nan 0.000 0.943 69 G N -1.160 107.628 108.800 -0.020 0.000 2.179 69 G HA2 -0.279 3.679 3.960 -0.003 0.000 0.260 69 G HA3 -0.279 3.679 3.960 -0.003 0.000 0.260 69 G C 0.228 175.151 174.900 0.038 0.000 0.977 69 G CA 0.849 45.949 45.100 0.000 0.000 0.641 69 G HN 0.490 nan 8.290 nan 0.000 0.533 70 K N 0.485 120.957 120.400 0.121 0.000 2.443 70 K HA 0.547 4.866 4.320 -0.003 0.000 0.251 70 K C -2.892 173.858 176.600 0.250 0.000 0.972 70 K CA -2.154 54.228 56.287 0.157 0.000 0.833 70 K CB 3.120 35.681 32.500 0.101 0.000 1.317 70 K HN -0.029 nan 8.250 nan 0.000 0.441 71 P HA 0.174 nan 4.420 nan 0.000 0.276 71 P C -0.658 176.664 177.300 0.036 0.000 1.230 71 P CA -0.130 63.053 63.100 0.139 0.000 0.776 71 P CB 0.621 32.423 31.700 0.170 0.000 0.888 72 I N 4.074 124.630 120.570 -0.022 0.000 2.354 72 I HA 0.283 4.451 4.170 -0.003 0.000 0.292 72 I C 0.152 176.316 176.117 0.078 0.000 0.989 72 I CA -0.702 60.473 61.300 -0.209 0.000 1.188 72 I CB 0.594 38.388 38.000 -0.343 0.000 1.342 72 I HN 0.168 nan 8.210 nan 0.000 0.457 73 F N 6.569 126.444 119.950 -0.125 0.000 2.411 73 F HA 0.429 4.954 4.527 -0.003 0.000 0.350 73 F C 0.576 176.351 175.800 -0.041 0.000 1.114 73 F CA -1.213 56.757 58.000 -0.050 0.000 1.135 73 F CB 0.678 39.629 39.000 -0.080 0.000 1.120 73 F HN 0.172 nan 8.300 nan 0.000 0.495 74 I N 4.449 125.146 120.570 0.212 0.000 2.405 74 I HA 0.327 4.495 4.170 -0.003 0.000 0.280 74 I C -0.046 176.220 176.117 0.249 0.000 1.027 74 I CA -0.486 60.932 61.300 0.196 0.000 1.161 74 I CB 1.139 39.223 38.000 0.140 0.000 1.300 74 I HN 0.467 nan 8.210 nan 0.000 0.463 75 R N 6.031 126.688 120.500 0.262 0.000 2.294 75 R HA 0.438 4.776 4.340 -0.003 0.000 0.319 75 R C -0.236 176.105 176.300 0.068 0.000 0.984 75 R CA -0.753 55.467 56.100 0.199 0.000 0.861 75 R CB 1.187 31.671 30.300 0.307 0.000 1.104 75 R HN 0.520 nan 8.270 nan 0.000 0.451 76 R N 4.542 124.972 120.500 -0.117 0.000 2.220 76 R HA 0.158 4.496 4.340 -0.003 0.000 0.340 76 R C -0.404 175.733 176.300 -0.272 0.000 1.076 76 R CA -0.305 55.500 56.100 -0.492 0.000 0.920 76 R CB 0.442 30.338 30.300 -0.673 0.000 1.062 76 R HN 0.572 nan 8.270 nan 0.000 0.469 77 R N 1.773 122.136 120.500 -0.228 0.000 2.594 77 R HA 0.066 4.404 4.340 -0.003 0.000 0.272 77 R C 0.488 176.713 176.300 -0.126 0.000 1.074 77 R CA 0.015 56.050 56.100 -0.109 0.000 1.105 77 R CB 0.836 31.114 30.300 -0.037 0.000 1.008 77 R HN 0.643 nan 8.270 nan 0.000 0.472 78 T N -1.219 113.284 114.554 -0.085 0.000 2.788 78 T HA 0.059 4.407 4.350 -0.003 0.000 0.287 78 T C 1.146 175.813 174.700 -0.056 0.000 1.007 78 T CA -0.858 61.197 62.100 -0.075 0.000 1.005 78 T CB 0.916 69.746 68.868 -0.063 0.000 1.012 78 T HN 0.444 nan 8.240 nan 0.000 0.530 79 E N 0.681 120.853 120.200 -0.048 0.000 2.153 79 E HA -0.099 4.249 4.350 -0.003 0.000 0.194 79 E C 2.371 178.959 176.600 -0.020 0.000 0.988 79 E CA 1.442 57.822 56.400 -0.032 0.000 0.811 79 E CB -0.947 28.736 29.700 -0.028 0.000 0.746 79 E HN 0.818 nan 8.360 nan 0.000 0.466 80 A N 1.884 124.691 122.820 -0.022 0.000 1.873 80 A HA -0.184 4.134 4.320 -0.003 0.000 0.215 80 A C 1.843 179.426 177.584 -0.002 0.000 1.186 80 A CA 1.633 53.662 52.037 -0.014 0.000 0.616 80 A CB -0.344 18.643 19.000 -0.022 0.000 0.823 80 A HN 0.062 nan 8.150 nan 0.000 0.442 81 D N 0.235 120.631 120.400 -0.007 0.000 2.104 81 D HA -0.155 4.484 4.640 -0.003 0.000 0.194 81 D C 1.889 178.212 176.300 0.037 0.000 0.994 81 D CA 1.428 55.438 54.000 0.016 0.000 0.830 81 D CB -0.377 40.428 40.800 0.009 0.000 0.959 81 D HN 0.541 nan 8.370 nan 0.000 0.452 82 I N 0.878 121.459 120.570 0.019 0.000 2.163 82 I HA -0.222 3.946 4.170 -0.003 0.000 0.240 82 I C 2.568 178.704 176.117 0.031 0.000 1.081 82 I CA 1.054 62.369 61.300 0.025 0.000 1.353 82 I CB -0.278 37.724 38.000 0.004 0.000 1.054 82 I HN -0.001 nan 8.210 nan 0.000 0.407 83 E N 1.497 121.710 120.200 0.021 0.000 2.058 83 E HA -0.234 4.114 4.350 -0.003 0.000 0.194 83 E C 2.372 178.993 176.600 0.036 0.000 0.997 83 E CA 1.349 57.763 56.400 0.023 0.000 0.801 83 E CB -0.067 29.641 29.700 0.013 0.000 0.746 83 E HN 0.433 nan 8.360 nan 0.000 0.450 84 L N 0.128 121.376 121.223 0.041 0.000 2.046 84 L HA -0.108 4.231 4.340 -0.003 0.000 0.208 84 L C 2.672 179.589 176.870 0.078 0.000 1.077 84 L CA 1.187 56.062 54.840 0.058 0.000 0.747 84 L CB -0.681 41.414 42.059 0.061 0.000 0.896 84 L HN 0.323 nan 8.230 nan 0.000 0.432 85 G N -0.127 108.724 108.800 0.084 0.000 2.440 85 G HA2 -0.245 3.713 3.960 -0.003 0.000 0.218 85 G HA3 -0.245 3.713 3.960 -0.003 0.000 0.218 85 G C 1.694 176.639 174.900 0.076 0.000 1.154 85 G CA 0.426 45.583 45.100 0.095 0.000 0.767 85 G HN 0.319 nan 8.290 nan 0.000 0.552 86 R N 0.396 120.932 120.500 0.060 0.000 2.307 86 R HA 0.135 4.473 4.340 -0.003 0.000 0.199 86 R C 2.140 178.467 176.300 0.045 0.000 1.000 86 R CA 0.582 56.711 56.100 0.049 0.000 1.023 86 R CB 0.138 30.462 30.300 0.040 0.000 0.908 86 R HN 0.242 nan 8.270 nan 0.000 0.473 87 S N 0.095 115.825 115.700 0.050 0.000 2.548 87 S HA 0.078 4.547 4.470 -0.003 0.000 0.215 87 S C 0.562 175.194 174.600 0.053 0.000 0.976 87 S CA -0.011 58.217 58.200 0.047 0.000 0.908 87 S CB 0.528 63.755 63.200 0.046 0.000 0.781 87 S HN -0.056 nan 8.310 nan 0.000 0.519 88 V N 2.945 122.895 119.914 0.061 0.000 2.461 88 V HA 0.209 4.327 4.120 -0.003 0.000 0.275 88 V C 0.157 176.279 176.094 0.048 0.000 1.047 88 V CA -0.518 61.820 62.300 0.063 0.000 0.955 88 V CB 1.076 32.944 31.823 0.074 0.000 0.988 88 V HN 0.342 nan 8.190 nan 0.000 0.471 89 Q N 2.880 122.704 119.800 0.041 0.000 2.293 89 Q HA 0.356 4.694 4.340 -0.003 0.000 0.251 89 Q C 1.011 177.028 176.000 0.028 0.000 0.930 89 Q CA -0.480 55.343 55.803 0.032 0.000 0.893 89 Q CB 1.420 30.175 28.738 0.028 0.000 1.215 89 Q HN 0.612 nan 8.270 nan 0.000 0.425 90 L N 1.371 122.608 121.223 0.025 0.000 2.081 90 L HA -0.202 4.137 4.340 -0.003 0.000 0.212 90 L C 2.023 178.902 176.870 0.015 0.000 1.080 90 L CA 1.403 56.255 54.840 0.020 0.000 0.754 90 L CB -0.566 41.505 42.059 0.020 0.000 0.893 90 L HN 0.950 nan 8.230 nan 0.000 0.433 91 G N -1.040 107.769 108.800 0.015 0.000 2.498 91 G HA2 -0.223 3.736 3.960 -0.003 0.000 0.219 91 G HA3 -0.223 3.736 3.960 -0.003 0.000 0.219 91 G C 1.434 176.341 174.900 0.010 0.000 1.119 91 G CA 0.264 45.371 45.100 0.012 0.000 0.766 91 G HN 0.463 nan 8.290 nan 0.000 0.552 92 Q N -0.746 119.062 119.800 0.014 0.000 2.408 92 Q HA 0.289 4.627 4.340 -0.003 0.000 0.205 92 Q C 0.522 176.516 176.000 -0.010 0.000 0.919 92 Q CA -0.204 55.606 55.803 0.013 0.000 0.932 92 Q CB 0.335 29.092 28.738 0.032 0.000 1.058 92 Q HN 0.369 nan 8.270 nan 0.000 0.517 93 L N 0.259 121.475 121.223 -0.012 0.000 2.350 93 L HA 0.093 4.431 4.340 -0.003 0.000 0.275 93 L C 1.355 178.203 176.870 -0.036 0.000 1.099 93 L CA -0.478 54.344 54.840 -0.031 0.000 0.808 93 L CB 1.017 43.070 42.059 -0.009 0.000 1.149 93 L HN -0.077 nan 8.230 nan 0.000 0.442 94 V N 0.149 120.027 119.914 -0.060 0.000 2.358 94 V HA -0.154 3.964 4.120 -0.003 0.000 0.246 94 V C 0.453 176.531 176.094 -0.026 0.000 1.047 94 V CA 1.619 63.888 62.300 -0.052 0.000 1.035 94 V CB -0.365 31.410 31.823 -0.080 0.000 0.658 94 V HN 0.835 nan 8.190 nan 0.000 0.452 95 D N -0.617 119.774 120.400 -0.016 0.000 2.471 95 D HA 0.215 4.853 4.640 -0.003 0.000 0.245 95 D C 0.850 177.156 176.300 0.011 0.000 1.116 95 D CA 0.167 54.169 54.000 0.003 0.000 0.853 95 D CB 1.729 42.539 40.800 0.017 0.000 1.123 95 D HN 0.267 nan 8.370 nan 0.000 0.540 96 T N 0.628 115.188 114.554 0.010 0.000 3.129 96 T HA 0.080 4.428 4.350 -0.003 0.000 0.251 96 T C 0.774 175.485 174.700 0.019 0.000 1.117 96 T CA -0.465 61.644 62.100 0.014 0.000 1.034 96 T CB -0.163 68.712 68.868 0.012 0.000 0.968 96 T HN 0.261 nan 8.240 nan 0.000 0.526 97 N N 0.887 119.600 118.700 0.020 0.000 2.499 97 N HA 0.393 5.132 4.740 -0.003 0.000 0.281 97 N C 1.282 176.809 175.510 0.029 0.000 1.098 97 N CA 0.220 53.283 53.050 0.022 0.000 0.979 97 N CB 1.645 40.143 38.487 0.019 0.000 1.121 97 N HN 0.205 nan 8.380 nan 0.000 0.466 98 A N 3.950 126.787 122.820 0.030 0.000 2.070 98 A HA -0.095 4.224 4.320 -0.003 0.000 0.220 98 A C 0.734 178.339 177.584 0.036 0.000 1.159 98 A CA 0.610 52.668 52.037 0.034 0.000 0.656 98 A CB -0.161 18.859 19.000 0.034 0.000 0.800 98 A HN 0.837 nan 8.150 nan 0.000 0.453 99 R N -0.740 119.780 120.500 0.033 0.000 3.405 99 R HA -0.170 4.169 4.340 -0.003 0.000 0.258 99 R C -0.584 175.743 176.300 0.045 0.000 1.030 99 R CA 0.974 57.096 56.100 0.036 0.000 0.691 99 R CB -2.669 27.654 30.300 0.038 0.000 1.093 99 R HN 0.662 nan 8.270 nan 0.000 0.448 100 N N -0.072 118.652 118.700 0.041 0.000 2.483 100 N HA 0.405 5.143 4.740 -0.003 0.000 0.267 100 N C 0.754 176.289 175.510 0.043 0.000 0.998 100 N CA 0.385 53.460 53.050 0.042 0.000 0.918 100 N CB 1.587 40.095 38.487 0.035 0.000 1.215 100 N HN 0.154 nan 8.380 nan 0.000 0.500 101 A N 3.662 126.515 122.820 0.055 0.000 2.070 101 A HA -0.124 4.194 4.320 -0.003 0.000 0.220 101 A C 1.430 179.037 177.584 0.037 0.000 1.159 101 A CA 1.062 53.132 52.037 0.055 0.000 0.656 101 A CB -0.196 18.855 19.000 0.084 0.000 0.800 101 A HN 0.769 nan 8.150 nan 0.000 0.453 102 N N -0.375 118.342 118.700 0.029 0.000 2.422 102 N HA 0.136 4.874 4.740 -0.003 0.000 0.181 102 N C 0.676 176.200 175.510 0.024 0.000 1.080 102 N CA 1.059 54.122 53.050 0.022 0.000 0.893 102 N CB 0.116 38.613 38.487 0.017 0.000 0.973 102 N HN 0.801 nan 8.380 nan 0.000 0.456 103 I N -2.810 117.776 120.570 0.026 0.000 3.322 103 I HA 0.415 4.583 4.170 -0.003 0.000 0.313 103 I C -0.587 175.543 176.117 0.023 0.000 1.129 103 I CA -1.086 60.229 61.300 0.025 0.000 0.963 103 I CB 1.334 39.350 38.000 0.028 0.000 1.273 103 I HN -0.331 nan 8.210 nan 0.000 0.473 104 D N 1.199 121.611 120.400 0.021 0.000 2.525 104 D HA 0.195 4.834 4.640 -0.003 0.000 0.235 104 D C 1.142 177.454 176.300 0.019 0.000 1.137 104 D CA 0.814 54.825 54.000 0.018 0.000 0.868 104 D CB 1.459 42.269 40.800 0.017 0.000 1.180 104 D HN 0.712 nan 8.370 nan 0.000 0.465 105 A N 3.093 125.923 122.820 0.017 0.000 2.172 105 A HA 0.052 4.371 4.320 -0.003 0.000 0.216 105 A C 1.858 179.451 177.584 0.015 0.000 1.154 105 A CA 1.177 53.224 52.037 0.016 0.000 0.701 105 A CB -0.263 18.745 19.000 0.013 0.000 0.789 105 A HN 0.642 nan 8.150 nan 0.000 0.465 106 G N -1.052 107.757 108.800 0.014 0.000 3.189 106 G HA2 0.428 4.386 3.960 -0.003 0.000 0.225 106 G HA3 0.428 4.386 3.960 -0.003 0.000 0.225 106 G C 0.599 175.509 174.900 0.016 0.000 1.159 106 G CA 0.488 45.596 45.100 0.013 0.000 0.763 106 G HN 0.702 nan 8.290 nan 0.000 0.549 107 A N 0.548 123.380 122.820 0.019 0.000 2.498 107 A HA 0.397 4.716 4.320 -0.003 0.000 0.239 107 A C 0.305 177.902 177.584 0.022 0.000 1.068 107 A CA -0.057 51.993 52.037 0.021 0.000 0.766 107 A CB 0.310 19.324 19.000 0.024 0.000 1.003 107 A HN 0.443 nan 8.150 nan 0.000 0.497 108 E N 0.816 121.030 120.200 0.023 0.000 2.366 108 E HA 0.352 4.700 4.350 -0.003 0.000 0.266 108 E C 0.426 177.043 176.600 0.029 0.000 1.051 108 E CA 0.175 56.589 56.400 0.024 0.000 0.884 108 E CB 0.858 30.571 29.700 0.022 0.000 1.006 108 E HN 0.693 nan 8.360 nan 0.000 0.417 109 A N 2.945 125.783 122.820 0.031 0.000 2.810 109 A HA 0.033 4.352 4.320 -0.003 0.000 0.247 109 A C 0.606 178.215 177.584 0.042 0.000 1.576 109 A CA -0.326 51.733 52.037 0.038 0.000 1.294 109 A CB -1.277 17.746 19.000 0.039 0.000 0.976 109 A HN 0.599 nan 8.150 nan 0.000 0.631 110 T N -3.380 111.198 114.554 0.040 0.000 2.855 110 T HA 0.090 4.438 4.350 -0.003 0.000 0.314 110 T C 0.749 175.480 174.700 0.052 0.000 1.077 110 T CA 0.527 62.653 62.100 0.043 0.000 1.095 110 T CB 0.733 69.623 68.868 0.038 0.000 0.987 110 T HN 0.432 nan 8.240 nan 0.000 0.546 111 D N 0.659 121.093 120.400 0.056 0.000 2.123 111 D HA -0.162 4.476 4.640 -0.003 0.000 0.196 111 D C 2.119 178.457 176.300 0.064 0.000 0.992 111 D CA 1.424 55.463 54.000 0.066 0.000 0.833 111 D CB -0.072 40.768 40.800 0.066 0.000 0.954 111 D HN 0.664 nan 8.370 nan 0.000 0.455 112 Q N -0.090 119.743 119.800 0.055 0.000 2.170 112 Q HA -0.027 4.311 4.340 -0.003 0.000 0.203 112 Q C 1.211 177.244 176.000 0.055 0.000 0.976 112 Q CA 0.926 56.761 55.803 0.054 0.000 0.858 112 Q CB -0.048 28.716 28.738 0.044 0.000 0.907 112 Q HN 0.258 nan 8.270 nan 0.000 0.433 113 N N -0.308 118.422 118.700 0.051 0.000 2.383 113 N HA 0.023 4.762 4.740 -0.003 0.000 0.192 113 N C 0.481 176.022 175.510 0.051 0.000 1.141 113 N CA 0.254 53.333 53.050 0.048 0.000 0.851 113 N CB 0.456 38.967 38.487 0.040 0.000 0.976 113 N HN 0.104 nan 8.380 nan 0.000 0.465 114 R N -0.451 120.085 120.500 0.061 0.000 2.404 114 R HA 0.148 4.487 4.340 -0.003 0.000 0.237 114 R C 0.463 176.808 176.300 0.075 0.000 0.907 114 R CA 0.255 56.392 56.100 0.062 0.000 1.063 114 R CB 0.298 30.639 30.300 0.069 0.000 1.134 114 R HN 0.209 nan 8.270 nan 0.000 0.529 115 T N -2.976 111.633 114.554 0.092 0.000 2.942 115 T HA 0.443 4.791 4.350 -0.003 0.000 0.289 115 T C 1.373 176.157 174.700 0.140 0.000 1.044 115 T CA -0.792 61.385 62.100 0.129 0.000 1.023 115 T CB 1.721 70.675 68.868 0.143 0.000 1.123 115 T HN -0.151 nan 8.240 nan 0.000 0.512 116 L N 0.313 121.658 121.223 0.203 0.000 2.179 116 L HA 0.161 4.499 4.340 -0.003 0.000 0.208 116 L C 0.787 177.777 176.870 0.200 0.000 1.096 116 L CA 0.791 55.752 54.840 0.202 0.000 0.779 116 L CB -0.398 41.818 42.059 0.263 0.000 0.922 116 L HN 0.787 nan 8.230 nan 0.000 0.443 117 D N -1.366 119.169 120.400 0.225 0.000 2.269 117 D HA 0.095 4.733 4.640 -0.003 0.000 0.244 117 D C 0.405 176.770 176.300 0.109 0.000 0.992 117 D CA -0.590 53.503 54.000 0.156 0.000 0.894 117 D CB 1.401 42.321 40.800 0.200 0.000 1.248 117 D HN -0.042 nan 8.370 nan 0.000 0.468 118 E N 0.480 120.720 120.200 0.068 0.000 2.153 118 E HA -0.159 4.190 4.350 -0.003 0.000 0.194 118 E C 1.733 178.361 176.600 0.047 0.000 0.988 118 E CA 1.320 57.750 56.400 0.050 0.000 0.811 118 E CB -0.058 29.662 29.700 0.032 0.000 0.746 118 E HN 0.642 nan 8.360 nan 0.000 0.466 119 A N 0.354 123.203 122.820 0.048 0.000 2.119 119 A HA 0.070 4.388 4.320 -0.003 0.000 0.217 119 A C 1.885 179.488 177.584 0.032 0.000 1.153 119 A CA 1.098 53.155 52.037 0.033 0.000 0.692 119 A CB -0.495 18.520 19.000 0.025 0.000 0.799 119 A HN 0.367 nan 8.150 nan 0.000 0.458 120 G N -0.836 108.001 108.800 0.062 0.000 2.153 120 G HA2 -0.298 3.660 3.960 -0.003 0.000 0.252 120 G HA3 -0.298 3.660 3.960 -0.003 0.000 0.252 120 G C 0.514 175.426 174.900 0.020 0.000 0.994 120 G CA 0.702 45.839 45.100 0.060 0.000 0.698 120 G HN 0.629 nan 8.290 nan 0.000 0.521 121 E N -1.606 118.574 120.200 -0.034 0.000 2.285 121 E HA 0.043 4.391 4.350 -0.003 0.000 0.194 121 E C 0.354 176.727 176.600 -0.377 0.000 0.997 121 E CA 0.440 56.677 56.400 -0.272 0.000 0.845 121 E CB 0.151 29.569 29.700 -0.472 0.000 0.782 121 E HN 0.716 nan 8.360 nan 0.000 0.491 122 W N 1.519 122.890 121.300 0.118 0.000 2.299 122 W HA 0.342 5.001 4.660 -0.002 0.000 0.319 122 W C -0.821 175.770 176.519 0.120 0.000 1.008 122 W CA -0.889 56.551 57.345 0.158 0.000 1.384 122 W CB 0.789 30.429 29.460 0.299 0.000 1.220 122 W HN -0.090 nan 8.180 nan 0.000 0.402 123 L N 5.400 126.793 121.223 0.283 0.000 2.265 123 L HA 0.687 5.025 4.340 -0.003 0.000 0.289 123 L C -0.895 176.074 176.870 0.166 0.000 1.033 123 L CA -0.638 54.320 54.840 0.197 0.000 0.814 123 L CB 0.867 43.041 42.059 0.190 0.000 1.203 123 L HN 0.119 nan 8.230 nan 0.000 0.423 124 V N 7.223 127.184 119.914 0.079 0.000 2.444 124 V HA 0.641 4.759 4.120 -0.003 0.000 0.294 124 V C 0.030 176.052 176.094 -0.121 0.000 1.022 124 V CA -0.441 61.846 62.300 -0.022 0.000 0.850 124 V CB 1.401 33.175 31.823 -0.081 0.000 0.992 124 V HN 0.901 nan 8.190 nan 0.000 0.426 125 M N 2.341 121.827 119.600 -0.190 0.000 2.578 125 M HA 0.593 5.071 4.480 -0.003 0.000 0.276 125 M C -1.911 174.149 176.300 -0.401 0.000 1.245 125 M CA -0.722 54.416 55.300 -0.271 0.000 0.871 125 M CB 2.015 34.466 32.600 -0.248 0.000 1.722 125 M HN 0.422 nan 8.290 nan 0.000 0.473 126 W N 0.987 122.110 121.300 -0.295 0.000 2.308 126 W HA 0.459 5.116 4.660 -0.005 0.000 0.324 126 W C 1.164 177.271 176.519 -0.686 0.000 1.387 126 W CA 0.174 57.294 57.345 -0.374 0.000 1.250 126 W CB 0.678 29.986 29.460 -0.254 0.000 1.257 126 W HN 0.859 nan 8.180 nan 0.000 0.554 127 G N 2.951 111.285 108.800 -0.777 0.000 3.541 127 G HA2 0.332 4.290 3.960 -0.003 0.000 0.253 127 G HA3 0.332 4.290 3.960 -0.003 0.000 0.253 127 G C -0.914 173.658 174.900 -0.547 0.000 1.017 127 G CA -0.297 43.901 45.100 -1.503 0.000 1.832 127 G HN 0.294 nan 8.290 nan 0.000 0.649 128 V N 0.939 120.653 119.914 -0.334 0.000 2.398 128 V HA 0.149 4.268 4.120 -0.003 0.000 0.282 128 V C 0.449 176.456 176.094 -0.145 0.000 1.014 128 V CA -1.480 60.717 62.300 -0.172 0.000 0.838 128 V CB 0.996 32.729 31.823 -0.150 0.000 1.018 128 V HN 0.440 nan 8.190 nan 0.000 0.432 129 C N 4.731 123.990 119.300 -0.068 0.000 2.563 129 C HA 0.107 4.565 4.460 -0.003 0.000 0.411 129 C C 2.213 177.252 174.990 0.081 0.000 1.386 129 C CA 1.008 60.059 59.018 0.056 0.000 1.703 129 C CB 0.330 28.169 27.740 0.165 0.000 2.596 129 C HN 1.070 nan 8.230 nan 0.000 0.605 130 T N 1.949 116.602 114.554 0.165 0.000 3.160 130 T HA -0.059 4.289 4.350 -0.003 0.000 0.257 130 T C 1.452 176.226 174.700 0.123 0.000 1.147 130 T CA 1.456 63.618 62.100 0.104 0.000 1.064 130 T CB -0.504 68.434 68.868 0.117 0.000 0.949 130 T HN 0.943 nan 8.240 nan 0.000 0.526 131 H N 1.225 120.329 119.070 0.058 0.000 2.281 131 H HA 0.229 4.784 4.556 -0.002 0.000 0.310 131 H C 1.031 176.356 175.328 -0.006 0.000 1.052 131 H CA 1.010 57.067 56.048 0.015 0.000 1.331 131 H CB -0.017 29.762 29.762 0.027 0.000 1.419 131 H HN 0.332 nan 8.280 nan 0.000 0.518 132 L N -0.153 120.938 121.223 -0.221 0.000 3.229 132 L HA 0.253 4.591 4.340 -0.003 0.000 0.286 132 L C 0.920 177.744 176.870 -0.076 0.000 1.239 132 L CA 0.454 55.145 54.840 -0.249 0.000 1.035 132 L CB 1.609 43.448 42.059 -0.367 0.000 1.408 132 L HN 0.782 nan 8.230 nan 0.000 0.593 133 G N -0.370 108.415 108.800 -0.026 0.000 2.157 133 G HA2 -0.256 3.703 3.960 -0.003 0.000 0.248 133 G HA3 -0.256 3.703 3.960 -0.003 0.000 0.248 133 G C 0.411 175.305 174.900 -0.010 0.000 0.979 133 G CA -0.000 45.077 45.100 -0.038 0.000 0.650 133 G HN 0.324 nan 8.290 nan 0.000 0.529 134 c N -0.085 118.534 118.600 0.031 0.000 2.745 134 c HA 0.445 5.014 4.570 -0.003 0.000 0.387 134 c C 1.500 175.617 174.090 0.046 0.000 1.312 134 c CA -0.210 56.142 56.329 0.038 0.000 2.204 134 c CB 0.930 43.466 42.510 0.042 0.000 2.686 134 c HN 0.459 nan 8.230 nan 0.000 0.705 135 V N 4.503 124.463 119.914 0.076 0.000 2.389 135 V HA 0.197 4.315 4.120 -0.003 0.000 0.264 135 V C -1.928 174.295 176.094 0.215 0.000 1.049 135 V CA -0.856 61.533 62.300 0.147 0.000 0.932 135 V CB 0.434 32.374 31.823 0.196 0.000 1.011 135 V HN 0.774 nan 8.190 nan 0.000 0.475 136 P HA 0.211 nan 4.420 nan 0.000 0.271 136 P C -0.519 177.068 177.300 0.478 0.000 1.216 136 P CA -0.233 63.072 63.100 0.342 0.000 0.776 136 P CB 0.458 32.339 31.700 0.302 0.000 0.881 137 I N 2.115 122.913 120.570 0.379 0.000 2.342 137 I HA 0.342 4.510 4.170 -0.003 0.000 0.291 137 I C 1.251 177.495 176.117 0.212 0.000 1.010 137 I CA 0.167 61.630 61.300 0.272 0.000 1.308 137 I CB 0.388 38.515 38.000 0.212 0.000 1.400 137 I HN 0.453 nan 8.210 nan 0.000 0.488 138 G N 3.326 112.117 108.800 -0.015 0.000 3.019 138 G HA2 0.511 4.470 3.960 -0.003 0.000 0.152 138 G HA3 0.511 4.470 3.960 -0.003 0.000 0.152 138 G C 0.568 175.237 174.900 -0.385 0.000 1.320 138 G CA -0.198 44.572 45.100 -0.549 0.000 1.013 138 G HN 0.988 nan 8.290 nan 0.000 0.593 139 G N -1.884 106.663 108.800 -0.421 0.000 2.273 139 G HA2 0.104 4.063 3.960 -0.003 0.000 0.280 139 G HA3 0.104 4.063 3.960 -0.003 0.000 0.280 139 G C 0.439 175.179 174.900 -0.266 0.000 1.047 139 G CA 0.650 45.587 45.100 -0.271 0.000 0.869 139 G HN 1.928 nan 8.290 nan 0.000 0.502 140 V N -2.110 117.571 119.914 -0.388 0.000 6.241 140 V HA -0.221 3.898 4.120 -0.003 0.000 0.296 140 V C 0.904 176.896 176.094 -0.170 0.000 0.558 140 V CA 1.393 63.528 62.300 -0.275 0.000 0.647 140 V CB -2.107 29.609 31.823 -0.178 0.000 0.380 140 V HN 1.211 nan 8.190 nan 0.000 0.685 141 S N 0.702 116.308 115.700 -0.158 0.000 2.621 141 S HA 0.929 5.397 4.470 -0.003 0.000 0.302 141 S C 0.644 175.292 174.600 0.079 0.000 1.093 141 S CA 0.429 58.606 58.200 -0.038 0.000 1.017 141 S CB 1.958 65.170 63.200 0.019 0.000 1.077 141 S HN 2.319 nan 8.310 nan 0.000 0.517 142 G N 1.594 110.413 108.800 0.032 0.000 2.725 142 G HA2 -0.159 3.799 3.960 -0.003 0.000 0.220 142 G HA3 -0.159 3.799 3.960 -0.003 0.000 0.220 142 G C -0.615 174.422 174.900 0.228 0.000 1.357 142 G CA -0.136 45.074 45.100 0.184 0.000 0.866 142 G HN 0.633 nan 8.290 nan 0.000 0.548 143 D N -0.315 120.340 120.400 0.425 0.000 2.339 143 D HA 0.253 4.891 4.640 -0.003 0.000 0.217 143 D C 1.162 177.193 176.300 -0.448 0.000 1.050 143 D CA 0.698 54.623 54.000 -0.126 0.000 0.856 143 D CB 0.024 40.581 40.800 -0.405 0.000 0.922 143 D HN 0.269 nan 8.370 nan 0.000 0.518 144 F N -0.509 119.526 119.950 0.142 0.000 2.814 144 F HA 0.309 4.834 4.527 -0.003 0.000 0.326 144 F C 1.435 177.299 175.800 0.107 0.000 1.159 144 F CA -0.532 57.537 58.000 0.115 0.000 1.234 144 F CB 0.845 39.931 39.000 0.144 0.000 1.016 144 F HN -0.092 nan 8.300 nan 0.000 0.510 145 G N 0.819 109.711 108.800 0.153 0.000 2.249 145 G HA2 -0.138 3.821 3.960 -0.003 0.000 0.273 145 G HA3 -0.138 3.821 3.960 -0.003 0.000 0.273 145 G C 0.716 175.636 174.900 0.032 0.000 1.036 145 G CA 0.358 45.495 45.100 0.061 0.000 0.824 145 G HN 0.771 nan 8.290 nan 0.000 0.504 146 G N -1.544 107.308 108.800 0.086 0.000 2.825 146 G HA2 0.534 4.493 3.960 -0.003 0.000 0.191 146 G HA3 0.534 4.493 3.960 -0.003 0.000 0.191 146 G C -0.188 174.568 174.900 -0.240 0.000 1.708 146 G CA -0.008 45.090 45.100 -0.004 0.000 0.813 146 G HN 0.380 nan 8.290 nan 0.000 0.799 147 W N -0.539 120.940 121.300 0.299 0.000 2.950 147 W HA 0.677 5.336 4.660 -0.002 0.000 0.340 147 W C -1.763 175.000 176.519 0.406 0.000 1.139 147 W CA -0.806 56.723 57.345 0.306 0.000 1.188 147 W CB 2.269 31.895 29.460 0.278 0.000 1.426 147 W HN 0.203 nan 8.180 nan 0.000 0.531 148 F N 2.580 122.729 119.950 0.331 0.000 2.518 148 F HA 0.461 4.987 4.527 -0.002 0.000 0.323 148 F C -0.759 175.151 175.800 0.184 0.000 1.129 148 F CA -1.165 56.911 58.000 0.126 0.000 0.920 148 F CB 0.834 39.808 39.000 -0.045 0.000 1.160 148 F HN 0.201 nan 8.300 nan 0.000 0.440 149 C N 10.109 129.138 119.300 -0.451 0.000 2.246 149 C HA 0.466 4.924 4.460 -0.003 0.000 0.329 149 C C -1.207 173.275 174.990 -0.847 0.000 1.221 149 C CA -1.779 57.022 59.018 -0.361 0.000 1.697 149 C CB 0.158 27.885 27.740 -0.022 0.000 2.312 149 C HN 0.746 nan 8.230 nan 0.000 0.509 150 P HA 0.030 nan 4.420 nan 0.000 0.236 150 P C 1.464 178.616 177.300 -0.246 0.000 1.177 150 P CA 0.871 63.746 63.100 -0.376 0.000 0.773 150 P CB -0.110 31.588 31.700 -0.002 0.000 0.878 151 c N -0.620 117.823 118.600 -0.261 0.000 2.432 151 c HA -0.091 4.477 4.570 -0.003 0.000 0.277 151 c C 1.829 175.493 174.090 -0.711 0.000 1.249 151 c CA 1.293 57.369 56.329 -0.421 0.000 1.725 151 c CB -1.985 40.326 42.510 -0.332 0.000 2.028 151 c HN 0.413 nan 8.230 nan 0.000 0.477 152 H N -2.037 117.014 119.070 -0.033 0.000 3.182 152 H HA 0.370 4.924 4.556 -0.003 0.000 0.254 152 H C 1.091 176.370 175.328 -0.080 0.000 1.197 152 H CA 0.578 56.608 56.048 -0.030 0.000 1.061 152 H CB -0.077 29.675 29.762 -0.016 0.000 1.722 152 H HN 0.367 nan 8.280 nan 0.000 0.662 153 G N 1.000 109.720 108.800 -0.133 0.000 2.204 153 G HA2 -0.111 3.848 3.960 -0.003 0.000 0.244 153 G HA3 -0.111 3.848 3.960 -0.003 0.000 0.244 153 G C 0.191 175.069 174.900 -0.036 0.000 1.062 153 G CA -0.061 44.975 45.100 -0.106 0.000 0.798 153 G HN 0.692 nan 8.290 nan 0.000 0.496 154 A N 0.225 122.929 122.820 -0.193 0.000 2.363 154 A HA 0.707 5.025 4.320 -0.003 0.000 0.270 154 A C 0.052 177.563 177.584 -0.123 0.000 1.121 154 A CA -0.121 51.840 52.037 -0.126 0.000 0.800 154 A CB 0.369 19.267 19.000 -0.170 0.000 1.052 154 A HN 0.646 nan 8.150 nan 0.000 0.493 155 H N 0.485 119.521 119.070 -0.057 0.000 2.505 155 H HA 0.530 5.085 4.556 -0.002 0.000 0.338 155 H C -1.441 173.835 175.328 -0.087 0.000 1.057 155 H CA 0.040 56.195 56.048 0.178 0.000 1.202 155 H CB 0.884 30.885 29.762 0.398 0.000 1.466 155 H HN 0.632 nan 8.280 nan 0.000 0.499 156 Y N 1.184 121.714 120.300 0.382 0.000 2.446 156 Y HA 0.216 4.764 4.550 -0.002 0.000 0.338 156 Y C 0.436 176.580 175.900 0.406 0.000 1.055 156 Y CA -1.088 57.198 58.100 0.310 0.000 1.101 156 Y CB 1.152 39.799 38.460 0.312 0.000 1.221 156 Y HN 0.694 nan 8.280 nan 0.000 0.460 157 D N -0.791 119.878 120.400 0.448 0.000 2.425 157 D HA 0.049 4.687 4.640 -0.003 0.000 0.274 157 D C 1.100 177.687 176.300 0.478 0.000 1.242 157 D CA -0.174 54.074 54.000 0.413 0.000 1.060 157 D CB 0.182 41.145 40.800 0.271 0.000 1.112 157 D HN 0.410 nan 8.370 nan 0.000 0.561 158 S N -2.117 113.790 115.700 0.346 0.000 2.555 158 S HA 0.104 4.572 4.470 -0.003 0.000 0.230 158 S C 1.389 176.212 174.600 0.371 0.000 0.978 158 S CA 0.267 58.667 58.200 0.333 0.000 0.934 158 S CB -0.549 62.755 63.200 0.173 0.000 0.766 158 S HN 0.661 nan 8.310 nan 0.000 0.533 159 A N 0.267 123.271 122.820 0.307 0.000 2.465 159 A HA 0.677 4.996 4.320 -0.003 0.000 0.255 159 A C 1.457 179.147 177.584 0.176 0.000 1.274 159 A CA 0.075 52.245 52.037 0.220 0.000 0.920 159 A CB -0.763 18.326 19.000 0.149 0.000 1.033 159 A HN 1.388 nan 8.150 nan 0.000 0.516 160 G N 0.064 109.015 108.800 0.252 0.000 2.160 160 G HA2 -0.273 3.685 3.960 -0.003 0.000 0.251 160 G HA3 -0.273 3.685 3.960 -0.003 0.000 0.251 160 G C 0.197 175.220 174.900 0.205 0.000 1.008 160 G CA 0.372 45.515 45.100 0.072 0.000 0.724 160 G HN 0.645 nan 8.290 nan 0.000 0.514 161 R N -0.646 120.007 120.500 0.256 0.000 2.349 161 R HA 0.563 4.902 4.340 -0.003 0.000 0.299 161 R C 0.399 176.824 176.300 0.208 0.000 1.027 161 R CA -0.946 55.278 56.100 0.206 0.000 0.958 161 R CB 1.207 31.571 30.300 0.107 0.000 1.047 161 R HN 0.243 nan 8.270 nan 0.000 0.468 162 I N 2.565 123.209 120.570 0.123 0.000 2.556 162 I HA -0.010 4.158 4.170 -0.003 0.000 0.284 162 I C 0.585 176.559 176.117 -0.238 0.000 1.114 162 I CA 0.525 61.716 61.300 -0.182 0.000 1.418 162 I CB 0.496 38.383 38.000 -0.188 0.000 1.394 162 I HN 0.577 nan 8.210 nan 0.000 0.552 163 R N 5.618 125.886 120.500 -0.387 0.000 2.435 163 R HA 0.376 4.714 4.340 -0.003 0.000 0.221 163 R C -0.178 175.845 176.300 -0.462 0.000 0.885 163 R CA 0.021 55.760 56.100 -0.602 0.000 1.018 163 R CB 0.175 29.621 30.300 -1.423 0.000 1.259 163 R HN 0.518 nan 8.270 nan 0.000 0.597 164 K N -0.427 119.818 120.400 -0.259 0.000 2.578 164 K HA 0.463 4.782 4.320 -0.003 0.000 0.269 164 K C -0.745 175.862 176.600 0.012 0.000 0.941 164 K CA 0.118 56.362 56.287 -0.071 0.000 0.847 164 K CB 2.871 35.376 32.500 0.008 0.000 1.397 164 K HN 0.208 nan 8.250 nan 0.000 0.422 165 G N 1.887 110.696 108.800 0.014 0.000 2.631 165 G HA2 -0.133 3.825 3.960 -0.003 0.000 0.504 165 G HA3 -0.133 3.825 3.960 -0.003 0.000 0.504 165 G C -2.279 172.563 174.900 -0.097 0.000 1.306 165 G CA -0.635 44.467 45.100 0.003 0.000 0.897 165 G HN 0.434 nan 8.290 nan 0.000 0.520 166 P HA 0.380 nan 4.420 nan 0.000 0.249 166 P C 0.836 177.991 177.300 -0.242 0.000 1.229 166 P CA 1.243 64.166 63.100 -0.294 0.000 0.788 166 P CB 0.075 31.414 31.700 -0.603 0.000 1.072 167 A N 2.597 125.329 122.820 -0.145 0.000 2.450 167 A HA 0.344 4.662 4.320 -0.003 0.000 0.255 167 A C -1.070 176.509 177.584 -0.008 0.000 1.096 167 A CA -1.038 51.001 52.037 0.004 0.000 0.778 167 A CB 0.094 19.122 19.000 0.046 0.000 1.031 167 A HN 0.052 nan 8.150 nan 0.000 0.494 168 P HA 0.066 nan 4.420 nan 0.000 0.230 168 P C 0.055 177.371 177.300 0.026 0.000 1.168 168 P CA 0.878 63.989 63.100 0.019 0.000 0.793 168 P CB 0.493 32.209 31.700 0.027 0.000 0.851 169 E N -0.236 120.002 120.200 0.064 0.000 2.369 169 E HA 0.284 4.633 4.350 -0.003 0.000 0.270 169 E C -0.463 176.229 176.600 0.153 0.000 0.909 169 E CA -1.033 55.412 56.400 0.076 0.000 0.775 169 E CB 1.107 30.840 29.700 0.054 0.000 1.270 169 E HN -0.078 nan 8.360 nan 0.000 0.445 170 N N 1.153 119.929 118.700 0.127 0.000 2.441 170 N HA 0.052 4.790 4.740 -0.003 0.000 0.251 170 N C -0.207 175.365 175.510 0.103 0.000 1.242 170 N CA 0.217 53.366 53.050 0.165 0.000 0.898 170 N CB 0.359 38.904 38.487 0.096 0.000 1.100 170 N HN 0.347 nan 8.380 nan 0.000 0.443 171 L N 2.984 124.210 121.223 0.005 0.000 2.499 171 L HA 0.091 4.429 4.340 -0.003 0.000 0.273 171 L C -1.649 175.193 176.870 -0.047 0.000 1.195 171 L CA -1.187 53.563 54.840 -0.149 0.000 0.882 171 L CB -0.074 41.736 42.059 -0.415 0.000 1.133 171 L HN 0.295 nan 8.230 nan 0.000 0.483 172 P HA 0.207 nan 4.420 nan 0.000 0.274 172 P C -0.677 176.720 177.300 0.162 0.000 1.231 172 P CA -0.193 62.972 63.100 0.109 0.000 0.790 172 P CB 1.103 32.881 31.700 0.130 0.000 0.951 173 I N 4.036 124.670 120.570 0.107 0.000 2.339 173 I HA 0.290 4.458 4.170 -0.003 0.000 0.290 173 I C -1.801 174.345 176.117 0.048 0.000 0.994 173 I CA -2.733 58.576 61.300 0.016 0.000 1.191 173 I CB 1.795 39.794 38.000 -0.001 0.000 1.343 173 I HN 0.194 nan 8.210 nan 0.000 0.458 174 P HA 0.137 nan 4.420 nan 0.000 0.274 174 P C -0.526 176.758 177.300 -0.028 0.000 1.256 174 P CA -0.482 62.602 63.100 -0.026 0.000 0.795 174 P CB 0.812 32.248 31.700 -0.441 0.000 1.038 175 L N 0.501 121.746 121.223 0.038 0.000 2.584 175 L HA 0.281 4.620 4.340 -0.003 0.000 0.272 175 L C 0.752 177.551 176.870 -0.117 0.000 1.195 175 L CA 0.587 55.419 54.840 -0.013 0.000 0.920 175 L CB -0.689 41.386 42.059 0.027 0.000 1.173 175 L HN 0.521 nan 8.230 nan 0.000 0.489 176 A N 4.946 127.690 122.820 -0.126 0.000 2.555 176 A HA 0.718 5.036 4.320 -0.003 0.000 0.297 176 A C -1.164 176.332 177.584 -0.145 0.000 1.060 176 A CA -0.857 51.059 52.037 -0.203 0.000 0.710 176 A CB 1.650 20.504 19.000 -0.243 0.000 1.282 176 A HN 0.684 nan 8.150 nan 0.000 0.399 177 K N 0.929 121.218 120.400 -0.184 0.000 2.568 177 K HA 0.693 5.011 4.320 -0.003 0.000 0.273 177 K C -1.596 174.905 176.600 -0.165 0.000 0.951 177 K CA -0.769 55.462 56.287 -0.094 0.000 0.854 177 K CB 1.096 33.584 32.500 -0.020 0.000 1.424 177 K HN 0.298 nan 8.250 nan 0.000 0.427 178 F N 2.401 122.274 119.950 -0.128 0.000 2.495 178 F HA 0.183 4.710 4.527 -0.001 0.000 0.365 178 F C 1.483 177.238 175.800 -0.075 0.000 1.090 178 F CA -0.255 57.660 58.000 -0.141 0.000 1.235 178 F CB 0.789 39.686 39.000 -0.172 0.000 1.119 178 F HN 0.563 nan 8.300 nan 0.000 0.562 179 I N -0.989 119.638 120.570 0.095 0.000 4.018 179 I HA 0.334 4.502 4.170 -0.003 0.000 0.337 179 I C -0.771 175.388 176.117 0.070 0.000 1.327 179 I CA -0.179 61.168 61.300 0.078 0.000 1.100 179 I CB -0.162 37.885 38.000 0.078 0.000 1.025 179 I HN 0.540 nan 8.210 nan 0.000 0.396 180 D N -0.746 119.717 120.400 0.106 0.000 3.010 180 D HA 0.041 4.679 4.640 -0.003 0.000 0.353 180 D C 0.088 176.447 176.300 0.099 0.000 1.415 180 D CA -0.595 53.446 54.000 0.068 0.000 0.864 180 D CB 0.252 41.072 40.800 0.034 0.000 1.445 180 D HN -0.036 nan 8.370 nan 0.000 0.516 181 E N -1.023 119.200 120.200 0.038 0.000 2.268 181 E HA -0.019 4.329 4.350 -0.003 0.000 0.195 181 E C 0.819 177.462 176.600 0.072 0.000 0.995 181 E CA 1.743 58.142 56.400 -0.000 0.000 0.836 181 E CB -0.076 29.620 29.700 -0.008 0.000 0.763 181 E HN 0.591 nan 8.360 nan 0.000 0.491 182 T N -3.106 111.511 114.554 0.104 0.000 3.043 182 T HA 0.135 4.483 4.350 -0.003 0.000 0.272 182 T C 0.430 175.142 174.700 0.020 0.000 0.990 182 T CA -0.371 61.776 62.100 0.079 0.000 0.897 182 T CB 0.798 69.693 68.868 0.045 0.000 1.111 182 T HN -0.205 nan 8.240 nan 0.000 0.529 183 T N 2.321 116.881 114.554 0.011 0.000 2.879 183 T HA 0.620 4.968 4.350 -0.003 0.000 0.290 183 T C -0.771 173.732 174.700 -0.328 0.000 0.993 183 T CA -0.535 61.495 62.100 -0.117 0.000 0.975 183 T CB 1.611 70.470 68.868 -0.015 0.000 0.981 183 T HN 0.242 nan 8.240 nan 0.000 0.439 184 I N 2.963 123.221 120.570 -0.520 0.000 2.321 184 I HA 0.329 4.498 4.170 -0.003 0.000 0.291 184 I C 0.456 176.324 176.117 -0.415 0.000 0.998 184 I CA -0.725 60.176 61.300 -0.665 0.000 1.227 184 I CB 1.577 39.071 38.000 -0.844 0.000 1.368 184 I HN 0.493 nan 8.210 nan 0.000 0.466 185 Q N 7.158 126.750 119.800 -0.346 0.000 2.288 185 Q HA 0.452 4.790 4.340 -0.003 0.000 0.258 185 Q C -1.483 174.191 176.000 -0.543 0.000 0.957 185 Q CA -0.442 55.069 55.803 -0.485 0.000 0.919 185 Q CB 1.007 29.578 28.738 -0.277 0.000 1.185 185 Q HN 0.607 nan 8.270 nan 0.000 0.408 186 L N 4.268 125.048 121.223 -0.739 0.000 2.307 186 L HA 0.729 5.067 4.340 -0.003 0.000 0.284 186 L C 0.475 176.911 176.870 -0.723 0.000 1.023 186 L CA -0.155 54.213 54.840 -0.785 0.000 0.810 186 L CB 1.515 42.878 42.059 -1.160 0.000 1.231 186 L HN 1.012 nan 8.230 nan 0.000 0.423 187 G N 0.000 108.618 108.800 -0.304 0.000 5.446 187 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 187 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 187 G CA 0.000 45.108 45.100 0.014 0.000 0.502 187 G HN 0.000 nan 8.290 nan 0.000 0.925