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 3ey1_1_A DATA FIRST_RESID 59 DATA SEQUENCE AKEEIIWESL SVDVGSQGNP GIVEYKGVDT KTGEVLFERE PIPIGTNNMG DATA SEQUENCE EFLAIVHGLR YLKERNSRKP IYSNSQTAIK WVKDKKAKST LVRNEETALI DATA SEQUENCE WKLVDEAEEW LNTHTYETPI LKWQTDKWGE IKADYGR 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 59 A HA 0.000 nan 4.320 nan 0.000 0.244 59 A C 0.000 177.594 177.584 0.017 0.000 1.274 59 A CA 0.000 52.048 52.037 0.018 0.000 0.836 59 A CB 0.000 19.012 19.000 0.020 0.000 0.831 60 K N 1.684 122.094 120.400 0.017 0.000 2.652 60 K HA 0.166 4.509 4.320 0.039 0.000 0.239 60 K C 0.056 176.664 176.600 0.013 0.000 1.235 60 K CA 0.488 56.785 56.287 0.018 0.000 1.191 60 K CB 0.116 32.627 32.500 0.019 0.000 1.348 60 K HN 0.584 nan 8.250 nan 0.000 0.239 61 E N 1.780 121.984 120.200 0.006 0.000 2.113 61 E HA 0.039 4.412 4.350 0.039 0.000 0.273 61 E C 0.080 176.644 176.600 -0.060 0.000 0.924 61 E CA -0.160 56.233 56.400 -0.011 0.000 0.764 61 E CB 0.682 30.386 29.700 0.007 0.000 1.104 61 E HN 0.380 nan 8.360 nan 0.000 0.406 62 E N 2.724 122.871 120.200 -0.088 0.000 2.054 62 E HA -0.223 4.151 4.350 0.039 0.000 0.225 62 E C 0.457 176.830 176.600 -0.378 0.000 1.048 62 E CA 1.351 57.661 56.400 -0.151 0.000 0.899 62 E CB -0.049 29.527 29.700 -0.206 0.000 0.801 62 E HN 0.520 nan 8.360 nan 0.000 0.495 63 I N 1.307 121.440 120.570 -0.728 0.000 2.396 63 I HA 0.140 4.334 4.170 0.039 0.000 0.292 63 I C -0.020 175.717 176.117 -0.634 0.000 0.999 63 I CA -0.306 60.367 61.300 -1.045 0.000 1.310 63 I CB 1.111 38.016 38.000 -1.825 0.000 1.404 63 I HN 0.077 nan 8.210 nan 0.000 0.496 64 I N 5.562 125.969 120.570 -0.272 0.000 2.282 64 I HA 0.067 4.260 4.170 0.039 0.000 0.290 64 I C 0.163 176.265 176.117 -0.026 0.000 1.090 64 I CA -0.051 61.207 61.300 -0.070 0.000 1.231 64 I CB 0.381 38.414 38.000 0.055 0.000 1.434 64 I HN 0.723 nan 8.210 nan 0.000 0.487 65 W N 2.618 123.958 121.300 0.066 0.000 2.402 65 W HA -0.128 4.556 4.660 0.040 0.000 0.286 65 W C 1.480 178.047 176.519 0.079 0.000 1.221 65 W CA 0.067 57.447 57.345 0.060 0.000 1.257 65 W CB 0.050 29.514 29.460 0.006 0.000 1.120 65 W HN 0.387 nan 8.180 nan 0.000 0.551 66 E N 1.627 121.990 120.200 0.270 0.000 1.852 66 E HA 0.136 4.509 4.350 0.039 0.000 0.276 66 E C -0.239 176.455 176.600 0.157 0.000 1.163 66 E CA -0.057 56.453 56.400 0.183 0.000 1.117 66 E CB -0.440 29.341 29.700 0.135 0.000 1.124 66 E HN 0.036 nan 8.360 nan 0.000 0.458 67 S N 2.265 118.072 115.700 0.178 0.000 2.688 67 S HA 0.590 5.084 4.470 0.039 0.000 0.275 67 S C -1.280 173.406 174.600 0.143 0.000 1.175 67 S CA -1.170 57.127 58.200 0.163 0.000 0.818 67 S CB 0.845 64.188 63.200 0.238 0.000 1.157 67 S HN 0.261 nan 8.310 nan 0.000 0.482 68 L N 1.365 122.660 121.223 0.121 0.000 2.313 68 L HA 0.768 5.131 4.340 0.039 0.000 0.283 68 L C -0.747 176.164 176.870 0.067 0.000 1.013 68 L CA 0.043 54.923 54.840 0.066 0.000 0.816 68 L CB 1.668 43.776 42.059 0.082 0.000 1.236 68 L HN 0.786 nan 8.230 nan 0.000 0.419 69 S N 4.158 119.842 115.700 -0.026 0.000 2.437 69 S HA 0.734 5.227 4.470 0.039 0.000 0.305 69 S C -0.660 173.855 174.600 -0.143 0.000 1.109 69 S CA -0.554 57.602 58.200 -0.073 0.000 1.099 69 S CB 1.333 64.394 63.200 -0.232 0.000 1.004 69 S HN 0.643 nan 8.310 nan 0.000 0.475 70 V N 0.872 120.738 119.914 -0.079 0.000 2.715 70 V HA 0.911 5.055 4.120 0.039 0.000 0.310 70 V C -0.932 175.136 176.094 -0.045 0.000 1.054 70 V CA -0.702 61.554 62.300 -0.074 0.000 0.928 70 V CB 2.017 33.849 31.823 0.015 0.000 1.007 70 V HN 0.707 nan 8.190 nan 0.000 0.437 71 D N 1.244 121.645 120.400 0.003 0.000 2.599 71 D HA 0.577 5.240 4.640 0.039 0.000 0.252 71 D C -1.541 174.897 176.300 0.230 0.000 1.232 71 D CA -0.256 53.784 54.000 0.066 0.000 0.819 71 D CB 2.574 43.379 40.800 0.007 0.000 1.401 71 D HN 0.721 nan 8.370 nan 0.000 0.429 72 V N 0.591 120.620 119.914 0.191 0.000 2.732 72 V HA 0.922 5.065 4.120 0.039 0.000 0.310 72 V C 0.049 176.182 176.094 0.065 0.000 1.053 72 V CA 0.004 62.399 62.300 0.158 0.000 0.957 72 V CB 1.577 33.440 31.823 0.066 0.000 1.018 72 V HN 0.606 nan 8.190 nan 0.000 0.452 73 G N 3.244 111.861 108.800 -0.305 0.000 2.470 73 G HA2 0.590 4.573 3.960 0.039 0.000 0.320 73 G HA3 0.590 4.573 3.960 0.039 0.000 0.320 73 G C -0.390 174.337 174.900 -0.288 0.000 1.245 73 G CA -0.003 44.774 45.100 -0.538 0.000 0.935 73 G HN 0.810 nan 8.290 nan 0.000 0.476 74 S N 0.033 115.636 115.700 -0.162 0.000 3.906 74 S HA 0.574 5.067 4.470 0.039 0.000 0.188 74 S C 0.492 175.045 174.600 -0.077 0.000 1.054 74 S CA -0.028 58.112 58.200 -0.100 0.000 1.503 74 S CB 0.629 63.796 63.200 -0.055 0.000 1.144 74 S HN 0.670 nan 8.310 nan 0.000 0.833 75 Q N -0.741 119.030 119.800 -0.048 0.000 2.320 75 Q HA -0.106 4.257 4.340 0.039 0.000 0.256 75 Q C 0.395 176.381 176.000 -0.023 0.000 1.615 75 Q CA 1.101 56.887 55.803 -0.030 0.000 0.926 75 Q CB -1.989 26.733 28.738 -0.028 0.000 2.254 75 Q HN 0.789 nan 8.270 nan 0.000 0.430 76 G N 2.549 111.337 108.800 -0.020 0.000 2.225 76 G HA2 0.302 4.286 3.960 0.039 0.000 0.245 76 G HA3 0.302 4.286 3.960 0.039 0.000 0.245 76 G C -0.073 174.818 174.900 -0.014 0.000 1.249 76 G CA 0.706 45.798 45.100 -0.014 0.000 0.919 76 G HN 0.319 nan 8.290 nan 0.000 0.486 77 N N 2.119 120.815 118.700 -0.008 0.000 2.549 77 N HA 0.438 5.201 4.740 0.039 0.000 0.281 77 N C -2.361 173.151 175.510 0.005 0.000 1.084 77 N CA -1.287 51.760 53.050 -0.005 0.000 0.862 77 N CB 1.537 40.019 38.487 -0.008 0.000 1.333 77 N HN 0.280 nan 8.380 nan 0.000 0.523 78 P HA 0.657 nan 4.420 nan 0.000 0.274 78 P C 0.132 177.432 177.300 -0.001 0.000 1.237 78 P CA -0.287 62.815 63.100 0.004 0.000 0.793 78 P CB 1.019 32.728 31.700 0.014 0.000 0.977 79 G N -0.465 108.330 108.800 -0.008 0.000 2.360 79 G HA2 0.262 4.246 3.960 0.039 0.000 0.276 79 G HA3 0.262 4.246 3.960 0.039 0.000 0.276 79 G C -1.227 173.660 174.900 -0.022 0.000 1.256 79 G CA -0.942 44.150 45.100 -0.013 0.000 0.890 79 G HN 0.480 nan 8.290 nan 0.000 0.486 80 I N 1.041 121.593 120.570 -0.030 0.000 2.683 80 I HA 0.382 4.575 4.170 0.039 0.000 0.286 80 I C 0.659 176.739 176.117 -0.060 0.000 1.175 80 I CA -0.089 61.186 61.300 -0.042 0.000 1.429 80 I CB 0.852 38.823 38.000 -0.048 0.000 1.371 80 I HN 0.556 nan 8.210 nan 0.000 0.569 81 V N 3.142 123.021 119.914 -0.058 0.000 2.925 81 V HA 0.794 4.938 4.120 0.039 0.000 0.311 81 V C -0.797 175.249 176.094 -0.081 0.000 1.104 81 V CA -0.613 61.645 62.300 -0.070 0.000 0.954 81 V CB 1.896 33.707 31.823 -0.020 0.000 1.022 81 V HN 0.908 nan 8.190 nan 0.000 0.427 82 E N 3.457 123.570 120.200 -0.144 0.000 2.429 82 E HA 0.796 5.170 4.350 0.039 0.000 0.276 82 E C -1.731 174.835 176.600 -0.057 0.000 0.953 82 E CA -0.975 55.325 56.400 -0.168 0.000 0.787 82 E CB 2.730 32.271 29.700 -0.265 0.000 1.307 82 E HN 1.112 nan 8.360 nan 0.000 0.458 83 Y N -1.227 119.088 120.300 0.025 0.000 2.655 83 Y HA 0.713 5.287 4.550 0.040 0.000 0.336 83 Y C -1.358 174.649 175.900 0.178 0.000 1.154 83 Y CA -1.141 57.047 58.100 0.146 0.000 1.055 83 Y CB 1.592 40.107 38.460 0.092 0.000 1.295 83 Y HN 0.866 nan 8.280 nan 0.000 0.465 84 K N 0.420 121.004 120.400 0.307 0.000 2.578 84 K HA 0.827 5.170 4.320 0.039 0.000 0.287 84 K C -1.436 174.947 176.600 -0.362 0.000 1.010 84 K CA -1.066 55.173 56.287 -0.080 0.000 0.889 84 K CB 2.120 34.482 32.500 -0.230 0.000 1.514 84 K HN 1.238 nan 8.250 nan 0.000 0.424 85 G N 0.753 108.905 108.800 -1.081 0.000 2.590 85 G HA2 0.575 4.558 3.960 0.039 0.000 0.310 85 G HA3 0.575 4.558 3.960 0.039 0.000 0.310 85 G C -0.910 173.476 174.900 -0.857 0.000 1.347 85 G CA -0.694 43.641 45.100 -1.276 0.000 0.963 85 G HN 0.707 nan 8.290 nan 0.000 0.494 86 V N -0.385 119.229 119.914 -0.499 0.000 2.914 86 V HA 0.651 4.795 4.120 0.039 0.000 0.314 86 V C -0.577 175.393 176.094 -0.207 0.000 1.084 86 V CA -1.327 60.772 62.300 -0.336 0.000 0.963 86 V CB 2.191 33.845 31.823 -0.283 0.000 1.025 86 V HN 0.589 nan 8.190 nan 0.000 0.432 87 D N 2.280 122.601 120.400 -0.131 0.000 2.401 87 D HA 0.117 4.780 4.640 0.039 0.000 0.254 87 D C 1.273 177.563 176.300 -0.016 0.000 1.192 87 D CA 0.689 54.667 54.000 -0.037 0.000 0.885 87 D CB 1.768 42.564 40.800 -0.007 0.000 1.147 87 D HN 0.783 nan 8.370 nan 0.000 0.478 88 T N 3.933 118.509 114.554 0.037 0.000 2.699 88 T HA -0.209 4.164 4.350 0.039 0.000 0.268 88 T C 1.741 176.563 174.700 0.203 0.000 1.036 88 T CA 1.244 63.390 62.100 0.076 0.000 1.147 88 T CB 0.091 69.050 68.868 0.151 0.000 0.862 88 T HN 0.482 nan 8.240 nan 0.000 0.446 89 K N 0.412 120.946 120.400 0.224 0.000 2.031 89 K HA -0.096 4.247 4.320 0.039 0.000 0.205 89 K C 2.434 179.046 176.600 0.020 0.000 1.049 89 K CA 1.694 58.083 56.287 0.170 0.000 0.939 89 K CB -0.085 32.499 32.500 0.139 0.000 0.717 89 K HN 0.505 nan 8.250 nan 0.000 0.438 90 T N -4.147 110.414 114.554 0.012 0.000 3.040 90 T HA 0.216 4.590 4.350 0.039 0.000 0.252 90 T C 1.413 176.088 174.700 -0.043 0.000 1.064 90 T CA 0.628 62.713 62.100 -0.026 0.000 1.110 90 T CB 0.471 69.328 68.868 -0.019 0.000 0.921 90 T HN 0.388 nan 8.240 nan 0.000 0.480 91 G N 2.236 111.007 108.800 -0.049 0.000 2.179 91 G HA2 -0.294 3.689 3.960 0.039 0.000 0.260 91 G HA3 -0.294 3.689 3.960 0.039 0.000 0.260 91 G C -0.049 174.785 174.900 -0.109 0.000 0.977 91 G CA 0.321 45.368 45.100 -0.088 0.000 0.641 91 G HN 1.060 nan 8.290 nan 0.000 0.533 92 E N 0.921 121.070 120.200 -0.086 0.000 2.392 92 E HA 0.361 4.734 4.350 0.039 0.000 0.264 92 E C 0.070 176.584 176.600 -0.143 0.000 1.024 92 E CA -0.360 55.983 56.400 -0.094 0.000 0.903 92 E CB 1.233 30.899 29.700 -0.057 0.000 0.963 92 E HN 0.235 nan 8.360 nan 0.000 0.432 93 V N 5.133 124.950 119.914 -0.161 0.000 2.470 93 V HA -0.028 4.116 4.120 0.039 0.000 0.276 93 V C 0.900 176.857 176.094 -0.229 0.000 1.040 93 V CA -0.338 61.821 62.300 -0.235 0.000 1.008 93 V CB 0.902 32.597 31.823 -0.213 0.000 0.990 93 V HN 0.687 nan 8.190 nan 0.000 0.477 94 L N 5.910 126.910 121.223 -0.371 0.000 2.556 94 L HA 0.434 4.797 4.340 0.039 0.000 0.226 94 L C 0.100 176.811 176.870 -0.264 0.000 1.089 94 L CA 0.856 55.517 54.840 -0.299 0.000 0.864 94 L CB -0.625 41.182 42.059 -0.421 0.000 1.067 94 L HN 0.755 nan 8.230 nan 0.000 0.477 95 F N -2.513 117.228 119.950 -0.349 0.000 2.719 95 F HA 0.698 5.247 4.527 0.037 0.000 0.309 95 F C -0.753 174.868 175.800 -0.299 0.000 1.138 95 F CA -1.430 56.379 58.000 -0.319 0.000 0.943 95 F CB 1.327 40.045 39.000 -0.469 0.000 1.304 95 F HN -0.111 nan 8.300 nan 0.000 0.445 96 E N 1.412 121.595 120.200 -0.029 0.000 2.352 96 E HA 0.547 4.920 4.350 0.039 0.000 0.280 96 E C -1.969 174.494 176.600 -0.227 0.000 0.930 96 E CA -0.984 55.331 56.400 -0.142 0.000 0.765 96 E CB 2.321 31.947 29.700 -0.124 0.000 1.219 96 E HN 0.818 nan 8.360 nan 0.000 0.434 97 R N 2.756 122.975 120.500 -0.469 0.000 2.343 97 R HA 0.207 4.570 4.340 0.039 0.000 0.320 97 R C -0.555 175.573 176.300 -0.288 0.000 0.956 97 R CA -0.512 55.293 56.100 -0.492 0.000 0.836 97 R CB 0.841 30.503 30.300 -1.063 0.000 1.151 97 R HN 0.569 nan 8.270 nan 0.000 0.450 98 E N 4.520 124.625 120.200 -0.158 0.000 2.422 98 E HA 0.152 4.525 4.350 0.039 0.000 0.260 98 E C -2.010 174.530 176.600 -0.101 0.000 1.108 98 E CA -1.776 54.565 56.400 -0.098 0.000 0.943 98 E CB 0.014 29.678 29.700 -0.059 0.000 0.961 98 E HN 0.351 nan 8.360 nan 0.000 0.443 99 P HA 0.023 nan 4.420 nan 0.000 0.266 99 P C -0.748 176.522 177.300 -0.049 0.000 1.195 99 P CA 0.461 63.514 63.100 -0.079 0.000 0.768 99 P CB 0.348 32.005 31.700 -0.071 0.000 0.838 100 I N 5.761 126.309 120.570 -0.038 0.000 2.354 100 I HA 0.213 4.407 4.170 0.039 0.000 0.292 100 I C -1.454 174.654 176.117 -0.014 0.000 0.989 100 I CA -2.321 58.972 61.300 -0.013 0.000 1.188 100 I CB 2.038 40.043 38.000 0.009 0.000 1.342 100 I HN 0.276 nan 8.210 nan 0.000 0.457 101 P HA -0.065 nan 4.420 nan 0.000 0.216 101 P C -0.219 177.078 177.300 -0.005 0.000 1.150 101 P CA 1.383 64.479 63.100 -0.007 0.000 0.837 101 P CB 0.210 31.912 31.700 0.002 0.000 0.786 102 I N -1.727 118.844 120.570 0.001 0.000 2.512 102 I HA 0.601 4.794 4.170 0.039 0.000 0.287 102 I C 0.421 176.532 176.117 -0.011 0.000 1.069 102 I CA -0.223 61.078 61.300 0.001 0.000 1.056 102 I CB 2.031 40.041 38.000 0.016 0.000 1.229 102 I HN -0.124 nan 8.210 nan 0.000 0.429 103 G N 2.842 111.629 108.800 -0.023 0.000 2.634 103 G HA2 0.755 4.738 3.960 0.039 0.000 0.309 103 G HA3 0.755 4.738 3.960 0.039 0.000 0.309 103 G C -1.166 173.711 174.900 -0.039 0.000 1.299 103 G CA -0.249 44.822 45.100 -0.049 0.000 0.798 103 G HN 0.520 nan 8.290 nan 0.000 0.490 104 T N -2.020 112.508 114.554 -0.043 0.000 2.930 104 T HA 0.428 4.801 4.350 0.039 0.000 0.290 104 T C 1.335 176.029 174.700 -0.010 0.000 1.052 104 T CA 0.029 62.119 62.100 -0.017 0.000 1.017 104 T CB 1.855 70.726 68.868 0.004 0.000 1.137 104 T HN 0.644 nan 8.240 nan 0.000 0.511 105 N N 2.275 120.964 118.700 -0.017 0.000 2.061 105 N HA -0.212 4.551 4.740 0.039 0.000 0.193 105 N C 1.131 176.618 175.510 -0.038 0.000 1.030 105 N CA 1.652 54.685 53.050 -0.027 0.000 0.856 105 N CB -1.117 37.347 38.487 -0.038 0.000 1.023 105 N HN 0.594 nan 8.380 nan 0.000 0.424 106 N N 0.413 119.071 118.700 -0.069 0.000 2.216 106 N HA 0.027 4.790 4.740 0.039 0.000 0.183 106 N C 1.810 177.329 175.510 0.015 0.000 1.017 106 N CA 0.826 53.760 53.050 -0.193 0.000 0.861 106 N CB -0.239 37.972 38.487 -0.459 0.000 0.986 106 N HN 0.379 nan 8.380 nan 0.000 0.428 107 M N 0.061 119.756 119.600 0.159 0.000 2.159 107 M HA -0.040 4.464 4.480 0.039 0.000 0.263 107 M C 2.213 178.608 176.300 0.159 0.000 1.063 107 M CA 1.504 56.928 55.300 0.207 0.000 1.110 107 M CB -0.470 32.117 32.600 -0.022 0.000 1.374 107 M HN 0.138 nan 8.290 nan 0.000 0.411 108 G N -0.177 108.671 108.800 0.080 0.000 2.418 108 G HA2 -0.254 3.729 3.960 0.039 0.000 0.217 108 G HA3 -0.254 3.729 3.960 0.039 0.000 0.217 108 G C 1.353 176.258 174.900 0.008 0.000 1.158 108 G CA 1.213 46.364 45.100 0.086 0.000 0.771 108 G HN 0.409 nan 8.290 nan 0.000 0.545 109 E N -0.202 120.006 120.200 0.014 0.000 2.106 109 E HA -0.063 4.311 4.350 0.039 0.000 0.192 109 E C 1.949 178.540 176.600 -0.016 0.000 0.984 109 E CA 0.453 56.837 56.400 -0.025 0.000 0.806 109 E CB -0.444 29.237 29.700 -0.032 0.000 0.750 109 E HN 0.324 nan 8.360 nan 0.000 0.458 110 F N 0.828 120.746 119.950 -0.054 0.000 2.069 110 F HA -0.171 4.387 4.527 0.052 0.000 0.298 110 F C 1.728 177.480 175.800 -0.081 0.000 1.113 110 F CA 1.618 59.635 58.000 0.028 0.000 1.214 110 F CB -0.373 38.779 39.000 0.253 0.000 0.978 110 F HN 0.048 nan 8.300 nan 0.000 0.474 111 L N -0.180 120.929 121.223 -0.189 0.000 2.131 111 L HA -0.212 4.151 4.340 0.039 0.000 0.210 111 L C 2.752 179.172 176.870 -0.750 0.000 1.092 111 L CA 1.114 55.695 54.840 -0.430 0.000 0.759 111 L CB -1.226 40.693 42.059 -0.234 0.000 0.903 111 L HN 0.286 nan 8.230 nan 0.000 0.435 112 A N 0.292 122.609 122.820 -0.838 0.000 1.898 112 A HA -0.136 4.207 4.320 0.039 0.000 0.216 112 A C 2.201 179.617 177.584 -0.280 0.000 1.181 112 A CA 1.311 52.897 52.037 -0.752 0.000 0.620 112 A CB -0.509 18.276 19.000 -0.359 0.000 0.819 112 A HN 0.343 nan 8.150 nan 0.000 0.442 113 I N -0.393 120.020 120.570 -0.261 0.000 2.252 113 I HA -0.177 4.016 4.170 0.039 0.000 0.245 113 I C 2.245 178.181 176.117 -0.301 0.000 1.102 113 I CA 1.021 62.209 61.300 -0.188 0.000 1.385 113 I CB -0.287 37.634 38.000 -0.132 0.000 1.064 113 I HN 0.138 nan 8.210 nan 0.000 0.414 114 V N 0.147 119.779 119.914 -0.470 0.000 2.453 114 V HA -0.298 3.845 4.120 0.039 0.000 0.247 114 V C 2.394 178.133 176.094 -0.593 0.000 1.048 114 V CA 1.949 63.912 62.300 -0.563 0.000 1.049 114 V CB -0.991 30.447 31.823 -0.641 0.000 0.672 114 V HN 0.458 nan 8.190 nan 0.000 0.457 115 H N 0.585 119.297 119.070 -0.597 0.000 2.319 115 H HA -0.169 4.410 4.556 0.038 0.000 0.297 115 H C 2.296 177.211 175.328 -0.687 0.000 1.097 115 H CA 1.864 57.513 56.048 -0.665 0.000 1.285 115 H CB -0.348 29.017 29.762 -0.662 0.000 1.368 115 H HN 0.422 nan 8.280 nan 0.000 0.495 116 G N 0.375 109.033 108.800 -0.236 0.000 2.459 116 G HA2 -0.265 3.718 3.960 0.039 0.000 0.217 116 G HA3 -0.265 3.718 3.960 0.039 0.000 0.217 116 G C 1.715 176.582 174.900 -0.054 0.000 1.183 116 G CA 1.031 46.152 45.100 0.035 0.000 0.776 116 G HN 0.357 nan 8.290 nan 0.000 0.552 117 L N -0.284 120.792 121.223 -0.245 0.000 2.013 117 L HA -0.132 4.232 4.340 0.039 0.000 0.212 117 L C 3.234 179.885 176.870 -0.365 0.000 1.073 117 L CA 1.448 56.089 54.840 -0.331 0.000 0.753 117 L CB -0.337 41.370 42.059 -0.586 0.000 0.890 117 L HN 0.177 nan 8.230 nan 0.000 0.432 118 R N -1.438 118.675 120.500 -0.645 0.000 2.075 118 R HA -0.194 4.170 4.340 0.039 0.000 0.232 118 R C 2.306 178.445 176.300 -0.268 0.000 1.126 118 R CA 1.540 57.251 56.100 -0.648 0.000 0.963 118 R CB -0.555 29.146 30.300 -0.999 0.000 0.858 118 R HN 0.261 nan 8.270 nan 0.000 0.435 119 Y N 1.614 121.732 120.300 -0.303 0.000 2.128 119 Y HA -0.236 4.337 4.550 0.039 0.000 0.284 119 Y C 1.891 177.773 175.900 -0.030 0.000 1.154 119 Y CA 1.620 59.651 58.100 -0.116 0.000 1.149 119 Y CB -0.150 38.296 38.460 -0.023 0.000 0.976 119 Y HN -0.038 nan 8.280 nan 0.000 0.505 120 L N -0.131 121.150 121.223 0.097 0.000 2.109 120 L HA -0.155 4.208 4.340 0.039 0.000 0.207 120 L C 2.463 179.332 176.870 -0.003 0.000 1.086 120 L CA 1.566 56.440 54.840 0.056 0.000 0.760 120 L CB -0.541 41.595 42.059 0.129 0.000 0.910 120 L HN 0.104 nan 8.230 nan 0.000 0.437 121 K N 0.902 121.312 120.400 0.017 0.000 2.063 121 K HA -0.223 4.120 4.320 0.039 0.000 0.208 121 K C 1.861 178.470 176.600 0.015 0.000 1.048 121 K CA 1.584 57.910 56.287 0.064 0.000 0.928 121 K CB -0.071 32.520 32.500 0.153 0.000 0.713 121 K HN 0.221 nan 8.250 nan 0.000 0.442 122 E N -0.199 119.969 120.200 -0.053 0.000 2.070 122 E HA -0.186 4.187 4.350 0.039 0.000 0.197 122 E C 2.002 178.552 176.600 -0.084 0.000 1.004 122 E CA 1.478 57.832 56.400 -0.077 0.000 0.805 122 E CB -0.027 29.587 29.700 -0.144 0.000 0.744 122 E HN 0.230 nan 8.360 nan 0.000 0.451 123 R N -0.066 120.352 120.500 -0.137 0.000 2.313 123 R HA -0.003 4.360 4.340 0.039 0.000 0.199 123 R C 0.726 176.996 176.300 -0.050 0.000 0.958 123 R CA 0.562 56.586 56.100 -0.128 0.000 1.047 123 R CB 0.104 30.264 30.300 -0.233 0.000 0.955 123 R HN 0.134 nan 8.270 nan 0.000 0.481 124 N N -0.485 118.206 118.700 -0.015 0.000 2.936 124 N HA -0.205 4.558 4.740 0.039 0.000 0.236 124 N C -0.445 175.083 175.510 0.030 0.000 0.930 124 N CA 1.169 54.229 53.050 0.017 0.000 0.966 124 N CB -1.437 37.056 38.487 0.011 0.000 1.090 124 N HN 0.174 nan 8.380 nan 0.000 0.592 125 S N -0.215 115.501 115.700 0.026 0.000 2.572 125 S HA 0.277 4.770 4.470 0.039 0.000 0.279 125 S C 1.140 175.778 174.600 0.064 0.000 1.341 125 S CA -0.195 58.031 58.200 0.044 0.000 1.043 125 S CB 0.739 63.969 63.200 0.050 0.000 0.887 125 S HN 0.276 nan 8.310 nan 0.000 0.516 126 R N 2.170 122.707 120.500 0.062 0.000 2.334 126 R HA 0.183 4.546 4.340 0.039 0.000 0.216 126 R C -0.001 176.338 176.300 0.064 0.000 0.905 126 R CA 0.060 56.198 56.100 0.063 0.000 1.064 126 R CB -0.173 30.157 30.300 0.051 0.000 1.046 126 R HN 0.630 nan 8.270 nan 0.000 0.508 127 K N 2.515 122.959 120.400 0.073 0.000 2.448 127 K HA 0.069 4.413 4.320 0.039 0.000 0.278 127 K C -2.107 174.526 176.600 0.056 0.000 1.009 127 K CA -1.090 55.241 56.287 0.072 0.000 0.995 127 K CB 0.190 32.748 32.500 0.096 0.000 0.917 127 K HN -0.027 nan 8.250 nan 0.000 0.481 128 P HA 0.216 nan 4.420 nan 0.000 0.277 128 P C -0.421 176.847 177.300 -0.053 0.000 1.271 128 P CA -0.268 62.805 63.100 -0.046 0.000 0.795 128 P CB 0.721 32.325 31.700 -0.159 0.000 1.101 129 I N 0.175 120.697 120.570 -0.079 0.000 2.441 129 I HA 0.311 4.504 4.170 0.039 0.000 0.295 129 I C -0.347 175.705 176.117 -0.109 0.000 0.994 129 I CA -0.855 60.425 61.300 -0.033 0.000 1.144 129 I CB 1.174 39.187 38.000 0.022 0.000 1.314 129 I HN 0.255 nan 8.210 nan 0.000 0.445 130 Y N 3.761 124.114 120.300 0.089 0.000 2.360 130 Y HA 0.479 5.052 4.550 0.038 0.000 0.337 130 Y C 0.319 176.270 175.900 0.086 0.000 1.039 130 Y CA -0.208 57.982 58.100 0.150 0.000 1.109 130 Y CB 2.095 40.709 38.460 0.258 0.000 1.201 130 Y HN 0.441 nan 8.280 nan 0.000 0.458 131 S N 1.571 117.453 115.700 0.303 0.000 2.548 131 S HA 0.258 4.751 4.470 0.039 0.000 0.286 131 S C -0.036 174.699 174.600 0.226 0.000 1.098 131 S CA -0.944 57.363 58.200 0.179 0.000 0.930 131 S CB 0.616 63.874 63.200 0.098 0.000 1.070 131 S HN 0.780 nan 8.310 nan 0.000 0.480 132 N N 1.890 120.684 118.700 0.157 0.000 2.322 132 N HA 0.094 4.858 4.740 0.039 0.000 0.194 132 N C -0.092 175.460 175.510 0.069 0.000 1.126 132 N CA -0.139 53.009 53.050 0.163 0.000 0.845 132 N CB 0.400 38.982 38.487 0.158 0.000 0.976 132 N HN 0.241 nan 8.380 nan 0.000 0.475 133 S N 0.229 115.949 115.700 0.034 0.000 2.423 133 S HA 0.117 4.610 4.470 0.039 0.000 0.317 133 S C 0.910 175.483 174.600 -0.045 0.000 1.065 133 S CA -0.731 57.450 58.200 -0.031 0.000 1.111 133 S CB 0.845 64.002 63.200 -0.072 0.000 0.968 133 S HN 0.376 nan 8.310 nan 0.000 0.474 134 Q N 3.320 123.090 119.800 -0.050 0.000 2.112 134 Q HA -0.174 4.190 4.340 0.039 0.000 0.206 134 Q C 1.894 177.833 176.000 -0.101 0.000 0.987 134 Q CA 2.492 58.266 55.803 -0.049 0.000 0.858 134 Q CB -0.415 28.296 28.738 -0.044 0.000 0.905 134 Q HN 0.914 nan 8.270 nan 0.000 0.420 135 T N -2.321 112.109 114.554 -0.206 0.000 2.896 135 T HA 0.100 4.474 4.350 0.039 0.000 0.263 135 T C 1.831 176.198 174.700 -0.555 0.000 1.050 135 T CA 0.950 62.811 62.100 -0.399 0.000 1.140 135 T CB -0.306 68.216 68.868 -0.578 0.000 0.877 135 T HN 0.351 nan 8.240 nan 0.000 0.457 136 A N 1.279 123.851 122.820 -0.413 0.000 1.969 136 A HA 0.181 4.525 4.320 0.039 0.000 0.218 136 A C 2.357 179.979 177.584 0.064 0.000 1.169 136 A CA 1.231 53.150 52.037 -0.197 0.000 0.635 136 A CB -0.797 18.158 19.000 -0.074 0.000 0.810 136 A HN 0.620 nan 8.150 nan 0.000 0.445 137 I N -0.508 120.076 120.570 0.024 0.000 2.226 137 I HA -0.262 3.932 4.170 0.039 0.000 0.245 137 I C 2.531 178.735 176.117 0.145 0.000 1.100 137 I CA 1.847 63.205 61.300 0.096 0.000 1.374 137 I CB -0.206 37.837 38.000 0.071 0.000 1.057 137 I HN 0.371 nan 8.210 nan 0.000 0.413 138 K N 0.320 120.783 120.400 0.105 0.000 2.097 138 K HA -0.213 4.131 4.320 0.039 0.000 0.206 138 K C 2.119 178.919 176.600 0.332 0.000 1.049 138 K CA 1.454 57.846 56.287 0.175 0.000 0.933 138 K CB -0.129 32.454 32.500 0.138 0.000 0.717 138 K HN 0.200 nan 8.250 nan 0.000 0.442 139 W N 0.814 122.185 121.300 0.119 0.000 2.358 139 W HA -0.133 4.534 4.660 0.012 0.000 0.303 139 W C 2.096 178.778 176.519 0.271 0.000 1.208 139 W CA 0.418 57.827 57.345 0.107 0.000 1.274 139 W CB -1.039 28.411 29.460 -0.017 0.000 1.138 139 W HN -0.102 nan 8.180 nan 0.000 0.515 140 V N 0.543 120.823 119.914 0.610 0.000 2.343 140 V HA -0.286 3.857 4.120 0.039 0.000 0.247 140 V C 2.249 178.563 176.094 0.366 0.000 1.051 140 V CA 2.056 64.653 62.300 0.495 0.000 1.036 140 V CB -0.782 31.215 31.823 0.290 0.000 0.654 140 V HN -0.032 nan 8.190 nan 0.000 0.451 141 K N 0.236 120.812 120.400 0.294 0.000 2.097 141 K HA -0.126 4.217 4.320 0.039 0.000 0.206 141 K C 1.677 178.397 176.600 0.200 0.000 1.049 141 K CA 1.336 57.759 56.287 0.226 0.000 0.933 141 K CB -0.379 32.225 32.500 0.173 0.000 0.717 141 K HN 0.432 nan 8.250 nan 0.000 0.442 142 D N 0.267 120.796 120.400 0.214 0.000 2.355 142 D HA -0.015 4.648 4.640 0.039 0.000 0.218 142 D C -0.142 176.251 176.300 0.155 0.000 1.004 142 D CA 0.329 54.424 54.000 0.159 0.000 0.880 142 D CB 0.204 41.086 40.800 0.137 0.000 0.911 142 D HN 0.109 nan 8.370 nan 0.000 0.528 143 K N -0.632 119.907 120.400 0.230 0.000 3.088 143 K HA -0.248 4.096 4.320 0.039 0.000 0.273 143 K C -0.025 176.665 176.600 0.149 0.000 1.111 143 K CA 0.598 57.029 56.287 0.239 0.000 0.803 143 K CB -0.956 31.654 32.500 0.185 0.000 1.226 143 K HN 0.022 nan 8.250 nan 0.000 0.485 144 K N 0.337 120.773 120.400 0.060 0.000 2.581 144 K HA 0.500 4.843 4.320 0.039 0.000 0.249 144 K C -1.394 174.906 176.600 -0.499 0.000 0.966 144 K CA -0.124 56.077 56.287 -0.143 0.000 0.811 144 K CB 1.717 34.147 32.500 -0.117 0.000 1.223 144 K HN 0.140 nan 8.250 nan 0.000 0.438 145 A N 5.067 127.394 122.820 -0.822 0.000 2.415 145 A HA 0.266 4.610 4.320 0.039 0.000 0.309 145 A C -0.309 176.350 177.584 -1.543 0.000 1.356 145 A CA -0.353 50.703 52.037 -1.634 0.000 0.998 145 A CB -0.132 17.951 19.000 -1.528 0.000 1.145 145 A HN 0.665 nan 8.150 nan 0.000 0.545 146 K N 2.332 121.565 120.400 -1.945 0.000 3.006 146 K HA 0.094 4.437 4.320 0.039 0.000 0.265 146 K C 0.381 176.697 176.600 -0.473 0.000 1.279 146 K CA 0.021 55.826 56.287 -0.804 0.000 1.229 146 K CB 0.042 32.334 32.500 -0.347 0.000 1.555 146 K HN 0.585 nan 8.250 nan 0.000 0.300 147 S N 0.616 116.016 115.700 -0.500 0.000 2.580 147 S HA 0.049 4.542 4.470 0.039 0.000 0.274 147 S C 1.388 176.083 174.600 0.158 0.000 1.329 147 S CA -0.446 57.719 58.200 -0.058 0.000 1.036 147 S CB 0.883 63.959 63.200 -0.206 0.000 0.919 147 S HN 0.555 nan 8.310 nan 0.000 0.515 148 T N 2.859 117.520 114.554 0.178 0.000 3.107 148 T HA 0.183 4.556 4.350 0.039 0.000 0.249 148 T C 0.587 175.412 174.700 0.209 0.000 1.096 148 T CA -0.312 61.888 62.100 0.166 0.000 1.012 148 T CB -0.273 68.668 68.868 0.121 0.000 0.977 148 T HN 0.405 nan 8.240 nan 0.000 0.527 149 L N 3.223 124.599 121.223 0.254 0.000 2.559 149 L HA 0.248 4.611 4.340 0.039 0.000 0.274 149 L C 0.508 177.645 176.870 0.445 0.000 1.205 149 L CA -0.102 54.903 54.840 0.274 0.000 0.907 149 L CB 0.293 42.423 42.059 0.119 0.000 1.153 149 L HN 0.152 nan 8.230 nan 0.000 0.490 150 V N 7.406 127.480 119.914 0.266 0.000 2.843 150 V HA -0.053 4.090 4.120 0.039 0.000 0.305 150 V C 0.752 177.011 176.094 0.276 0.000 1.120 150 V CA 0.253 62.671 62.300 0.196 0.000 1.254 150 V CB 0.082 31.974 31.823 0.115 0.000 0.901 150 V HN 0.803 nan 8.190 nan 0.000 0.503 151 R N 5.413 125.943 120.500 0.050 0.000 2.230 151 R HA 0.388 4.751 4.340 0.039 0.000 0.337 151 R C -0.336 175.968 176.300 0.007 0.000 1.063 151 R CA -0.260 55.802 56.100 -0.063 0.000 0.935 151 R CB 0.355 30.440 30.300 -0.358 0.000 1.121 151 R HN 0.975 nan 8.270 nan 0.000 0.486 152 N N -0.596 118.151 118.700 0.080 0.000 3.418 152 N HA -0.022 4.741 4.740 0.039 0.000 0.316 152 N C 0.348 175.900 175.510 0.070 0.000 1.601 152 N CA -0.876 52.206 53.050 0.054 0.000 0.805 152 N CB 0.398 38.916 38.487 0.051 0.000 1.873 152 N HN 0.237 nan 8.380 nan 0.000 0.615 153 E N -0.480 119.750 120.200 0.052 0.000 2.106 153 E HA -0.168 4.206 4.350 0.039 0.000 0.192 153 E C 0.288 176.926 176.600 0.063 0.000 0.984 153 E CA 1.312 57.743 56.400 0.051 0.000 0.806 153 E CB 0.068 29.790 29.700 0.036 0.000 0.750 153 E HN 0.559 nan 8.360 nan 0.000 0.458 154 E N -0.505 119.733 120.200 0.064 0.000 2.285 154 E HA -0.076 4.298 4.350 0.039 0.000 0.194 154 E C 1.711 178.359 176.600 0.081 0.000 0.997 154 E CA 1.472 57.908 56.400 0.061 0.000 0.845 154 E CB 0.141 29.870 29.700 0.049 0.000 0.782 154 E HN 0.367 nan 8.360 nan 0.000 0.491 155 T N -3.291 111.338 114.554 0.125 0.000 3.069 155 T HA 0.405 4.778 4.350 0.039 0.000 0.252 155 T C 1.805 176.647 174.700 0.238 0.000 1.053 155 T CA 0.283 62.486 62.100 0.172 0.000 0.964 155 T CB 0.412 69.440 68.868 0.266 0.000 1.005 155 T HN 0.066 nan 8.240 nan 0.000 0.532 156 A N 1.883 124.813 122.820 0.184 0.000 1.948 156 A HA 0.040 4.383 4.320 0.039 0.000 0.220 156 A C 2.171 179.861 177.584 0.177 0.000 1.177 156 A CA 1.697 53.844 52.037 0.183 0.000 0.636 156 A CB -0.800 18.265 19.000 0.108 0.000 0.815 156 A HN 0.516 nan 8.150 nan 0.000 0.449 157 L N -0.691 120.605 121.223 0.122 0.000 2.027 157 L HA -0.017 4.347 4.340 0.039 0.000 0.206 157 L C 2.199 179.131 176.870 0.102 0.000 1.074 157 L CA 2.065 56.964 54.840 0.099 0.000 0.745 157 L CB -0.542 41.558 42.059 0.067 0.000 0.898 157 L HN 0.358 nan 8.230 nan 0.000 0.433 158 I N -1.404 119.206 120.570 0.067 0.000 2.226 158 I HA -0.285 3.908 4.170 0.039 0.000 0.245 158 I C 2.056 178.171 176.117 -0.003 0.000 1.100 158 I CA 1.587 62.886 61.300 -0.002 0.000 1.374 158 I CB -0.211 37.734 38.000 -0.092 0.000 1.057 158 I HN 0.368 nan 8.210 nan 0.000 0.413 159 W N 0.981 122.314 121.300 0.055 0.000 2.363 159 W HA -0.202 4.471 4.660 0.021 0.000 0.296 159 W C 2.687 179.235 176.519 0.049 0.000 1.212 159 W CA 1.381 58.751 57.345 0.041 0.000 1.260 159 W CB -0.165 29.307 29.460 0.020 0.000 1.131 159 W HN 0.021 nan 8.180 nan 0.000 0.530 160 K N 0.545 121.115 120.400 0.284 0.000 2.057 160 K HA -0.202 4.141 4.320 0.039 0.000 0.207 160 K C 1.798 178.500 176.600 0.170 0.000 1.049 160 K CA 1.499 57.902 56.287 0.193 0.000 0.931 160 K CB -0.496 32.085 32.500 0.136 0.000 0.714 160 K HN 0.184 nan 8.250 nan 0.000 0.440 161 L N 0.437 121.748 121.223 0.146 0.000 2.046 161 L HA -0.170 4.193 4.340 0.039 0.000 0.208 161 L C 2.408 179.375 176.870 0.161 0.000 1.077 161 L CA 0.788 55.703 54.840 0.125 0.000 0.747 161 L CB -0.385 41.739 42.059 0.108 0.000 0.896 161 L HN 0.036 nan 8.230 nan 0.000 0.432 162 V N -0.160 119.867 119.914 0.189 0.000 2.295 162 V HA -0.286 3.857 4.120 0.039 0.000 0.246 162 V C 2.127 178.412 176.094 0.319 0.000 1.049 162 V CA 1.917 64.383 62.300 0.276 0.000 1.024 162 V CB -0.507 31.362 31.823 0.076 0.000 0.648 162 V HN 0.430 nan 8.190 nan 0.000 0.447 163 D N -0.172 120.404 120.400 0.294 0.000 2.144 163 D HA -0.165 4.498 4.640 0.039 0.000 0.199 163 D C 2.213 178.637 176.300 0.207 0.000 0.984 163 D CA 1.279 55.424 54.000 0.242 0.000 0.834 163 D CB -0.140 40.780 40.800 0.201 0.000 0.955 163 D HN 0.557 nan 8.370 nan 0.000 0.465 164 E N 0.187 120.499 120.200 0.187 0.000 2.216 164 E HA 0.014 4.387 4.350 0.039 0.000 0.192 164 E C 2.036 178.753 176.600 0.194 0.000 0.988 164 E CA 0.557 57.056 56.400 0.165 0.000 0.834 164 E CB 0.096 29.870 29.700 0.123 0.000 0.772 164 E HN 0.169 nan 8.360 nan 0.000 0.479 165 A N 1.396 124.331 122.820 0.191 0.000 1.898 165 A HA -0.222 4.121 4.320 0.039 0.000 0.216 165 A C 1.890 179.647 177.584 0.288 0.000 1.181 165 A CA 1.322 53.449 52.037 0.149 0.000 0.620 165 A CB -0.302 18.721 19.000 0.037 0.000 0.819 165 A HN 0.132 nan 8.150 nan 0.000 0.442 166 E N -0.727 119.698 120.200 0.376 0.000 2.077 166 E HA -0.226 4.147 4.350 0.039 0.000 0.193 166 E C 2.042 178.801 176.600 0.266 0.000 0.989 166 E CA 1.311 57.925 56.400 0.358 0.000 0.800 166 E CB -0.102 29.753 29.700 0.259 0.000 0.746 166 E HN 0.711 nan 8.360 nan 0.000 0.452 167 E N 0.421 120.758 120.200 0.228 0.000 2.085 167 E HA -0.229 4.144 4.350 0.039 0.000 0.194 167 E C 1.607 178.342 176.600 0.224 0.000 0.994 167 E CA 1.472 57.981 56.400 0.181 0.000 0.801 167 E CB -0.384 29.410 29.700 0.157 0.000 0.743 167 E HN 0.370 nan 8.360 nan 0.000 0.453 168 W N 0.717 122.086 121.300 0.116 0.000 2.333 168 W HA -0.205 4.477 4.660 0.036 0.000 0.316 168 W C 1.944 178.590 176.519 0.212 0.000 1.215 168 W CA 2.222 59.657 57.345 0.149 0.000 1.278 168 W CB -0.480 28.966 29.460 -0.024 0.000 1.154 168 W HN 0.132 nan 8.180 nan 0.000 0.486 169 L N 0.338 121.831 121.223 0.451 0.000 2.043 169 L HA -0.293 4.070 4.340 0.039 0.000 0.212 169 L C 1.609 178.562 176.870 0.138 0.000 1.075 169 L CA 2.038 57.083 54.840 0.341 0.000 0.752 169 L CB -1.005 41.279 42.059 0.376 0.000 0.891 169 L HN 0.071 nan 8.230 nan 0.000 0.432 170 N N -1.545 117.221 118.700 0.110 0.000 2.461 170 N HA -0.070 4.693 4.740 0.039 0.000 0.188 170 N C 0.952 176.430 175.510 -0.054 0.000 1.134 170 N CA 0.964 54.038 53.050 0.040 0.000 0.878 170 N CB 0.256 38.776 38.487 0.054 0.000 0.972 170 N HN 0.385 nan 8.380 nan 0.000 0.456 171 T N -4.216 110.257 114.554 -0.136 0.000 3.111 171 T HA 0.239 4.613 4.350 0.039 0.000 0.284 171 T C -0.178 174.122 174.700 -0.666 0.000 0.983 171 T CA -0.260 61.651 62.100 -0.314 0.000 0.900 171 T CB 0.018 68.718 68.868 -0.281 0.000 1.132 171 T HN 0.009 nan 8.240 nan 0.000 0.531 172 H N 1.344 120.115 119.070 -0.498 0.000 2.895 172 H HA 0.626 5.205 4.556 0.038 0.000 0.373 172 H C -0.198 174.962 175.328 -0.280 0.000 1.174 172 H CA -0.566 55.142 56.048 -0.567 0.000 1.144 172 H CB 1.949 30.931 29.762 -1.300 0.000 1.793 172 H HN 0.226 nan 8.280 nan 0.000 0.551 173 T N 0.086 114.625 114.554 -0.025 0.000 2.907 173 T HA 0.593 4.966 4.350 0.039 0.000 0.284 173 T C -0.869 173.955 174.700 0.207 0.000 1.004 173 T CA -0.537 61.584 62.100 0.035 0.000 1.063 173 T CB 0.566 69.428 68.868 -0.009 0.000 0.992 173 T HN 0.642 nan 8.240 nan 0.000 0.483 174 Y N -0.656 119.680 120.300 0.060 0.000 2.656 174 Y HA 0.690 5.263 4.550 0.037 0.000 0.334 174 Y C -0.022 175.925 175.900 0.079 0.000 1.179 174 Y CA -1.135 57.029 58.100 0.107 0.000 1.050 174 Y CB 1.456 40.036 38.460 0.201 0.000 1.308 174 Y HN 0.632 nan 8.280 nan 0.000 0.456 175 E N 0.033 120.325 120.200 0.154 0.000 2.641 175 E HA 0.215 4.588 4.350 0.039 0.000 0.224 175 E C -0.582 176.101 176.600 0.139 0.000 0.951 175 E CA -0.071 56.354 56.400 0.041 0.000 1.102 175 E CB 0.657 30.377 29.700 0.033 0.000 1.091 175 E HN 0.737 nan 8.360 nan 0.000 0.507 176 T N 3.994 118.733 114.554 0.308 0.000 2.750 176 T HA 0.009 4.382 4.350 0.039 0.000 0.277 176 T C -2.450 172.375 174.700 0.209 0.000 0.996 176 T CA -0.565 61.683 62.100 0.247 0.000 1.195 176 T CB 0.278 69.297 68.868 0.251 0.000 0.963 176 T HN 0.040 nan 8.240 nan 0.000 0.516 177 P HA 0.236 nan 4.420 nan 0.000 0.268 177 P C -0.367 176.955 177.300 0.037 0.000 1.204 177 P CA -0.133 63.000 63.100 0.055 0.000 0.768 177 P CB 0.368 32.066 31.700 -0.004 0.000 0.842 178 I N 4.058 124.664 120.570 0.061 0.000 2.355 178 I HA 0.312 4.506 4.170 0.039 0.000 0.288 178 I C -0.081 176.042 176.117 0.011 0.000 0.999 178 I CA -0.423 60.901 61.300 0.040 0.000 1.163 178 I CB 0.694 38.758 38.000 0.106 0.000 1.316 178 I HN 0.075 nan 8.210 nan 0.000 0.454 179 L N 6.111 127.301 121.223 -0.056 0.000 2.342 179 L HA 0.503 4.866 4.340 0.039 0.000 0.271 179 L C 0.072 177.061 176.870 0.198 0.000 1.008 179 L CA -1.018 53.812 54.840 -0.017 0.000 0.818 179 L CB 1.976 43.856 42.059 -0.297 0.000 1.296 179 L HN 0.443 nan 8.230 nan 0.000 0.427 180 K N 2.807 123.345 120.400 0.230 0.000 2.316 180 K HA 0.068 4.411 4.320 0.039 0.000 0.289 180 K C -0.731 176.086 176.600 0.362 0.000 1.070 180 K CA -0.318 56.114 56.287 0.242 0.000 0.928 180 K CB 0.799 33.354 32.500 0.091 0.000 1.039 180 K HN 0.524 nan 8.250 nan 0.000 0.480 181 W N 5.844 127.292 121.300 0.246 0.000 2.368 181 W HA 0.034 4.715 4.660 0.036 0.000 0.316 181 W C -0.464 175.951 176.519 -0.173 0.000 1.375 181 W CA -0.138 57.290 57.345 0.139 0.000 1.261 181 W CB 0.652 30.175 29.460 0.105 0.000 1.298 181 W HN 0.447 nan 8.180 nan 0.000 0.539 182 Q N 5.219 124.297 119.800 -1.204 0.000 2.566 182 Q HA 0.042 4.405 4.340 0.039 0.000 0.221 182 Q C 1.296 176.755 176.000 -0.902 0.000 1.195 182 Q CA -0.018 55.091 55.803 -1.157 0.000 0.967 182 Q CB 0.735 28.427 28.738 -1.744 0.000 1.337 182 Q HN 0.479 nan 8.270 nan 0.000 0.553 183 T N 1.198 115.576 114.554 -0.293 0.000 2.737 183 T HA -0.227 4.146 4.350 0.039 0.000 0.269 183 T C 1.318 175.955 174.700 -0.105 0.000 1.040 183 T CA 2.144 64.237 62.100 -0.012 0.000 1.142 183 T CB -0.111 68.823 68.868 0.112 0.000 0.861 183 T HN 0.753 nan 8.240 nan 0.000 0.456 184 D N 0.152 120.438 120.400 -0.191 0.000 2.348 184 D HA -0.036 4.627 4.640 0.039 0.000 0.216 184 D C 1.827 178.022 176.300 -0.176 0.000 0.970 184 D CA 0.853 54.766 54.000 -0.144 0.000 0.889 184 D CB 0.025 40.742 40.800 -0.139 0.000 0.912 184 D HN 0.209 nan 8.370 nan 0.000 0.524 185 K N -1.376 118.827 120.400 -0.329 0.000 2.436 185 K HA 0.193 4.536 4.320 0.039 0.000 0.198 185 K C 0.169 176.763 176.600 -0.009 0.000 1.174 185 K CA -0.025 56.112 56.287 -0.249 0.000 0.951 185 K CB 0.455 32.685 32.500 -0.450 0.000 1.040 185 K HN 0.145 nan 8.250 nan 0.000 0.536 186 W N 1.083 122.246 121.300 -0.228 0.000 2.862 186 W HA 0.496 5.180 4.660 0.040 0.000 0.376 186 W C 0.408 176.982 176.519 0.092 0.000 1.028 186 W CA -0.005 57.214 57.345 -0.211 0.000 1.757 186 W CB -0.438 28.566 29.460 -0.760 0.000 1.128 186 W HN 0.136 nan 8.180 nan 0.000 0.566 187 G N 1.543 110.520 108.800 0.294 0.000 2.760 187 G HA2 -0.227 3.756 3.960 0.039 0.000 0.246 187 G HA3 -0.227 3.756 3.960 0.039 0.000 0.246 187 G C -0.143 175.006 174.900 0.415 0.000 1.359 187 G CA -1.005 44.270 45.100 0.293 0.000 0.861 187 G HN -0.100 nan 8.290 nan 0.000 0.541 188 E N -0.670 119.681 120.200 0.251 0.000 2.481 188 E HA 0.176 4.549 4.350 0.039 0.000 0.263 188 E C 1.173 177.807 176.600 0.056 0.000 0.992 188 E CA -0.166 56.333 56.400 0.164 0.000 0.938 188 E CB 0.735 30.468 29.700 0.055 0.000 0.933 188 E HN 0.720 nan 8.360 nan 0.000 0.453 189 I N 2.331 122.769 120.570 -0.218 0.000 2.815 189 I HA -0.176 4.017 4.170 0.039 0.000 0.291 189 I C 1.561 177.385 176.117 -0.488 0.000 1.209 189 I CA 0.445 61.258 61.300 -0.812 0.000 1.431 189 I CB 0.538 38.120 38.000 -0.698 0.000 1.351 189 I HN 0.461 nan 8.210 nan 0.000 0.585 190 K N 4.971 125.037 120.400 -0.557 0.000 2.147 190 K HA -0.090 4.253 4.320 0.039 0.000 0.205 190 K C 1.584 178.014 176.600 -0.284 0.000 1.049 190 K CA 1.495 57.597 56.287 -0.309 0.000 0.936 190 K CB -0.087 32.264 32.500 -0.247 0.000 0.722 190 K HN 0.826 nan 8.250 nan 0.000 0.446 191 A N 1.002 123.630 122.820 -0.320 0.000 2.255 191 A HA -0.071 4.272 4.320 0.039 0.000 0.206 191 A C 0.166 177.567 177.584 -0.305 0.000 1.193 191 A CA 0.285 52.131 52.037 -0.317 0.000 0.794 191 A CB -0.298 18.541 19.000 -0.268 0.000 0.794 191 A HN 0.226 nan 8.150 nan 0.000 0.481 192 D N -1.545 118.714 120.400 -0.234 0.000 2.389 192 D HA 0.152 4.815 4.640 0.039 0.000 0.247 192 D C 0.433 176.634 176.300 -0.165 0.000 1.128 192 D CA 0.128 54.053 54.000 -0.124 0.000 0.884 192 D CB 0.415 41.173 40.800 -0.071 0.000 1.194 192 D HN 0.376 nan 8.370 nan 0.000 0.441 193 Y N 1.466 121.731 120.300 -0.059 0.000 2.138 193 Y HA 0.095 4.668 4.550 0.039 0.000 0.286 193 Y C 2.173 178.050 175.900 -0.039 0.000 1.115 193 Y CA 1.578 59.648 58.100 -0.050 0.000 1.105 193 Y CB 0.327 38.763 38.460 -0.041 0.000 1.004 193 Y HN 0.637 nan 8.280 nan 0.000 0.494 194 G N -1.320 107.563 108.800 0.139 0.000 4.589 194 G HA2 0.233 4.216 3.960 0.039 0.000 0.218 194 G HA3 0.233 4.216 3.960 0.039 0.000 0.218 194 G C -0.338 174.599 174.900 0.061 0.000 0.678 194 G CA 0.005 45.182 45.100 0.129 0.000 0.859 194 G HN 0.400 nan 8.290 nan 0.000 0.650 195 R N 0.000 120.528 120.500 0.047 0.000 2.786 195 R HA 0.000 4.363 4.340 0.039 0.000 0.208 195 R CA 0.000 56.117 56.100 0.028 0.000 0.921 195 R CB 0.000 30.313 30.300 0.021 0.000 0.687 195 R HN 0.000 nan 8.270 nan 0.000 0.535