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 1zbl_1_A DATA FIRST_RESID 61 DATA SEQUENCE EEIIWESLSV DVGSQGNPGI VEYKGVDTKT GEVLFEREPI PIGTNNMGEF DATA SEQUENCE LAIVHGLRYL KERNSRKPIY SDSQTAIKWV KDKKAKSTLV RNEETALIWK DATA SEQUENCE LVDEAEEWLN THTYETPILK WQTDKWGEIK ANY 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 61 E HA 0.000 nan 4.350 nan 0.000 0.291 61 E C 0.000 176.765 176.600 0.275 0.000 1.382 61 E CA 0.000 56.538 56.400 0.230 0.000 0.976 61 E CB 0.000 29.768 29.700 0.113 0.000 0.812 62 E N 1.774 122.052 120.200 0.130 0.000 2.187 62 E HA 0.467 4.817 4.350 -0.000 0.000 0.268 62 E C -0.218 176.203 176.600 -0.298 0.000 0.896 62 E CA -0.804 55.567 56.400 -0.048 0.000 0.766 62 E CB 2.008 31.709 29.700 0.001 0.000 1.142 62 E HN 0.087 nan 8.360 nan 0.000 0.408 63 I N 3.441 123.535 120.570 -0.793 0.000 2.683 63 I HA -0.026 4.144 4.170 -0.000 0.000 0.286 63 I C 0.220 175.921 176.117 -0.692 0.000 1.175 63 I CA 0.116 60.691 61.300 -1.209 0.000 1.429 63 I CB 0.226 37.106 38.000 -1.866 0.000 1.371 63 I HN 0.519 nan 8.210 nan 0.000 0.569 64 I N 6.571 126.952 120.570 -0.315 0.000 2.269 64 I HA 0.032 4.202 4.170 -0.000 0.000 0.293 64 I C 0.239 176.322 176.117 -0.057 0.000 1.106 64 I CA -0.161 61.105 61.300 -0.056 0.000 1.248 64 I CB 0.250 38.300 38.000 0.083 0.000 1.444 64 I HN 0.730 nan 8.210 nan 0.000 0.497 65 W N 2.796 124.135 121.300 0.064 0.000 2.374 65 W HA -0.103 4.557 4.660 -0.000 0.000 0.288 65 W C 1.379 177.941 176.519 0.072 0.000 1.218 65 W CA 0.163 57.540 57.345 0.054 0.000 1.245 65 W CB -0.065 29.396 29.460 0.001 0.000 1.126 65 W HN 0.428 nan 8.180 nan 0.000 0.545 66 E N 1.731 122.077 120.200 0.244 0.000 2.053 66 E HA 0.100 4.449 4.350 -0.000 0.000 0.297 66 E C -0.118 176.559 176.600 0.129 0.000 1.173 66 E CA -0.039 56.459 56.400 0.163 0.000 1.219 66 E CB -0.485 29.288 29.700 0.123 0.000 1.103 66 E HN 0.045 nan 8.360 nan 0.000 0.476 67 S N 1.549 117.335 115.700 0.143 0.000 2.643 67 S HA 0.463 4.933 4.470 -0.000 0.000 0.270 67 S C -1.298 173.367 174.600 0.109 0.000 1.166 67 S CA -1.125 57.145 58.200 0.115 0.000 0.815 67 S CB 1.247 64.528 63.200 0.136 0.000 1.139 67 S HN 0.183 nan 8.310 nan 0.000 0.472 68 L N 1.348 122.621 121.223 0.084 0.000 2.307 68 L HA 0.809 5.149 4.340 -0.000 0.000 0.284 68 L C -0.750 176.135 176.870 0.025 0.000 1.023 68 L CA 0.107 54.974 54.840 0.045 0.000 0.810 68 L CB 1.763 43.869 42.059 0.078 0.000 1.231 68 L HN 0.801 nan 8.230 nan 0.000 0.423 69 S N 4.168 119.824 115.700 -0.073 0.000 2.449 69 S HA 0.739 5.209 4.470 -0.000 0.000 0.310 69 S C -0.620 173.863 174.600 -0.195 0.000 1.096 69 S CA -0.584 57.541 58.200 -0.125 0.000 1.095 69 S CB 1.419 64.444 63.200 -0.291 0.000 1.007 69 S HN 0.649 nan 8.310 nan 0.000 0.474 70 V N 0.544 120.382 119.914 -0.126 0.000 2.919 70 V HA 0.930 5.050 4.120 -0.000 0.000 0.316 70 V C -0.897 175.144 176.094 -0.088 0.000 1.077 70 V CA -0.756 61.472 62.300 -0.121 0.000 0.977 70 V CB 2.024 33.827 31.823 -0.034 0.000 1.039 70 V HN 0.726 nan 8.190 nan 0.000 0.441 71 D N 0.378 120.762 120.400 -0.026 0.000 2.663 71 D HA 0.518 5.158 4.640 -0.000 0.000 0.233 71 D C -1.531 174.910 176.300 0.235 0.000 1.240 71 D CA -0.243 53.788 54.000 0.053 0.000 0.774 71 D CB 2.497 43.298 40.800 0.001 0.000 1.443 71 D HN 0.724 nan 8.370 nan 0.000 0.441 72 V N 1.170 121.199 119.914 0.191 0.000 2.716 72 V HA 0.957 5.077 4.120 -0.000 0.000 0.304 72 V C 0.106 176.241 176.094 0.069 0.000 1.053 72 V CA 0.196 62.600 62.300 0.173 0.000 0.984 72 V CB 1.484 33.353 31.823 0.077 0.000 1.021 72 V HN 0.638 nan 8.190 nan 0.000 0.467 73 G N 2.976 111.580 108.800 -0.327 0.000 2.617 73 G HA2 0.686 4.646 3.960 -0.000 0.000 0.306 73 G HA3 0.686 4.646 3.960 -0.000 0.000 0.306 73 G C -0.885 173.781 174.900 -0.389 0.000 1.360 73 G CA 0.145 44.849 45.100 -0.660 0.000 0.983 73 G HN 1.328 nan 8.290 nan 0.000 0.496 74 S N 0.431 115.991 115.700 -0.234 0.000 2.638 74 S HA 0.679 5.149 4.470 -0.000 0.000 0.274 74 S C -1.204 173.332 174.600 -0.107 0.000 1.157 74 S CA -0.744 57.366 58.200 -0.151 0.000 0.826 74 S CB 2.264 65.409 63.200 -0.091 0.000 1.139 74 S HN 0.703 nan 8.310 nan 0.000 0.474 75 Q N 0.844 120.597 119.800 -0.080 0.000 2.490 75 Q HA 0.524 4.864 4.340 -0.000 0.000 0.255 75 Q C -0.137 175.840 176.000 -0.039 0.000 0.997 75 Q CA 0.217 55.987 55.803 -0.054 0.000 0.709 75 Q CB 0.554 29.260 28.738 -0.053 0.000 1.255 75 Q HN 1.765 nan 8.270 nan 0.000 0.486 76 G N 2.809 111.590 108.800 -0.030 0.000 2.699 76 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.686 76 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.686 76 G C -1.128 173.760 174.900 -0.021 0.000 1.301 76 G CA -0.503 44.584 45.100 -0.020 0.000 0.816 76 G HN 0.643 nan 8.290 nan 0.000 0.595 77 N N 0.610 119.302 118.700 -0.012 0.000 2.699 77 N HA 0.560 5.300 4.740 -0.000 0.000 0.271 77 N C -2.225 173.285 175.510 0.000 0.000 1.216 77 N CA -0.830 52.214 53.050 -0.010 0.000 0.844 77 N CB 1.125 39.605 38.487 -0.012 0.000 1.462 77 N HN 0.592 nan 8.380 nan 0.000 0.555 78 P HA 0.607 nan 4.420 nan 0.000 0.270 78 P C 0.229 177.525 177.300 -0.006 0.000 1.223 78 P CA -0.159 62.941 63.100 -0.001 0.000 0.785 78 P CB 0.913 32.620 31.700 0.010 0.000 0.923 79 G N -0.307 108.484 108.800 -0.014 0.000 2.364 79 G HA2 0.305 4.265 3.960 -0.000 0.000 0.286 79 G HA3 0.305 4.265 3.960 -0.000 0.000 0.286 79 G C -1.300 173.583 174.900 -0.028 0.000 1.241 79 G CA -0.911 44.178 45.100 -0.019 0.000 0.887 79 G HN 0.474 nan 8.290 nan 0.000 0.484 80 I N 1.223 121.771 120.570 -0.038 0.000 2.533 80 I HA 0.395 4.565 4.170 -0.000 0.000 0.284 80 I C 0.421 176.495 176.117 -0.071 0.000 1.109 80 I CA -0.223 61.047 61.300 -0.050 0.000 1.412 80 I CB 1.089 39.056 38.000 -0.054 0.000 1.396 80 I HN 0.370 nan 8.210 nan 0.000 0.543 81 V N 6.892 126.766 119.914 -0.067 0.000 2.680 81 V HA 0.708 4.828 4.120 -0.000 0.000 0.309 81 V C -0.668 175.366 176.094 -0.100 0.000 1.052 81 V CA -0.136 62.118 62.300 -0.078 0.000 0.908 81 V CB 1.943 33.752 31.823 -0.024 0.000 1.001 81 V HN 0.936 nan 8.190 nan 0.000 0.431 82 E N 5.298 125.402 120.200 -0.160 0.000 2.433 82 E HA 0.715 5.065 4.350 -0.000 0.000 0.278 82 E C -1.950 174.578 176.600 -0.119 0.000 0.976 82 E CA -0.902 55.370 56.400 -0.214 0.000 0.793 82 E CB 2.452 31.991 29.700 -0.268 0.000 1.311 82 E HN 1.090 nan 8.360 nan 0.000 0.460 83 Y N -0.992 119.305 120.300 -0.005 0.000 2.609 83 Y HA 0.673 5.223 4.550 -0.000 0.000 0.336 83 Y C -1.514 174.470 175.900 0.140 0.000 1.129 83 Y CA -1.124 57.053 58.100 0.128 0.000 1.040 83 Y CB 1.387 39.883 38.460 0.061 0.000 1.310 83 Y HN 0.888 nan 8.280 nan 0.000 0.460 84 K N 0.741 121.341 120.400 0.332 0.000 2.522 84 K HA 0.906 5.226 4.320 -0.000 0.000 0.275 84 K C -1.296 175.071 176.600 -0.388 0.000 1.006 84 K CA -1.112 55.146 56.287 -0.050 0.000 0.890 84 K CB 2.353 34.746 32.500 -0.179 0.000 1.475 84 K HN 1.237 nan 8.250 nan 0.000 0.441 85 G N 0.742 108.870 108.800 -1.120 0.000 2.590 85 G HA2 0.580 4.540 3.960 -0.000 0.000 0.310 85 G HA3 0.580 4.540 3.960 -0.000 0.000 0.310 85 G C -0.892 173.482 174.900 -0.877 0.000 1.347 85 G CA -0.643 43.680 45.100 -1.295 0.000 0.963 85 G HN 0.724 nan 8.290 nan 0.000 0.494 86 V N -0.336 119.270 119.914 -0.513 0.000 3.155 86 V HA 0.786 4.906 4.120 -0.000 0.000 0.313 86 V C -0.663 175.305 176.094 -0.211 0.000 1.162 86 V CA -1.313 60.784 62.300 -0.339 0.000 1.048 86 V CB 1.998 33.653 31.823 -0.281 0.000 1.092 86 V HN 0.640 nan 8.190 nan 0.000 0.447 87 D N 0.716 121.042 120.400 -0.123 0.000 2.312 87 D HA 0.343 4.983 4.640 -0.000 0.000 0.252 87 D C 1.205 177.492 176.300 -0.022 0.000 1.150 87 D CA 0.484 54.462 54.000 -0.035 0.000 0.870 87 D CB 1.672 42.473 40.800 0.003 0.000 1.153 87 D HN 0.720 nan 8.370 nan 0.000 0.457 88 T N 2.817 117.383 114.554 0.020 0.000 2.720 88 T HA -0.197 4.153 4.350 -0.000 0.000 0.268 88 T C 1.619 176.446 174.700 0.211 0.000 1.037 88 T CA 1.210 63.330 62.100 0.033 0.000 1.144 88 T CB -0.114 68.788 68.868 0.057 0.000 0.864 88 T HN 0.316 nan 8.240 nan 0.000 0.444 89 K N 1.091 121.645 120.400 0.257 0.000 2.031 89 K HA -0.054 4.266 4.320 -0.000 0.000 0.205 89 K C 2.460 179.113 176.600 0.089 0.000 1.049 89 K CA 1.908 58.352 56.287 0.262 0.000 0.939 89 K CB -0.596 32.005 32.500 0.168 0.000 0.717 89 K HN 0.502 nan 8.250 nan 0.000 0.438 90 T N -4.673 109.907 114.554 0.042 0.000 3.023 90 T HA 0.249 4.599 4.350 -0.000 0.000 0.249 90 T C 1.415 176.101 174.700 -0.024 0.000 1.050 90 T CA 0.563 62.661 62.100 -0.004 0.000 1.088 90 T CB 0.248 69.110 68.868 -0.011 0.000 0.946 90 T HN 0.332 nan 8.240 nan 0.000 0.480 91 G N 1.436 110.214 108.800 -0.037 0.000 2.176 91 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.253 91 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.253 91 G C -0.155 174.682 174.900 -0.106 0.000 0.979 91 G CA 0.209 45.258 45.100 -0.085 0.000 0.641 91 G HN 0.857 nan 8.290 nan 0.000 0.530 92 E N 0.666 120.818 120.200 -0.079 0.000 2.465 92 E HA 0.295 4.645 4.350 -0.000 0.000 0.260 92 E C 0.585 177.107 176.600 -0.130 0.000 0.980 92 E CA -0.260 56.092 56.400 -0.080 0.000 0.927 92 E CB 0.509 30.184 29.700 -0.042 0.000 0.934 92 E HN 0.172 nan 8.360 nan 0.000 0.459 93 V N 7.408 127.236 119.914 -0.143 0.000 2.439 93 V HA -0.031 4.089 4.120 -0.000 0.000 0.271 93 V C 1.186 177.172 176.094 -0.180 0.000 1.040 93 V CA 0.255 62.432 62.300 -0.205 0.000 1.002 93 V CB 0.667 32.383 31.823 -0.177 0.000 1.000 93 V HN 0.708 nan 8.190 nan 0.000 0.477 94 L N 5.524 126.569 121.223 -0.297 0.000 2.463 94 L HA 0.373 4.713 4.340 -0.000 0.000 0.219 94 L C 0.190 176.973 176.870 -0.145 0.000 1.088 94 L CA 0.499 55.208 54.840 -0.219 0.000 0.849 94 L CB 0.015 41.877 42.059 -0.329 0.000 1.012 94 L HN 0.722 nan 8.230 nan 0.000 0.468 95 F N -1.541 118.259 119.950 -0.250 0.000 2.690 95 F HA 0.621 5.148 4.527 -0.000 0.000 0.311 95 F C -1.061 174.610 175.800 -0.215 0.000 1.111 95 F CA -1.439 56.439 58.000 -0.204 0.000 1.003 95 F CB 0.965 39.840 39.000 -0.207 0.000 1.283 95 F HN -0.165 nan 8.300 nan 0.000 0.442 96 E N 2.458 122.681 120.200 0.038 0.000 2.278 96 E HA 0.518 4.868 4.350 -0.000 0.000 0.272 96 E C -1.451 175.036 176.600 -0.189 0.000 0.890 96 E CA -1.005 55.345 56.400 -0.084 0.000 0.770 96 E CB 1.659 31.314 29.700 -0.077 0.000 1.212 96 E HN 0.779 nan 8.360 nan 0.000 0.415 97 R N 2.955 123.180 120.500 -0.458 0.000 2.390 97 R HA 0.139 4.479 4.340 -0.000 0.000 0.291 97 R C -0.471 175.638 176.300 -0.317 0.000 1.070 97 R CA -0.179 55.592 56.100 -0.548 0.000 1.014 97 R CB 0.809 30.375 30.300 -1.223 0.000 1.007 97 R HN 0.604 nan 8.270 nan 0.000 0.466 98 E N 5.229 125.311 120.200 -0.196 0.000 2.384 98 E HA 0.103 4.453 4.350 -0.000 0.000 0.266 98 E C -1.963 174.558 176.600 -0.131 0.000 1.012 98 E CA -1.764 54.562 56.400 -0.123 0.000 0.901 98 E CB 0.520 30.176 29.700 -0.073 0.000 0.967 98 E HN 0.453 nan 8.360 nan 0.000 0.435 99 P HA -0.084 nan 4.420 nan 0.000 0.261 99 P C -0.977 176.282 177.300 -0.069 0.000 1.173 99 P CA 0.520 63.560 63.100 -0.100 0.000 0.760 99 P CB 0.254 31.904 31.700 -0.083 0.000 0.783 100 I N 7.339 127.872 120.570 -0.061 0.000 2.385 100 I HA 0.240 4.410 4.170 -0.000 0.000 0.294 100 I C -1.360 174.742 176.117 -0.026 0.000 0.988 100 I CA -2.263 59.019 61.300 -0.030 0.000 1.265 100 I CB 1.104 39.097 38.000 -0.012 0.000 1.388 100 I HN 0.322 nan 8.210 nan 0.000 0.480 101 P HA -0.085 nan 4.420 nan 0.000 0.213 101 P C -0.179 177.116 177.300 -0.007 0.000 1.170 101 P CA 1.531 64.626 63.100 -0.008 0.000 0.902 101 P CB 0.241 31.943 31.700 0.004 0.000 0.789 102 I N -1.939 118.631 120.570 0.001 0.000 2.582 102 I HA 0.630 4.800 4.170 -0.000 0.000 0.292 102 I C 0.451 176.559 176.117 -0.014 0.000 1.066 102 I CA -0.497 60.803 61.300 0.000 0.000 1.053 102 I CB 1.268 39.280 38.000 0.020 0.000 1.241 102 I HN 0.041 nan 8.210 nan 0.000 0.421 103 G N 3.108 111.891 108.800 -0.028 0.000 2.451 103 G HA2 0.539 4.499 3.960 -0.000 0.000 0.292 103 G HA3 0.539 4.499 3.960 -0.000 0.000 0.292 103 G C -0.989 173.885 174.900 -0.044 0.000 1.427 103 G CA -0.381 44.683 45.100 -0.060 0.000 0.792 103 G HN 0.683 nan 8.290 nan 0.000 0.498 104 T N -1.563 112.960 114.554 -0.051 0.000 2.944 104 T HA 0.424 4.774 4.350 -0.000 0.000 0.284 104 T C 1.637 176.330 174.700 -0.012 0.000 1.010 104 T CA 0.198 62.286 62.100 -0.020 0.000 1.025 104 T CB 1.567 70.435 68.868 0.001 0.000 1.079 104 T HN 0.730 nan 8.240 nan 0.000 0.516 105 N N 2.378 121.068 118.700 -0.017 0.000 2.043 105 N HA -0.213 4.527 4.740 -0.000 0.000 0.193 105 N C 1.193 176.684 175.510 -0.032 0.000 1.037 105 N CA 1.632 54.667 53.050 -0.024 0.000 0.851 105 N CB -1.203 37.264 38.487 -0.034 0.000 1.027 105 N HN 0.629 nan 8.380 nan 0.000 0.422 106 N N 0.796 119.456 118.700 -0.066 0.000 2.149 106 N HA -0.077 4.663 4.740 -0.000 0.000 0.188 106 N C 1.877 177.386 175.510 -0.002 0.000 1.019 106 N CA 1.115 54.062 53.050 -0.172 0.000 0.857 106 N CB -0.317 37.956 38.487 -0.356 0.000 0.997 106 N HN 0.403 nan 8.380 nan 0.000 0.426 107 M N 0.163 119.837 119.600 0.124 0.000 2.086 107 M HA -0.058 4.422 4.480 -0.000 0.000 0.261 107 M C 2.280 178.681 176.300 0.168 0.000 1.067 107 M CA 1.661 57.071 55.300 0.184 0.000 1.116 107 M CB -0.543 32.040 32.600 -0.029 0.000 1.348 107 M HN 0.175 nan 8.290 nan 0.000 0.407 108 G N -0.205 108.650 108.800 0.092 0.000 2.408 108 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.217 108 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.217 108 G C 1.417 176.331 174.900 0.022 0.000 1.150 108 G CA 0.556 45.723 45.100 0.112 0.000 0.776 108 G HN 0.380 nan 8.290 nan 0.000 0.542 109 E N 0.039 120.246 120.200 0.012 0.000 2.077 109 E HA -0.111 4.239 4.350 -0.000 0.000 0.193 109 E C 2.077 178.652 176.600 -0.042 0.000 0.989 109 E CA 0.600 56.977 56.400 -0.038 0.000 0.800 109 E CB -0.348 29.313 29.700 -0.065 0.000 0.746 109 E HN 0.481 nan 8.360 nan 0.000 0.452 110 F N 1.640 121.536 119.950 -0.090 0.000 2.046 110 F HA -0.212 4.315 4.527 -0.000 0.000 0.297 110 F C 2.189 177.924 175.800 -0.107 0.000 1.123 110 F CA 1.188 59.186 58.000 -0.003 0.000 1.199 110 F CB -0.403 38.749 39.000 0.254 0.000 0.972 110 F HN -0.093 nan 8.300 nan 0.000 0.474 111 L N 0.565 121.710 121.223 -0.129 0.000 2.127 111 L HA -0.195 4.145 4.340 -0.000 0.000 0.211 111 L C 2.671 179.063 176.870 -0.798 0.000 1.089 111 L CA 1.664 56.274 54.840 -0.383 0.000 0.757 111 L CB -1.367 40.630 42.059 -0.103 0.000 0.899 111 L HN 0.307 nan 8.230 nan 0.000 0.434 112 A N -0.550 121.707 122.820 -0.937 0.000 1.930 112 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 112 A C 2.279 179.649 177.584 -0.357 0.000 1.175 112 A CA 1.525 53.029 52.037 -0.888 0.000 0.627 112 A CB -0.572 18.136 19.000 -0.486 0.000 0.815 112 A HN 0.379 nan 8.150 nan 0.000 0.443 113 I N -0.774 119.593 120.570 -0.339 0.000 2.233 113 I HA -0.155 4.014 4.170 -0.000 0.000 0.243 113 I C 2.320 178.217 176.117 -0.366 0.000 1.093 113 I CA 0.840 61.986 61.300 -0.257 0.000 1.380 113 I CB -0.367 37.506 38.000 -0.213 0.000 1.067 113 I HN 0.117 nan 8.210 nan 0.000 0.413 114 V N 0.626 120.212 119.914 -0.546 0.000 2.332 114 V HA -0.368 3.752 4.120 -0.000 0.000 0.248 114 V C 2.497 178.202 176.094 -0.649 0.000 1.055 114 V CA 2.467 64.392 62.300 -0.626 0.000 1.038 114 V CB -0.979 30.435 31.823 -0.682 0.000 0.651 114 V HN 0.502 nan 8.190 nan 0.000 0.450 115 H N 0.247 118.946 119.070 -0.619 0.000 2.353 115 H HA -0.092 4.464 4.556 -0.000 0.000 0.300 115 H C 2.248 177.173 175.328 -0.672 0.000 1.090 115 H CA 1.829 57.485 56.048 -0.654 0.000 1.327 115 H CB -0.446 28.970 29.762 -0.576 0.000 1.383 115 H HN 0.391 nan 8.280 nan 0.000 0.508 116 G N 0.251 108.910 108.800 -0.233 0.000 2.440 116 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.218 116 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.218 116 G C 1.606 176.445 174.900 -0.102 0.000 1.154 116 G CA 1.019 46.127 45.100 0.014 0.000 0.767 116 G HN 0.326 nan 8.290 nan 0.000 0.552 117 L N 0.178 121.221 121.223 -0.300 0.000 1.989 117 L HA -0.061 4.279 4.340 -0.000 0.000 0.211 117 L C 3.119 179.801 176.870 -0.314 0.000 1.071 117 L CA 1.637 56.277 54.840 -0.334 0.000 0.749 117 L CB -0.378 41.347 42.059 -0.557 0.000 0.890 117 L HN 0.124 nan 8.230 nan 0.000 0.431 118 R N -1.682 118.410 120.500 -0.680 0.000 2.083 118 R HA -0.248 4.092 4.340 -0.000 0.000 0.237 118 R C 2.342 178.492 176.300 -0.251 0.000 1.137 118 R CA 1.980 57.734 56.100 -0.577 0.000 0.951 118 R CB -0.836 28.869 30.300 -0.992 0.000 0.851 118 R HN 0.333 nan 8.270 nan 0.000 0.434 119 Y N 1.520 121.576 120.300 -0.406 0.000 2.224 119 Y HA -0.170 4.380 4.550 -0.000 0.000 0.289 119 Y C 1.957 177.826 175.900 -0.052 0.000 1.146 119 Y CA 1.425 59.397 58.100 -0.214 0.000 1.182 119 Y CB -0.071 38.285 38.460 -0.173 0.000 0.983 119 Y HN -0.028 nan 8.280 nan 0.000 0.524 120 L N -0.198 121.062 121.223 0.061 0.000 2.131 120 L HA -0.132 4.208 4.340 -0.000 0.000 0.206 120 L C 2.515 179.385 176.870 0.001 0.000 1.087 120 L CA 1.259 56.123 54.840 0.040 0.000 0.767 120 L CB -0.467 41.656 42.059 0.106 0.000 0.917 120 L HN 0.093 nan 8.230 nan 0.000 0.441 121 K N 0.174 120.598 120.400 0.040 0.000 2.057 121 K HA -0.185 4.135 4.320 -0.000 0.000 0.207 121 K C 1.978 178.601 176.600 0.037 0.000 1.049 121 K CA 1.143 57.487 56.287 0.095 0.000 0.931 121 K CB 0.163 32.803 32.500 0.233 0.000 0.714 121 K HN 0.111 nan 8.250 nan 0.000 0.440 122 E N 0.434 120.618 120.200 -0.026 0.000 2.265 122 E HA -0.138 4.211 4.350 -0.000 0.000 0.196 122 E C 1.266 177.807 176.600 -0.099 0.000 0.996 122 E CA 1.008 57.371 56.400 -0.060 0.000 0.832 122 E CB 0.118 29.750 29.700 -0.114 0.000 0.756 122 E HN 0.282 nan 8.360 nan 0.000 0.491 123 R N 0.587 121.002 120.500 -0.142 0.000 2.468 123 R HA 0.135 4.475 4.340 -0.000 0.000 0.280 123 R C -0.174 176.095 176.300 -0.051 0.000 0.963 123 R CA -0.159 55.867 56.100 -0.125 0.000 1.083 123 R CB 0.226 30.400 30.300 -0.211 0.000 1.200 123 R HN 0.021 nan 8.270 nan 0.000 0.541 124 N N 1.162 119.850 118.700 -0.019 0.000 2.725 124 N HA -0.178 4.562 4.740 -0.000 0.000 0.251 124 N C -0.810 174.711 175.510 0.017 0.000 1.031 124 N CA 1.158 54.214 53.050 0.011 0.000 0.720 124 N CB -0.993 37.499 38.487 0.009 0.000 0.930 124 N HN 0.173 nan 8.380 nan 0.000 0.543 125 S N -0.565 115.148 115.700 0.022 0.000 2.475 125 S HA 0.480 4.949 4.470 -0.000 0.000 0.298 125 S C 0.970 175.604 174.600 0.057 0.000 1.119 125 S CA -0.719 57.504 58.200 0.038 0.000 1.085 125 S CB 1.357 64.583 63.200 0.044 0.000 1.028 125 S HN 0.291 nan 8.310 nan 0.000 0.489 126 R N 2.189 122.722 120.500 0.055 0.000 2.468 126 R HA 0.209 4.549 4.340 -0.000 0.000 0.280 126 R C -0.057 176.276 176.300 0.056 0.000 0.963 126 R CA -0.180 55.956 56.100 0.060 0.000 1.083 126 R CB 0.282 30.612 30.300 0.051 0.000 1.200 126 R HN 0.476 nan 8.270 nan 0.000 0.541 127 K N 2.472 122.908 120.400 0.059 0.000 2.355 127 K HA 0.092 4.412 4.320 -0.000 0.000 0.270 127 K C -2.115 174.504 176.600 0.031 0.000 1.003 127 K CA -1.229 55.089 56.287 0.052 0.000 0.957 127 K CB 0.395 32.939 32.500 0.073 0.000 0.939 127 K HN -0.062 nan 8.250 nan 0.000 0.482 128 P HA 0.229 nan 4.420 nan 0.000 0.278 128 P C -0.610 176.628 177.300 -0.103 0.000 1.266 128 P CA -0.271 62.785 63.100 -0.074 0.000 0.807 128 P CB 0.836 32.444 31.700 -0.154 0.000 1.094 129 I N 0.505 120.997 120.570 -0.129 0.000 2.404 129 I HA 0.316 4.486 4.170 -0.000 0.000 0.293 129 I C -0.286 175.741 176.117 -0.149 0.000 0.992 129 I CA -0.912 60.337 61.300 -0.085 0.000 1.149 129 I CB 1.256 39.238 38.000 -0.030 0.000 1.315 129 I HN 0.280 nan 8.210 nan 0.000 0.446 130 Y N 3.929 124.255 120.300 0.043 0.000 2.341 130 Y HA 0.456 5.006 4.550 -0.000 0.000 0.337 130 Y C 0.390 176.309 175.900 0.031 0.000 1.014 130 Y CA -0.142 58.016 58.100 0.097 0.000 1.111 130 Y CB 1.989 40.536 38.460 0.145 0.000 1.194 130 Y HN 0.489 nan 8.280 nan 0.000 0.462 131 S N 1.430 117.287 115.700 0.262 0.000 2.540 131 S HA 0.220 4.690 4.470 -0.000 0.000 0.275 131 S C -0.352 174.363 174.600 0.192 0.000 1.123 131 S CA -0.884 57.396 58.200 0.135 0.000 0.907 131 S CB 0.898 64.132 63.200 0.057 0.000 1.081 131 S HN 0.767 nan 8.310 nan 0.000 0.476 132 D N 1.944 122.427 120.400 0.140 0.000 2.339 132 D HA 0.126 4.766 4.640 -0.000 0.000 0.217 132 D C 0.520 176.855 176.300 0.060 0.000 1.050 132 D CA 0.011 54.105 54.000 0.156 0.000 0.856 132 D CB 0.135 41.038 40.800 0.172 0.000 0.922 132 D HN 0.256 nan 8.370 nan 0.000 0.518 133 S N 0.393 116.105 115.700 0.019 0.000 2.400 133 S HA 0.067 4.537 4.470 -0.000 0.000 0.295 133 S C 1.048 175.610 174.600 -0.063 0.000 1.113 133 S CA -0.600 57.573 58.200 -0.045 0.000 1.064 133 S CB 1.018 64.165 63.200 -0.089 0.000 0.990 133 S HN 0.265 nan 8.310 nan 0.000 0.502 134 Q N 3.693 123.452 119.800 -0.069 0.000 2.096 134 Q HA -0.130 4.209 4.340 -0.000 0.000 0.204 134 Q C 1.449 177.372 176.000 -0.128 0.000 0.982 134 Q CA 2.224 57.987 55.803 -0.067 0.000 0.850 134 Q CB -0.341 28.363 28.738 -0.057 0.000 0.901 134 Q HN 0.826 nan 8.270 nan 0.000 0.422 135 T N 0.389 114.800 114.554 -0.237 0.000 2.777 135 T HA -0.067 4.283 4.350 -0.000 0.000 0.266 135 T C 1.766 176.071 174.700 -0.659 0.000 1.040 135 T CA 1.188 63.005 62.100 -0.473 0.000 1.141 135 T CB -0.335 68.151 68.868 -0.637 0.000 0.868 135 T HN 0.468 nan 8.240 nan 0.000 0.444 136 A N 1.044 123.595 122.820 -0.449 0.000 1.930 136 A HA 0.034 4.354 4.320 -0.000 0.000 0.217 136 A C 2.267 179.878 177.584 0.045 0.000 1.175 136 A CA 1.000 52.925 52.037 -0.187 0.000 0.627 136 A CB -0.746 18.208 19.000 -0.077 0.000 0.815 136 A HN 0.514 nan 8.150 nan 0.000 0.443 137 I N -0.390 120.180 120.570 0.000 0.000 2.226 137 I HA -0.283 3.887 4.170 -0.000 0.000 0.245 137 I C 2.568 178.757 176.117 0.121 0.000 1.100 137 I CA 1.927 63.264 61.300 0.063 0.000 1.374 137 I CB -0.226 37.799 38.000 0.042 0.000 1.057 137 I HN 0.408 nan 8.210 nan 0.000 0.413 138 K N 0.422 120.879 120.400 0.097 0.000 2.025 138 K HA -0.212 4.108 4.320 -0.000 0.000 0.207 138 K C 2.164 178.967 176.600 0.340 0.000 1.049 138 K CA 1.508 57.900 56.287 0.174 0.000 0.933 138 K CB -0.199 32.387 32.500 0.143 0.000 0.714 138 K HN 0.165 nan 8.250 nan 0.000 0.438 139 W N 1.113 122.498 121.300 0.143 0.000 2.321 139 W HA -0.186 4.474 4.660 0.000 0.000 0.306 139 W C 2.156 178.875 176.519 0.333 0.000 1.217 139 W CA 0.624 58.072 57.345 0.173 0.000 1.257 139 W CB -1.120 28.404 29.460 0.108 0.000 1.145 139 W HN -0.064 nan 8.180 nan 0.000 0.509 140 V N 0.527 120.794 119.914 0.589 0.000 2.343 140 V HA -0.310 3.810 4.120 -0.000 0.000 0.247 140 V C 2.433 178.725 176.094 0.331 0.000 1.051 140 V CA 2.276 64.819 62.300 0.406 0.000 1.036 140 V CB -0.930 30.999 31.823 0.176 0.000 0.654 140 V HN 0.160 nan 8.190 nan 0.000 0.451 141 K N 0.404 120.968 120.400 0.274 0.000 2.020 141 K HA -0.246 4.074 4.320 -0.000 0.000 0.212 141 K C 1.515 178.238 176.600 0.205 0.000 1.050 141 K CA 2.174 58.592 56.287 0.219 0.000 0.929 141 K CB -0.281 32.321 32.500 0.170 0.000 0.714 141 K HN 0.500 nan 8.250 nan 0.000 0.443 142 D N 0.779 121.307 120.400 0.213 0.000 2.349 142 D HA -0.032 4.608 4.640 -0.000 0.000 0.224 142 D C -0.171 176.235 176.300 0.176 0.000 1.029 142 D CA 0.343 54.441 54.000 0.165 0.000 0.879 142 D CB 0.201 41.085 40.800 0.140 0.000 0.906 142 D HN 0.256 nan 8.370 nan 0.000 0.528 143 K N -0.119 120.435 120.400 0.255 0.000 3.016 143 K HA -0.248 4.072 4.320 -0.000 0.000 0.262 143 K C 0.064 176.798 176.600 0.224 0.000 1.043 143 K CA 0.611 57.071 56.287 0.288 0.000 0.761 143 K CB -1.113 31.529 32.500 0.236 0.000 1.230 143 K HN 0.068 nan 8.250 nan 0.000 0.485 144 K N 0.432 120.925 120.400 0.154 0.000 2.687 144 K HA 0.450 4.770 4.320 -0.000 0.000 0.249 144 K C -1.166 175.202 176.600 -0.386 0.000 0.994 144 K CA -0.081 56.172 56.287 -0.057 0.000 0.913 144 K CB 1.543 34.012 32.500 -0.052 0.000 1.202 144 K HN 0.182 nan 8.250 nan 0.000 0.460 145 A N 3.859 126.229 122.820 -0.749 0.000 2.404 145 A HA 0.390 4.710 4.320 -0.000 0.000 0.273 145 A C -0.366 176.326 177.584 -1.485 0.000 1.144 145 A CA -0.231 50.828 52.037 -1.631 0.000 0.806 145 A CB 0.183 18.171 19.000 -1.688 0.000 1.080 145 A HN 0.575 nan 8.150 nan 0.000 0.509 146 K N 2.494 121.648 120.400 -2.076 0.000 2.457 146 K HA 0.317 4.637 4.320 -0.000 0.000 0.226 146 K C -0.101 176.163 176.600 -0.560 0.000 1.114 146 K CA 0.087 55.859 56.287 -0.858 0.000 1.089 146 K CB 0.205 32.467 32.500 -0.395 0.000 1.739 146 K HN 0.564 nan 8.250 nan 0.000 0.473 147 S N 0.454 115.876 115.700 -0.462 0.000 2.616 147 S HA 0.214 4.684 4.470 -0.000 0.000 0.277 147 S C 1.066 175.748 174.600 0.136 0.000 1.234 147 S CA -0.284 57.870 58.200 -0.076 0.000 1.028 147 S CB 1.009 64.069 63.200 -0.234 0.000 0.988 147 S HN 0.639 nan 8.310 nan 0.000 0.522 148 T N 2.307 116.953 114.554 0.155 0.000 3.037 148 T HA 0.170 4.520 4.350 -0.000 0.000 0.251 148 T C 0.748 175.569 174.700 0.200 0.000 1.079 148 T CA -0.242 61.953 62.100 0.157 0.000 1.067 148 T CB -0.336 68.600 68.868 0.113 0.000 0.948 148 T HN 0.423 nan 8.240 nan 0.000 0.496 149 L N 3.503 124.848 121.223 0.203 0.000 2.678 149 L HA 0.153 4.493 4.340 -0.000 0.000 0.285 149 L C 0.516 177.625 176.870 0.397 0.000 1.233 149 L CA -0.055 54.918 54.840 0.221 0.000 0.920 149 L CB 0.009 42.116 42.059 0.079 0.000 1.176 149 L HN 0.197 nan 8.230 nan 0.000 0.495 150 V N 7.513 127.577 119.914 0.249 0.000 2.788 150 V HA 0.056 4.176 4.120 -0.000 0.000 0.307 150 V C 0.764 177.006 176.094 0.247 0.000 1.069 150 V CA -0.016 62.397 62.300 0.188 0.000 1.173 150 V CB 0.197 32.084 31.823 0.105 0.000 0.925 150 V HN 0.837 nan 8.190 nan 0.000 0.492 151 R N 5.286 125.806 120.500 0.034 0.000 2.202 151 R HA 0.463 4.803 4.340 -0.000 0.000 0.334 151 R C -0.415 175.861 176.300 -0.039 0.000 1.036 151 R CA -0.155 55.865 56.100 -0.134 0.000 0.878 151 R CB 0.694 30.721 30.300 -0.454 0.000 1.067 151 R HN 1.035 nan 8.270 nan 0.000 0.457 152 N N 0.257 118.979 118.700 0.036 0.000 3.387 152 N HA -0.007 4.733 4.740 -0.000 0.000 0.294 152 N C -0.198 175.344 175.510 0.053 0.000 1.519 152 N CA -0.781 52.286 53.050 0.028 0.000 0.875 152 N CB 0.257 38.763 38.487 0.032 0.000 1.657 152 N HN 0.097 nan 8.380 nan 0.000 0.527 153 E N -0.104 120.118 120.200 0.037 0.000 2.097 153 E HA -0.194 4.156 4.350 -0.000 0.000 0.196 153 E C 0.957 177.590 176.600 0.055 0.000 1.000 153 E CA 1.868 58.292 56.400 0.040 0.000 0.804 153 E CB -0.155 29.562 29.700 0.027 0.000 0.740 153 E HN 0.554 nan 8.360 nan 0.000 0.454 154 E N 0.115 120.350 120.200 0.058 0.000 2.051 154 E HA -0.119 4.231 4.350 -0.000 0.000 0.192 154 E C 2.042 178.691 176.600 0.082 0.000 0.991 154 E CA 1.868 58.303 56.400 0.060 0.000 0.799 154 E CB -0.828 28.904 29.700 0.053 0.000 0.748 154 E HN 0.504 nan 8.360 nan 0.000 0.449 155 T N -1.950 112.680 114.554 0.126 0.000 3.278 155 T HA 0.498 4.848 4.350 -0.000 0.000 0.251 155 T C 1.556 176.410 174.700 0.255 0.000 1.039 155 T CA 0.450 62.658 62.100 0.182 0.000 0.935 155 T CB 0.274 69.302 68.868 0.267 0.000 1.034 155 T HN 0.099 nan 8.240 nan 0.000 0.575 156 A N 1.578 124.502 122.820 0.173 0.000 1.902 156 A HA 0.100 4.420 4.320 -0.000 0.000 0.217 156 A C 2.116 179.802 177.584 0.170 0.000 1.181 156 A CA 1.350 53.486 52.037 0.166 0.000 0.623 156 A CB -0.736 18.321 19.000 0.095 0.000 0.818 156 A HN 0.529 nan 8.150 nan 0.000 0.443 157 L N -0.622 120.673 121.223 0.121 0.000 2.027 157 L HA -0.070 4.270 4.340 -0.000 0.000 0.206 157 L C 2.171 179.104 176.870 0.104 0.000 1.074 157 L CA 2.021 56.919 54.840 0.098 0.000 0.745 157 L CB -0.569 41.527 42.059 0.062 0.000 0.898 157 L HN 0.361 nan 8.230 nan 0.000 0.433 158 I N -1.485 119.132 120.570 0.077 0.000 2.315 158 I HA -0.256 3.914 4.170 -0.000 0.000 0.248 158 I C 1.995 178.123 176.117 0.017 0.000 1.117 158 I CA 1.461 62.766 61.300 0.009 0.000 1.404 158 I CB -0.369 37.572 38.000 -0.098 0.000 1.071 158 I HN 0.355 nan 8.210 nan 0.000 0.419 159 W N 1.027 122.354 121.300 0.046 0.000 2.467 159 W HA -0.127 4.533 4.660 -0.000 0.000 0.275 159 W C 2.642 179.186 176.519 0.041 0.000 1.239 159 W CA 1.069 58.434 57.345 0.032 0.000 1.266 159 W CB -0.113 29.355 29.460 0.013 0.000 1.112 159 W HN 0.042 nan 8.180 nan 0.000 0.576 160 K N 0.830 121.402 120.400 0.285 0.000 1.973 160 K HA -0.213 4.107 4.320 -0.000 0.000 0.212 160 K C 1.829 178.535 176.600 0.177 0.000 1.047 160 K CA 1.770 58.172 56.287 0.191 0.000 0.937 160 K CB -0.780 31.802 32.500 0.136 0.000 0.721 160 K HN 0.134 nan 8.250 nan 0.000 0.440 161 L N 1.064 122.376 121.223 0.149 0.000 2.051 161 L HA -0.241 4.099 4.340 -0.000 0.000 0.214 161 L C 2.569 179.544 176.870 0.174 0.000 1.076 161 L CA 1.225 56.149 54.840 0.140 0.000 0.758 161 L CB -0.611 41.525 42.059 0.128 0.000 0.890 161 L HN 0.109 nan 8.230 nan 0.000 0.433 162 V N -0.166 119.856 119.914 0.181 0.000 2.261 162 V HA -0.299 3.821 4.120 -0.000 0.000 0.246 162 V C 2.222 178.476 176.094 0.265 0.000 1.047 162 V CA 2.055 64.487 62.300 0.219 0.000 1.015 162 V CB -0.526 31.310 31.823 0.022 0.000 0.642 162 V HN 0.460 nan 8.190 nan 0.000 0.446 163 D N -0.229 120.331 120.400 0.266 0.000 2.123 163 D HA -0.184 4.456 4.640 -0.000 0.000 0.196 163 D C 2.179 178.596 176.300 0.196 0.000 0.992 163 D CA 1.431 55.563 54.000 0.219 0.000 0.833 163 D CB -0.203 40.706 40.800 0.183 0.000 0.954 163 D HN 0.583 nan 8.370 nan 0.000 0.455 164 E N 0.898 121.207 120.200 0.182 0.000 2.085 164 E HA -0.153 4.197 4.350 -0.000 0.000 0.194 164 E C 2.172 178.891 176.600 0.197 0.000 0.994 164 E CA 0.979 57.480 56.400 0.167 0.000 0.801 164 E CB -0.078 29.701 29.700 0.132 0.000 0.743 164 E HN 0.191 nan 8.360 nan 0.000 0.453 165 A N 1.759 124.697 122.820 0.196 0.000 1.859 165 A HA -0.292 4.028 4.320 -0.000 0.000 0.217 165 A C 1.994 179.751 177.584 0.290 0.000 1.198 165 A CA 1.857 53.998 52.037 0.172 0.000 0.629 165 A CB -0.619 18.502 19.000 0.203 0.000 0.830 165 A HN 0.192 nan 8.150 nan 0.000 0.446 166 E N -1.058 119.357 120.200 0.359 0.000 2.118 166 E HA -0.239 4.110 4.350 -0.000 0.000 0.195 166 E C 2.078 178.838 176.600 0.267 0.000 0.992 166 E CA 1.283 57.883 56.400 0.334 0.000 0.804 166 E CB -0.103 29.744 29.700 0.245 0.000 0.741 166 E HN 0.671 nan 8.360 nan 0.000 0.458 167 E N 0.415 120.757 120.200 0.237 0.000 2.051 167 E HA -0.205 4.145 4.350 -0.000 0.000 0.192 167 E C 1.565 178.316 176.600 0.251 0.000 0.991 167 E CA 1.312 57.833 56.400 0.202 0.000 0.799 167 E CB -0.405 29.399 29.700 0.173 0.000 0.748 167 E HN 0.405 nan 8.360 nan 0.000 0.449 168 W N 0.481 121.829 121.300 0.081 0.000 2.363 168 W HA -0.098 4.562 4.660 -0.000 0.000 0.296 168 W C 1.627 178.207 176.519 0.101 0.000 1.212 168 W CA 1.333 58.697 57.345 0.032 0.000 1.260 168 W CB -0.119 29.251 29.460 -0.151 0.000 1.131 168 W HN 0.084 nan 8.180 nan 0.000 0.530 169 L N 0.992 122.539 121.223 0.540 0.000 2.353 169 L HA -0.190 4.150 4.340 -0.000 0.000 0.220 169 L C 1.540 178.557 176.870 0.245 0.000 1.133 169 L CA 0.898 56.021 54.840 0.471 0.000 0.798 169 L CB -0.650 41.668 42.059 0.432 0.000 0.922 169 L HN 0.132 nan 8.230 nan 0.000 0.445 170 N N -1.315 117.483 118.700 0.163 0.000 2.250 170 N HA -0.006 4.734 4.740 -0.000 0.000 0.190 170 N C 1.461 176.978 175.510 0.011 0.000 1.116 170 N CA 1.090 54.191 53.050 0.085 0.000 0.881 170 N CB 0.556 39.096 38.487 0.089 0.000 1.006 170 N HN 0.309 nan 8.380 nan 0.000 0.491 171 T N -2.521 112.035 114.554 0.003 0.000 3.092 171 T HA 0.250 4.600 4.350 -0.000 0.000 0.258 171 T C -0.008 174.479 174.700 -0.356 0.000 1.031 171 T CA 0.003 62.042 62.100 -0.101 0.000 0.925 171 T CB 0.035 68.882 68.868 -0.035 0.000 1.036 171 T HN 0.010 nan 8.240 nan 0.000 0.544 172 H N 0.969 119.773 119.070 -0.443 0.000 2.985 172 H HA 0.665 5.221 4.556 -0.000 0.000 0.360 172 H C -0.345 174.811 175.328 -0.287 0.000 1.221 172 H CA -0.627 55.091 56.048 -0.550 0.000 1.121 172 H CB 1.890 30.855 29.762 -1.328 0.000 1.854 172 H HN 0.261 nan 8.280 nan 0.000 0.551 173 T N -0.648 113.869 114.554 -0.061 0.000 2.887 173 T HA 0.721 5.071 4.350 -0.000 0.000 0.288 173 T C -1.281 173.503 174.700 0.139 0.000 1.021 173 T CA -0.868 61.203 62.100 -0.049 0.000 1.000 173 T CB 1.229 70.046 68.868 -0.084 0.000 1.034 173 T HN 0.671 nan 8.240 nan 0.000 0.467 174 Y N -1.023 119.303 120.300 0.045 0.000 2.641 174 Y HA 0.688 5.238 4.550 -0.000 0.000 0.333 174 Y C -0.314 175.624 175.900 0.063 0.000 1.174 174 Y CA -1.202 56.948 58.100 0.084 0.000 1.057 174 Y CB 1.061 39.617 38.460 0.162 0.000 1.322 174 Y HN 0.586 nan 8.280 nan 0.000 0.457 175 E N -0.079 120.242 120.200 0.202 0.000 2.562 175 E HA 0.160 4.510 4.350 -0.000 0.000 0.214 175 E C -0.512 176.197 176.600 0.182 0.000 0.979 175 E CA -0.186 56.282 56.400 0.113 0.000 1.002 175 E CB 0.896 30.634 29.700 0.062 0.000 1.048 175 E HN 0.667 nan 8.360 nan 0.000 0.488 176 T N 4.270 118.996 114.554 0.287 0.000 2.704 176 T HA 0.004 4.354 4.350 -0.000 0.000 0.271 176 T C -2.364 172.429 174.700 0.155 0.000 1.000 176 T CA -0.633 61.582 62.100 0.192 0.000 1.216 176 T CB -0.024 68.934 68.868 0.151 0.000 0.961 176 T HN -0.052 nan 8.240 nan 0.000 0.515 177 P HA 0.223 nan 4.420 nan 0.000 0.271 177 P C -0.440 176.860 177.300 0.000 0.000 1.220 177 P CA -0.426 62.697 63.100 0.039 0.000 0.768 177 P CB 0.411 32.109 31.700 -0.002 0.000 0.848 178 I N 4.707 125.289 120.570 0.020 0.000 2.330 178 I HA 0.265 4.435 4.170 -0.000 0.000 0.286 178 I C 0.207 176.314 176.117 -0.016 0.000 1.025 178 I CA -0.366 60.932 61.300 -0.003 0.000 1.197 178 I CB 0.171 38.198 38.000 0.045 0.000 1.358 178 I HN 0.200 nan 8.210 nan 0.000 0.467 179 L N 5.386 126.553 121.223 -0.095 0.000 2.343 179 L HA 0.485 4.825 4.340 -0.000 0.000 0.275 179 L C 0.629 177.606 176.870 0.178 0.000 1.056 179 L CA -0.934 53.880 54.840 -0.044 0.000 0.804 179 L CB 1.294 43.141 42.059 -0.354 0.000 1.203 179 L HN 0.362 nan 8.230 nan 0.000 0.440 180 K N 2.864 123.402 120.400 0.230 0.000 2.285 180 K HA 0.080 4.400 4.320 -0.000 0.000 0.286 180 K C -0.774 176.052 176.600 0.375 0.000 1.072 180 K CA -0.317 56.112 56.287 0.235 0.000 0.913 180 K CB 0.711 33.264 32.500 0.088 0.000 1.067 180 K HN 0.550 nan 8.250 nan 0.000 0.479 181 W N 6.115 127.558 121.300 0.239 0.000 2.303 181 W HA 0.039 4.699 4.660 -0.000 0.000 0.318 181 W C -0.302 176.119 176.519 -0.164 0.000 1.362 181 W CA -0.162 57.263 57.345 0.133 0.000 1.234 181 W CB 0.745 30.247 29.460 0.070 0.000 1.248 181 W HN 0.442 nan 8.180 nan 0.000 0.546 182 Q N 5.115 124.200 119.800 -1.192 0.000 3.181 182 Q HA 0.006 4.346 4.340 -0.000 0.000 0.293 182 Q C 1.483 176.862 176.000 -1.034 0.000 1.406 182 Q CA 0.133 55.192 55.803 -1.240 0.000 1.026 182 Q CB 0.168 27.782 28.738 -1.874 0.000 1.630 182 Q HN 0.534 nan 8.270 nan 0.000 0.553 183 T N 1.357 115.628 114.554 -0.472 0.000 2.721 183 T HA -0.193 4.157 4.350 -0.000 0.000 0.268 183 T C 1.270 175.849 174.700 -0.201 0.000 1.038 183 T CA 1.963 63.973 62.100 -0.150 0.000 1.145 183 T CB -0.109 68.785 68.868 0.045 0.000 0.858 183 T HN 0.627 nan 8.240 nan 0.000 0.459 184 D N 0.718 120.956 120.400 -0.269 0.000 2.378 184 D HA -0.050 4.590 4.640 -0.000 0.000 0.227 184 D C 1.331 177.475 176.300 -0.261 0.000 1.012 184 D CA 0.716 54.588 54.000 -0.214 0.000 0.905 184 D CB -0.029 40.657 40.800 -0.190 0.000 0.895 184 D HN 0.386 nan 8.370 nan 0.000 0.532 185 K N -1.340 118.811 120.400 -0.415 0.000 2.631 185 K HA 0.127 4.447 4.320 -0.000 0.000 0.200 185 K C 0.912 177.404 176.600 -0.179 0.000 1.481 185 K CA -0.225 55.832 56.287 -0.384 0.000 1.087 185 K CB 0.455 32.564 32.500 -0.652 0.000 1.502 185 K HN 0.021 nan 8.250 nan 0.000 0.560 186 W N 1.703 122.827 121.300 -0.292 0.000 3.127 186 W HA 0.409 5.069 4.660 -0.000 0.000 0.344 186 W C 0.761 177.271 176.519 -0.016 0.000 1.151 186 W CA 0.483 57.675 57.345 -0.254 0.000 1.765 186 W CB -0.121 28.936 29.460 -0.673 0.000 1.085 186 W HN 0.261 nan 8.180 nan 0.000 0.596 187 G N 1.712 110.619 108.800 0.178 0.000 2.587 187 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.212 187 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.212 187 G C -0.086 175.037 174.900 0.372 0.000 1.327 187 G CA -0.521 44.714 45.100 0.225 0.000 0.898 187 G HN 0.211 nan 8.290 nan 0.000 0.551 188 E N -0.440 119.925 120.200 0.275 0.000 2.404 188 E HA 0.490 4.840 4.350 -0.000 0.000 0.261 188 E C 0.621 177.324 176.600 0.171 0.000 1.074 188 E CA -0.541 55.991 56.400 0.220 0.000 0.917 188 E CB 1.538 31.287 29.700 0.080 0.000 0.965 188 E HN 0.750 nan 8.360 nan 0.000 0.433 189 I N 1.697 122.173 120.570 -0.156 0.000 2.696 189 I HA -0.085 4.085 4.170 -0.000 0.000 0.284 189 I C 1.295 177.080 176.117 -0.552 0.000 1.129 189 I CA -0.209 60.556 61.300 -0.890 0.000 1.410 189 I CB 0.738 38.285 38.000 -0.756 0.000 1.399 189 I HN 0.505 nan 8.210 nan 0.000 0.579 190 K N 5.026 125.021 120.400 -0.674 0.000 2.211 190 K HA -0.111 4.209 4.320 -0.000 0.000 0.204 190 K C 1.203 177.611 176.600 -0.321 0.000 1.047 190 K CA 1.508 57.567 56.287 -0.380 0.000 0.935 190 K CB -0.333 31.967 32.500 -0.334 0.000 0.728 190 K HN 0.763 nan 8.250 nan 0.000 0.452 191 A N 1.110 123.715 122.820 -0.360 0.000 2.379 191 A HA 0.022 4.342 4.320 -0.000 0.000 0.236 191 A C 0.505 177.865 177.584 -0.374 0.000 1.272 191 A CA -0.397 51.424 52.037 -0.360 0.000 0.886 191 A CB -0.444 18.355 19.000 -0.335 0.000 0.962 191 A HN 0.205 nan 8.150 nan 0.000 0.504 192 N N -0.016 118.518 118.700 -0.277 0.000 2.454 192 N HA 0.152 4.892 4.740 -0.000 0.000 0.254 192 N C -0.551 174.832 175.510 -0.211 0.000 1.228 192 N CA 0.595 53.546 53.050 -0.166 0.000 0.900 192 N CB 0.019 38.451 38.487 -0.092 0.000 1.089 192 N HN 0.325 nan 8.380 nan 0.000 0.449 193 Y N 0.000 120.264 120.300 -0.060 0.000 2.660 193 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 193 Y CA 0.000 58.071 58.100 -0.049 0.000 1.940 193 Y CB 0.000 38.435 38.460 -0.042 0.000 1.050 193 Y HN 0.000 nan 8.280 nan 0.000 0.758