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 2g8k_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 ANYGRK 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 0.000 176.737 176.600 0.228 0.000 1.382 61 E CA 0.000 56.510 56.400 0.183 0.000 0.976 61 E CB 0.000 29.791 29.700 0.153 0.000 0.812 62 E N 0.474 120.719 120.200 0.076 0.000 2.202 62 E HA 0.693 5.062 4.350 0.033 0.000 0.272 62 E C -0.390 175.987 176.600 -0.372 0.000 0.951 62 E CA -0.788 55.540 56.400 -0.119 0.000 0.813 62 E CB 1.774 31.439 29.700 -0.059 0.000 1.151 62 E HN 0.579 nan 8.360 nan 0.000 0.398 63 I N 2.674 122.738 120.570 -0.845 0.000 2.618 63 I HA 0.033 4.223 4.170 0.033 0.000 0.284 63 I C 0.259 175.953 176.117 -0.705 0.000 1.146 63 I CA -0.113 60.465 61.300 -1.203 0.000 1.425 63 I CB 0.326 37.177 38.000 -1.915 0.000 1.383 63 I HN 0.463 nan 8.210 nan 0.000 0.562 64 I N 6.422 126.815 120.570 -0.295 0.000 2.256 64 I HA 0.032 4.222 4.170 0.033 0.000 0.294 64 I C 0.255 176.351 176.117 -0.034 0.000 1.127 64 I CA -0.115 61.147 61.300 -0.064 0.000 1.247 64 I CB 0.294 38.324 38.000 0.050 0.000 1.460 64 I HN 0.743 nan 8.210 nan 0.000 0.511 65 W N 2.841 124.189 121.300 0.080 0.000 2.392 65 W HA -0.135 4.546 4.660 0.034 0.000 0.279 65 W C 1.450 178.020 176.519 0.085 0.000 1.225 65 W CA 0.145 57.533 57.345 0.072 0.000 1.233 65 W CB 0.023 29.491 29.460 0.013 0.000 1.122 65 W HN 0.446 nan 8.180 nan 0.000 0.561 66 E N 1.739 122.091 120.200 0.254 0.000 1.852 66 E HA 0.155 4.525 4.350 0.033 0.000 0.276 66 E C -0.184 176.499 176.600 0.138 0.000 1.163 66 E CA -0.079 56.423 56.400 0.171 0.000 1.117 66 E CB -0.343 29.432 29.700 0.126 0.000 1.124 66 E HN 0.030 nan 8.360 nan 0.000 0.458 67 S N 2.400 118.195 115.700 0.158 0.000 2.661 67 S HA 0.467 4.956 4.470 0.033 0.000 0.268 67 S C -1.367 173.312 174.600 0.132 0.000 1.162 67 S CA -1.136 57.144 58.200 0.133 0.000 0.817 67 S CB 1.109 64.407 63.200 0.164 0.000 1.141 67 S HN 0.239 nan 8.310 nan 0.000 0.477 68 L N 1.243 122.530 121.223 0.106 0.000 2.322 68 L HA 0.826 5.186 4.340 0.033 0.000 0.281 68 L C -0.824 176.087 176.870 0.069 0.000 1.014 68 L CA 0.096 54.973 54.840 0.062 0.000 0.815 68 L CB 1.876 43.978 42.059 0.072 0.000 1.247 68 L HN 0.813 nan 8.230 nan 0.000 0.421 69 S N 3.916 119.605 115.700 -0.019 0.000 2.454 69 S HA 0.810 5.300 4.470 0.033 0.000 0.306 69 S C -0.714 173.808 174.600 -0.131 0.000 1.100 69 S CA -0.526 57.639 58.200 -0.057 0.000 1.087 69 S CB 1.601 64.667 63.200 -0.224 0.000 1.019 69 S HN 0.675 nan 8.310 nan 0.000 0.480 70 V N 0.285 120.157 119.914 -0.070 0.000 3.001 70 V HA 0.962 5.102 4.120 0.033 0.000 0.314 70 V C -1.120 174.959 176.094 -0.025 0.000 1.099 70 V CA -0.753 61.515 62.300 -0.054 0.000 0.989 70 V CB 2.173 34.011 31.823 0.026 0.000 1.040 70 V HN 0.746 nan 8.190 nan 0.000 0.434 71 D N 0.073 120.501 120.400 0.046 0.000 2.653 71 D HA 0.526 5.186 4.640 0.033 0.000 0.258 71 D C -1.691 174.741 176.300 0.220 0.000 1.252 71 D CA -0.172 53.886 54.000 0.095 0.000 0.777 71 D CB 2.462 43.304 40.800 0.071 0.000 1.339 71 D HN 0.759 nan 8.370 nan 0.000 0.422 72 V N 0.559 120.555 119.914 0.136 0.000 2.713 72 V HA 0.971 5.111 4.120 0.033 0.000 0.307 72 V C 0.023 176.021 176.094 -0.160 0.000 1.052 72 V CA 0.224 62.554 62.300 0.050 0.000 0.967 72 V CB 1.518 33.348 31.823 0.012 0.000 1.019 72 V HN 0.646 nan 8.190 nan 0.000 0.459 73 G N 2.881 111.341 108.800 -0.567 0.000 2.591 73 G HA2 0.692 4.672 3.960 0.033 0.000 0.306 73 G HA3 0.692 4.672 3.960 0.033 0.000 0.306 73 G C -0.912 173.716 174.900 -0.453 0.000 1.334 73 G CA 0.107 44.677 45.100 -0.883 0.000 0.981 73 G HN 1.344 nan 8.290 nan 0.000 0.491 74 S N 0.257 115.798 115.700 -0.265 0.000 2.607 74 S HA 0.662 5.151 4.470 0.033 0.000 0.273 74 S C -1.052 173.485 174.600 -0.104 0.000 1.148 74 S CA -0.781 57.325 58.200 -0.158 0.000 0.833 74 S CB 2.242 65.381 63.200 -0.102 0.000 1.130 74 S HN 0.743 nan 8.310 nan 0.000 0.470 75 Q N 0.965 120.720 119.800 -0.075 0.000 2.558 75 Q HA 0.537 4.896 4.340 0.033 0.000 0.252 75 Q C 0.009 175.988 176.000 -0.035 0.000 1.015 75 Q CA 0.230 56.005 55.803 -0.047 0.000 0.720 75 Q CB 0.344 29.057 28.738 -0.041 0.000 1.215 75 Q HN 1.792 nan 8.270 nan 0.000 0.500 76 G N 2.703 111.485 108.800 -0.029 0.000 2.699 76 G HA2 -0.204 3.776 3.960 0.033 0.000 0.686 76 G HA3 -0.204 3.776 3.960 0.033 0.000 0.686 76 G C -1.152 173.734 174.900 -0.022 0.000 1.301 76 G CA -0.484 44.604 45.100 -0.020 0.000 0.816 76 G HN 0.670 nan 8.290 nan 0.000 0.595 77 N N 0.570 119.262 118.700 -0.013 0.000 2.699 77 N HA 0.571 5.331 4.740 0.033 0.000 0.271 77 N C -2.371 173.139 175.510 -0.000 0.000 1.216 77 N CA -0.905 52.138 53.050 -0.011 0.000 0.844 77 N CB 1.198 39.677 38.487 -0.014 0.000 1.462 77 N HN 0.584 nan 8.380 nan 0.000 0.555 78 P HA 0.569 nan 4.420 nan 0.000 0.269 78 P C 0.165 177.461 177.300 -0.007 0.000 1.209 78 P CA -0.187 62.913 63.100 -0.001 0.000 0.776 78 P CB 1.073 32.780 31.700 0.011 0.000 0.876 79 G N 0.250 109.040 108.800 -0.016 0.000 2.500 79 G HA2 0.361 4.340 3.960 0.033 0.000 0.299 79 G HA3 0.361 4.340 3.960 0.033 0.000 0.299 79 G C -1.183 173.699 174.900 -0.030 0.000 1.242 79 G CA -0.904 44.184 45.100 -0.020 0.000 0.859 79 G HN 0.474 nan 8.290 nan 0.000 0.481 80 I N 0.809 121.357 120.570 -0.037 0.000 2.618 80 I HA 0.345 4.534 4.170 0.033 0.000 0.284 80 I C -0.133 175.942 176.117 -0.070 0.000 1.146 80 I CA -0.055 61.216 61.300 -0.048 0.000 1.425 80 I CB 0.976 38.947 38.000 -0.048 0.000 1.383 80 I HN 0.053 nan 8.210 nan 0.000 0.562 81 V N 6.303 126.175 119.914 -0.070 0.000 2.735 81 V HA 0.493 4.632 4.120 0.033 0.000 0.310 81 V C -0.258 175.776 176.094 -0.101 0.000 1.061 81 V CA -0.493 61.756 62.300 -0.085 0.000 0.913 81 V CB 2.024 33.822 31.823 -0.041 0.000 1.005 81 V HN 0.929 nan 8.190 nan 0.000 0.428 82 E N 3.690 123.799 120.200 -0.152 0.000 2.458 82 E HA 0.807 5.176 4.350 0.033 0.000 0.278 82 E C -1.822 174.726 176.600 -0.086 0.000 1.004 82 E CA -0.885 55.410 56.400 -0.176 0.000 0.823 82 E CB 2.637 32.222 29.700 -0.192 0.000 1.396 82 E HN 0.669 nan 8.360 nan 0.000 0.463 83 Y N -1.302 118.999 120.300 0.001 0.000 2.656 83 Y HA 0.696 5.267 4.550 0.035 0.000 0.334 83 Y C -1.648 174.374 175.900 0.204 0.000 1.179 83 Y CA -1.136 57.033 58.100 0.116 0.000 1.050 83 Y CB 1.298 39.801 38.460 0.073 0.000 1.308 83 Y HN 0.914 nan 8.280 nan 0.000 0.456 84 K N 0.643 121.325 120.400 0.470 0.000 2.555 84 K HA 0.868 5.208 4.320 0.033 0.000 0.279 84 K C -1.374 175.091 176.600 -0.224 0.000 0.986 84 K CA -1.013 55.345 56.287 0.118 0.000 0.880 84 K CB 2.281 34.736 32.500 -0.075 0.000 1.474 84 K HN 1.280 nan 8.250 nan 0.000 0.433 85 G N 0.690 108.881 108.800 -1.014 0.000 2.566 85 G HA2 0.619 4.599 3.960 0.033 0.000 0.311 85 G HA3 0.619 4.599 3.960 0.033 0.000 0.311 85 G C -0.975 173.426 174.900 -0.831 0.000 1.322 85 G CA -0.679 43.690 45.100 -1.219 0.000 0.969 85 G HN 0.801 nan 8.290 nan 0.000 0.490 86 V N -0.779 118.850 119.914 -0.475 0.000 3.102 86 V HA 0.671 4.811 4.120 0.033 0.000 0.312 86 V C -0.746 175.235 176.094 -0.188 0.000 1.135 86 V CA -1.284 60.827 62.300 -0.314 0.000 1.022 86 V CB 2.214 33.886 31.823 -0.252 0.000 1.056 86 V HN 0.638 nan 8.190 nan 0.000 0.436 87 D N 1.708 122.042 120.400 -0.111 0.000 2.371 87 D HA 0.144 4.804 4.640 0.033 0.000 0.256 87 D C 1.146 177.453 176.300 0.011 0.000 1.193 87 D CA 0.469 54.457 54.000 -0.019 0.000 0.881 87 D CB 1.896 42.701 40.800 0.008 0.000 1.143 87 D HN 0.773 nan 8.370 nan 0.000 0.473 88 T N 3.896 118.490 114.554 0.067 0.000 2.737 88 T HA -0.201 4.169 4.350 0.033 0.000 0.269 88 T C 1.730 176.612 174.700 0.304 0.000 1.040 88 T CA 1.179 63.351 62.100 0.120 0.000 1.142 88 T CB 0.139 69.108 68.868 0.167 0.000 0.861 88 T HN 0.485 nan 8.240 nan 0.000 0.456 89 K N 0.484 121.065 120.400 0.302 0.000 2.007 89 K HA -0.089 4.251 4.320 0.033 0.000 0.206 89 K C 2.560 179.191 176.600 0.052 0.000 1.047 89 K CA 1.666 58.099 56.287 0.243 0.000 0.937 89 K CB -0.127 32.459 32.500 0.144 0.000 0.718 89 K HN 0.477 nan 8.250 nan 0.000 0.438 90 T N -3.821 110.750 114.554 0.028 0.000 3.051 90 T HA 0.191 4.560 4.350 0.033 0.000 0.255 90 T C 1.371 176.054 174.700 -0.029 0.000 1.085 90 T CA 0.741 62.830 62.100 -0.017 0.000 1.109 90 T CB 0.405 69.262 68.868 -0.019 0.000 0.921 90 T HN 0.426 nan 8.240 nan 0.000 0.488 91 G N 1.568 110.350 108.800 -0.030 0.000 2.176 91 G HA2 -0.286 3.694 3.960 0.033 0.000 0.253 91 G HA3 -0.286 3.694 3.960 0.033 0.000 0.253 91 G C -0.120 174.723 174.900 -0.095 0.000 0.979 91 G CA 0.269 45.326 45.100 -0.072 0.000 0.641 91 G HN 0.953 nan 8.290 nan 0.000 0.530 92 E N 0.754 120.910 120.200 -0.073 0.000 2.465 92 E HA 0.307 4.677 4.350 0.033 0.000 0.260 92 E C 0.474 177.002 176.600 -0.121 0.000 0.980 92 E CA -0.310 56.044 56.400 -0.077 0.000 0.927 92 E CB 0.550 30.224 29.700 -0.043 0.000 0.934 92 E HN 0.206 nan 8.360 nan 0.000 0.459 93 V N 6.865 126.699 119.914 -0.133 0.000 2.439 93 V HA -0.037 4.102 4.120 0.033 0.000 0.271 93 V C 0.962 176.955 176.094 -0.168 0.000 1.040 93 V CA -0.283 61.903 62.300 -0.190 0.000 1.002 93 V CB 0.882 32.605 31.823 -0.167 0.000 1.000 93 V HN 0.741 nan 8.190 nan 0.000 0.477 94 L N 5.890 126.944 121.223 -0.282 0.000 2.298 94 L HA 0.367 4.727 4.340 0.033 0.000 0.209 94 L C 0.251 177.055 176.870 -0.110 0.000 1.084 94 L CA 1.130 55.838 54.840 -0.221 0.000 0.816 94 L CB -0.584 41.242 42.059 -0.387 0.000 0.967 94 L HN 0.764 nan 8.230 nan 0.000 0.460 95 F N -2.565 117.281 119.950 -0.172 0.000 2.703 95 F HA 0.679 5.223 4.527 0.028 0.000 0.308 95 F C -0.778 174.972 175.800 -0.083 0.000 1.126 95 F CA -1.675 56.270 58.000 -0.091 0.000 0.959 95 F CB 1.258 40.237 39.000 -0.035 0.000 1.297 95 F HN -0.100 nan 8.300 nan 0.000 0.441 96 E N 1.726 122.029 120.200 0.173 0.000 2.321 96 E HA 0.511 4.880 4.350 0.033 0.000 0.281 96 E C -1.723 174.765 176.600 -0.186 0.000 0.910 96 E CA -0.957 55.443 56.400 0.000 0.000 0.770 96 E CB 1.926 31.606 29.700 -0.033 0.000 1.225 96 E HN 0.803 nan 8.360 nan 0.000 0.417 97 R N 2.855 123.056 120.500 -0.498 0.000 2.349 97 R HA 0.196 4.556 4.340 0.033 0.000 0.299 97 R C -0.561 175.527 176.300 -0.354 0.000 1.027 97 R CA -0.346 55.370 56.100 -0.639 0.000 0.958 97 R CB 0.989 30.461 30.300 -1.380 0.000 1.047 97 R HN 0.604 nan 8.270 nan 0.000 0.468 98 E N 5.155 125.214 120.200 -0.235 0.000 2.414 98 E HA 0.072 4.441 4.350 0.033 0.000 0.263 98 E C -1.917 174.599 176.600 -0.141 0.000 1.000 98 E CA -1.604 54.711 56.400 -0.143 0.000 0.914 98 E CB 0.472 30.112 29.700 -0.100 0.000 0.948 98 E HN 0.452 nan 8.360 nan 0.000 0.444 99 P HA -0.052 nan 4.420 nan 0.000 0.263 99 P C -0.901 176.357 177.300 -0.070 0.000 1.175 99 P CA 0.776 63.822 63.100 -0.091 0.000 0.761 99 P CB 0.302 31.961 31.700 -0.067 0.000 0.794 100 I N 6.204 126.737 120.570 -0.062 0.000 2.339 100 I HA 0.226 4.416 4.170 0.033 0.000 0.290 100 I C -1.413 174.686 176.117 -0.029 0.000 0.994 100 I CA -2.374 58.904 61.300 -0.037 0.000 1.191 100 I CB 1.858 39.842 38.000 -0.026 0.000 1.343 100 I HN 0.270 nan 8.210 nan 0.000 0.458 101 P HA -0.139 nan 4.420 nan 0.000 0.217 101 P C -0.145 177.149 177.300 -0.010 0.000 1.162 101 P CA 1.650 64.743 63.100 -0.011 0.000 0.901 101 P CB 0.191 31.890 31.700 -0.000 0.000 0.793 102 I N -2.497 118.070 120.570 -0.005 0.000 2.571 102 I HA 0.597 4.787 4.170 0.033 0.000 0.289 102 I C 0.145 176.250 176.117 -0.019 0.000 1.115 102 I CA -0.622 60.675 61.300 -0.005 0.000 1.045 102 I CB 2.431 40.439 38.000 0.014 0.000 1.238 102 I HN -0.070 nan 8.210 nan 0.000 0.424 103 G N 2.720 111.500 108.800 -0.032 0.000 2.550 103 G HA2 0.636 4.615 3.960 0.033 0.000 0.293 103 G HA3 0.636 4.615 3.960 0.033 0.000 0.293 103 G C -1.141 173.731 174.900 -0.046 0.000 1.402 103 G CA -0.398 44.665 45.100 -0.061 0.000 0.784 103 G HN 0.545 nan 8.290 nan 0.000 0.482 104 T N -1.852 112.671 114.554 -0.052 0.000 2.950 104 T HA 0.427 4.797 4.350 0.033 0.000 0.288 104 T C 1.468 176.161 174.700 -0.012 0.000 1.035 104 T CA 0.058 62.146 62.100 -0.021 0.000 1.028 104 T CB 1.778 70.647 68.868 0.001 0.000 1.109 104 T HN 0.690 nan 8.240 nan 0.000 0.514 105 N N 2.232 120.923 118.700 -0.016 0.000 2.069 105 N HA -0.199 4.560 4.740 0.033 0.000 0.191 105 N C 1.105 176.599 175.510 -0.026 0.000 1.031 105 N CA 1.532 54.566 53.050 -0.026 0.000 0.852 105 N CB -1.075 37.391 38.487 -0.035 0.000 1.018 105 N HN 0.603 nan 8.380 nan 0.000 0.423 106 N N 0.720 119.394 118.700 -0.043 0.000 2.188 106 N HA -0.022 4.737 4.740 0.033 0.000 0.184 106 N C 1.875 177.423 175.510 0.062 0.000 1.018 106 N CA 0.958 53.929 53.050 -0.131 0.000 0.858 106 N CB -0.287 38.015 38.487 -0.307 0.000 0.989 106 N HN 0.394 nan 8.380 nan 0.000 0.426 107 M N 0.145 119.846 119.600 0.168 0.000 2.117 107 M HA -0.048 4.451 4.480 0.033 0.000 0.262 107 M C 2.258 178.676 176.300 0.197 0.000 1.065 107 M CA 1.617 57.050 55.300 0.220 0.000 1.114 107 M CB -0.526 32.065 32.600 -0.016 0.000 1.361 107 M HN 0.160 nan 8.290 nan 0.000 0.408 108 G N -0.089 108.771 108.800 0.100 0.000 2.418 108 G HA2 -0.175 3.805 3.960 0.033 0.000 0.217 108 G HA3 -0.175 3.805 3.960 0.033 0.000 0.217 108 G C 1.422 176.346 174.900 0.040 0.000 1.158 108 G CA 0.565 45.724 45.100 0.099 0.000 0.771 108 G HN 0.379 nan 8.290 nan 0.000 0.545 109 E N -0.022 120.197 120.200 0.032 0.000 2.110 109 E HA -0.126 4.244 4.350 0.033 0.000 0.193 109 E C 2.080 178.687 176.600 0.012 0.000 0.988 109 E CA 0.675 57.072 56.400 -0.005 0.000 0.804 109 E CB -0.298 29.380 29.700 -0.038 0.000 0.745 109 E HN 0.497 nan 8.360 nan 0.000 0.458 110 F N 1.616 121.541 119.950 -0.042 0.000 2.084 110 F HA -0.132 4.416 4.527 0.034 0.000 0.296 110 F C 2.185 177.950 175.800 -0.059 0.000 1.111 110 F CA 1.146 59.170 58.000 0.041 0.000 1.224 110 F CB -0.397 38.774 39.000 0.285 0.000 0.991 110 F HN -0.116 nan 8.300 nan 0.000 0.471 111 L N 0.075 121.201 121.223 -0.163 0.000 2.127 111 L HA -0.213 4.146 4.340 0.033 0.000 0.211 111 L C 2.760 179.141 176.870 -0.815 0.000 1.089 111 L CA 1.097 55.687 54.840 -0.416 0.000 0.757 111 L CB -1.236 40.744 42.059 -0.132 0.000 0.899 111 L HN 0.305 nan 8.230 nan 0.000 0.434 112 A N 0.385 122.685 122.820 -0.867 0.000 1.898 112 A HA -0.157 4.182 4.320 0.033 0.000 0.216 112 A C 2.203 179.578 177.584 -0.349 0.000 1.181 112 A CA 1.419 52.955 52.037 -0.836 0.000 0.620 112 A CB -0.541 18.242 19.000 -0.361 0.000 0.819 112 A HN 0.339 nan 8.150 nan 0.000 0.442 113 I N -0.445 119.953 120.570 -0.286 0.000 2.202 113 I HA -0.197 3.993 4.170 0.033 0.000 0.242 113 I C 2.327 178.261 176.117 -0.304 0.000 1.091 113 I CA 1.101 62.279 61.300 -0.204 0.000 1.368 113 I CB -0.378 37.534 38.000 -0.146 0.000 1.058 113 I HN 0.139 nan 8.210 nan 0.000 0.410 114 V N 0.361 119.999 119.914 -0.460 0.000 2.343 114 V HA -0.334 3.806 4.120 0.033 0.000 0.247 114 V C 2.493 178.274 176.094 -0.521 0.000 1.051 114 V CA 2.268 64.274 62.300 -0.490 0.000 1.036 114 V CB -0.959 30.526 31.823 -0.564 0.000 0.654 114 V HN 0.462 nan 8.190 nan 0.000 0.451 115 H N 0.649 119.381 119.070 -0.563 0.000 2.387 115 H HA -0.051 4.526 4.556 0.036 0.000 0.299 115 H C 2.224 177.193 175.328 -0.599 0.000 1.090 115 H CA 1.687 57.369 56.048 -0.609 0.000 1.332 115 H CB -0.508 28.895 29.762 -0.598 0.000 1.386 115 H HN 0.366 nan 8.280 nan 0.000 0.516 116 G N 0.222 108.826 108.800 -0.327 0.000 2.422 116 G HA2 -0.215 3.765 3.960 0.033 0.000 0.218 116 G HA3 -0.215 3.765 3.960 0.033 0.000 0.218 116 G C 1.722 176.532 174.900 -0.150 0.000 1.146 116 G CA 0.862 45.925 45.100 -0.062 0.000 0.769 116 G HN 0.396 nan 8.290 nan 0.000 0.547 117 L N -0.254 120.787 121.223 -0.302 0.000 2.017 117 L HA -0.071 4.289 4.340 0.033 0.000 0.208 117 L C 3.218 179.852 176.870 -0.394 0.000 1.073 117 L CA 1.212 55.851 54.840 -0.334 0.000 0.745 117 L CB -0.322 41.445 42.059 -0.487 0.000 0.894 117 L HN 0.167 nan 8.230 nan 0.000 0.432 118 R N -1.313 118.740 120.500 -0.745 0.000 2.092 118 R HA -0.204 4.155 4.340 0.033 0.000 0.231 118 R C 2.265 178.285 176.300 -0.466 0.000 1.119 118 R CA 1.538 57.138 56.100 -0.835 0.000 0.970 118 R CB -0.548 29.011 30.300 -1.235 0.000 0.864 118 R HN 0.293 nan 8.270 nan 0.000 0.440 119 Y N 1.625 121.577 120.300 -0.581 0.000 2.145 119 Y HA -0.169 4.399 4.550 0.029 0.000 0.286 119 Y C 1.930 177.736 175.900 -0.157 0.000 1.145 119 Y CA 1.503 59.380 58.100 -0.372 0.000 1.148 119 Y CB -0.144 38.116 38.460 -0.333 0.000 0.981 119 Y HN -0.080 nan 8.280 nan 0.000 0.507 120 L N 0.200 121.427 121.223 0.006 0.000 2.109 120 L HA -0.182 4.178 4.340 0.033 0.000 0.207 120 L C 2.577 179.415 176.870 -0.053 0.000 1.086 120 L CA 1.621 56.458 54.840 -0.005 0.000 0.760 120 L CB -0.563 41.546 42.059 0.083 0.000 0.910 120 L HN 0.147 nan 8.230 nan 0.000 0.437 121 K N 0.528 120.908 120.400 -0.032 0.000 2.057 121 K HA -0.259 4.081 4.320 0.033 0.000 0.207 121 K C 2.053 178.646 176.600 -0.011 0.000 1.049 121 K CA 1.648 57.958 56.287 0.039 0.000 0.931 121 K CB 0.079 32.676 32.500 0.161 0.000 0.714 121 K HN 0.048 nan 8.250 nan 0.000 0.440 122 E N 0.731 120.875 120.200 -0.094 0.000 2.153 122 E HA -0.140 4.230 4.350 0.033 0.000 0.194 122 E C 1.200 177.726 176.600 -0.124 0.000 0.988 122 E CA 1.378 57.712 56.400 -0.110 0.000 0.811 122 E CB 0.148 29.739 29.700 -0.182 0.000 0.746 122 E HN 0.230 nan 8.360 nan 0.000 0.466 123 R N 0.005 120.399 120.500 -0.176 0.000 2.359 123 R HA 0.188 4.548 4.340 0.033 0.000 0.231 123 R C -0.167 176.092 176.300 -0.068 0.000 0.913 123 R CA 0.281 56.293 56.100 -0.147 0.000 1.075 123 R CB 0.038 30.196 30.300 -0.236 0.000 1.087 123 R HN 0.080 nan 8.270 nan 0.000 0.515 124 N N 0.968 119.646 118.700 -0.036 0.000 2.727 124 N HA -0.174 4.585 4.740 0.033 0.000 0.249 124 N C -0.844 174.671 175.510 0.008 0.000 1.048 124 N CA 1.147 54.197 53.050 0.000 0.000 0.714 124 N CB -1.044 37.445 38.487 0.003 0.000 0.959 124 N HN 0.171 nan 8.380 nan 0.000 0.544 125 S N -0.720 114.986 115.700 0.009 0.000 2.489 125 S HA 0.463 4.953 4.470 0.033 0.000 0.291 125 S C 1.046 175.675 174.600 0.047 0.000 1.151 125 S CA -0.650 57.567 58.200 0.029 0.000 1.082 125 S CB 1.306 64.528 63.200 0.036 0.000 1.019 125 S HN 0.273 nan 8.310 nan 0.000 0.492 126 R N 2.135 122.664 120.500 0.048 0.000 2.393 126 R HA 0.195 4.555 4.340 0.033 0.000 0.244 126 R C 0.077 176.407 176.300 0.049 0.000 0.920 126 R CA -0.088 56.043 56.100 0.053 0.000 1.076 126 R CB 0.246 30.573 30.300 0.045 0.000 1.119 126 R HN 0.513 nan 8.270 nan 0.000 0.524 127 K N 2.209 122.641 120.400 0.053 0.000 2.414 127 K HA 0.059 4.399 4.320 0.033 0.000 0.272 127 K C -2.145 174.472 176.600 0.029 0.000 0.993 127 K CA -1.115 55.201 56.287 0.048 0.000 0.964 127 K CB 0.242 32.784 32.500 0.070 0.000 0.925 127 K HN -0.053 nan 8.250 nan 0.000 0.487 128 P HA 0.240 nan 4.420 nan 0.000 0.278 128 P C -0.583 176.671 177.300 -0.077 0.000 1.266 128 P CA -0.254 62.805 63.100 -0.068 0.000 0.807 128 P CB 0.818 32.421 31.700 -0.160 0.000 1.094 129 I N 0.657 121.171 120.570 -0.094 0.000 2.433 129 I HA 0.308 4.498 4.170 0.033 0.000 0.292 129 I C -0.301 175.775 176.117 -0.067 0.000 1.001 129 I CA -0.903 60.374 61.300 -0.038 0.000 1.119 129 I CB 1.283 39.282 38.000 -0.001 0.000 1.289 129 I HN 0.282 nan 8.210 nan 0.000 0.438 130 Y N 4.069 124.417 120.300 0.080 0.000 2.330 130 Y HA 0.441 5.021 4.550 0.050 0.000 0.336 130 Y C 0.423 176.373 175.900 0.083 0.000 1.036 130 Y CA -0.048 58.140 58.100 0.147 0.000 1.125 130 Y CB 1.961 40.572 38.460 0.252 0.000 1.194 130 Y HN 0.477 nan 8.280 nan 0.000 0.469 131 S N 1.308 117.193 115.700 0.307 0.000 2.549 131 S HA 0.232 4.721 4.470 0.033 0.000 0.280 131 S C -0.358 174.372 174.600 0.218 0.000 1.109 131 S CA -0.870 57.431 58.200 0.169 0.000 0.905 131 S CB 0.895 64.148 63.200 0.089 0.000 1.081 131 S HN 0.768 nan 8.310 nan 0.000 0.477 132 D N 1.570 122.062 120.400 0.153 0.000 2.349 132 D HA 0.149 4.809 4.640 0.033 0.000 0.214 132 D C 0.432 176.771 176.300 0.065 0.000 1.063 132 D CA -0.009 54.089 54.000 0.163 0.000 0.847 132 D CB 0.186 41.089 40.800 0.172 0.000 0.933 132 D HN 0.227 nan 8.370 nan 0.000 0.513 133 S N 0.713 116.430 115.700 0.028 0.000 2.400 133 S HA 0.025 4.514 4.470 0.033 0.000 0.295 133 S C 1.065 175.628 174.600 -0.061 0.000 1.113 133 S CA -0.627 57.550 58.200 -0.039 0.000 1.064 133 S CB 0.789 63.944 63.200 -0.075 0.000 0.990 133 S HN 0.151 nan 8.310 nan 0.000 0.502 134 Q N 3.820 123.578 119.800 -0.070 0.000 2.135 134 Q HA -0.115 4.244 4.340 0.033 0.000 0.204 134 Q C 1.407 177.324 176.000 -0.138 0.000 0.981 134 Q CA 2.215 57.976 55.803 -0.071 0.000 0.856 134 Q CB -0.672 28.030 28.738 -0.059 0.000 0.902 134 Q HN 0.804 nan 8.270 nan 0.000 0.425 135 T N 0.911 115.314 114.554 -0.252 0.000 2.701 135 T HA -0.069 4.301 4.350 0.033 0.000 0.263 135 T C 1.802 176.079 174.700 -0.705 0.000 1.040 135 T CA 1.696 63.485 62.100 -0.519 0.000 1.147 135 T CB -0.403 68.058 68.868 -0.680 0.000 0.865 135 T HN 0.465 nan 8.240 nan 0.000 0.426 136 A N 0.971 123.508 122.820 -0.472 0.000 1.933 136 A HA 0.003 4.342 4.320 0.033 0.000 0.218 136 A C 2.289 179.910 177.584 0.062 0.000 1.175 136 A CA 1.134 53.066 52.037 -0.174 0.000 0.628 136 A CB -0.789 18.185 19.000 -0.043 0.000 0.814 136 A HN 0.526 nan 8.150 nan 0.000 0.444 137 I N -0.590 119.985 120.570 0.009 0.000 2.226 137 I HA -0.272 3.918 4.170 0.033 0.000 0.245 137 I C 2.562 178.753 176.117 0.123 0.000 1.100 137 I CA 1.895 63.241 61.300 0.076 0.000 1.374 137 I CB -0.232 37.797 38.000 0.049 0.000 1.057 137 I HN 0.389 nan 8.210 nan 0.000 0.413 138 K N 0.366 120.811 120.400 0.077 0.000 2.025 138 K HA -0.210 4.130 4.320 0.033 0.000 0.207 138 K C 2.135 178.923 176.600 0.314 0.000 1.049 138 K CA 1.500 57.876 56.287 0.148 0.000 0.933 138 K CB -0.154 32.407 32.500 0.102 0.000 0.714 138 K HN 0.183 nan 8.250 nan 0.000 0.438 139 W N 0.824 122.192 121.300 0.113 0.000 2.338 139 W HA -0.151 4.527 4.660 0.030 0.000 0.304 139 W C 2.049 178.736 176.519 0.280 0.000 1.212 139 W CA 0.495 57.901 57.345 0.101 0.000 1.264 139 W CB -1.043 28.380 29.460 -0.060 0.000 1.142 139 W HN -0.067 nan 8.180 nan 0.000 0.512 140 V N 0.481 120.752 119.914 0.594 0.000 2.358 140 V HA -0.273 3.867 4.120 0.033 0.000 0.246 140 V C 2.406 178.709 176.094 0.349 0.000 1.047 140 V CA 2.148 64.733 62.300 0.475 0.000 1.035 140 V CB -0.865 31.127 31.823 0.282 0.000 0.658 140 V HN 0.126 nan 8.190 nan 0.000 0.452 141 K N 0.170 120.736 120.400 0.277 0.000 2.063 141 K HA -0.234 4.105 4.320 0.033 0.000 0.208 141 K C 1.587 178.303 176.600 0.193 0.000 1.048 141 K CA 2.011 58.425 56.287 0.212 0.000 0.928 141 K CB -0.187 32.410 32.500 0.162 0.000 0.713 141 K HN 0.443 nan 8.250 nan 0.000 0.442 142 D N 0.655 121.180 120.400 0.207 0.000 2.347 142 D HA -0.029 4.631 4.640 0.033 0.000 0.213 142 D C -0.155 176.241 176.300 0.159 0.000 0.985 142 D CA 0.444 54.538 54.000 0.158 0.000 0.879 142 D CB 0.214 41.100 40.800 0.143 0.000 0.919 142 D HN 0.196 nan 8.370 nan 0.000 0.526 143 K N -0.307 120.235 120.400 0.237 0.000 3.096 143 K HA -0.235 4.104 4.320 0.033 0.000 0.266 143 K C -0.143 176.565 176.600 0.181 0.000 1.043 143 K CA 0.474 56.916 56.287 0.259 0.000 0.758 143 K CB -1.060 31.560 32.500 0.200 0.000 1.260 143 K HN 0.041 nan 8.250 nan 0.000 0.481 144 K N 0.260 120.726 120.400 0.110 0.000 2.616 144 K HA 0.440 4.779 4.320 0.033 0.000 0.255 144 K C -1.409 174.929 176.600 -0.436 0.000 0.995 144 K CA -0.026 56.205 56.287 -0.093 0.000 0.860 144 K CB 1.595 34.052 32.500 -0.072 0.000 1.264 144 K HN 0.166 nan 8.250 nan 0.000 0.451 145 A N 4.654 127.004 122.820 -0.784 0.000 2.527 145 A HA 0.257 4.597 4.320 0.033 0.000 0.313 145 A C -0.054 176.577 177.584 -1.588 0.000 1.410 145 A CA -0.325 50.712 52.037 -1.667 0.000 1.060 145 A CB -0.160 17.850 19.000 -1.651 0.000 1.137 145 A HN 0.683 nan 8.150 nan 0.000 0.542 146 K N 2.490 121.734 120.400 -1.926 0.000 3.006 146 K HA 0.115 4.454 4.320 0.033 0.000 0.265 146 K C 0.434 176.724 176.600 -0.517 0.000 1.279 146 K CA -0.005 55.799 56.287 -0.806 0.000 1.229 146 K CB -0.261 32.057 32.500 -0.303 0.000 1.555 146 K HN 0.618 nan 8.250 nan 0.000 0.300 147 S N 0.036 115.380 115.700 -0.594 0.000 2.584 147 S HA 0.087 4.576 4.470 0.033 0.000 0.273 147 S C 0.810 175.507 174.600 0.161 0.000 1.311 147 S CA -0.508 57.631 58.200 -0.101 0.000 1.034 147 S CB 0.984 64.024 63.200 -0.266 0.000 0.939 147 S HN 0.508 nan 8.310 nan 0.000 0.513 148 T N 2.923 117.589 114.554 0.186 0.000 3.215 148 T HA 0.266 4.635 4.350 0.033 0.000 0.271 148 T C 0.161 174.993 174.700 0.219 0.000 1.012 148 T CA -0.500 61.712 62.100 0.187 0.000 0.899 148 T CB -0.276 68.662 68.868 0.116 0.000 1.089 148 T HN 0.433 nan 8.240 nan 0.000 0.552 149 L N 2.742 124.133 121.223 0.281 0.000 2.499 149 L HA 0.377 4.737 4.340 0.033 0.000 0.273 149 L C 0.470 177.582 176.870 0.404 0.000 1.195 149 L CA -0.339 54.657 54.840 0.261 0.000 0.882 149 L CB 0.638 42.782 42.059 0.141 0.000 1.133 149 L HN 0.182 nan 8.230 nan 0.000 0.483 150 V N 7.121 127.181 119.914 0.243 0.000 2.788 150 V HA 0.084 4.223 4.120 0.033 0.000 0.307 150 V C 0.599 176.829 176.094 0.227 0.000 1.069 150 V CA 0.036 62.439 62.300 0.172 0.000 1.173 150 V CB 0.183 32.065 31.823 0.098 0.000 0.925 150 V HN 0.853 nan 8.190 nan 0.000 0.492 151 R N 5.279 125.788 120.500 0.015 0.000 2.204 151 R HA 0.407 4.767 4.340 0.033 0.000 0.341 151 R C -0.494 175.785 176.300 -0.034 0.000 1.035 151 R CA -0.279 55.746 56.100 -0.125 0.000 0.887 151 R CB 0.453 30.472 30.300 -0.468 0.000 1.114 151 R HN 0.986 nan 8.270 nan 0.000 0.473 152 N N -0.683 118.047 118.700 0.050 0.000 3.278 152 N HA 0.025 4.785 4.740 0.033 0.000 0.307 152 N C 0.302 175.844 175.510 0.053 0.000 1.551 152 N CA -0.937 52.133 53.050 0.035 0.000 0.794 152 N CB 0.511 39.022 38.487 0.040 0.000 1.770 152 N HN 0.242 nan 8.380 nan 0.000 0.612 153 E N -0.547 119.676 120.200 0.039 0.000 2.153 153 E HA -0.246 4.124 4.350 0.033 0.000 0.194 153 E C 1.103 177.735 176.600 0.054 0.000 0.988 153 E CA 1.337 57.762 56.400 0.041 0.000 0.811 153 E CB 0.056 29.772 29.700 0.027 0.000 0.746 153 E HN 0.749 nan 8.360 nan 0.000 0.466 154 E N -0.145 120.089 120.200 0.056 0.000 2.208 154 E HA -0.131 4.239 4.350 0.033 0.000 0.193 154 E C 1.549 178.195 176.600 0.077 0.000 0.988 154 E CA 1.595 58.028 56.400 0.056 0.000 0.828 154 E CB -0.120 29.608 29.700 0.047 0.000 0.763 154 E HN 0.194 nan 8.360 nan 0.000 0.478 155 T N -2.990 111.637 114.554 0.121 0.000 3.105 155 T HA 0.518 4.888 4.350 0.033 0.000 0.253 155 T C 1.650 176.494 174.700 0.241 0.000 1.047 155 T CA 0.159 62.364 62.100 0.175 0.000 0.944 155 T CB 0.801 69.829 68.868 0.268 0.000 1.016 155 T HN 0.254 nan 8.240 nan 0.000 0.544 156 A N 1.848 124.772 122.820 0.173 0.000 1.908 156 A HA 0.036 4.376 4.320 0.033 0.000 0.218 156 A C 2.144 179.827 177.584 0.165 0.000 1.181 156 A CA 1.634 53.772 52.037 0.168 0.000 0.627 156 A CB -0.851 18.207 19.000 0.097 0.000 0.818 156 A HN 0.509 nan 8.150 nan 0.000 0.445 157 L N -0.629 120.661 121.223 0.111 0.000 1.994 157 L HA -0.111 4.249 4.340 0.033 0.000 0.208 157 L C 2.226 179.149 176.870 0.087 0.000 1.071 157 L CA 2.213 57.104 54.840 0.085 0.000 0.745 157 L CB -0.610 41.478 42.059 0.049 0.000 0.892 157 L HN 0.365 nan 8.230 nan 0.000 0.431 158 I N -1.327 119.276 120.570 0.055 0.000 2.208 158 I HA -0.291 3.899 4.170 0.033 0.000 0.245 158 I C 2.045 178.155 176.117 -0.012 0.000 1.097 158 I CA 1.579 62.870 61.300 -0.014 0.000 1.363 158 I CB -0.415 37.519 38.000 -0.110 0.000 1.051 158 I HN 0.381 nan 8.210 nan 0.000 0.413 159 W N 0.868 122.197 121.300 0.047 0.000 2.402 159 W HA -0.158 4.522 4.660 0.032 0.000 0.286 159 W C 2.678 179.225 176.519 0.047 0.000 1.221 159 W CA 1.264 58.631 57.345 0.037 0.000 1.257 159 W CB -0.142 29.326 29.460 0.014 0.000 1.120 159 W HN 0.040 nan 8.180 nan 0.000 0.551 160 K N 0.517 121.082 120.400 0.275 0.000 2.057 160 K HA -0.174 4.166 4.320 0.033 0.000 0.206 160 K C 1.797 178.498 176.600 0.169 0.000 1.050 160 K CA 1.318 57.719 56.287 0.190 0.000 0.935 160 K CB -0.467 32.112 32.500 0.133 0.000 0.715 160 K HN 0.174 nan 8.250 nan 0.000 0.439 161 L N 0.581 121.889 121.223 0.142 0.000 2.093 161 L HA -0.159 4.200 4.340 0.033 0.000 0.208 161 L C 2.382 179.356 176.870 0.173 0.000 1.085 161 L CA 0.716 55.634 54.840 0.129 0.000 0.755 161 L CB -0.334 41.787 42.059 0.103 0.000 0.904 161 L HN 0.037 nan 8.230 nan 0.000 0.435 162 V N -0.264 119.761 119.914 0.185 0.000 2.307 162 V HA -0.274 3.866 4.120 0.033 0.000 0.245 162 V C 2.120 178.401 176.094 0.311 0.000 1.045 162 V CA 1.860 64.315 62.300 0.258 0.000 1.024 162 V CB -0.485 31.361 31.823 0.038 0.000 0.651 162 V HN 0.419 nan 8.190 nan 0.000 0.449 163 D N -0.078 120.498 120.400 0.293 0.000 2.144 163 D HA -0.161 4.499 4.640 0.033 0.000 0.199 163 D C 2.220 178.649 176.300 0.216 0.000 0.984 163 D CA 1.269 55.416 54.000 0.246 0.000 0.834 163 D CB -0.158 40.767 40.800 0.208 0.000 0.955 163 D HN 0.571 nan 8.370 nan 0.000 0.465 164 E N 0.531 120.851 120.200 0.200 0.000 2.150 164 E HA -0.068 4.301 4.350 0.033 0.000 0.193 164 E C 2.078 178.812 176.600 0.223 0.000 0.985 164 E CA 0.777 57.289 56.400 0.186 0.000 0.814 164 E CB 0.023 29.810 29.700 0.146 0.000 0.752 164 E HN 0.182 nan 8.360 nan 0.000 0.466 165 A N 1.643 124.599 122.820 0.226 0.000 1.873 165 A HA -0.224 4.115 4.320 0.033 0.000 0.215 165 A C 1.949 179.730 177.584 0.328 0.000 1.186 165 A CA 1.324 53.484 52.037 0.205 0.000 0.616 165 A CB -0.348 18.720 19.000 0.113 0.000 0.823 165 A HN 0.136 nan 8.150 nan 0.000 0.442 166 E N -0.760 119.673 120.200 0.387 0.000 2.077 166 E HA -0.240 4.130 4.350 0.033 0.000 0.193 166 E C 2.061 178.825 176.600 0.275 0.000 0.989 166 E CA 1.303 57.918 56.400 0.358 0.000 0.800 166 E CB -0.119 29.738 29.700 0.262 0.000 0.746 166 E HN 0.666 nan 8.360 nan 0.000 0.452 167 E N 0.596 120.943 120.200 0.245 0.000 2.085 167 E HA -0.220 4.150 4.350 0.033 0.000 0.194 167 E C 1.599 178.349 176.600 0.251 0.000 0.994 167 E CA 1.406 57.929 56.400 0.205 0.000 0.801 167 E CB -0.429 29.383 29.700 0.185 0.000 0.743 167 E HN 0.364 nan 8.360 nan 0.000 0.453 168 W N 0.656 122.043 121.300 0.145 0.000 2.355 168 W HA -0.126 4.547 4.660 0.021 0.000 0.309 168 W C 1.896 178.568 176.519 0.255 0.000 1.206 168 W CA 1.919 59.361 57.345 0.161 0.000 1.284 168 W CB -0.377 29.067 29.460 -0.027 0.000 1.145 168 W HN 0.116 nan 8.180 nan 0.000 0.502 169 L N 0.464 121.928 121.223 0.402 0.000 2.079 169 L HA -0.267 4.093 4.340 0.033 0.000 0.210 169 L C 1.531 178.480 176.870 0.130 0.000 1.081 169 L CA 1.876 56.907 54.840 0.319 0.000 0.752 169 L CB -0.991 41.305 42.059 0.395 0.000 0.896 169 L HN 0.043 nan 8.230 nan 0.000 0.433 170 N N -1.399 117.364 118.700 0.106 0.000 2.461 170 N HA -0.068 4.692 4.740 0.033 0.000 0.188 170 N C 0.962 176.440 175.510 -0.054 0.000 1.134 170 N CA 1.019 54.089 53.050 0.033 0.000 0.878 170 N CB 0.264 38.785 38.487 0.055 0.000 0.972 170 N HN 0.360 nan 8.380 nan 0.000 0.456 171 T N -4.068 110.419 114.554 -0.113 0.000 3.111 171 T HA 0.271 4.641 4.350 0.033 0.000 0.284 171 T C -0.200 174.101 174.700 -0.665 0.000 0.983 171 T CA -0.287 61.641 62.100 -0.288 0.000 0.900 171 T CB 0.001 68.725 68.868 -0.240 0.000 1.132 171 T HN 0.010 nan 8.240 nan 0.000 0.531 172 H N 1.152 119.931 119.070 -0.484 0.000 2.949 172 H HA 0.713 5.287 4.556 0.029 0.000 0.356 172 H C -0.217 174.902 175.328 -0.348 0.000 1.212 172 H CA -0.574 55.143 56.048 -0.551 0.000 1.136 172 H CB 1.877 30.903 29.762 -1.226 0.000 1.869 172 H HN 0.263 nan 8.280 nan 0.000 0.556 173 T N -0.965 113.532 114.554 -0.096 0.000 2.930 173 T HA 0.747 5.117 4.350 0.033 0.000 0.290 173 T C -1.342 173.396 174.700 0.064 0.000 1.052 173 T CA -0.852 61.159 62.100 -0.148 0.000 1.017 173 T CB 1.545 70.334 68.868 -0.131 0.000 1.137 173 T HN 0.717 nan 8.240 nan 0.000 0.511 174 Y N -1.545 118.777 120.300 0.038 0.000 2.717 174 Y HA 0.511 5.070 4.550 0.015 0.000 0.345 174 Y C -0.302 175.633 175.900 0.058 0.000 1.187 174 Y CA -1.114 57.032 58.100 0.077 0.000 1.128 174 Y CB 0.706 39.255 38.460 0.147 0.000 1.360 174 Y HN 0.730 nan 8.280 nan 0.000 0.467 175 E N -0.388 119.943 120.200 0.218 0.000 2.660 175 E HA 0.161 4.530 4.350 0.033 0.000 0.216 175 E C -0.678 176.032 176.600 0.184 0.000 0.986 175 E CA -0.368 56.113 56.400 0.135 0.000 1.037 175 E CB 0.772 30.510 29.700 0.063 0.000 1.041 175 E HN 0.568 nan 8.360 nan 0.000 0.480 176 T N 4.724 119.439 114.554 0.269 0.000 2.778 176 T HA 0.062 4.431 4.350 0.033 0.000 0.282 176 T C -2.319 172.460 174.700 0.131 0.000 0.983 176 T CA -0.444 61.754 62.100 0.163 0.000 1.193 176 T CB 0.164 69.102 68.868 0.117 0.000 0.938 176 T HN 0.069 nan 8.240 nan 0.000 0.523 177 P HA 0.287 nan 4.420 nan 0.000 0.276 177 P C -0.383 176.917 177.300 0.000 0.000 1.235 177 P CA -0.267 62.853 63.100 0.033 0.000 0.772 177 P CB 0.394 32.090 31.700 -0.007 0.000 0.871 178 I N 4.465 125.050 120.570 0.026 0.000 2.330 178 I HA 0.238 4.427 4.170 0.033 0.000 0.286 178 I C 0.033 176.153 176.117 0.005 0.000 1.025 178 I CA -0.437 60.871 61.300 0.013 0.000 1.197 178 I CB 0.342 38.376 38.000 0.057 0.000 1.358 178 I HN 0.084 nan 8.210 nan 0.000 0.467 179 L N 5.464 126.653 121.223 -0.057 0.000 2.343 179 L HA 0.456 4.816 4.340 0.033 0.000 0.275 179 L C 0.125 177.109 176.870 0.190 0.000 1.056 179 L CA -0.992 53.840 54.840 -0.013 0.000 0.804 179 L CB 1.146 43.047 42.059 -0.264 0.000 1.203 179 L HN 0.398 nan 8.230 nan 0.000 0.440 180 K N 2.749 123.273 120.400 0.207 0.000 2.312 180 K HA 0.062 4.402 4.320 0.033 0.000 0.287 180 K C -0.771 176.024 176.600 0.325 0.000 1.062 180 K CA -0.182 56.232 56.287 0.212 0.000 0.934 180 K CB 0.465 33.006 32.500 0.067 0.000 1.027 180 K HN 0.498 nan 8.250 nan 0.000 0.478 181 W N 6.605 128.023 121.300 0.196 0.000 2.356 181 W HA 0.122 4.797 4.660 0.026 0.000 0.311 181 W C -0.861 175.524 176.519 -0.222 0.000 1.328 181 W CA -0.339 57.058 57.345 0.085 0.000 1.251 181 W CB 0.614 30.108 29.460 0.057 0.000 1.280 181 W HN 0.606 nan 8.180 nan 0.000 0.524 182 Q N 4.706 123.746 119.800 -1.267 0.000 2.678 182 Q HA 0.010 4.370 4.340 0.033 0.000 0.222 182 Q C 1.433 176.841 176.000 -0.986 0.000 1.281 182 Q CA 0.012 55.084 55.803 -1.219 0.000 0.994 182 Q CB 0.668 28.361 28.738 -1.742 0.000 1.452 182 Q HN 0.454 nan 8.270 nan 0.000 0.570 183 T N 1.115 115.458 114.554 -0.351 0.000 2.759 183 T HA -0.179 4.191 4.350 0.033 0.000 0.269 183 T C 1.362 175.996 174.700 -0.111 0.000 1.042 183 T CA 1.743 63.825 62.100 -0.030 0.000 1.140 183 T CB -0.103 68.838 68.868 0.121 0.000 0.864 183 T HN 0.690 nan 8.240 nan 0.000 0.455 184 D N 1.022 121.307 120.400 -0.192 0.000 2.378 184 D HA -0.083 4.577 4.640 0.033 0.000 0.222 184 D C 1.486 177.679 176.300 -0.178 0.000 0.980 184 D CA 0.849 54.760 54.000 -0.149 0.000 0.907 184 D CB -0.067 40.646 40.800 -0.145 0.000 0.899 184 D HN 0.367 nan 8.370 nan 0.000 0.527 185 K N -1.252 118.956 120.400 -0.319 0.000 2.462 185 K HA 0.119 4.459 4.320 0.033 0.000 0.201 185 K C 1.027 177.610 176.600 -0.028 0.000 1.268 185 K CA -0.161 55.970 56.287 -0.259 0.000 0.933 185 K CB 0.493 32.709 32.500 -0.474 0.000 1.162 185 K HN 0.062 nan 8.250 nan 0.000 0.527 186 W N 1.585 122.749 121.300 -0.226 0.000 3.127 186 W HA 0.384 5.061 4.660 0.028 0.000 0.344 186 W C 0.710 177.267 176.519 0.063 0.000 1.151 186 W CA 0.337 57.565 57.345 -0.196 0.000 1.765 186 W CB -0.214 28.858 29.460 -0.647 0.000 1.085 186 W HN 0.197 nan 8.180 nan 0.000 0.596 187 G N 1.291 110.250 108.800 0.264 0.000 2.685 187 G HA2 -0.220 3.759 3.960 0.033 0.000 0.387 187 G HA3 -0.220 3.759 3.960 0.033 0.000 0.387 187 G C -0.377 174.773 174.900 0.417 0.000 1.324 187 G CA -0.946 44.318 45.100 0.273 0.000 0.878 187 G HN 0.058 nan 8.290 nan 0.000 0.527 188 E N -0.626 119.731 120.200 0.261 0.000 2.392 188 E HA 0.279 4.648 4.350 0.033 0.000 0.264 188 E C 1.018 177.643 176.600 0.041 0.000 1.024 188 E CA -0.193 56.315 56.400 0.180 0.000 0.903 188 E CB 1.440 31.180 29.700 0.066 0.000 0.963 188 E HN 0.557 nan 8.360 nan 0.000 0.432 189 I N 2.650 123.048 120.570 -0.287 0.000 2.880 189 I HA -0.175 4.015 4.170 0.033 0.000 0.296 189 I C 1.466 177.248 176.117 -0.559 0.000 1.220 189 I CA 0.598 61.308 61.300 -0.984 0.000 1.435 189 I CB 0.508 38.030 38.000 -0.797 0.000 1.339 189 I HN 0.543 nan 8.210 nan 0.000 0.583 190 K N 4.896 124.906 120.400 -0.650 0.000 2.360 190 K HA -0.083 4.257 4.320 0.033 0.000 0.201 190 K C 1.325 177.755 176.600 -0.283 0.000 1.046 190 K CA 1.491 57.572 56.287 -0.345 0.000 0.945 190 K CB -0.003 32.328 32.500 -0.281 0.000 0.750 190 K HN 0.785 nan 8.250 nan 0.000 0.464 191 A N 0.464 123.099 122.820 -0.308 0.000 2.307 191 A HA 0.057 4.396 4.320 0.033 0.000 0.218 191 A C 0.250 177.683 177.584 -0.252 0.000 1.228 191 A CA -0.385 51.487 52.037 -0.276 0.000 0.857 191 A CB -0.450 18.410 19.000 -0.233 0.000 0.897 191 A HN 0.327 nan 8.150 nan 0.000 0.495 192 N N -0.191 118.394 118.700 -0.191 0.000 2.374 192 N HA 0.163 4.922 4.740 0.033 0.000 0.241 192 N C -1.008 174.444 175.510 -0.098 0.000 1.262 192 N CA 0.778 53.785 53.050 -0.072 0.000 0.880 192 N CB 0.064 38.519 38.487 -0.054 0.000 1.105 192 N HN 0.266 nan 8.380 nan 0.000 0.438 193 Y N 1.079 121.350 120.300 -0.049 0.000 2.468 193 Y HA 0.577 5.146 4.550 0.032 0.000 0.342 193 Y C 1.082 176.966 175.900 -0.027 0.000 1.021 193 Y CA 0.051 58.129 58.100 -0.038 0.000 1.079 193 Y CB 1.658 40.099 38.460 -0.031 0.000 1.226 193 Y HN 0.885 nan 8.280 nan 0.000 0.460 194 G N 1.951 110.835 108.800 0.139 0.000 2.796 194 G HA2 -0.217 3.762 3.960 0.033 0.000 0.226 194 G HA3 -0.217 3.762 3.960 0.033 0.000 0.226 194 G C -0.495 174.431 174.900 0.043 0.000 1.381 194 G CA -0.386 44.759 45.100 0.074 0.000 0.867 194 G HN 0.977 nan 8.290 nan 0.000 0.552 195 R N 0.029 120.548 120.500 0.031 0.000 2.637 195 R HA 0.545 4.904 4.340 0.033 0.000 0.269 195 R C 1.117 177.431 176.300 0.024 0.000 1.089 195 R CA 0.092 56.205 56.100 0.022 0.000 1.177 195 R CB 0.542 30.852 30.300 0.017 0.000 1.091 195 R HN 0.921 nan 8.270 nan 0.000 0.540 196 K N 0.000 120.414 120.400 0.023 0.000 2.780 196 K HA 0.000 4.340 4.320 0.033 0.000 0.191 196 K CA 0.000 56.302 56.287 0.025 0.000 0.838 196 K CB 0.000 32.517 32.500 0.029 0.000 1.064 196 K HN 0.000 nan 8.250 nan 0.000 0.543