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 2h88_1_C DATA FIRST_RESID 2 DATA SEQUENCE ATTAKEEMAR FWEKNTKSSR PLSPHISIYK WSLPMAMSIT HRGTGVALSL DATA SEQUENCE GVSLFSLAAL LLPEQFPHYV AVVKSLSLSP ALIYSAKFAL VFPLSYHTWN DATA SEQUENCE GIRHLVWDMG KGFKLSQVEQ SGVVVLILTL LSSAAIASE 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.587 177.584 0.005 0.000 1.274 2 A CA 0.000 52.038 52.037 0.002 0.000 0.836 2 A CB 0.000 19.000 19.000 0.001 0.000 0.831 3 T N 1.623 116.180 114.554 0.005 0.000 2.886 3 T HA 0.666 5.015 4.350 -0.002 0.000 0.292 3 T C 0.253 174.957 174.700 0.007 0.000 1.012 3 T CA 0.151 62.256 62.100 0.009 0.000 0.982 3 T CB 1.445 70.320 68.868 0.012 0.000 1.018 3 T HN 1.406 nan 8.240 nan 0.000 0.451 4 T N 0.068 114.628 114.554 0.010 0.000 2.856 4 T HA 0.454 4.803 4.350 -0.002 0.000 0.306 4 T C 1.766 176.472 174.700 0.009 0.000 1.062 4 T CA -0.214 61.891 62.100 0.008 0.000 1.083 4 T CB 0.643 69.517 68.868 0.011 0.000 0.984 4 T HN 0.650 nan 8.240 nan 0.000 0.542 5 A N 1.475 124.298 122.820 0.005 0.000 1.908 5 A HA -0.079 4.240 4.320 -0.002 0.000 0.218 5 A C 2.408 180.002 177.584 0.016 0.000 1.181 5 A CA 1.466 53.503 52.037 0.001 0.000 0.627 5 A CB -0.774 18.223 19.000 -0.006 0.000 0.818 5 A HN 0.923 nan 8.150 nan 0.000 0.445 6 K N -0.375 120.038 120.400 0.022 0.000 2.097 6 K HA -0.165 4.154 4.320 -0.002 0.000 0.206 6 K C 1.899 178.532 176.600 0.054 0.000 1.049 6 K CA 1.639 57.949 56.287 0.039 0.000 0.933 6 K CB -0.181 32.338 32.500 0.032 0.000 0.717 6 K HN 0.668 nan 8.250 nan 0.000 0.442 7 E N 0.748 120.974 120.200 0.043 0.000 2.107 7 E HA -0.158 4.191 4.350 -0.002 0.000 0.191 7 E C 1.886 178.522 176.600 0.060 0.000 0.982 7 E CA 0.862 57.291 56.400 0.050 0.000 0.809 7 E CB 0.057 29.778 29.700 0.035 0.000 0.756 7 E HN 0.329 nan 8.360 nan 0.000 0.459 8 E N 0.619 120.845 120.200 0.045 0.000 2.077 8 E HA -0.177 4.171 4.350 -0.002 0.000 0.193 8 E C 2.068 178.711 176.600 0.072 0.000 0.989 8 E CA 1.131 57.557 56.400 0.043 0.000 0.800 8 E CB -0.045 29.662 29.700 0.010 0.000 0.746 8 E HN 0.251 nan 8.360 nan 0.000 0.452 9 M N 0.225 119.871 119.600 0.077 0.000 2.117 9 M HA -0.151 4.328 4.480 -0.002 0.000 0.262 9 M C 2.492 178.975 176.300 0.306 0.000 1.065 9 M CA 1.440 56.825 55.300 0.142 0.000 1.114 9 M CB -0.208 32.486 32.600 0.156 0.000 1.361 9 M HN 0.140 nan 8.290 nan 0.000 0.408 10 A N 0.563 123.525 122.820 0.237 0.000 1.902 10 A HA -0.159 4.160 4.320 -0.002 0.000 0.217 10 A C 2.147 179.861 177.584 0.217 0.000 1.181 10 A CA 1.564 53.751 52.037 0.250 0.000 0.623 10 A CB -0.613 18.474 19.000 0.144 0.000 0.818 10 A HN 0.432 nan 8.150 nan 0.000 0.443 11 R N -1.879 118.709 120.500 0.147 0.000 2.096 11 R HA -0.109 4.230 4.340 -0.002 0.000 0.235 11 R C 2.013 178.367 176.300 0.090 0.000 1.127 11 R CA 1.519 57.679 56.100 0.100 0.000 0.968 11 R CB -0.533 29.807 30.300 0.066 0.000 0.861 11 R HN 0.634 nan 8.270 nan 0.000 0.440 12 F N 0.109 120.007 119.950 -0.086 0.000 2.095 12 F HA -0.237 4.288 4.527 -0.003 0.000 0.298 12 F C 1.546 177.176 175.800 -0.284 0.000 1.104 12 F CA 1.484 59.339 58.000 -0.241 0.000 1.232 12 F CB -0.236 38.527 39.000 -0.396 0.000 0.987 12 F HN -0.009 nan 8.300 nan 0.000 0.475 13 W N 0.692 122.077 121.300 0.142 0.000 2.418 13 W HA -0.084 4.576 4.660 0.000 0.000 0.292 13 W C 2.607 179.079 176.519 -0.077 0.000 1.213 13 W CA 0.993 58.333 57.345 -0.009 0.000 1.283 13 W CB -0.519 29.011 29.460 0.116 0.000 1.119 13 W HN 0.013 nan 8.180 nan 0.000 0.542 14 E N 1.481 121.780 120.200 0.166 0.000 2.051 14 E HA -0.261 4.088 4.350 -0.002 0.000 0.192 14 E C 2.005 178.604 176.600 -0.002 0.000 0.991 14 E CA 1.549 57.998 56.400 0.081 0.000 0.799 14 E CB -0.307 29.435 29.700 0.071 0.000 0.748 14 E HN 0.296 nan 8.360 nan 0.000 0.449 15 K N 0.136 120.497 120.400 -0.064 0.000 2.002 15 K HA -0.134 4.185 4.320 -0.002 0.000 0.209 15 K C 1.850 178.353 176.600 -0.162 0.000 1.048 15 K CA 1.471 57.693 56.287 -0.109 0.000 0.930 15 K CB -0.115 32.307 32.500 -0.128 0.000 0.714 15 K HN 0.030 nan 8.250 nan 0.000 0.438 16 N N 0.396 118.913 118.700 -0.305 0.000 2.216 16 N HA -0.109 4.629 4.740 -0.002 0.000 0.183 16 N C 1.842 177.269 175.510 -0.139 0.000 1.017 16 N CA 1.860 54.720 53.050 -0.316 0.000 0.861 16 N CB -0.308 37.788 38.487 -0.651 0.000 0.986 16 N HN 0.505 nan 8.380 nan 0.000 0.428 17 T N -0.363 114.163 114.554 -0.046 0.000 2.995 17 T HA -0.075 4.274 4.350 -0.002 0.000 0.269 17 T C 1.503 176.207 174.700 0.008 0.000 1.091 17 T CA 0.855 62.974 62.100 0.033 0.000 1.128 17 T CB -0.083 68.848 68.868 0.104 0.000 0.891 17 T HN 0.381 nan 8.240 nan 0.000 0.492 18 K N 1.664 122.057 120.400 -0.011 0.000 2.372 18 K HA 0.255 4.574 4.320 -0.002 0.000 0.200 18 K C 0.839 177.426 176.600 -0.021 0.000 1.022 18 K CA -0.256 56.026 56.287 -0.009 0.000 1.125 18 K CB 0.308 32.806 32.500 -0.004 0.000 0.855 18 K HN 0.427 nan 8.250 nan 0.000 0.524 19 S N -0.428 115.249 115.700 -0.038 0.000 2.713 19 S HA 0.222 4.691 4.470 -0.002 0.000 0.277 19 S C 0.597 175.181 174.600 -0.028 0.000 1.168 19 S CA -0.695 57.480 58.200 -0.041 0.000 0.994 19 S CB 1.618 64.778 63.200 -0.067 0.000 1.054 19 S HN 0.085 nan 8.310 nan 0.000 0.555 20 S N -0.100 115.586 115.700 -0.025 0.000 2.605 20 S HA 0.234 4.703 4.470 -0.002 0.000 0.217 20 S C 0.446 175.037 174.600 -0.015 0.000 0.958 20 S CA -0.360 57.831 58.200 -0.015 0.000 0.919 20 S CB -0.316 62.877 63.200 -0.011 0.000 0.780 20 S HN 0.514 nan 8.310 nan 0.000 0.507 21 R N 2.871 123.354 120.500 -0.028 0.000 2.537 21 R HA 0.222 4.561 4.340 -0.002 0.000 0.280 21 R C -2.182 174.113 176.300 -0.009 0.000 1.058 21 R CA -0.924 55.162 56.100 -0.025 0.000 1.057 21 R CB -0.092 30.180 30.300 -0.048 0.000 0.973 21 R HN 0.208 nan 8.270 nan 0.000 0.438 22 P HA 0.124 nan 4.420 nan 0.000 0.278 22 P C -1.082 176.238 177.300 0.033 0.000 1.258 22 P CA -0.653 62.460 63.100 0.021 0.000 0.811 22 P CB 0.759 32.473 31.700 0.023 0.000 1.063 23 L N 1.514 122.771 121.223 0.058 0.000 2.275 23 L HA 0.270 4.609 4.340 -0.002 0.000 0.288 23 L C 0.461 177.394 176.870 0.105 0.000 1.046 23 L CA -0.059 54.834 54.840 0.088 0.000 0.805 23 L CB 0.750 42.880 42.059 0.119 0.000 1.193 23 L HN 0.523 nan 8.230 nan 0.000 0.426 24 S N 6.181 121.945 115.700 0.106 0.000 2.572 24 S HA 0.446 4.915 4.470 -0.002 0.000 0.279 24 S C -2.197 172.496 174.600 0.156 0.000 1.341 24 S CA -0.994 57.267 58.200 0.102 0.000 1.043 24 S CB 0.045 63.297 63.200 0.088 0.000 0.887 24 S HN 0.627 nan 8.310 nan 0.000 0.516 25 P HA 0.179 nan 4.420 nan 0.000 0.270 25 P C 0.117 177.464 177.300 0.078 0.000 1.223 25 P CA -0.059 63.045 63.100 0.006 0.000 0.785 25 P CB 0.459 32.141 31.700 -0.029 0.000 0.923 26 H N 0.104 119.220 119.070 0.076 0.000 4.628 26 H HA 0.114 4.668 4.556 -0.002 0.000 0.104 26 H C 1.532 176.917 175.328 0.096 0.000 1.244 26 H CA -0.163 55.934 56.048 0.083 0.000 0.821 26 H CB -0.607 29.179 29.762 0.040 0.000 1.330 26 H HN 0.191 nan 8.280 nan 0.000 0.172 27 I N 3.095 123.714 120.570 0.082 0.000 2.335 27 I HA -0.231 3.938 4.170 -0.002 0.000 0.251 27 I C 2.193 178.373 176.117 0.104 0.000 1.129 27 I CA 1.895 63.272 61.300 0.128 0.000 1.402 27 I CB -0.511 37.620 38.000 0.219 0.000 1.069 27 I HN 0.533 nan 8.210 nan 0.000 0.424 28 S N 0.048 115.738 115.700 -0.017 0.000 2.481 28 S HA -0.050 4.419 4.470 -0.002 0.000 0.231 28 S C 1.570 176.208 174.600 0.062 0.000 0.996 28 S CA 0.887 59.107 58.200 0.033 0.000 0.942 28 S CB -0.650 62.532 63.200 -0.031 0.000 0.768 28 S HN 0.573 nan 8.310 nan 0.000 0.520 29 I N -4.133 116.473 120.570 0.060 0.000 4.327 29 I HA 0.496 4.665 4.170 -0.002 0.000 0.331 29 I C 0.087 176.224 176.117 0.033 0.000 1.348 29 I CA -1.178 60.150 61.300 0.048 0.000 1.152 29 I CB -0.428 37.586 38.000 0.023 0.000 1.151 29 I HN 0.047 nan 8.210 nan 0.000 0.410 30 Y N 3.423 123.710 120.300 -0.022 0.000 2.425 30 Y HA 0.292 4.841 4.550 -0.001 0.000 0.331 30 Y C 0.928 176.773 175.900 -0.092 0.000 1.157 30 Y CA -0.210 57.840 58.100 -0.083 0.000 1.372 30 Y CB 0.602 38.961 38.460 -0.169 0.000 1.253 30 Y HN 0.064 nan 8.280 nan 0.000 0.536 31 K N 5.481 125.629 120.400 -0.419 0.000 2.368 31 K HA 0.045 4.364 4.320 -0.002 0.000 0.282 31 K C -1.085 175.528 176.600 0.022 0.000 1.035 31 K CA -0.272 55.945 56.287 -0.116 0.000 0.973 31 K CB 0.404 32.804 32.500 -0.166 0.000 0.957 31 K HN 0.646 nan 8.250 nan 0.000 0.474 32 W N 2.069 123.428 121.300 0.098 0.000 2.161 32 W HA 0.117 4.775 4.660 -0.004 0.000 0.344 32 W C 0.558 177.138 176.519 0.103 0.000 1.262 32 W CA 0.040 57.462 57.345 0.127 0.000 1.270 32 W CB 1.034 30.552 29.460 0.097 0.000 1.126 32 W HN 0.621 nan 8.180 nan 0.000 0.598 33 S N 0.900 116.808 115.700 0.346 0.000 2.667 33 S HA 0.399 4.868 4.470 -0.002 0.000 0.292 33 S C 0.002 174.761 174.600 0.264 0.000 1.126 33 S CA -0.814 57.529 58.200 0.238 0.000 0.881 33 S CB 1.469 64.765 63.200 0.161 0.000 1.132 33 S HN 0.411 nan 8.310 nan 0.000 0.492 34 L N 1.489 122.829 121.223 0.195 0.000 2.017 34 L HA 0.207 4.546 4.340 -0.002 0.000 0.208 34 L C -1.153 175.844 176.870 0.212 0.000 1.073 34 L CA 1.675 56.629 54.840 0.190 0.000 0.745 34 L CB -1.826 40.319 42.059 0.143 0.000 0.894 34 L HN 0.568 nan 8.230 nan 0.000 0.432 35 P HA -0.184 nan 4.420 nan 0.000 0.216 35 P C 2.036 179.461 177.300 0.208 0.000 1.150 35 P CA 1.576 64.787 63.100 0.186 0.000 0.837 35 P CB -0.128 31.654 31.700 0.137 0.000 0.786 36 M N -0.790 118.937 119.600 0.211 0.000 2.099 36 M HA -0.131 4.348 4.480 -0.002 0.000 0.262 36 M C 1.932 178.487 176.300 0.425 0.000 1.067 36 M CA 2.070 57.502 55.300 0.220 0.000 1.124 36 M CB -0.435 32.225 32.600 0.099 0.000 1.353 36 M HN -0.119 nan 8.290 nan 0.000 0.410 37 A N 0.382 123.514 122.820 0.522 0.000 1.933 37 A HA -0.179 4.140 4.320 -0.002 0.000 0.218 37 A C 2.028 179.805 177.584 0.321 0.000 1.175 37 A CA 1.789 54.090 52.037 0.441 0.000 0.628 37 A CB -0.681 18.472 19.000 0.255 0.000 0.814 37 A HN 0.632 nan 8.150 nan 0.000 0.444 38 M N -0.977 118.818 119.600 0.324 0.000 2.296 38 M HA -0.087 4.391 4.480 -0.002 0.000 0.265 38 M C 2.456 179.015 176.300 0.432 0.000 1.064 38 M CA 1.409 56.948 55.300 0.398 0.000 1.109 38 M CB -0.223 32.603 32.600 0.376 0.000 1.396 38 M HN 0.522 nan 8.290 nan 0.000 0.430 39 S N 1.444 117.358 115.700 0.358 0.000 2.355 39 S HA -0.109 4.360 4.470 -0.002 0.000 0.222 39 S C 1.779 176.591 174.600 0.353 0.000 1.031 39 S CA 1.346 59.761 58.200 0.357 0.000 0.993 39 S CB -0.348 63.005 63.200 0.255 0.000 0.859 39 S HN 0.564 nan 8.310 nan 0.000 0.453 40 I N -0.611 120.152 120.570 0.322 0.000 2.546 40 I HA 0.014 4.182 4.170 -0.002 0.000 0.255 40 I C 2.081 178.335 176.117 0.228 0.000 1.163 40 I CA 1.328 62.793 61.300 0.275 0.000 1.457 40 I CB -1.056 37.127 38.000 0.305 0.000 1.092 40 I HN 0.111 nan 8.210 nan 0.000 0.434 41 T N -0.019 114.668 114.554 0.223 0.000 2.867 41 T HA -0.182 4.167 4.350 -0.002 0.000 0.268 41 T C 1.768 176.602 174.700 0.224 0.000 1.057 41 T CA 1.959 64.117 62.100 0.096 0.000 1.136 41 T CB -0.518 68.282 68.868 -0.112 0.000 0.874 41 T HN 0.547 nan 8.240 nan 0.000 0.466 42 H N 1.405 120.702 119.070 0.378 0.000 2.353 42 H HA 0.037 4.594 4.556 0.002 0.000 0.300 42 H C 2.467 177.997 175.328 0.337 0.000 1.090 42 H CA 1.785 58.105 56.048 0.454 0.000 1.327 42 H CB -0.034 29.947 29.762 0.365 0.000 1.383 42 H HN 0.218 nan 8.280 nan 0.000 0.508 43 R N -0.335 120.320 120.500 0.258 0.000 2.075 43 R HA -0.065 4.274 4.340 -0.002 0.000 0.232 43 R C 2.513 178.862 176.300 0.082 0.000 1.126 43 R CA 1.469 57.658 56.100 0.149 0.000 0.963 43 R CB -0.663 29.733 30.300 0.160 0.000 0.858 43 R HN 0.434 nan 8.270 nan 0.000 0.435 44 G N -0.345 108.508 108.800 0.088 0.000 2.418 44 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.217 44 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.217 44 G C 1.502 176.408 174.900 0.010 0.000 1.158 44 G CA 1.269 46.394 45.100 0.042 0.000 0.771 44 G HN 0.558 nan 8.290 nan 0.000 0.545 45 T N -0.937 113.634 114.554 0.027 0.000 2.821 45 T HA 0.066 4.415 4.350 -0.002 0.000 0.267 45 T C 2.460 177.069 174.700 -0.150 0.000 1.046 45 T CA 1.591 63.690 62.100 -0.002 0.000 1.139 45 T CB -0.693 68.247 68.868 0.119 0.000 0.871 45 T HN 0.240 nan 8.240 nan 0.000 0.454 46 G N 1.235 109.917 108.800 -0.197 0.000 2.446 46 G HA2 -0.156 3.803 3.960 -0.002 0.000 0.217 46 G HA3 -0.156 3.803 3.960 -0.002 0.000 0.217 46 G C 1.662 176.439 174.900 -0.206 0.000 1.168 46 G CA 1.008 45.864 45.100 -0.408 0.000 0.771 46 G HN 0.476 nan 8.290 nan 0.000 0.551 47 V N 1.525 121.384 119.914 -0.092 0.000 2.343 47 V HA -0.118 4.001 4.120 -0.002 0.000 0.247 47 V C 3.328 179.384 176.094 -0.062 0.000 1.051 47 V CA 2.003 64.269 62.300 -0.057 0.000 1.036 47 V CB -0.827 30.985 31.823 -0.018 0.000 0.654 47 V HN 0.487 nan 8.190 nan 0.000 0.451 48 A N -0.298 122.485 122.820 -0.062 0.000 1.902 48 A HA -0.159 4.160 4.320 -0.002 0.000 0.217 48 A C 2.215 179.757 177.584 -0.070 0.000 1.181 48 A CA 1.751 53.758 52.037 -0.050 0.000 0.623 48 A CB -0.531 18.448 19.000 -0.034 0.000 0.818 48 A HN 0.504 nan 8.150 nan 0.000 0.443 49 L N -0.707 120.444 121.223 -0.120 0.000 2.083 49 L HA -0.153 4.186 4.340 -0.002 0.000 0.209 49 L C 2.845 179.647 176.870 -0.113 0.000 1.083 49 L CA 1.422 56.178 54.840 -0.140 0.000 0.752 49 L CB -0.367 41.548 42.059 -0.239 0.000 0.899 49 L HN 0.331 nan 8.230 nan 0.000 0.433 50 S N -0.155 115.480 115.700 -0.108 0.000 2.368 50 S HA -0.058 4.411 4.470 -0.002 0.000 0.224 50 S C 1.942 176.516 174.600 -0.042 0.000 1.029 50 S CA 0.961 59.116 58.200 -0.074 0.000 0.988 50 S CB -0.154 63.007 63.200 -0.065 0.000 0.838 50 S HN 0.281 nan 8.310 nan 0.000 0.462 51 L N 0.884 122.086 121.223 -0.035 0.000 2.083 51 L HA -0.058 4.281 4.340 -0.002 0.000 0.209 51 L C 2.696 179.564 176.870 -0.003 0.000 1.083 51 L CA 1.142 55.972 54.840 -0.015 0.000 0.752 51 L CB -1.138 40.913 42.059 -0.013 0.000 0.899 51 L HN 0.398 nan 8.230 nan 0.000 0.433 52 G N -0.125 108.666 108.800 -0.014 0.000 2.433 52 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.216 52 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.216 52 G C 1.599 176.516 174.900 0.029 0.000 1.186 52 G CA 0.876 45.978 45.100 0.004 0.000 0.779 52 G HN 0.167 nan 8.290 nan 0.000 0.543 53 V N 0.987 120.895 119.914 -0.009 0.000 2.407 53 V HA -0.177 3.942 4.120 -0.002 0.000 0.248 53 V C 3.121 179.258 176.094 0.071 0.000 1.055 53 V CA 2.208 64.511 62.300 0.005 0.000 1.049 53 V CB -0.428 31.366 31.823 -0.048 0.000 0.662 53 V HN 0.350 nan 8.190 nan 0.000 0.455 54 S N -0.274 115.448 115.700 0.038 0.000 2.383 54 S HA -0.045 4.424 4.470 -0.002 0.000 0.227 54 S C 1.875 176.504 174.600 0.048 0.000 1.026 54 S CA 1.254 59.477 58.200 0.037 0.000 0.981 54 S CB -0.249 62.958 63.200 0.012 0.000 0.818 54 S HN 0.460 nan 8.310 nan 0.000 0.472 55 L N -0.190 121.065 121.223 0.054 0.000 2.056 55 L HA -0.077 4.262 4.340 -0.002 0.000 0.207 55 L C 2.196 179.099 176.870 0.055 0.000 1.078 55 L CA 1.254 56.118 54.840 0.041 0.000 0.749 55 L CB -0.488 41.594 42.059 0.039 0.000 0.901 55 L HN 0.298 nan 8.230 nan 0.000 0.433 56 F N 0.302 120.231 119.950 -0.034 0.000 2.075 56 F HA -0.289 4.229 4.527 -0.015 0.000 0.297 56 F C 2.882 178.659 175.800 -0.039 0.000 1.113 56 F CA 1.912 59.890 58.000 -0.038 0.000 1.218 56 F CB -0.324 38.644 39.000 -0.053 0.000 0.984 56 F HN -0.072 nan 8.300 nan 0.000 0.472 57 S N 0.104 115.902 115.700 0.163 0.000 2.374 57 S HA -0.218 4.251 4.470 -0.002 0.000 0.227 57 S C 1.981 176.550 174.600 -0.052 0.000 1.037 57 S CA 1.558 59.794 58.200 0.061 0.000 1.024 57 S CB -0.712 62.542 63.200 0.090 0.000 0.861 57 S HN 0.405 nan 8.310 nan 0.000 0.456 58 L N 1.368 122.565 121.223 -0.043 0.000 2.109 58 L HA 0.201 4.540 4.340 -0.002 0.000 0.207 58 L C 2.387 179.199 176.870 -0.097 0.000 1.086 58 L CA 1.845 56.652 54.840 -0.054 0.000 0.760 58 L CB -1.013 41.027 42.059 -0.031 0.000 0.910 58 L HN 0.291 nan 8.230 nan 0.000 0.437 59 A N -0.530 122.198 122.820 -0.152 0.000 1.930 59 A HA -0.073 4.246 4.320 -0.002 0.000 0.217 59 A C 2.444 179.898 177.584 -0.218 0.000 1.175 59 A CA 1.543 53.463 52.037 -0.196 0.000 0.627 59 A CB -1.047 17.798 19.000 -0.258 0.000 0.815 59 A HN 0.528 nan 8.150 nan 0.000 0.443 60 A N -0.254 122.387 122.820 -0.298 0.000 1.933 60 A HA -0.044 4.275 4.320 -0.002 0.000 0.218 60 A C 2.093 179.613 177.584 -0.107 0.000 1.175 60 A CA 1.553 53.449 52.037 -0.235 0.000 0.628 60 A CB -0.527 18.314 19.000 -0.266 0.000 0.814 60 A HN 0.479 nan 8.150 nan 0.000 0.444 61 L N -1.229 119.942 121.223 -0.088 0.000 2.341 61 L HA 0.051 4.390 4.340 -0.002 0.000 0.214 61 L C 1.924 178.771 176.870 -0.039 0.000 1.115 61 L CA 0.493 55.304 54.840 -0.048 0.000 0.820 61 L CB -0.142 41.895 42.059 -0.037 0.000 0.944 61 L HN 0.334 nan 8.230 nan 0.000 0.452 62 L N -1.260 119.933 121.223 -0.050 0.000 2.672 62 L HA 0.200 4.538 4.340 -0.002 0.000 0.236 62 L C 0.679 177.535 176.870 -0.025 0.000 1.092 62 L CA -0.194 54.625 54.840 -0.035 0.000 0.887 62 L CB 0.333 42.370 42.059 -0.037 0.000 1.168 62 L HN 0.077 nan 8.230 nan 0.000 0.502 63 L N 1.263 122.468 121.223 -0.030 0.000 2.417 63 L HA 0.107 4.446 4.340 -0.002 0.000 0.268 63 L C -0.983 175.921 176.870 0.057 0.000 1.158 63 L CA -1.281 53.568 54.840 0.014 0.000 0.819 63 L CB 0.647 42.697 42.059 -0.015 0.000 1.112 63 L HN -0.143 nan 8.230 nan 0.000 0.458 64 P HA -0.079 nan 4.420 nan 0.000 0.215 64 P C -0.073 177.224 177.300 -0.006 0.000 1.157 64 P CA 1.120 64.230 63.100 0.018 0.000 0.863 64 P CB 0.249 31.945 31.700 -0.007 0.000 0.787 65 E N -0.358 119.844 120.200 0.004 0.000 2.254 65 E HA 0.247 4.596 4.350 -0.002 0.000 0.261 65 E C 0.230 176.892 176.600 0.104 0.000 1.051 65 E CA -0.400 55.921 56.400 -0.132 0.000 0.902 65 E CB 0.521 29.794 29.700 -0.712 0.000 1.168 65 E HN 0.197 nan 8.360 nan 0.000 0.423 66 Q N -0.031 119.803 119.800 0.057 0.000 2.185 66 Q HA 0.172 4.511 4.340 -0.002 0.000 0.225 66 Q C 0.843 177.030 176.000 0.311 0.000 0.983 66 Q CA -0.580 55.331 55.803 0.180 0.000 0.950 66 Q CB 0.533 29.346 28.738 0.124 0.000 1.176 66 Q HN 0.417 nan 8.270 nan 0.000 0.510 67 F N 2.218 122.281 119.950 0.188 0.000 2.063 67 F HA -0.166 4.360 4.527 -0.002 0.000 0.298 67 F C -0.908 175.017 175.800 0.207 0.000 1.109 67 F CA 1.836 59.976 58.000 0.233 0.000 1.212 67 F CB -1.101 38.000 39.000 0.169 0.000 0.973 67 F HN 0.551 nan 8.300 nan 0.000 0.480 68 P HA -0.229 nan 4.420 nan 0.000 0.216 68 P C 1.741 178.985 177.300 -0.092 0.000 1.150 68 P CA 1.957 65.047 63.100 -0.016 0.000 0.843 68 P CB -0.437 31.302 31.700 0.065 0.000 0.787 69 H N -1.130 117.837 119.070 -0.172 0.000 2.353 69 H HA -0.157 4.397 4.556 -0.003 0.000 0.300 69 H C 1.633 176.755 175.328 -0.344 0.000 1.090 69 H CA 1.711 57.585 56.048 -0.289 0.000 1.327 69 H CB -0.722 28.784 29.762 -0.428 0.000 1.383 69 H HN 0.189 nan 8.280 nan 0.000 0.508 70 Y N -0.025 120.231 120.300 -0.074 0.000 2.314 70 Y HA -0.122 4.430 4.550 0.004 0.000 0.293 70 Y C 3.056 178.792 175.900 -0.273 0.000 1.129 70 Y CA 0.864 58.877 58.100 -0.145 0.000 1.201 70 Y CB -0.135 38.277 38.460 -0.080 0.000 0.999 70 Y HN -0.007 nan 8.280 nan 0.000 0.541 71 V N -0.162 119.600 119.914 -0.253 0.000 2.343 71 V HA -0.331 3.788 4.120 -0.002 0.000 0.247 71 V C 2.488 178.482 176.094 -0.167 0.000 1.051 71 V CA 1.722 63.874 62.300 -0.247 0.000 1.036 71 V CB -1.209 30.430 31.823 -0.307 0.000 0.654 71 V HN 0.476 nan 8.190 nan 0.000 0.451 72 A N -0.408 122.292 122.820 -0.201 0.000 1.902 72 A HA -0.185 4.134 4.320 -0.002 0.000 0.217 72 A C 2.476 179.948 177.584 -0.188 0.000 1.181 72 A CA 2.016 53.945 52.037 -0.180 0.000 0.623 72 A CB -0.801 18.077 19.000 -0.204 0.000 0.818 72 A HN 0.354 nan 8.150 nan 0.000 0.443 73 V N -0.139 119.615 119.914 -0.266 0.000 2.343 73 V HA -0.203 3.916 4.120 -0.002 0.000 0.247 73 V C 2.389 178.428 176.094 -0.092 0.000 1.051 73 V CA 2.512 64.694 62.300 -0.196 0.000 1.036 73 V CB -0.420 31.272 31.823 -0.218 0.000 0.654 73 V HN 0.331 nan 8.190 nan 0.000 0.451 74 V N 0.071 119.944 119.914 -0.069 0.000 2.358 74 V HA -0.247 3.872 4.120 -0.002 0.000 0.246 74 V C 2.534 178.608 176.094 -0.032 0.000 1.047 74 V CA 2.460 64.741 62.300 -0.032 0.000 1.035 74 V CB -0.832 30.980 31.823 -0.018 0.000 0.658 74 V HN 0.544 nan 8.190 nan 0.000 0.452 75 K N 0.952 121.325 120.400 -0.045 0.000 2.152 75 K HA -0.180 4.139 4.320 -0.002 0.000 0.206 75 K C 2.356 178.937 176.600 -0.032 0.000 1.048 75 K CA 1.732 58.000 56.287 -0.033 0.000 0.933 75 K CB -0.381 32.095 32.500 -0.039 0.000 0.721 75 K HN 0.632 nan 8.250 nan 0.000 0.447 76 S N 1.137 116.809 115.700 -0.047 0.000 2.447 76 S HA -0.069 4.400 4.470 -0.002 0.000 0.233 76 S C 1.829 176.413 174.600 -0.026 0.000 1.006 76 S CA 0.726 58.902 58.200 -0.041 0.000 0.957 76 S CB -0.421 62.745 63.200 -0.057 0.000 0.773 76 S HN 0.235 nan 8.310 nan 0.000 0.507 77 L N 0.978 122.188 121.223 -0.020 0.000 2.478 77 L HA 0.164 4.503 4.340 -0.002 0.000 0.223 77 L C 0.746 177.614 176.870 -0.004 0.000 1.140 77 L CA 0.165 54.999 54.840 -0.010 0.000 0.842 77 L CB -0.994 41.062 42.059 -0.004 0.000 0.953 77 L HN 0.202 nan 8.230 nan 0.000 0.452 78 S N 1.054 116.752 115.700 -0.004 0.000 3.524 78 S HA -0.141 4.328 4.470 -0.002 0.000 0.377 78 S C 0.359 174.964 174.600 0.007 0.000 0.949 78 S CA 0.173 58.374 58.200 0.002 0.000 1.264 78 S CB -1.830 61.370 63.200 -0.000 0.000 0.918 78 S HN 0.281 nan 8.310 nan 0.000 0.517 79 L N 0.978 122.208 121.223 0.012 0.000 2.464 79 L HA 0.282 4.621 4.340 -0.002 0.000 0.264 79 L C 1.205 178.088 176.870 0.023 0.000 1.199 79 L CA -0.239 54.611 54.840 0.017 0.000 0.818 79 L CB 0.416 42.489 42.059 0.022 0.000 1.102 79 L HN 0.457 nan 8.230 nan 0.000 0.473 80 S N 1.822 117.536 115.700 0.024 0.000 2.544 80 S HA 0.061 4.530 4.470 -0.002 0.000 0.290 80 S C -1.543 173.081 174.600 0.040 0.000 1.276 80 S CA -0.974 57.242 58.200 0.026 0.000 1.075 80 S CB 0.699 63.914 63.200 0.024 0.000 0.849 80 S HN 0.373 nan 8.310 nan 0.000 0.494 81 P HA 0.001 nan 4.420 nan 0.000 0.220 81 P C 1.241 178.594 177.300 0.090 0.000 1.148 81 P CA 1.256 64.392 63.100 0.059 0.000 0.803 81 P CB -0.009 31.715 31.700 0.040 0.000 0.782 82 A N -0.551 122.306 122.820 0.062 0.000 1.930 82 A HA -0.153 4.166 4.320 -0.002 0.000 0.217 82 A C 2.064 179.728 177.584 0.133 0.000 1.175 82 A CA 1.260 53.344 52.037 0.078 0.000 0.627 82 A CB -1.539 17.477 19.000 0.026 0.000 0.815 82 A HN 0.168 nan 8.150 nan 0.000 0.443 83 L N -0.154 121.123 121.223 0.089 0.000 2.056 83 L HA -0.035 4.304 4.340 -0.002 0.000 0.207 83 L C 2.146 179.074 176.870 0.096 0.000 1.078 83 L CA 1.605 56.493 54.840 0.080 0.000 0.749 83 L CB -0.395 41.695 42.059 0.051 0.000 0.901 83 L HN 0.409 nan 8.230 nan 0.000 0.433 84 I N -1.559 119.073 120.570 0.102 0.000 2.315 84 I HA -0.318 3.851 4.170 -0.002 0.000 0.248 84 I C 2.346 178.543 176.117 0.132 0.000 1.117 84 I CA 1.452 62.812 61.300 0.100 0.000 1.404 84 I CB -0.371 37.685 38.000 0.092 0.000 1.071 84 I HN 0.367 nan 8.210 nan 0.000 0.419 85 Y N 1.375 121.709 120.300 0.057 0.000 2.181 85 Y HA -0.276 4.274 4.550 0.000 0.000 0.288 85 Y C 2.701 178.668 175.900 0.111 0.000 1.146 85 Y CA 1.876 60.023 58.100 0.078 0.000 1.164 85 Y CB -0.243 38.249 38.460 0.054 0.000 0.982 85 Y HN 0.038 nan 8.280 nan 0.000 0.515 86 S N 0.275 116.057 115.700 0.136 0.000 2.383 86 S HA -0.151 4.318 4.470 -0.002 0.000 0.227 86 S C 2.235 176.870 174.600 0.058 0.000 1.026 86 S CA 0.938 59.177 58.200 0.065 0.000 0.981 86 S CB -0.696 62.560 63.200 0.094 0.000 0.818 86 S HN 0.639 nan 8.310 nan 0.000 0.472 87 A N 1.790 124.642 122.820 0.055 0.000 1.930 87 A HA -0.064 4.255 4.320 -0.002 0.000 0.217 87 A C 2.039 179.646 177.584 0.039 0.000 1.175 87 A CA 1.235 53.303 52.037 0.051 0.000 0.627 87 A CB -0.347 18.682 19.000 0.049 0.000 0.815 87 A HN 0.409 nan 8.150 nan 0.000 0.443 88 K N -1.607 118.798 120.400 0.007 0.000 2.097 88 K HA -0.086 4.233 4.320 -0.002 0.000 0.205 88 K C 1.748 178.332 176.600 -0.026 0.000 1.050 88 K CA 1.407 57.684 56.287 -0.016 0.000 0.938 88 K CB -0.304 32.174 32.500 -0.037 0.000 0.718 88 K HN 0.504 nan 8.250 nan 0.000 0.442 89 F N 1.709 121.534 119.950 -0.208 0.000 2.075 89 F HA -0.224 4.302 4.527 -0.001 0.000 0.297 89 F C 2.225 178.035 175.800 0.017 0.000 1.113 89 F CA 1.589 59.504 58.000 -0.141 0.000 1.218 89 F CB -0.300 38.569 39.000 -0.219 0.000 0.984 89 F HN -0.028 nan 8.300 nan 0.000 0.472 90 A N 0.251 123.187 122.820 0.194 0.000 1.972 90 A HA -0.128 4.191 4.320 -0.002 0.000 0.219 90 A C 2.271 179.888 177.584 0.055 0.000 1.169 90 A CA 1.690 53.803 52.037 0.126 0.000 0.635 90 A CB -1.078 17.985 19.000 0.105 0.000 0.810 90 A HN 0.521 nan 8.150 nan 0.000 0.446 91 L N -1.312 119.926 121.223 0.024 0.000 2.072 91 L HA -0.069 4.270 4.340 -0.002 0.000 0.205 91 L C 2.451 179.308 176.870 -0.022 0.000 1.079 91 L CA 1.060 55.904 54.840 0.006 0.000 0.752 91 L CB -0.227 41.835 42.059 0.004 0.000 0.906 91 L HN 0.322 nan 8.230 nan 0.000 0.436 92 V N -1.037 118.837 119.914 -0.066 0.000 3.052 92 V HA -0.193 3.926 4.120 -0.002 0.000 0.254 92 V C 2.115 178.127 176.094 -0.135 0.000 1.100 92 V CA 0.779 63.017 62.300 -0.104 0.000 1.112 92 V CB -0.073 31.675 31.823 -0.125 0.000 0.738 92 V HN 0.330 nan 8.190 nan 0.000 0.469 93 F N 3.075 122.850 119.950 -0.291 0.000 2.065 93 F HA -0.089 4.435 4.527 -0.004 0.000 0.298 93 F C 0.049 175.819 175.800 -0.049 0.000 1.112 93 F CA 2.737 60.578 58.000 -0.265 0.000 1.212 93 F CB -1.259 37.545 39.000 -0.327 0.000 0.975 93 F HN 0.267 nan 8.300 nan 0.000 0.476 94 P HA -0.178 nan 4.420 nan 0.000 0.218 94 P C 1.947 179.275 177.300 0.046 0.000 1.149 94 P CA 1.310 64.486 63.100 0.127 0.000 0.817 94 P CB -0.244 31.521 31.700 0.108 0.000 0.785 95 L N -0.030 121.176 121.223 -0.028 0.000 2.109 95 L HA -0.010 4.329 4.340 -0.002 0.000 0.207 95 L C 2.671 179.501 176.870 -0.067 0.000 1.086 95 L CA 1.877 56.685 54.840 -0.052 0.000 0.760 95 L CB -1.524 40.480 42.059 -0.092 0.000 0.910 95 L HN -0.102 nan 8.230 nan 0.000 0.437 96 S N -1.620 114.007 115.700 -0.121 0.000 2.356 96 S HA -0.279 4.190 4.470 -0.002 0.000 0.223 96 S C 2.098 176.681 174.600 -0.028 0.000 1.032 96 S CA 1.462 59.585 58.200 -0.127 0.000 1.005 96 S CB -0.667 62.454 63.200 -0.130 0.000 0.867 96 S HN 0.630 nan 8.310 nan 0.000 0.449 97 Y N 1.273 121.453 120.300 -0.201 0.000 2.097 97 Y HA -0.240 4.308 4.550 -0.003 0.000 0.282 97 Y C 2.375 178.332 175.900 0.095 0.000 1.152 97 Y CA 2.616 60.666 58.100 -0.083 0.000 1.136 97 Y CB -0.979 37.376 38.460 -0.176 0.000 0.975 97 Y HN 0.547 nan 8.280 nan 0.000 0.498 98 H N -0.738 118.436 119.070 0.173 0.000 2.352 98 H HA -0.147 4.410 4.556 0.003 0.000 0.299 98 H C 2.073 177.423 175.328 0.036 0.000 1.097 98 H CA 2.461 58.576 56.048 0.112 0.000 1.311 98 H CB -0.290 29.463 29.762 -0.015 0.000 1.377 98 H HN 0.384 nan 8.280 nan 0.000 0.504 99 T N -0.762 113.785 114.554 -0.011 0.000 2.701 99 T HA -0.181 4.168 4.350 -0.002 0.000 0.263 99 T C 1.640 176.184 174.700 -0.260 0.000 1.040 99 T CA 1.566 63.546 62.100 -0.199 0.000 1.147 99 T CB -0.518 68.100 68.868 -0.416 0.000 0.865 99 T HN 0.496 nan 8.240 nan 0.000 0.426 100 W N 1.786 122.981 121.300 -0.174 0.000 2.381 100 W HA 0.011 4.671 4.660 0.000 0.000 0.301 100 W C 2.607 178.948 176.519 -0.295 0.000 1.205 100 W CA 0.343 57.552 57.345 -0.226 0.000 1.285 100 W CB -0.326 28.982 29.460 -0.252 0.000 1.133 100 W HN 0.260 nan 8.180 nan 0.000 0.521 101 N N 0.230 118.837 118.700 -0.155 0.000 2.331 101 N HA -0.107 4.631 4.740 -0.002 0.000 0.180 101 N C 1.932 177.306 175.510 -0.226 0.000 1.019 101 N CA 1.164 54.049 53.050 -0.274 0.000 0.881 101 N CB -0.377 37.882 38.487 -0.381 0.000 0.972 101 N HN 0.191 nan 8.380 nan 0.000 0.435 102 G N 1.364 110.086 108.800 -0.131 0.000 2.418 102 G HA2 -0.161 3.797 3.960 -0.002 0.000 0.217 102 G HA3 -0.161 3.797 3.960 -0.002 0.000 0.217 102 G C 1.595 176.437 174.900 -0.097 0.000 1.158 102 G CA 0.291 45.325 45.100 -0.109 0.000 0.771 102 G HN 0.248 nan 8.290 nan 0.000 0.545 103 I N 0.127 120.630 120.570 -0.112 0.000 2.226 103 I HA -0.156 4.013 4.170 -0.002 0.000 0.245 103 I C 2.829 178.831 176.117 -0.192 0.000 1.100 103 I CA 1.167 62.404 61.300 -0.106 0.000 1.374 103 I CB -0.206 37.767 38.000 -0.046 0.000 1.057 103 I HN 0.131 nan 8.210 nan 0.000 0.413 104 R N 0.100 120.419 120.500 -0.302 0.000 2.091 104 R HA -0.213 4.126 4.340 -0.002 0.000 0.238 104 R C 2.470 178.304 176.300 -0.777 0.000 1.136 104 R CA 1.540 57.270 56.100 -0.618 0.000 0.959 104 R CB -0.293 29.575 30.300 -0.720 0.000 0.856 104 R HN 0.433 nan 8.270 nan 0.000 0.437 105 H N 0.347 119.147 119.070 -0.449 0.000 2.353 105 H HA -0.102 4.454 4.556 0.001 0.000 0.300 105 H C 2.152 177.460 175.328 -0.033 0.000 1.090 105 H CA 1.772 57.748 56.048 -0.119 0.000 1.327 105 H CB 0.001 29.703 29.762 -0.102 0.000 1.383 105 H HN 0.249 nan 8.280 nan 0.000 0.508 106 L N -0.032 121.209 121.223 0.030 0.000 2.141 106 L HA -0.119 4.220 4.340 -0.002 0.000 0.209 106 L C 2.625 179.500 176.870 0.007 0.000 1.094 106 L CA 0.356 55.216 54.840 0.033 0.000 0.763 106 L CB -0.201 41.857 42.059 -0.001 0.000 0.908 106 L HN 0.037 nan 8.230 nan 0.000 0.437 107 V N -1.422 118.430 119.914 -0.103 0.000 2.427 107 V HA -0.225 3.894 4.120 -0.002 0.000 0.248 107 V C 2.244 178.325 176.094 -0.021 0.000 1.051 107 V CA 1.424 63.655 62.300 -0.115 0.000 1.048 107 V CB -0.505 31.170 31.823 -0.246 0.000 0.666 107 V HN 0.514 nan 8.190 nan 0.000 0.456 108 W N 0.622 121.847 121.300 -0.126 0.000 2.358 108 W HA -0.092 4.565 4.660 -0.004 0.000 0.303 108 W C 2.255 178.874 176.519 0.167 0.000 1.208 108 W CA 1.235 58.495 57.345 -0.141 0.000 1.274 108 W CB -1.007 28.270 29.460 -0.306 0.000 1.138 108 W HN 0.369 nan 8.180 nan 0.000 0.515 109 D N -0.425 120.180 120.400 0.343 0.000 2.263 109 D HA -0.141 4.498 4.640 -0.002 0.000 0.208 109 D C 1.969 178.386 176.300 0.195 0.000 0.971 109 D CA 1.207 55.360 54.000 0.254 0.000 0.867 109 D CB -0.436 40.471 40.800 0.178 0.000 0.929 109 D HN 0.221 nan 8.370 nan 0.000 0.492 110 M N -0.928 118.775 119.600 0.172 0.000 2.618 110 M HA 0.149 4.628 4.480 -0.002 0.000 0.240 110 M C 1.072 177.475 176.300 0.171 0.000 1.123 110 M CA 0.484 55.861 55.300 0.128 0.000 1.060 110 M CB 0.613 33.261 32.600 0.081 0.000 1.535 110 M HN 0.059 nan 8.290 nan 0.000 0.507 111 G N 1.686 110.666 108.800 0.300 0.000 2.132 111 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.234 111 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.234 111 G C -0.238 174.933 174.900 0.451 0.000 0.989 111 G CA -0.108 45.214 45.100 0.371 0.000 0.676 111 G HN 0.441 nan 8.290 nan 0.000 0.522 112 K N -0.808 119.811 120.400 0.366 0.000 2.281 112 K HA 0.656 4.975 4.320 -0.002 0.000 0.242 112 K C 1.085 177.763 176.600 0.130 0.000 0.971 112 K CA -0.388 56.041 56.287 0.235 0.000 0.834 112 K CB 1.834 34.388 32.500 0.090 0.000 1.181 112 K HN 1.267 nan 8.250 nan 0.000 0.435 113 G N 0.977 109.840 108.800 0.104 0.000 2.182 113 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.248 113 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.248 113 G C 0.067 175.019 174.900 0.086 0.000 1.042 113 G CA -0.105 45.011 45.100 0.027 0.000 0.775 113 G HN 0.559 nan 8.290 nan 0.000 0.501 114 F N 0.463 120.536 119.950 0.206 0.000 2.754 114 F HA 0.271 4.796 4.527 -0.002 0.000 0.297 114 F C 1.866 177.703 175.800 0.061 0.000 1.122 114 F CA 0.423 58.493 58.000 0.117 0.000 1.400 114 F CB 0.285 39.302 39.000 0.029 0.000 1.117 114 F HN 0.051 nan 8.300 nan 0.000 0.587 115 K N 1.257 121.780 120.400 0.205 0.000 2.436 115 K HA 0.030 4.349 4.320 -0.002 0.000 0.275 115 K C 1.150 177.813 176.600 0.105 0.000 0.999 115 K CA -0.216 56.147 56.287 0.128 0.000 0.980 115 K CB 0.812 33.365 32.500 0.090 0.000 0.919 115 K HN 0.196 nan 8.250 nan 0.000 0.484 116 L N 1.715 122.987 121.223 0.082 0.000 2.042 116 L HA -0.293 4.046 4.340 -0.002 0.000 0.210 116 L C 2.516 179.424 176.870 0.063 0.000 1.076 116 L CA 1.747 56.628 54.840 0.069 0.000 0.749 116 L CB -0.506 41.585 42.059 0.054 0.000 0.893 116 L HN 0.789 nan 8.230 nan 0.000 0.432 117 S N -0.880 114.852 115.700 0.053 0.000 2.382 117 S HA -0.242 4.227 4.470 -0.002 0.000 0.228 117 S C 1.820 176.444 174.600 0.039 0.000 1.027 117 S CA 1.017 59.242 58.200 0.042 0.000 0.991 117 S CB -0.397 62.823 63.200 0.032 0.000 0.823 117 S HN 0.513 nan 8.310 nan 0.000 0.469 118 Q N 0.624 120.453 119.800 0.048 0.000 2.123 118 Q HA 0.039 4.378 4.340 -0.002 0.000 0.199 118 Q C 2.375 178.403 176.000 0.045 0.000 0.966 118 Q CA 1.314 57.138 55.803 0.035 0.000 0.845 118 Q CB -0.463 28.301 28.738 0.044 0.000 0.907 118 Q HN 0.470 nan 8.270 nan 0.000 0.439 119 V N 1.540 121.514 119.914 0.100 0.000 2.343 119 V HA -0.233 3.885 4.120 -0.002 0.000 0.247 119 V C 2.152 178.308 176.094 0.103 0.000 1.051 119 V CA 1.718 64.115 62.300 0.162 0.000 1.036 119 V CB -0.394 31.527 31.823 0.164 0.000 0.654 119 V HN 0.331 nan 8.190 nan 0.000 0.451 120 E N -0.233 120.011 120.200 0.072 0.000 2.072 120 E HA -0.199 4.150 4.350 -0.002 0.000 0.190 120 E C 2.278 178.895 176.600 0.027 0.000 0.982 120 E CA 1.094 57.529 56.400 0.057 0.000 0.803 120 E CB -0.171 29.560 29.700 0.053 0.000 0.755 120 E HN 0.696 nan 8.360 nan 0.000 0.453 121 Q N 0.564 120.370 119.800 0.010 0.000 2.079 121 Q HA -0.102 4.237 4.340 -0.002 0.000 0.200 121 Q C 2.350 178.319 176.000 -0.051 0.000 0.974 121 Q CA 1.797 57.590 55.803 -0.017 0.000 0.840 121 Q CB -0.158 28.569 28.738 -0.019 0.000 0.898 121 Q HN 0.225 nan 8.270 nan 0.000 0.430 122 S N 0.035 115.691 115.700 -0.074 0.000 2.399 122 S HA -0.108 4.360 4.470 -0.002 0.000 0.231 122 S C 2.031 176.547 174.600 -0.141 0.000 1.022 122 S CA 1.062 59.174 58.200 -0.147 0.000 0.983 122 S CB -0.691 62.364 63.200 -0.241 0.000 0.803 122 S HN 0.445 nan 8.310 nan 0.000 0.480 123 G N 1.324 110.082 108.800 -0.069 0.000 2.418 123 G HA2 -0.099 3.860 3.960 -0.002 0.000 0.217 123 G HA3 -0.099 3.860 3.960 -0.002 0.000 0.217 123 G C 1.437 176.326 174.900 -0.018 0.000 1.158 123 G CA 0.956 46.040 45.100 -0.028 0.000 0.771 123 G HN 0.486 nan 8.290 nan 0.000 0.545 124 V N 0.412 120.319 119.914 -0.012 0.000 2.427 124 V HA -0.130 3.989 4.120 -0.002 0.000 0.248 124 V C 2.992 179.052 176.094 -0.056 0.000 1.051 124 V CA 1.184 63.479 62.300 -0.008 0.000 1.048 124 V CB -0.098 31.725 31.823 -0.001 0.000 0.666 124 V HN 0.234 nan 8.190 nan 0.000 0.456 125 V N -0.363 119.493 119.914 -0.097 0.000 2.343 125 V HA -0.218 3.901 4.120 -0.002 0.000 0.247 125 V C 2.428 178.388 176.094 -0.223 0.000 1.051 125 V CA 1.871 64.077 62.300 -0.156 0.000 1.036 125 V CB -0.274 31.447 31.823 -0.170 0.000 0.654 125 V HN 0.412 nan 8.190 nan 0.000 0.451 126 V N -0.219 119.572 119.914 -0.204 0.000 2.407 126 V HA -0.247 3.872 4.120 -0.002 0.000 0.248 126 V C 2.246 178.231 176.094 -0.182 0.000 1.055 126 V CA 1.917 64.073 62.300 -0.241 0.000 1.049 126 V CB -0.447 31.243 31.823 -0.222 0.000 0.662 126 V HN 0.459 nan 8.190 nan 0.000 0.455 127 L N -0.916 120.273 121.223 -0.057 0.000 2.093 127 L HA -0.154 4.185 4.340 -0.002 0.000 0.208 127 L C 2.313 179.184 176.870 0.002 0.000 1.085 127 L CA 1.536 56.408 54.840 0.053 0.000 0.755 127 L CB -0.477 41.654 42.059 0.121 0.000 0.904 127 L HN 0.269 nan 8.230 nan 0.000 0.435 128 I N -0.243 120.287 120.570 -0.067 0.000 2.202 128 I HA -0.301 3.868 4.170 -0.002 0.000 0.242 128 I C 2.438 178.455 176.117 -0.168 0.000 1.091 128 I CA 1.334 62.586 61.300 -0.080 0.000 1.368 128 I CB -0.217 37.726 38.000 -0.096 0.000 1.058 128 I HN 0.193 nan 8.210 nan 0.000 0.410 129 L N 0.029 121.034 121.223 -0.363 0.000 2.079 129 L HA -0.218 4.121 4.340 -0.002 0.000 0.210 129 L C 2.598 179.189 176.870 -0.465 0.000 1.081 129 L CA 1.484 55.935 54.840 -0.647 0.000 0.752 129 L CB -0.883 40.327 42.059 -1.416 0.000 0.896 129 L HN 0.280 nan 8.230 nan 0.000 0.433 130 T N 0.081 114.462 114.554 -0.287 0.000 2.777 130 T HA -0.130 4.219 4.350 -0.002 0.000 0.266 130 T C 1.959 176.643 174.700 -0.026 0.000 1.040 130 T CA 1.150 63.202 62.100 -0.080 0.000 1.141 130 T CB -0.162 68.647 68.868 -0.097 0.000 0.868 130 T HN 0.189 nan 8.240 nan 0.000 0.444 131 L N 0.314 121.584 121.223 0.079 0.000 2.056 131 L HA 0.004 4.343 4.340 -0.002 0.000 0.207 131 L C 2.481 179.472 176.870 0.201 0.000 1.078 131 L CA 1.013 55.999 54.840 0.244 0.000 0.749 131 L CB -0.563 41.649 42.059 0.255 0.000 0.901 131 L HN 0.242 nan 8.230 nan 0.000 0.433 132 L N -1.114 120.161 121.223 0.088 0.000 2.017 132 L HA -0.204 4.135 4.340 -0.002 0.000 0.208 132 L C 2.767 179.702 176.870 0.108 0.000 1.073 132 L CA 1.139 56.028 54.840 0.080 0.000 0.745 132 L CB -0.592 41.467 42.059 0.000 0.000 0.894 132 L HN 0.185 nan 8.230 nan 0.000 0.432 133 S N -0.383 115.378 115.700 0.102 0.000 2.353 133 S HA -0.203 4.266 4.470 -0.002 0.000 0.222 133 S C 2.211 176.870 174.600 0.099 0.000 1.035 133 S CA 1.801 60.094 58.200 0.155 0.000 1.025 133 S CB -0.207 63.183 63.200 0.316 0.000 0.902 133 S HN 0.359 nan 8.310 nan 0.000 0.440 134 S N 1.531 117.254 115.700 0.039 0.000 2.370 134 S HA -0.082 4.387 4.470 -0.002 0.000 0.226 134 S C 2.235 176.918 174.600 0.138 0.000 1.033 134 S CA 1.041 59.184 58.200 -0.095 0.000 1.011 134 S CB -0.570 62.339 63.200 -0.484 0.000 0.852 134 S HN 0.604 nan 8.310 nan 0.000 0.457 135 A N 1.606 124.642 122.820 0.360 0.000 1.877 135 A HA 0.103 4.422 4.320 -0.002 0.000 0.216 135 A C 2.373 180.136 177.584 0.299 0.000 1.186 135 A CA 1.755 54.056 52.037 0.440 0.000 0.620 135 A CB -1.145 18.075 19.000 0.367 0.000 0.822 135 A HN 0.519 nan 8.150 nan 0.000 0.443 136 A N -0.147 122.794 122.820 0.202 0.000 1.877 136 A HA -0.067 4.252 4.320 -0.002 0.000 0.216 136 A C 2.120 179.788 177.584 0.139 0.000 1.186 136 A CA 1.556 53.687 52.037 0.156 0.000 0.620 136 A CB -0.612 18.458 19.000 0.117 0.000 0.822 136 A HN 0.487 nan 8.150 nan 0.000 0.443 137 I N -0.239 120.394 120.570 0.106 0.000 2.315 137 I HA -0.228 3.941 4.170 -0.002 0.000 0.248 137 I C 2.817 178.976 176.117 0.071 0.000 1.117 137 I CA 0.938 62.279 61.300 0.068 0.000 1.404 137 I CB -0.205 37.809 38.000 0.023 0.000 1.071 137 I HN 0.342 nan 8.210 nan 0.000 0.419 138 A N 0.369 123.232 122.820 0.071 0.000 2.067 138 A HA -0.160 4.159 4.320 -0.002 0.000 0.219 138 A C 2.384 180.073 177.584 0.175 0.000 1.158 138 A CA 1.741 53.770 52.037 -0.013 0.000 0.661 138 A CB -0.567 18.265 19.000 -0.279 0.000 0.801 138 A HN 0.514 nan 8.150 nan 0.000 0.452 139 S N -0.090 115.809 115.700 0.331 0.000 2.528 139 S HA 0.038 4.507 4.470 -0.002 0.000 0.219 139 S C 0.691 175.410 174.600 0.198 0.000 0.985 139 S CA 0.210 58.633 58.200 0.372 0.000 0.914 139 S CB -0.311 63.072 63.200 0.307 0.000 0.776 139 S HN 0.774 nan 8.310 nan 0.000 0.526 140 E N 0.000 120.287 120.200 0.144 0.000 2.725 140 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 140 E CA 0.000 56.459 56.400 0.098 0.000 0.976 140 E CB 0.000 29.745 29.700 0.076 0.000 0.812 140 E HN 0.000 nan 8.360 nan 0.000 0.440