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 2wqy_1_C DATA FIRST_RESID 2 DATA SEQUENCE ATTAKEEMAR FWEKNTKSSR PLSPHISIYK WSLPMAMSIT HRGTGVALSL DATA SEQUENCE GVSLFSVAAL LLPEQFPHYV AVVKSLSLSP ALIYSAKFAL VFPLSYHTWN DATA SEQUENCE GIRHLVWDMG KGFKLSQVEQ SGVVVLILTL LSSAGIAAIS 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 0.006 0.000 1.274 2 A CA 0.000 52.039 52.037 0.003 0.000 0.836 2 A CB 0.000 19.001 19.000 0.002 0.000 0.831 3 T N 2.040 116.598 114.554 0.006 0.000 2.863 3 T HA 0.731 5.076 4.350 -0.007 0.000 0.285 3 T C 0.511 175.216 174.700 0.009 0.000 1.009 3 T CA 0.200 62.306 62.100 0.010 0.000 0.989 3 T CB 1.551 70.427 68.868 0.014 0.000 1.004 3 T HN 1.333 nan 8.240 nan 0.000 0.455 4 T N -0.136 114.425 114.554 0.011 0.000 2.828 4 T HA 0.505 4.851 4.350 -0.007 0.000 0.290 4 T C 1.758 176.465 174.700 0.011 0.000 1.019 4 T CA -0.251 61.855 62.100 0.010 0.000 1.031 4 T CB 0.733 69.608 68.868 0.012 0.000 1.001 4 T HN 0.599 nan 8.240 nan 0.000 0.531 5 A N 1.313 124.137 122.820 0.006 0.000 1.908 5 A HA -0.086 4.230 4.320 -0.007 0.000 0.218 5 A C 2.404 180.000 177.584 0.020 0.000 1.181 5 A CA 1.474 53.514 52.037 0.004 0.000 0.627 5 A CB -0.791 18.207 19.000 -0.003 0.000 0.818 5 A HN 0.914 nan 8.150 nan 0.000 0.445 6 K N -0.397 120.019 120.400 0.026 0.000 2.057 6 K HA -0.156 4.159 4.320 -0.007 0.000 0.207 6 K C 1.918 178.553 176.600 0.059 0.000 1.049 6 K CA 1.613 57.926 56.287 0.043 0.000 0.931 6 K CB -0.209 32.312 32.500 0.035 0.000 0.714 6 K HN 0.672 nan 8.250 nan 0.000 0.440 7 E N 0.858 121.085 120.200 0.046 0.000 2.106 7 E HA -0.175 4.171 4.350 -0.007 0.000 0.192 7 E C 1.924 178.563 176.600 0.065 0.000 0.984 7 E CA 0.982 57.414 56.400 0.053 0.000 0.806 7 E CB 0.024 29.746 29.700 0.037 0.000 0.750 7 E HN 0.340 nan 8.360 nan 0.000 0.458 8 E N 0.595 120.826 120.200 0.051 0.000 2.077 8 E HA -0.169 4.176 4.350 -0.007 0.000 0.193 8 E C 2.067 178.720 176.600 0.088 0.000 0.989 8 E CA 1.095 57.527 56.400 0.052 0.000 0.800 8 E CB -0.040 29.670 29.700 0.018 0.000 0.746 8 E HN 0.226 nan 8.360 nan 0.000 0.452 9 M N 0.267 119.921 119.600 0.090 0.000 2.086 9 M HA -0.183 4.293 4.480 -0.007 0.000 0.261 9 M C 2.445 178.936 176.300 0.318 0.000 1.067 9 M CA 1.583 56.979 55.300 0.159 0.000 1.116 9 M CB -0.193 32.508 32.600 0.169 0.000 1.348 9 M HN 0.149 nan 8.290 nan 0.000 0.407 10 A N 1.122 124.090 122.820 0.246 0.000 1.902 10 A HA -0.186 4.129 4.320 -0.007 0.000 0.217 10 A C 2.117 179.831 177.584 0.217 0.000 1.181 10 A CA 1.762 53.951 52.037 0.254 0.000 0.623 10 A CB -0.705 18.384 19.000 0.147 0.000 0.818 10 A HN 0.585 nan 8.150 nan 0.000 0.443 11 R N -1.689 118.901 120.500 0.150 0.000 2.115 11 R HA -0.073 4.263 4.340 -0.007 0.000 0.230 11 R C 2.043 178.392 176.300 0.082 0.000 1.111 11 R CA 1.425 57.584 56.100 0.098 0.000 0.976 11 R CB -0.902 29.437 30.300 0.065 0.000 0.870 11 R HN 0.470 nan 8.270 nan 0.000 0.445 12 F N 1.403 121.317 119.950 -0.059 0.000 2.065 12 F HA -0.202 4.320 4.527 -0.008 0.000 0.298 12 F C 1.651 177.313 175.800 -0.229 0.000 1.112 12 F CA 1.375 59.254 58.000 -0.202 0.000 1.212 12 F CB -0.328 38.460 39.000 -0.353 0.000 0.975 12 F HN -0.056 nan 8.300 nan 0.000 0.476 13 W N 0.666 121.988 121.300 0.037 0.000 2.418 13 W HA -0.075 4.581 4.660 -0.005 0.000 0.292 13 W C 2.611 179.060 176.519 -0.118 0.000 1.213 13 W CA 1.069 58.362 57.345 -0.087 0.000 1.283 13 W CB -0.520 28.985 29.460 0.076 0.000 1.119 13 W HN 0.052 nan 8.180 nan 0.000 0.542 14 E N 1.307 121.595 120.200 0.145 0.000 2.051 14 E HA -0.240 4.106 4.350 -0.007 0.000 0.192 14 E C 1.984 178.577 176.600 -0.013 0.000 0.991 14 E CA 1.298 57.740 56.400 0.069 0.000 0.799 14 E CB -0.200 29.539 29.700 0.064 0.000 0.748 14 E HN 0.264 nan 8.360 nan 0.000 0.449 15 K N 0.209 120.564 120.400 -0.075 0.000 1.985 15 K HA -0.143 4.172 4.320 -0.007 0.000 0.210 15 K C 1.967 178.467 176.600 -0.168 0.000 1.047 15 K CA 1.567 57.783 56.287 -0.118 0.000 0.932 15 K CB -0.085 32.328 32.500 -0.145 0.000 0.716 15 K HN 0.067 nan 8.250 nan 0.000 0.439 16 N N 0.201 118.709 118.700 -0.320 0.000 2.142 16 N HA -0.129 4.606 4.740 -0.007 0.000 0.186 16 N C 1.883 177.316 175.510 -0.129 0.000 1.023 16 N CA 1.939 54.806 53.050 -0.305 0.000 0.852 16 N CB -0.478 37.647 38.487 -0.603 0.000 0.998 16 N HN 0.480 nan 8.380 nan 0.000 0.424 17 T N 0.125 114.654 114.554 -0.041 0.000 2.881 17 T HA -0.137 4.208 4.350 -0.007 0.000 0.270 17 T C 1.571 176.276 174.700 0.008 0.000 1.068 17 T CA 1.160 63.283 62.100 0.038 0.000 1.131 17 T CB -0.161 68.767 68.868 0.101 0.000 0.871 17 T HN 0.427 nan 8.240 nan 0.000 0.479 18 K N 1.663 122.056 120.400 -0.012 0.000 2.374 18 K HA 0.253 4.569 4.320 -0.007 0.000 0.196 18 K C 0.924 177.511 176.600 -0.021 0.000 1.023 18 K CA -0.180 56.101 56.287 -0.010 0.000 1.103 18 K CB 0.271 32.768 32.500 -0.006 0.000 0.848 18 K HN 0.454 nan 8.250 nan 0.000 0.528 19 S N 0.312 115.989 115.700 -0.038 0.000 2.713 19 S HA 0.157 4.623 4.470 -0.007 0.000 0.277 19 S C 0.742 175.327 174.600 -0.025 0.000 1.168 19 S CA -0.313 57.864 58.200 -0.039 0.000 0.994 19 S CB 1.369 64.531 63.200 -0.065 0.000 1.054 19 S HN 0.261 nan 8.310 nan 0.000 0.555 20 S N -1.002 114.685 115.700 -0.021 0.000 2.572 20 S HA 0.278 4.744 4.470 -0.007 0.000 0.228 20 S C 0.328 174.921 174.600 -0.011 0.000 0.963 20 S CA -0.736 57.458 58.200 -0.011 0.000 0.939 20 S CB -0.403 62.793 63.200 -0.007 0.000 0.804 20 S HN 0.624 nan 8.310 nan 0.000 0.480 21 R N 3.286 123.772 120.500 -0.022 0.000 2.489 21 R HA 0.300 4.635 4.340 -0.007 0.000 0.287 21 R C -2.107 174.190 176.300 -0.005 0.000 1.053 21 R CA -1.002 55.086 56.100 -0.020 0.000 1.036 21 R CB -0.070 30.205 30.300 -0.042 0.000 0.966 21 R HN 0.353 nan 8.270 nan 0.000 0.432 22 P HA 0.130 nan 4.420 nan 0.000 0.278 22 P C -1.042 176.280 177.300 0.037 0.000 1.258 22 P CA -0.667 62.447 63.100 0.024 0.000 0.811 22 P CB 0.794 32.509 31.700 0.025 0.000 1.063 23 L N 1.509 122.769 121.223 0.061 0.000 2.292 23 L HA 0.263 4.598 4.340 -0.007 0.000 0.284 23 L C 0.442 177.375 176.870 0.105 0.000 1.065 23 L CA 0.003 54.897 54.840 0.089 0.000 0.806 23 L CB 0.757 42.888 42.059 0.120 0.000 1.175 23 L HN 0.511 nan 8.230 nan 0.000 0.431 24 S N 5.944 121.708 115.700 0.107 0.000 2.576 24 S HA 0.472 4.937 4.470 -0.007 0.000 0.276 24 S C -2.286 172.408 174.600 0.157 0.000 1.339 24 S CA -1.052 57.209 58.200 0.102 0.000 1.039 24 S CB 0.084 63.336 63.200 0.086 0.000 0.902 24 S HN 0.612 nan 8.310 nan 0.000 0.516 25 P HA 0.138 nan 4.420 nan 0.000 0.268 25 P C 0.140 177.480 177.300 0.066 0.000 1.208 25 P CA -0.015 63.085 63.100 0.001 0.000 0.777 25 P CB 0.422 32.105 31.700 -0.030 0.000 0.875 26 H N 0.743 119.853 119.070 0.067 0.000 2.984 26 H HA 0.188 4.739 4.556 -0.008 0.000 0.137 26 H C 1.887 177.264 175.328 0.082 0.000 1.110 26 H CA -0.214 55.876 56.048 0.070 0.000 1.070 26 H CB -0.253 29.526 29.762 0.029 0.000 1.019 26 H HN 0.225 nan 8.280 nan 0.000 0.291 27 I N 2.657 123.197 120.570 -0.052 0.000 2.264 27 I HA -0.257 3.909 4.170 -0.007 0.000 0.248 27 I C 2.145 178.294 176.117 0.054 0.000 1.111 27 I CA 1.982 63.322 61.300 0.066 0.000 1.382 27 I CB -0.068 38.019 38.000 0.144 0.000 1.060 27 I HN 0.427 nan 8.210 nan 0.000 0.418 28 S N 0.416 116.085 115.700 -0.051 0.000 2.561 28 S HA -0.044 4.421 4.470 -0.007 0.000 0.225 28 S C 1.406 176.033 174.600 0.044 0.000 0.977 28 S CA 0.660 58.870 58.200 0.016 0.000 0.926 28 S CB -0.320 62.862 63.200 -0.031 0.000 0.769 28 S HN 0.625 nan 8.310 nan 0.000 0.533 29 I N -4.207 116.387 120.570 0.041 0.000 4.526 29 I HA 0.505 4.671 4.170 -0.007 0.000 0.330 29 I C 0.012 176.138 176.117 0.015 0.000 1.323 29 I CA -1.196 60.124 61.300 0.034 0.000 1.218 29 I CB -0.420 37.590 38.000 0.016 0.000 1.233 29 I HN 0.053 nan 8.210 nan 0.000 0.430 30 Y N 3.500 123.767 120.300 -0.055 0.000 2.425 30 Y HA 0.313 4.859 4.550 -0.007 0.000 0.331 30 Y C 0.948 176.755 175.900 -0.155 0.000 1.157 30 Y CA -0.235 57.795 58.100 -0.117 0.000 1.372 30 Y CB 0.593 38.939 38.460 -0.191 0.000 1.253 30 Y HN 0.092 nan 8.280 nan 0.000 0.536 31 K N 5.072 125.193 120.400 -0.466 0.000 2.350 31 K HA 0.060 4.376 4.320 -0.007 0.000 0.279 31 K C -1.025 175.526 176.600 -0.081 0.000 1.027 31 K CA -0.277 55.903 56.287 -0.178 0.000 0.969 31 K CB 0.458 32.834 32.500 -0.205 0.000 0.954 31 K HN 0.650 nan 8.250 nan 0.000 0.474 32 W N 1.786 123.134 121.300 0.081 0.000 2.183 32 W HA 0.183 4.837 4.660 -0.009 0.000 0.348 32 W C 0.345 176.921 176.519 0.096 0.000 1.257 32 W CA 0.083 57.498 57.345 0.116 0.000 1.324 32 W CB 1.172 30.685 29.460 0.089 0.000 1.144 32 W HN 0.654 nan 8.180 nan 0.000 0.622 33 S N 0.585 116.506 115.700 0.368 0.000 2.618 33 S HA 0.326 4.792 4.470 -0.007 0.000 0.277 33 S C -0.191 174.572 174.600 0.273 0.000 1.138 33 S CA -0.822 57.525 58.200 0.246 0.000 0.844 33 S CB 1.436 64.734 63.200 0.164 0.000 1.127 33 S HN 0.443 nan 8.310 nan 0.000 0.474 34 L N 1.521 122.864 121.223 0.200 0.000 2.046 34 L HA 0.208 4.543 4.340 -0.007 0.000 0.208 34 L C -1.155 175.840 176.870 0.208 0.000 1.077 34 L CA 1.774 56.727 54.840 0.190 0.000 0.747 34 L CB -1.597 40.547 42.059 0.142 0.000 0.896 34 L HN 0.594 nan 8.230 nan 0.000 0.432 35 P HA -0.168 nan 4.420 nan 0.000 0.217 35 P C 2.025 179.448 177.300 0.205 0.000 1.150 35 P CA 1.534 64.745 63.100 0.184 0.000 0.832 35 P CB -0.102 31.681 31.700 0.137 0.000 0.787 36 M N -0.909 118.817 119.600 0.210 0.000 2.132 36 M HA -0.128 4.348 4.480 -0.007 0.000 0.263 36 M C 1.896 178.430 176.300 0.390 0.000 1.065 36 M CA 1.974 57.407 55.300 0.223 0.000 1.122 36 M CB -0.387 32.282 32.600 0.116 0.000 1.365 36 M HN -0.125 nan 8.290 nan 0.000 0.411 37 A N 0.306 123.406 122.820 0.467 0.000 1.930 37 A HA -0.171 4.145 4.320 -0.007 0.000 0.217 37 A C 2.030 179.784 177.584 0.283 0.000 1.175 37 A CA 1.651 53.922 52.037 0.391 0.000 0.627 37 A CB -0.650 18.491 19.000 0.235 0.000 0.815 37 A HN 0.602 nan 8.150 nan 0.000 0.443 38 M N -0.898 118.878 119.600 0.292 0.000 2.229 38 M HA -0.112 4.363 4.480 -0.007 0.000 0.264 38 M C 2.486 179.025 176.300 0.399 0.000 1.063 38 M CA 1.500 57.014 55.300 0.357 0.000 1.114 38 M CB -0.255 32.556 32.600 0.352 0.000 1.387 38 M HN 0.526 nan 8.290 nan 0.000 0.420 39 S N 1.340 117.244 115.700 0.340 0.000 2.355 39 S HA -0.122 4.343 4.470 -0.007 0.000 0.222 39 S C 1.799 176.595 174.600 0.326 0.000 1.031 39 S CA 1.450 59.853 58.200 0.339 0.000 0.993 39 S CB -0.383 62.968 63.200 0.251 0.000 0.859 39 S HN 0.570 nan 8.310 nan 0.000 0.453 40 I N -0.588 120.157 120.570 0.292 0.000 2.315 40 I HA -0.065 4.101 4.170 -0.007 0.000 0.248 40 I C 2.149 178.389 176.117 0.206 0.000 1.117 40 I CA 1.653 63.100 61.300 0.245 0.000 1.404 40 I CB -1.427 36.731 38.000 0.263 0.000 1.071 40 I HN 0.164 nan 8.210 nan 0.000 0.419 41 T N 0.065 114.736 114.554 0.196 0.000 2.821 41 T HA -0.202 4.143 4.350 -0.007 0.000 0.267 41 T C 1.902 176.731 174.700 0.216 0.000 1.046 41 T CA 1.668 63.819 62.100 0.084 0.000 1.139 41 T CB -0.686 68.110 68.868 -0.121 0.000 0.871 41 T HN 0.515 nan 8.240 nan 0.000 0.454 42 H N 1.194 120.478 119.070 0.356 0.000 2.389 42 H HA 0.019 4.572 4.556 -0.004 0.000 0.299 42 H C 2.609 178.128 175.328 0.320 0.000 1.081 42 H CA 1.493 57.802 56.048 0.436 0.000 1.345 42 H CB 0.082 30.055 29.762 0.352 0.000 1.393 42 H HN 0.258 nan 8.280 nan 0.000 0.520 43 R N 0.039 120.698 120.500 0.265 0.000 2.073 43 R HA -0.053 4.282 4.340 -0.007 0.000 0.229 43 R C 2.641 178.988 176.300 0.078 0.000 1.120 43 R CA 1.274 57.468 56.100 0.157 0.000 0.967 43 R CB -0.503 29.893 30.300 0.159 0.000 0.862 43 R HN 0.299 nan 8.270 nan 0.000 0.436 44 G N -0.268 108.581 108.800 0.082 0.000 2.440 44 G HA2 -0.316 3.639 3.960 -0.007 0.000 0.218 44 G HA3 -0.316 3.639 3.960 -0.007 0.000 0.218 44 G C 1.496 176.393 174.900 -0.004 0.000 1.154 44 G CA 1.374 46.495 45.100 0.034 0.000 0.767 44 G HN 0.561 nan 8.290 nan 0.000 0.552 45 T N -1.075 113.482 114.554 0.005 0.000 2.821 45 T HA 0.081 4.426 4.350 -0.007 0.000 0.267 45 T C 2.467 177.045 174.700 -0.204 0.000 1.046 45 T CA 1.565 63.640 62.100 -0.041 0.000 1.139 45 T CB -0.669 68.242 68.868 0.073 0.000 0.871 45 T HN 0.244 nan 8.240 nan 0.000 0.454 46 G N 1.156 109.793 108.800 -0.271 0.000 2.440 46 G HA2 -0.144 3.812 3.960 -0.007 0.000 0.218 46 G HA3 -0.144 3.812 3.960 -0.007 0.000 0.218 46 G C 1.647 176.407 174.900 -0.233 0.000 1.154 46 G CA 0.996 45.812 45.100 -0.474 0.000 0.767 46 G HN 0.485 nan 8.290 nan 0.000 0.552 47 V N 1.379 121.225 119.914 -0.113 0.000 2.358 47 V HA -0.066 4.050 4.120 -0.007 0.000 0.246 47 V C 3.289 179.340 176.094 -0.073 0.000 1.047 47 V CA 1.875 64.134 62.300 -0.068 0.000 1.035 47 V CB -0.706 31.102 31.823 -0.025 0.000 0.658 47 V HN 0.477 nan 8.190 nan 0.000 0.452 48 A N -0.147 122.628 122.820 -0.075 0.000 1.902 48 A HA -0.143 4.173 4.320 -0.007 0.000 0.217 48 A C 2.213 179.747 177.584 -0.082 0.000 1.181 48 A CA 1.681 53.682 52.037 -0.060 0.000 0.623 48 A CB -0.532 18.442 19.000 -0.044 0.000 0.818 48 A HN 0.491 nan 8.150 nan 0.000 0.443 49 L N -0.708 120.433 121.223 -0.138 0.000 2.083 49 L HA -0.161 4.175 4.340 -0.007 0.000 0.209 49 L C 2.853 179.650 176.870 -0.122 0.000 1.083 49 L CA 1.437 56.185 54.840 -0.154 0.000 0.752 49 L CB -0.387 41.519 42.059 -0.255 0.000 0.899 49 L HN 0.336 nan 8.230 nan 0.000 0.433 50 S N -0.148 115.481 115.700 -0.118 0.000 2.368 50 S HA -0.060 4.406 4.470 -0.007 0.000 0.224 50 S C 1.914 176.487 174.600 -0.046 0.000 1.029 50 S CA 1.003 59.156 58.200 -0.079 0.000 0.988 50 S CB -0.150 63.008 63.200 -0.071 0.000 0.838 50 S HN 0.285 nan 8.310 nan 0.000 0.462 51 L N 0.750 121.949 121.223 -0.040 0.000 2.201 51 L HA 0.003 4.339 4.340 -0.007 0.000 0.212 51 L C 2.614 179.480 176.870 -0.008 0.000 1.105 51 L CA 0.949 55.777 54.840 -0.019 0.000 0.775 51 L CB -0.905 41.145 42.059 -0.017 0.000 0.913 51 L HN 0.372 nan 8.230 nan 0.000 0.440 52 G N -0.144 108.644 108.800 -0.020 0.000 2.414 52 G HA2 -0.172 3.784 3.960 -0.007 0.000 0.215 52 G HA3 -0.172 3.784 3.960 -0.007 0.000 0.215 52 G C 1.591 176.503 174.900 0.020 0.000 1.188 52 G CA 0.766 45.862 45.100 -0.007 0.000 0.783 52 G HN 0.145 nan 8.290 nan 0.000 0.537 53 V N 1.042 120.951 119.914 -0.008 0.000 2.407 53 V HA -0.179 3.937 4.120 -0.007 0.000 0.248 53 V C 3.131 179.273 176.094 0.081 0.000 1.055 53 V CA 2.211 64.525 62.300 0.023 0.000 1.049 53 V CB -0.438 31.372 31.823 -0.022 0.000 0.662 53 V HN 0.345 nan 8.190 nan 0.000 0.455 54 S N -0.269 115.453 115.700 0.037 0.000 2.368 54 S HA -0.081 4.385 4.470 -0.007 0.000 0.224 54 S C 1.908 176.529 174.600 0.035 0.000 1.029 54 S CA 1.353 59.570 58.200 0.029 0.000 0.988 54 S CB -0.308 62.896 63.200 0.006 0.000 0.838 54 S HN 0.452 nan 8.310 nan 0.000 0.462 55 L N -0.050 121.199 121.223 0.043 0.000 2.083 55 L HA -0.126 4.210 4.340 -0.007 0.000 0.209 55 L C 2.228 179.128 176.870 0.049 0.000 1.083 55 L CA 1.416 56.277 54.840 0.035 0.000 0.752 55 L CB -0.420 41.663 42.059 0.039 0.000 0.899 55 L HN 0.330 nan 8.230 nan 0.000 0.433 56 F N -0.286 119.634 119.950 -0.050 0.000 2.146 56 F HA -0.213 4.303 4.527 -0.018 0.000 0.298 56 F C 2.778 178.540 175.800 -0.063 0.000 1.096 56 F CA 1.629 59.592 58.000 -0.062 0.000 1.275 56 F CB -0.277 38.676 39.000 -0.078 0.000 1.008 56 F HN -0.078 nan 8.300 nan 0.000 0.480 57 S N -0.510 115.183 115.700 -0.012 0.000 2.368 57 S HA -0.187 4.278 4.470 -0.007 0.000 0.225 57 S C 2.190 176.693 174.600 -0.163 0.000 1.030 57 S CA 1.367 59.507 58.200 -0.100 0.000 0.999 57 S CB -0.824 62.389 63.200 0.020 0.000 0.844 57 S HN 0.333 nan 8.310 nan 0.000 0.459 58 V N 1.301 121.150 119.914 -0.108 0.000 2.667 58 V HA 0.082 4.198 4.120 -0.007 0.000 0.252 58 V C 2.384 178.399 176.094 -0.131 0.000 1.065 58 V CA 1.691 63.934 62.300 -0.094 0.000 1.083 58 V CB -0.713 31.079 31.823 -0.052 0.000 0.692 58 V HN 0.549 nan 8.190 nan 0.000 0.468 59 A N -0.176 122.532 122.820 -0.188 0.000 1.929 59 A HA 0.078 4.393 4.320 -0.007 0.000 0.216 59 A C 2.385 179.816 177.584 -0.255 0.000 1.176 59 A CA 1.675 53.588 52.037 -0.207 0.000 0.628 59 A CB -0.797 18.069 19.000 -0.224 0.000 0.816 59 A HN 0.754 nan 8.150 nan 0.000 0.444 60 A N -0.407 122.178 122.820 -0.392 0.000 1.969 60 A HA 0.046 4.361 4.320 -0.007 0.000 0.218 60 A C 2.019 179.502 177.584 -0.168 0.000 1.169 60 A CA 1.372 53.205 52.037 -0.339 0.000 0.635 60 A CB -0.446 18.257 19.000 -0.494 0.000 0.810 60 A HN 0.460 nan 8.150 nan 0.000 0.445 61 L N -1.271 119.865 121.223 -0.144 0.000 2.446 61 L HA 0.118 4.454 4.340 -0.007 0.000 0.219 61 L C 1.938 178.774 176.870 -0.058 0.000 1.116 61 L CA 0.326 55.117 54.840 -0.082 0.000 0.844 61 L CB -0.027 41.990 42.059 -0.070 0.000 0.970 61 L HN 0.326 nan 8.230 nan 0.000 0.457 62 L N -1.354 119.830 121.223 -0.065 0.000 2.609 62 L HA 0.187 4.523 4.340 -0.007 0.000 0.230 62 L C 0.788 177.647 176.870 -0.018 0.000 1.064 62 L CA -0.162 54.654 54.840 -0.038 0.000 0.873 62 L CB 0.342 42.377 42.059 -0.040 0.000 1.139 62 L HN 0.057 nan 8.230 nan 0.000 0.490 63 L N 1.317 122.525 121.223 -0.025 0.000 2.461 63 L HA 0.032 4.368 4.340 -0.007 0.000 0.272 63 L C -0.998 175.926 176.870 0.090 0.000 1.197 63 L CA -1.051 53.811 54.840 0.036 0.000 0.836 63 L CB 0.332 42.390 42.059 -0.002 0.000 1.105 63 L HN -0.105 nan 8.230 nan 0.000 0.477 64 P HA -0.074 nan 4.420 nan 0.000 0.214 64 P C -0.044 177.291 177.300 0.059 0.000 1.162 64 P CA 1.045 64.186 63.100 0.068 0.000 0.879 64 P CB 0.222 31.947 31.700 0.042 0.000 0.786 65 E N -0.061 120.204 120.200 0.108 0.000 2.312 65 E HA 0.188 4.533 4.350 -0.007 0.000 0.259 65 E C 0.449 177.193 176.600 0.240 0.000 1.122 65 E CA -0.250 56.137 56.400 -0.020 0.000 0.922 65 E CB 0.296 29.674 29.700 -0.536 0.000 1.109 65 E HN 0.221 nan 8.360 nan 0.000 0.442 66 Q N 0.046 119.941 119.800 0.158 0.000 2.185 66 Q HA 0.154 4.489 4.340 -0.007 0.000 0.225 66 Q C 0.963 177.218 176.000 0.425 0.000 0.983 66 Q CA -0.523 55.434 55.803 0.257 0.000 0.950 66 Q CB 0.438 29.272 28.738 0.161 0.000 1.176 66 Q HN 0.434 nan 8.270 nan 0.000 0.510 67 F N 2.434 122.533 119.950 0.249 0.000 2.065 67 F HA -0.123 4.401 4.527 -0.005 0.000 0.298 67 F C -0.812 175.134 175.800 0.242 0.000 1.112 67 F CA 1.578 59.749 58.000 0.285 0.000 1.212 67 F CB -1.309 37.812 39.000 0.202 0.000 0.975 67 F HN 0.514 nan 8.300 nan 0.000 0.476 68 P HA -0.229 nan 4.420 nan 0.000 0.216 68 P C 1.275 178.527 177.300 -0.080 0.000 1.150 68 P CA 2.091 65.181 63.100 -0.017 0.000 0.843 68 P CB -0.251 31.488 31.700 0.065 0.000 0.787 69 H N -1.264 117.735 119.070 -0.119 0.000 2.290 69 H HA -0.194 4.357 4.556 -0.009 0.000 0.298 69 H C 1.636 176.786 175.328 -0.298 0.000 1.087 69 H CA 1.875 57.779 56.048 -0.241 0.000 1.291 69 H CB -1.033 28.500 29.762 -0.381 0.000 1.369 69 H HN 0.145 nan 8.280 nan 0.000 0.492 70 Y N -0.828 119.318 120.300 -0.257 0.000 2.293 70 Y HA -0.114 4.435 4.550 -0.001 0.000 0.291 70 Y C 2.767 178.463 175.900 -0.340 0.000 1.137 70 Y CA 0.890 58.812 58.100 -0.297 0.000 1.202 70 Y CB -0.300 38.087 38.460 -0.121 0.000 0.990 70 Y HN 0.095 nan 8.280 nan 0.000 0.537 71 V N -0.129 119.611 119.914 -0.291 0.000 2.295 71 V HA -0.330 3.786 4.120 -0.007 0.000 0.246 71 V C 2.531 178.510 176.094 -0.191 0.000 1.049 71 V CA 1.749 63.877 62.300 -0.286 0.000 1.024 71 V CB -1.280 30.333 31.823 -0.351 0.000 0.648 71 V HN 0.468 nan 8.190 nan 0.000 0.447 72 A N -0.088 122.606 122.820 -0.211 0.000 1.883 72 A HA -0.176 4.139 4.320 -0.007 0.000 0.217 72 A C 2.395 179.868 177.584 -0.185 0.000 1.186 72 A CA 2.155 54.088 52.037 -0.173 0.000 0.624 72 A CB -0.792 18.105 19.000 -0.170 0.000 0.822 72 A HN 0.334 nan 8.150 nan 0.000 0.444 73 V N -0.233 119.510 119.914 -0.285 0.000 2.324 73 V HA -0.275 3.840 4.120 -0.007 0.000 0.250 73 V C 2.570 178.594 176.094 -0.116 0.000 1.060 73 V CA 2.148 64.311 62.300 -0.228 0.000 1.042 73 V CB -0.943 30.701 31.823 -0.298 0.000 0.650 73 V HN 0.389 nan 8.190 nan 0.000 0.450 74 V N -0.401 119.454 119.914 -0.098 0.000 2.295 74 V HA -0.271 3.844 4.120 -0.007 0.000 0.246 74 V C 2.416 178.484 176.094 -0.043 0.000 1.049 74 V CA 2.092 64.362 62.300 -0.050 0.000 1.024 74 V CB -0.739 31.061 31.823 -0.039 0.000 0.648 74 V HN 0.521 nan 8.190 nan 0.000 0.447 75 K N 0.938 121.305 120.400 -0.056 0.000 2.103 75 K HA -0.174 4.142 4.320 -0.007 0.000 0.207 75 K C 2.368 178.947 176.600 -0.034 0.000 1.048 75 K CA 1.744 58.008 56.287 -0.038 0.000 0.930 75 K CB -0.377 32.097 32.500 -0.043 0.000 0.716 75 K HN 0.645 nan 8.250 nan 0.000 0.444 76 S N 1.164 116.836 115.700 -0.047 0.000 2.419 76 S HA -0.077 4.389 4.470 -0.007 0.000 0.233 76 S C 1.836 176.421 174.600 -0.025 0.000 1.016 76 S CA 0.767 58.945 58.200 -0.038 0.000 0.974 76 S CB -0.436 62.735 63.200 -0.050 0.000 0.786 76 S HN 0.223 nan 8.310 nan 0.000 0.492 77 L N 1.255 122.464 121.223 -0.023 0.000 2.551 77 L HA 0.098 4.434 4.340 -0.007 0.000 0.228 77 L C 0.631 177.497 176.870 -0.006 0.000 1.153 77 L CA 0.229 55.061 54.840 -0.012 0.000 0.851 77 L CB -1.028 41.026 42.059 -0.008 0.000 0.959 77 L HN 0.252 nan 8.230 nan 0.000 0.451 78 S N 0.936 116.632 115.700 -0.006 0.000 3.524 78 S HA -0.150 4.315 4.470 -0.007 0.000 0.377 78 S C 0.314 174.916 174.600 0.004 0.000 0.949 78 S CA 0.197 58.397 58.200 -0.001 0.000 1.264 78 S CB -1.784 61.415 63.200 -0.002 0.000 0.918 78 S HN 0.275 nan 8.310 nan 0.000 0.517 79 L N 0.913 122.141 121.223 0.008 0.000 2.452 79 L HA 0.329 4.664 4.340 -0.007 0.000 0.267 79 L C 1.160 178.041 176.870 0.018 0.000 1.188 79 L CA -0.292 54.556 54.840 0.014 0.000 0.821 79 L CB 0.559 42.629 42.059 0.018 0.000 1.102 79 L HN 0.403 nan 8.230 nan 0.000 0.470 80 S N 1.788 117.500 115.700 0.020 0.000 2.544 80 S HA 0.064 4.529 4.470 -0.007 0.000 0.290 80 S C -1.520 173.101 174.600 0.035 0.000 1.276 80 S CA -0.997 57.216 58.200 0.021 0.000 1.075 80 S CB 0.715 63.926 63.200 0.019 0.000 0.849 80 S HN 0.368 nan 8.310 nan 0.000 0.494 81 P HA -0.042 nan 4.420 nan 0.000 0.219 81 P C 1.280 178.628 177.300 0.080 0.000 1.146 81 P CA 1.324 64.455 63.100 0.052 0.000 0.808 81 P CB 0.013 31.732 31.700 0.032 0.000 0.779 82 A N -0.269 122.581 122.820 0.050 0.000 1.877 82 A HA -0.191 4.124 4.320 -0.007 0.000 0.216 82 A C 2.091 179.750 177.584 0.124 0.000 1.186 82 A CA 1.621 53.697 52.037 0.064 0.000 0.620 82 A CB -1.653 17.356 19.000 0.015 0.000 0.822 82 A HN 0.197 nan 8.150 nan 0.000 0.443 83 L N -0.158 121.114 121.223 0.081 0.000 2.046 83 L HA -0.075 4.260 4.340 -0.007 0.000 0.208 83 L C 2.132 179.058 176.870 0.093 0.000 1.077 83 L CA 1.765 56.651 54.840 0.075 0.000 0.747 83 L CB -0.481 41.607 42.059 0.047 0.000 0.896 83 L HN 0.409 nan 8.230 nan 0.000 0.432 84 I N -1.430 119.199 120.570 0.098 0.000 2.394 84 I HA -0.293 3.873 4.170 -0.007 0.000 0.251 84 I C 2.363 178.561 176.117 0.135 0.000 1.136 84 I CA 1.386 62.744 61.300 0.097 0.000 1.425 84 I CB -0.339 37.711 38.000 0.083 0.000 1.079 84 I HN 0.403 nan 8.210 nan 0.000 0.425 85 Y N 1.375 121.704 120.300 0.048 0.000 2.181 85 Y HA -0.266 4.280 4.550 -0.005 0.000 0.288 85 Y C 2.710 178.669 175.900 0.099 0.000 1.146 85 Y CA 1.831 59.972 58.100 0.069 0.000 1.164 85 Y CB -0.237 38.251 38.460 0.047 0.000 0.982 85 Y HN 0.032 nan 8.280 nan 0.000 0.515 86 S N 0.522 116.320 115.700 0.164 0.000 2.359 86 S HA -0.239 4.227 4.470 -0.007 0.000 0.224 86 S C 2.265 176.895 174.600 0.050 0.000 1.035 86 S CA 1.220 59.464 58.200 0.073 0.000 1.018 86 S CB -0.884 62.370 63.200 0.090 0.000 0.876 86 S HN 0.655 nan 8.310 nan 0.000 0.448 87 A N 1.563 124.414 122.820 0.051 0.000 1.933 87 A HA -0.117 4.199 4.320 -0.007 0.000 0.218 87 A C 2.050 179.651 177.584 0.027 0.000 1.175 87 A CA 1.432 53.496 52.037 0.045 0.000 0.628 87 A CB -0.394 18.632 19.000 0.044 0.000 0.814 87 A HN 0.444 nan 8.150 nan 0.000 0.444 88 K N -1.695 118.702 120.400 -0.004 0.000 2.057 88 K HA -0.086 4.229 4.320 -0.007 0.000 0.206 88 K C 1.758 178.329 176.600 -0.048 0.000 1.050 88 K CA 1.443 57.711 56.287 -0.032 0.000 0.935 88 K CB -0.308 32.159 32.500 -0.055 0.000 0.715 88 K HN 0.496 nan 8.250 nan 0.000 0.439 89 F N 1.662 121.473 119.950 -0.232 0.000 2.075 89 F HA -0.228 4.295 4.527 -0.006 0.000 0.297 89 F C 2.233 178.022 175.800 -0.018 0.000 1.113 89 F CA 1.607 59.505 58.000 -0.169 0.000 1.218 89 F CB -0.347 38.497 39.000 -0.260 0.000 0.984 89 F HN -0.018 nan 8.300 nan 0.000 0.472 90 A N 0.264 123.176 122.820 0.154 0.000 1.978 90 A HA -0.144 4.171 4.320 -0.007 0.000 0.220 90 A C 2.306 179.914 177.584 0.041 0.000 1.170 90 A CA 1.706 53.805 52.037 0.104 0.000 0.636 90 A CB -1.059 17.996 19.000 0.092 0.000 0.810 90 A HN 0.517 nan 8.150 nan 0.000 0.448 91 L N -1.311 119.915 121.223 0.006 0.000 2.072 91 L HA -0.073 4.262 4.340 -0.007 0.000 0.205 91 L C 2.485 179.329 176.870 -0.043 0.000 1.079 91 L CA 1.161 55.992 54.840 -0.013 0.000 0.752 91 L CB -0.370 41.679 42.059 -0.016 0.000 0.906 91 L HN 0.327 nan 8.230 nan 0.000 0.436 92 V N -0.873 118.991 119.914 -0.084 0.000 2.951 92 V HA -0.226 3.889 4.120 -0.007 0.000 0.255 92 V C 2.180 178.195 176.094 -0.131 0.000 1.088 92 V CA 0.880 63.113 62.300 -0.111 0.000 1.109 92 V CB -0.150 31.600 31.823 -0.123 0.000 0.724 92 V HN 0.275 nan 8.190 nan 0.000 0.471 93 F N 2.960 122.720 119.950 -0.317 0.000 2.043 93 F HA -0.093 4.429 4.527 -0.009 0.000 0.297 93 F C 0.093 175.860 175.800 -0.054 0.000 1.121 93 F CA 2.735 60.569 58.000 -0.277 0.000 1.199 93 F CB -1.550 37.255 39.000 -0.326 0.000 0.968 93 F HN 0.257 nan 8.300 nan 0.000 0.478 94 P HA -0.201 nan 4.420 nan 0.000 0.216 94 P C 2.015 179.290 177.300 -0.041 0.000 1.150 94 P CA 1.478 64.560 63.100 -0.030 0.000 0.837 94 P CB -0.294 31.417 31.700 0.018 0.000 0.786 95 L N -0.333 120.844 121.223 -0.076 0.000 2.156 95 L HA 0.022 4.357 4.340 -0.007 0.000 0.208 95 L C 2.597 179.416 176.870 -0.086 0.000 1.095 95 L CA 1.791 56.584 54.840 -0.079 0.000 0.770 95 L CB -1.452 40.546 42.059 -0.102 0.000 0.914 95 L HN -0.115 nan 8.230 nan 0.000 0.439 96 S N -1.790 113.838 115.700 -0.119 0.000 2.371 96 S HA -0.217 4.249 4.470 -0.007 0.000 0.224 96 S C 2.022 176.616 174.600 -0.009 0.000 1.029 96 S CA 1.114 59.261 58.200 -0.089 0.000 0.978 96 S CB -0.562 62.606 63.200 -0.053 0.000 0.833 96 S HN 0.638 nan 8.310 nan 0.000 0.466 97 Y N 1.480 121.652 120.300 -0.213 0.000 2.070 97 Y HA -0.209 4.336 4.550 -0.009 0.000 0.280 97 Y C 2.349 178.273 175.900 0.040 0.000 1.148 97 Y CA 2.585 60.602 58.100 -0.139 0.000 1.125 97 Y CB -1.016 37.258 38.460 -0.311 0.000 0.975 97 Y HN 0.519 nan 8.280 nan 0.000 0.492 98 H N -0.717 118.364 119.070 0.018 0.000 2.387 98 H HA -0.139 4.415 4.556 -0.002 0.000 0.299 98 H C 2.052 177.344 175.328 -0.061 0.000 1.099 98 H CA 2.426 58.452 56.048 -0.037 0.000 1.315 98 H CB -0.287 29.407 29.762 -0.114 0.000 1.380 98 H HN 0.388 nan 8.280 nan 0.000 0.513 99 T N -0.750 113.753 114.554 -0.085 0.000 2.701 99 T HA -0.177 4.169 4.350 -0.007 0.000 0.263 99 T C 1.621 176.129 174.700 -0.320 0.000 1.040 99 T CA 1.591 63.540 62.100 -0.252 0.000 1.147 99 T CB -0.503 68.107 68.868 -0.429 0.000 0.865 99 T HN 0.493 nan 8.240 nan 0.000 0.426 100 W N 1.774 122.955 121.300 -0.197 0.000 2.381 100 W HA 0.025 4.682 4.660 -0.006 0.000 0.301 100 W C 2.572 178.916 176.519 -0.292 0.000 1.205 100 W CA 0.435 57.642 57.345 -0.231 0.000 1.285 100 W CB -0.412 28.901 29.460 -0.245 0.000 1.133 100 W HN 0.279 nan 8.180 nan 0.000 0.521 101 N N 0.171 118.775 118.700 -0.161 0.000 2.244 101 N HA -0.125 4.611 4.740 -0.007 0.000 0.183 101 N C 1.992 177.387 175.510 -0.191 0.000 1.016 101 N CA 1.230 54.132 53.050 -0.247 0.000 0.866 101 N CB -0.462 37.844 38.487 -0.302 0.000 0.980 101 N HN 0.185 nan 8.380 nan 0.000 0.430 102 G N 1.385 110.118 108.800 -0.113 0.000 2.418 102 G HA2 -0.184 3.772 3.960 -0.007 0.000 0.217 102 G HA3 -0.184 3.772 3.960 -0.007 0.000 0.217 102 G C 1.558 176.397 174.900 -0.101 0.000 1.158 102 G CA 0.385 45.429 45.100 -0.093 0.000 0.771 102 G HN 0.269 nan 8.290 nan 0.000 0.545 103 I N 0.057 120.552 120.570 -0.125 0.000 2.286 103 I HA -0.129 4.037 4.170 -0.007 0.000 0.248 103 I C 2.821 178.825 176.117 -0.188 0.000 1.115 103 I CA 1.016 62.246 61.300 -0.117 0.000 1.392 103 I CB -0.193 37.761 38.000 -0.077 0.000 1.065 103 I HN 0.135 nan 8.210 nan 0.000 0.418 104 R N 0.164 120.491 120.500 -0.289 0.000 2.091 104 R HA -0.206 4.130 4.340 -0.007 0.000 0.238 104 R C 2.482 178.338 176.300 -0.739 0.000 1.136 104 R CA 1.549 57.294 56.100 -0.592 0.000 0.959 104 R CB -0.292 29.591 30.300 -0.695 0.000 0.856 104 R HN 0.420 nan 8.270 nan 0.000 0.437 105 H N 0.367 119.170 119.070 -0.445 0.000 2.353 105 H HA -0.117 4.436 4.556 -0.005 0.000 0.300 105 H C 2.180 177.489 175.328 -0.032 0.000 1.090 105 H CA 1.819 57.792 56.048 -0.125 0.000 1.327 105 H CB -0.026 29.672 29.762 -0.107 0.000 1.383 105 H HN 0.251 nan 8.280 nan 0.000 0.508 106 L N 0.019 121.261 121.223 0.032 0.000 2.141 106 L HA -0.128 4.207 4.340 -0.007 0.000 0.209 106 L C 2.627 179.505 176.870 0.014 0.000 1.094 106 L CA 0.383 55.244 54.840 0.035 0.000 0.763 106 L CB -0.197 41.860 42.059 -0.004 0.000 0.908 106 L HN 0.045 nan 8.230 nan 0.000 0.437 107 V N -1.484 118.377 119.914 -0.089 0.000 2.427 107 V HA -0.228 3.888 4.120 -0.007 0.000 0.248 107 V C 2.200 178.303 176.094 0.015 0.000 1.051 107 V CA 1.387 63.631 62.300 -0.093 0.000 1.048 107 V CB -0.478 31.211 31.823 -0.223 0.000 0.666 107 V HN 0.525 nan 8.190 nan 0.000 0.456 108 W N 0.523 121.772 121.300 -0.086 0.000 2.388 108 W HA -0.070 4.584 4.660 -0.009 0.000 0.294 108 W C 2.186 178.829 176.519 0.207 0.000 1.212 108 W CA 1.100 58.401 57.345 -0.073 0.000 1.271 108 W CB -0.882 28.423 29.460 -0.258 0.000 1.126 108 W HN 0.366 nan 8.180 nan 0.000 0.535 109 D N -0.483 120.130 120.400 0.356 0.000 2.310 109 D HA -0.108 4.528 4.640 -0.007 0.000 0.212 109 D C 1.916 178.332 176.300 0.193 0.000 0.965 109 D CA 1.073 55.227 54.000 0.256 0.000 0.879 109 D CB -0.345 40.563 40.800 0.180 0.000 0.921 109 D HN 0.224 nan 8.370 nan 0.000 0.510 110 M N -0.936 118.772 119.600 0.180 0.000 2.561 110 M HA 0.181 4.657 4.480 -0.007 0.000 0.238 110 M C 1.038 177.439 176.300 0.169 0.000 1.131 110 M CA 0.331 55.708 55.300 0.130 0.000 1.046 110 M CB 0.627 33.278 32.600 0.084 0.000 1.532 110 M HN 0.002 nan 8.290 nan 0.000 0.497 111 G N 2.036 111.011 108.800 0.291 0.000 2.147 111 G HA2 -0.239 3.717 3.960 -0.007 0.000 0.244 111 G HA3 -0.239 3.717 3.960 -0.007 0.000 0.244 111 G C -0.250 174.906 174.900 0.427 0.000 1.005 111 G CA 0.060 45.371 45.100 0.353 0.000 0.713 111 G HN 0.456 nan 8.290 nan 0.000 0.515 112 K N -0.784 119.842 120.400 0.377 0.000 2.208 112 K HA 0.629 4.944 4.320 -0.007 0.000 0.247 112 K C 1.051 177.762 176.600 0.185 0.000 0.953 112 K CA -0.353 56.083 56.287 0.249 0.000 0.837 112 K CB 1.823 34.386 32.500 0.105 0.000 1.131 112 K HN 1.248 nan 8.250 nan 0.000 0.431 113 G N 1.338 110.223 108.800 0.141 0.000 2.182 113 G HA2 -0.245 3.710 3.960 -0.007 0.000 0.248 113 G HA3 -0.245 3.710 3.960 -0.007 0.000 0.248 113 G C 0.054 175.009 174.900 0.091 0.000 1.042 113 G CA -0.175 44.964 45.100 0.065 0.000 0.775 113 G HN 0.573 nan 8.290 nan 0.000 0.501 114 F N 0.419 120.487 119.950 0.197 0.000 2.743 114 F HA 0.273 4.795 4.527 -0.008 0.000 0.297 114 F C 1.851 177.681 175.800 0.049 0.000 1.131 114 F CA 0.444 58.499 58.000 0.092 0.000 1.426 114 F CB 0.309 39.311 39.000 0.003 0.000 1.116 114 F HN 0.057 nan 8.300 nan 0.000 0.583 115 K N 1.054 121.565 120.400 0.186 0.000 2.382 115 K HA -0.005 4.311 4.320 -0.007 0.000 0.275 115 K C 0.946 177.601 176.600 0.092 0.000 1.009 115 K CA -0.381 55.977 56.287 0.118 0.000 0.970 115 K CB 0.863 33.415 32.500 0.086 0.000 0.934 115 K HN -0.010 nan 8.250 nan 0.000 0.479 116 L N 3.061 124.328 121.223 0.073 0.000 2.089 116 L HA -0.278 4.058 4.340 -0.007 0.000 0.213 116 L C 2.329 179.233 176.870 0.057 0.000 1.079 116 L CA 2.021 56.897 54.840 0.060 0.000 0.758 116 L CB -0.929 41.159 42.059 0.048 0.000 0.891 116 L HN 0.842 nan 8.230 nan 0.000 0.433 117 S N -1.810 113.920 115.700 0.050 0.000 2.383 117 S HA -0.226 4.239 4.470 -0.007 0.000 0.227 117 S C 1.770 176.393 174.600 0.039 0.000 1.026 117 S CA 1.021 59.245 58.200 0.040 0.000 0.981 117 S CB -0.530 62.689 63.200 0.032 0.000 0.818 117 S HN 0.624 nan 8.310 nan 0.000 0.472 118 Q N 0.731 120.559 119.800 0.046 0.000 2.123 118 Q HA 0.054 4.389 4.340 -0.007 0.000 0.199 118 Q C 2.350 178.378 176.000 0.047 0.000 0.966 118 Q CA 1.241 57.065 55.803 0.035 0.000 0.845 118 Q CB -0.499 28.263 28.738 0.041 0.000 0.907 118 Q HN 0.459 nan 8.270 nan 0.000 0.439 119 V N 1.654 121.626 119.914 0.097 0.000 2.343 119 V HA -0.245 3.871 4.120 -0.007 0.000 0.247 119 V C 2.190 178.350 176.094 0.110 0.000 1.051 119 V CA 1.805 64.205 62.300 0.166 0.000 1.036 119 V CB -0.436 31.477 31.823 0.150 0.000 0.654 119 V HN 0.344 nan 8.190 nan 0.000 0.451 120 E N -0.274 119.971 120.200 0.075 0.000 2.072 120 E HA -0.231 4.114 4.350 -0.007 0.000 0.191 120 E C 2.269 178.888 176.600 0.032 0.000 0.985 120 E CA 1.212 57.648 56.400 0.061 0.000 0.801 120 E CB -0.180 29.553 29.700 0.054 0.000 0.750 120 E HN 0.672 nan 8.360 nan 0.000 0.452 121 Q N 0.615 120.424 119.800 0.015 0.000 2.050 121 Q HA -0.129 4.206 4.340 -0.007 0.000 0.202 121 Q C 2.375 178.349 176.000 -0.043 0.000 0.980 121 Q CA 2.075 57.871 55.803 -0.011 0.000 0.840 121 Q CB -0.146 28.584 28.738 -0.014 0.000 0.898 121 Q HN 0.243 nan 8.270 nan 0.000 0.424 122 S N -0.333 115.326 115.700 -0.068 0.000 2.383 122 S HA -0.134 4.332 4.470 -0.007 0.000 0.229 122 S C 2.021 176.540 174.600 -0.135 0.000 1.030 122 S CA 1.148 59.264 58.200 -0.141 0.000 1.002 122 S CB -0.771 62.284 63.200 -0.242 0.000 0.829 122 S HN 0.464 nan 8.310 nan 0.000 0.467 123 G N 1.030 109.790 108.800 -0.067 0.000 2.408 123 G HA2 -0.071 3.885 3.960 -0.007 0.000 0.217 123 G HA3 -0.071 3.885 3.960 -0.007 0.000 0.217 123 G C 1.424 176.321 174.900 -0.005 0.000 1.150 123 G CA 0.868 45.955 45.100 -0.022 0.000 0.776 123 G HN 0.486 nan 8.290 nan 0.000 0.542 124 V N 0.380 120.291 119.914 -0.006 0.000 2.453 124 V HA -0.117 3.999 4.120 -0.007 0.000 0.247 124 V C 2.983 179.050 176.094 -0.045 0.000 1.048 124 V CA 1.147 63.446 62.300 -0.001 0.000 1.049 124 V CB 0.045 31.870 31.823 0.003 0.000 0.672 124 V HN 0.240 nan 8.190 nan 0.000 0.457 125 V N -0.409 119.454 119.914 -0.085 0.000 2.343 125 V HA -0.210 3.906 4.120 -0.007 0.000 0.247 125 V C 2.431 178.406 176.094 -0.199 0.000 1.051 125 V CA 1.805 64.021 62.300 -0.139 0.000 1.036 125 V CB -0.323 31.409 31.823 -0.152 0.000 0.654 125 V HN 0.406 nan 8.190 nan 0.000 0.451 126 V N -0.173 119.634 119.914 -0.178 0.000 2.469 126 V HA -0.251 3.864 4.120 -0.007 0.000 0.251 126 V C 2.238 178.239 176.094 -0.155 0.000 1.064 126 V CA 1.863 64.040 62.300 -0.205 0.000 1.066 126 V CB -0.446 31.265 31.823 -0.187 0.000 0.667 126 V HN 0.461 nan 8.190 nan 0.000 0.461 127 L N -1.035 120.165 121.223 -0.039 0.000 2.109 127 L HA -0.119 4.216 4.340 -0.007 0.000 0.207 127 L C 2.281 179.165 176.870 0.024 0.000 1.086 127 L CA 1.477 56.359 54.840 0.071 0.000 0.760 127 L CB -0.403 41.731 42.059 0.126 0.000 0.910 127 L HN 0.281 nan 8.230 nan 0.000 0.437 128 I N -0.293 120.243 120.570 -0.057 0.000 2.233 128 I HA -0.280 3.885 4.170 -0.007 0.000 0.243 128 I C 2.411 178.430 176.117 -0.162 0.000 1.093 128 I CA 1.163 62.421 61.300 -0.070 0.000 1.380 128 I CB -0.175 37.772 38.000 -0.087 0.000 1.067 128 I HN 0.181 nan 8.210 nan 0.000 0.413 129 L N 0.129 121.129 121.223 -0.372 0.000 2.127 129 L HA -0.213 4.122 4.340 -0.007 0.000 0.211 129 L C 2.586 179.138 176.870 -0.529 0.000 1.089 129 L CA 1.458 55.876 54.840 -0.703 0.000 0.757 129 L CB -0.892 40.278 42.059 -1.482 0.000 0.899 129 L HN 0.292 nan 8.230 nan 0.000 0.434 130 T N 0.064 114.439 114.554 -0.299 0.000 2.777 130 T HA -0.123 4.222 4.350 -0.007 0.000 0.266 130 T C 1.959 176.722 174.700 0.105 0.000 1.040 130 T CA 1.112 63.198 62.100 -0.024 0.000 1.141 130 T CB -0.163 68.700 68.868 -0.009 0.000 0.868 130 T HN 0.196 nan 8.240 nan 0.000 0.444 131 L N 0.298 121.631 121.223 0.182 0.000 2.093 131 L HA 0.016 4.352 4.340 -0.007 0.000 0.208 131 L C 2.426 179.441 176.870 0.241 0.000 1.085 131 L CA 0.900 55.932 54.840 0.321 0.000 0.755 131 L CB -0.544 41.688 42.059 0.287 0.000 0.904 131 L HN 0.246 nan 8.230 nan 0.000 0.435 132 L N -0.569 120.720 121.223 0.110 0.000 1.988 132 L HA -0.185 4.151 4.340 -0.007 0.000 0.207 132 L C 2.933 179.879 176.870 0.127 0.000 1.071 132 L CA 1.668 56.564 54.840 0.094 0.000 0.744 132 L CB -0.791 41.273 42.059 0.008 0.000 0.893 132 L HN 0.372 nan 8.230 nan 0.000 0.433 133 S N -1.106 114.665 115.700 0.118 0.000 2.383 133 S HA -0.188 4.277 4.470 -0.007 0.000 0.229 133 S C 2.083 176.768 174.600 0.141 0.000 1.030 133 S CA 1.578 59.882 58.200 0.173 0.000 1.002 133 S CB -0.562 62.840 63.200 0.336 0.000 0.829 133 S HN 0.304 nan 8.310 nan 0.000 0.467 134 S N 2.119 117.890 115.700 0.120 0.000 2.383 134 S HA 0.162 4.627 4.470 -0.007 0.000 0.227 134 S C 2.292 176.989 174.600 0.161 0.000 1.026 134 S CA 0.970 59.168 58.200 -0.004 0.000 0.981 134 S CB -0.712 62.350 63.200 -0.229 0.000 0.818 134 S HN 0.792 nan 8.310 nan 0.000 0.472 135 A N 1.254 124.296 122.820 0.370 0.000 1.929 135 A HA 0.186 4.501 4.320 -0.007 0.000 0.216 135 A C 2.269 180.033 177.584 0.301 0.000 1.176 135 A CA 1.475 53.778 52.037 0.442 0.000 0.628 135 A CB -1.180 18.048 19.000 0.379 0.000 0.816 135 A HN 0.505 nan 8.150 nan 0.000 0.444 136 G N 0.077 109.003 108.800 0.209 0.000 2.402 136 G HA2 -0.138 3.818 3.960 -0.007 0.000 0.216 136 G HA3 -0.138 3.818 3.960 -0.007 0.000 0.216 136 G C 1.492 176.479 174.900 0.145 0.000 1.162 136 G CA 1.114 46.311 45.100 0.162 0.000 0.777 136 G HN 0.460 nan 8.290 nan 0.000 0.539 137 I N 1.296 121.936 120.570 0.116 0.000 2.353 137 I HA -0.054 4.111 4.170 -0.007 0.000 0.248 137 I C 3.199 179.360 176.117 0.073 0.000 1.119 137 I CA 0.755 62.101 61.300 0.076 0.000 1.417 137 I CB -0.094 37.927 38.000 0.035 0.000 1.078 137 I HN 0.217 nan 8.210 nan 0.000 0.421 138 A N 0.777 123.635 122.820 0.064 0.000 2.019 138 A HA -0.062 4.254 4.320 -0.007 0.000 0.219 138 A C 2.197 179.882 177.584 0.167 0.000 1.164 138 A CA 1.630 53.640 52.037 -0.046 0.000 0.644 138 A CB -0.579 18.191 19.000 -0.384 0.000 0.805 138 A HN 0.411 nan 8.150 nan 0.000 0.449 139 A N -0.745 122.279 122.820 0.338 0.000 2.359 139 A HA 0.550 4.866 4.320 -0.007 0.000 0.240 139 A C 0.466 178.161 177.584 0.185 0.000 1.306 139 A CA -0.101 52.148 52.037 0.353 0.000 0.898 139 A CB -0.897 18.281 19.000 0.296 0.000 0.956 139 A HN 0.765 nan 8.150 nan 0.000 0.497 140 I N -0.903 119.754 120.570 0.144 0.000 7.690 140 I HA -0.242 3.923 4.170 -0.007 0.000 0.126 140 I C 0.357 176.520 176.117 0.076 0.000 1.844 140 I CA 0.492 61.847 61.300 0.092 0.000 2.037 140 I CB -1.854 36.196 38.000 0.082 0.000 3.696 140 I HN 0.651 nan 8.210 nan 0.000 0.169 141 S N 0.000 115.736 115.700 0.060 0.000 2.498 141 S HA 0.000 4.466 4.470 -0.007 0.000 0.327 141 S CA 0.000 58.230 58.200 0.050 0.000 1.107 141 S CB 0.000 63.225 63.200 0.042 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517