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 2qij_1_A DATA FIRST_RESID 1 DATA SEQUENCE FHIDPYKEFG ATVELLSFLP SDFFPSVRDL LDTAAALYRD ALESPEHCSP DATA SEQUENCE HHTALRQAIL CWGDLMTLAT WVGTNLEDPA SRDLVVSYVN TNVGLKFRQL DATA SEQUENCE LWFHISCLTF GRETVLEYLV SFGVWIRTPP AYRPPNAPIL ST 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 1 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.605 175.800 -0.324 0.000 0.967 1 F CA 0.000 57.866 58.000 -0.224 0.000 1.383 1 F CB 0.000 38.946 39.000 -0.090 0.000 1.145 2 H N 3.510 122.740 119.070 0.266 0.000 2.643 2 H HA 0.453 5.009 4.556 0.000 0.000 0.259 2 H C -0.363 175.001 175.328 0.059 0.000 1.298 2 H CA -0.645 55.490 56.048 0.145 0.000 1.301 2 H CB 0.648 30.466 29.762 0.094 0.000 1.422 2 H HN 0.363 nan 8.280 nan 0.000 0.521 3 I N 1.612 122.226 120.570 0.073 0.000 2.396 3 I HA 0.052 4.223 4.170 0.000 0.000 0.289 3 I C 0.463 176.585 176.117 0.009 0.000 1.056 3 I CA -0.215 61.062 61.300 -0.037 0.000 1.365 3 I CB 0.759 38.648 38.000 -0.185 0.000 1.407 3 I HN 0.544 nan 8.210 nan 0.000 0.509 4 D N 9.204 129.611 120.400 0.012 0.000 2.280 4 D HA 0.243 4.883 4.640 0.000 0.000 0.243 4 D C -1.659 174.617 176.300 -0.040 0.000 1.129 4 D CA -2.009 52.005 54.000 0.023 0.000 0.848 4 D CB 2.176 43.009 40.800 0.054 0.000 1.107 4 D HN 0.186 nan 8.370 nan 0.000 0.471 5 P HA -0.177 nan 4.420 nan 0.000 0.217 5 P C 0.470 177.493 177.300 -0.462 0.000 1.158 5 P CA 1.481 64.356 63.100 -0.375 0.000 0.887 5 P CB -0.031 31.259 31.700 -0.683 0.000 0.792 6 Y N -1.594 118.645 120.300 -0.102 0.000 2.466 6 Y HA 0.185 4.735 4.550 0.000 0.000 0.272 6 Y C 2.226 178.100 175.900 -0.043 0.000 1.169 6 Y CA 0.043 58.036 58.100 -0.178 0.000 1.285 6 Y CB -0.526 37.666 38.460 -0.447 0.000 1.078 6 Y HN -0.109 nan 8.280 nan 0.000 0.523 7 K N 1.653 122.105 120.400 0.087 0.000 1.973 7 K HA -0.252 4.068 4.320 0.000 0.000 0.212 7 K C 2.125 178.748 176.600 0.038 0.000 1.047 7 K CA 2.052 58.372 56.287 0.055 0.000 0.937 7 K CB -0.133 32.379 32.500 0.021 0.000 0.721 7 K HN 0.530 nan 8.250 nan 0.000 0.440 8 E N -0.376 119.807 120.200 -0.028 0.000 2.273 8 E HA -0.210 4.140 4.350 0.000 0.000 0.198 8 E C 0.742 177.208 176.600 -0.225 0.000 1.002 8 E CA 1.165 57.463 56.400 -0.171 0.000 0.828 8 E CB -0.286 29.219 29.700 -0.324 0.000 0.747 8 E HN 0.318 nan 8.360 nan 0.000 0.491 9 F N 0.648 120.626 119.950 0.046 0.000 2.701 9 F HA 0.372 4.899 4.527 0.000 0.000 0.295 9 F C 1.554 177.487 175.800 0.222 0.000 1.165 9 F CA 0.320 58.408 58.000 0.147 0.000 1.399 9 F CB 0.766 39.928 39.000 0.270 0.000 0.996 9 F HN 0.197 nan 8.300 nan 0.000 0.513 10 G N 0.179 109.119 108.800 0.232 0.000 2.196 10 G HA2 -0.224 3.736 3.960 0.000 0.000 0.268 10 G HA3 -0.224 3.736 3.960 0.000 0.000 0.268 10 G C 0.483 175.486 174.900 0.172 0.000 0.975 10 G CA 0.304 45.518 45.100 0.189 0.000 0.648 10 G HN 0.736 nan 8.290 nan 0.000 0.538 11 A N -1.956 120.960 122.820 0.161 0.000 3.540 11 A HA 1.037 5.357 4.320 0.000 0.000 0.180 11 A C 0.357 177.940 177.584 -0.003 0.000 1.231 11 A CA 0.672 52.735 52.037 0.043 0.000 0.873 11 A CB 1.444 20.413 19.000 -0.051 0.000 1.548 11 A HN 1.842 nan 8.150 nan 0.000 0.570 12 T N -2.480 112.018 114.554 -0.094 0.000 3.343 12 T HA 0.248 4.598 4.350 0.000 0.000 0.383 12 T C 0.457 175.077 174.700 -0.133 0.000 1.615 12 T CA 0.297 62.373 62.100 -0.039 0.000 1.153 12 T CB 0.623 69.471 68.868 -0.033 0.000 1.434 12 T HN 1.682 nan 8.240 nan 0.000 0.476 13 V N 3.567 123.480 119.914 -0.003 0.000 2.311 13 V HA -0.202 3.918 4.120 0.000 0.000 0.256 13 V C 2.155 178.187 176.094 -0.103 0.000 1.077 13 V CA 3.266 65.537 62.300 -0.049 0.000 1.067 13 V CB -0.522 31.346 31.823 0.075 0.000 0.659 13 V HN 0.995 nan 8.190 nan 0.000 0.451 14 E N -0.666 119.496 120.200 -0.062 0.000 2.058 14 E HA -0.231 4.119 4.350 0.000 0.000 0.194 14 E C 1.904 178.440 176.600 -0.106 0.000 0.997 14 E CA 1.802 58.178 56.400 -0.039 0.000 0.801 14 E CB -0.422 29.271 29.700 -0.012 0.000 0.746 14 E HN 0.589 nan 8.360 nan 0.000 0.450 15 L N 0.301 121.376 121.223 -0.246 0.000 2.017 15 L HA -0.139 4.201 4.340 0.000 0.000 0.208 15 L C 1.951 178.536 176.870 -0.475 0.000 1.073 15 L CA 1.595 56.112 54.840 -0.539 0.000 0.745 15 L CB -0.439 41.354 42.059 -0.445 0.000 0.894 15 L HN 0.183 nan 8.230 nan 0.000 0.432 16 L N -0.396 120.631 121.223 -0.327 0.000 2.261 16 L HA -0.233 4.107 4.340 0.000 0.000 0.216 16 L C 2.693 179.522 176.870 -0.070 0.000 1.114 16 L CA 1.338 56.042 54.840 -0.226 0.000 0.777 16 L CB -0.765 41.029 42.059 -0.442 0.000 0.910 16 L HN 0.573 nan 8.230 nan 0.000 0.440 17 S N -0.180 115.506 115.700 -0.023 0.000 2.420 17 S HA -0.245 4.225 4.470 0.000 0.000 0.237 17 S C 1.911 176.636 174.600 0.208 0.000 1.023 17 S CA 0.965 59.221 58.200 0.093 0.000 0.991 17 S CB -0.605 62.668 63.200 0.122 0.000 0.792 17 S HN 0.295 nan 8.310 nan 0.000 0.488 18 F N 1.834 121.745 119.950 -0.066 0.000 2.091 18 F HA 0.136 4.663 4.527 0.000 0.000 0.299 18 F C 1.375 177.074 175.800 -0.168 0.000 1.103 18 F CA -0.059 57.907 58.000 -0.056 0.000 1.228 18 F CB -1.127 37.856 39.000 -0.028 0.000 0.984 18 F HN 0.211 nan 8.300 nan 0.000 0.477 19 L N 2.025 123.136 121.223 -0.186 0.000 2.462 19 L HA 0.122 4.462 4.340 0.000 0.000 0.272 19 L C -2.049 174.621 176.870 -0.333 0.000 1.166 19 L CA -1.780 52.626 54.840 -0.723 0.000 0.880 19 L CB 0.049 41.494 42.059 -1.023 0.000 1.142 19 L HN -0.194 nan 8.230 nan 0.000 0.473 20 P HA 0.104 nan 4.420 nan 0.000 0.271 20 P C 0.478 177.838 177.300 0.100 0.000 1.220 20 P CA -0.084 63.006 63.100 -0.017 0.000 0.768 20 P CB 1.128 32.870 31.700 0.070 0.000 0.848 21 S N 2.328 118.142 115.700 0.191 0.000 2.390 21 S HA -0.226 4.244 4.470 0.000 0.000 0.234 21 S C 1.071 175.843 174.600 0.287 0.000 1.063 21 S CA 2.117 60.486 58.200 0.280 0.000 1.108 21 S CB -0.973 62.312 63.200 0.142 0.000 0.975 21 S HN 0.728 nan 8.310 nan 0.000 0.442 22 D N 0.220 120.726 120.400 0.177 0.000 2.826 22 D HA 0.029 4.669 4.640 0.000 0.000 0.247 22 D C 0.406 176.793 176.300 0.146 0.000 1.238 22 D CA -0.096 53.987 54.000 0.140 0.000 0.894 22 D CB -0.552 40.310 40.800 0.105 0.000 1.100 22 D HN 0.523 nan 8.370 nan 0.000 0.453 23 F N -0.392 119.489 119.950 -0.115 0.000 2.729 23 F HA 0.350 4.877 4.527 0.000 0.000 0.304 23 F C -0.265 175.246 175.800 -0.481 0.000 1.008 23 F CA -0.859 56.947 58.000 -0.323 0.000 1.188 23 F CB 0.218 38.918 39.000 -0.499 0.000 0.980 23 F HN -0.258 nan 8.300 nan 0.000 0.627 24 F N 4.944 124.707 119.950 -0.311 0.000 2.538 24 F HA 0.314 4.841 4.527 0.000 0.000 0.371 24 F C -1.570 174.020 175.800 -0.350 0.000 1.087 24 F CA -2.211 55.484 58.000 -0.508 0.000 1.250 24 F CB -0.534 38.322 39.000 -0.241 0.000 1.110 24 F HN -0.065 nan 8.300 nan 0.000 0.570 25 P HA 0.038 nan 4.420 nan 0.000 0.275 25 P C -0.493 176.778 177.300 -0.050 0.000 1.270 25 P CA -0.519 62.505 63.100 -0.126 0.000 0.791 25 P CB 0.420 32.048 31.700 -0.121 0.000 1.089 26 S N -0.843 114.827 115.700 -0.050 0.000 2.552 26 S HA 0.012 4.482 4.470 0.000 0.000 0.289 26 S C 1.490 176.035 174.600 -0.093 0.000 1.304 26 S CA -0.521 57.648 58.200 -0.053 0.000 1.063 26 S CB -0.303 62.879 63.200 -0.031 0.000 0.848 26 S HN 0.216 nan 8.310 nan 0.000 0.499 27 V N 4.032 123.844 119.914 -0.171 0.000 2.250 27 V HA -0.274 3.846 4.120 0.000 0.000 0.250 27 V C 2.823 178.805 176.094 -0.186 0.000 1.060 27 V CA 2.654 64.763 62.300 -0.319 0.000 1.030 27 V CB -1.229 30.180 31.823 -0.690 0.000 0.643 27 V HN 1.015 nan 8.190 nan 0.000 0.445 28 R N 0.733 121.181 120.500 -0.088 0.000 2.196 28 R HA -0.234 4.106 4.340 0.000 0.000 0.227 28 R C 2.004 178.286 176.300 -0.031 0.000 1.108 28 R CA 2.630 58.718 56.100 -0.020 0.000 0.884 28 R CB -1.277 29.031 30.300 0.014 0.000 0.839 28 R HN 0.537 nan 8.270 nan 0.000 0.431 29 D N 0.037 120.421 120.400 -0.027 0.000 2.242 29 D HA -0.234 4.406 4.640 0.000 0.000 0.190 29 D C 1.914 178.196 176.300 -0.029 0.000 1.012 29 D CA 1.665 55.651 54.000 -0.023 0.000 0.875 29 D CB -0.340 40.444 40.800 -0.026 0.000 0.922 29 D HN 0.182 nan 8.370 nan 0.000 0.448 30 L N 0.343 121.539 121.223 -0.045 0.000 1.956 30 L HA -0.185 4.155 4.340 0.000 0.000 0.216 30 L C 2.749 179.591 176.870 -0.047 0.000 1.073 30 L CA 1.308 56.121 54.840 -0.044 0.000 0.762 30 L CB -1.267 40.755 42.059 -0.062 0.000 0.889 30 L HN 0.180 nan 8.230 nan 0.000 0.433 31 L N -0.537 120.649 121.223 -0.061 0.000 1.990 31 L HA -0.293 4.047 4.340 0.000 0.000 0.213 31 L C 2.389 179.257 176.870 -0.004 0.000 1.072 31 L CA 1.534 56.356 54.840 -0.030 0.000 0.755 31 L CB -0.907 41.146 42.059 -0.010 0.000 0.889 31 L HN 0.291 nan 8.230 nan 0.000 0.432 32 D N -0.116 120.283 120.400 -0.002 0.000 2.126 32 D HA -0.184 4.456 4.640 0.000 0.000 0.190 32 D C 2.154 178.459 176.300 0.009 0.000 1.001 32 D CA 2.131 56.135 54.000 0.006 0.000 0.841 32 D CB -0.437 40.365 40.800 0.003 0.000 0.949 32 D HN 0.323 nan 8.370 nan 0.000 0.446 33 T N 0.497 115.053 114.554 0.003 0.000 2.915 33 T HA -0.034 4.316 4.350 0.000 0.000 0.269 33 T C 1.950 176.691 174.700 0.068 0.000 1.071 33 T CA 1.202 63.311 62.100 0.016 0.000 1.132 33 T CB -0.190 68.675 68.868 -0.006 0.000 0.878 33 T HN 0.216 nan 8.240 nan 0.000 0.479 34 A N 1.764 124.617 122.820 0.055 0.000 1.855 34 A HA 0.224 4.544 4.320 0.000 0.000 0.215 34 A C 2.683 180.358 177.584 0.153 0.000 1.191 34 A CA 1.630 53.738 52.037 0.119 0.000 0.613 34 A CB -1.212 17.788 19.000 0.000 0.000 0.829 34 A HN 0.496 nan 8.150 nan 0.000 0.442 35 A N -0.338 122.523 122.820 0.068 0.000 2.019 35 A HA 0.191 4.511 4.320 0.000 0.000 0.219 35 A C 2.384 179.979 177.584 0.018 0.000 1.164 35 A CA 1.900 53.964 52.037 0.046 0.000 0.644 35 A CB -0.809 18.208 19.000 0.029 0.000 0.805 35 A HN 1.017 nan 8.150 nan 0.000 0.449 36 A N -0.320 122.508 122.820 0.012 0.000 1.930 36 A HA 0.141 4.462 4.320 0.000 0.000 0.217 36 A C 1.551 179.077 177.584 -0.098 0.000 1.175 36 A CA 1.461 53.481 52.037 -0.029 0.000 0.627 36 A CB -0.353 18.635 19.000 -0.020 0.000 0.815 36 A HN 0.693 nan 8.150 nan 0.000 0.443 37 L N -4.194 116.935 121.223 -0.156 0.000 3.267 37 L HA 0.435 4.775 4.340 0.000 0.000 0.289 37 L C 0.094 176.332 176.870 -1.053 0.000 1.260 37 L CA -0.090 54.431 54.840 -0.531 0.000 1.034 37 L CB 0.171 41.849 42.059 -0.635 0.000 1.413 37 L HN 0.277 nan 8.230 nan 0.000 0.594 38 Y N -1.897 118.383 120.300 -0.034 0.000 2.861 38 Y HA 0.163 4.713 4.550 0.000 0.000 0.284 38 Y C 2.057 177.959 175.900 0.004 0.000 1.006 38 Y CA -0.714 57.378 58.100 -0.014 0.000 1.245 38 Y CB 0.197 38.611 38.460 -0.076 0.000 1.415 38 Y HN -0.025 nan 8.280 nan 0.000 0.586 39 R N 1.762 122.311 120.500 0.082 0.000 2.168 39 R HA -0.225 4.115 4.340 0.000 0.000 0.242 39 R C 1.271 177.604 176.300 0.054 0.000 1.123 39 R CA 2.873 59.006 56.100 0.055 0.000 0.928 39 R CB -0.609 29.702 30.300 0.019 0.000 0.873 39 R HN 0.207 nan 8.270 nan 0.000 0.434 40 D N -0.221 120.196 120.400 0.029 0.000 2.380 40 D HA -0.300 4.340 4.640 0.000 0.000 0.198 40 D C 1.797 178.129 176.300 0.053 0.000 1.027 40 D CA 2.334 56.348 54.000 0.024 0.000 0.880 40 D CB -1.016 39.784 40.800 0.000 0.000 1.064 40 D HN 0.471 nan 8.370 nan 0.000 0.465 41 A N 0.697 123.573 122.820 0.093 0.000 1.859 41 A HA -0.236 4.085 4.320 0.000 0.000 0.218 41 A C 2.623 180.299 177.584 0.153 0.000 1.209 41 A CA 2.159 54.276 52.037 0.133 0.000 0.639 41 A CB -1.210 17.962 19.000 0.287 0.000 0.835 41 A HN 0.330 nan 8.150 nan 0.000 0.450 42 L N -0.666 120.679 121.223 0.203 0.000 2.034 42 L HA -0.310 4.030 4.340 0.000 0.000 0.217 42 L C 2.649 179.563 176.870 0.074 0.000 1.077 42 L CA 2.142 57.065 54.840 0.140 0.000 0.769 42 L CB -0.751 41.365 42.059 0.095 0.000 0.890 42 L HN 0.527 nan 8.230 nan 0.000 0.435 43 E N -0.376 119.857 120.200 0.055 0.000 2.208 43 E HA -0.080 4.270 4.350 0.000 0.000 0.193 43 E C 1.322 177.927 176.600 0.009 0.000 0.988 43 E CA 0.583 56.998 56.400 0.025 0.000 0.828 43 E CB -0.030 29.681 29.700 0.019 0.000 0.763 43 E HN 0.493 nan 8.360 nan 0.000 0.478 44 S N 2.169 117.876 115.700 0.011 0.000 2.540 44 S HA -0.052 4.418 4.470 0.000 0.000 0.272 44 S C -1.774 172.803 174.600 -0.039 0.000 1.357 44 S CA -0.586 57.605 58.200 -0.015 0.000 1.011 44 S CB 0.575 63.762 63.200 -0.021 0.000 0.852 44 S HN -0.068 nan 8.310 nan 0.000 0.535 45 P HA 0.316 nan 4.420 nan 0.000 0.274 45 P C -1.058 176.150 177.300 -0.153 0.000 1.673 45 P CA -0.144 62.901 63.100 -0.091 0.000 1.193 45 P CB -0.262 31.397 31.700 -0.068 0.000 1.571 46 E N 0.082 120.189 120.200 -0.156 0.000 2.260 46 E HA 0.213 4.563 4.350 0.000 0.000 0.266 46 E C -0.871 175.624 176.600 -0.176 0.000 0.887 46 E CA -0.922 55.347 56.400 -0.218 0.000 0.777 46 E CB 0.432 30.074 29.700 -0.098 0.000 1.205 46 E HN 0.221 nan 8.360 nan 0.000 0.414 47 H N 0.415 119.471 119.070 -0.024 0.000 3.140 47 H HA -0.025 4.531 4.556 0.000 0.000 0.316 47 H C 0.349 175.635 175.328 -0.071 0.000 0.986 47 H CA -0.217 55.821 56.048 -0.017 0.000 1.397 47 H CB 0.275 30.035 29.762 -0.002 0.000 1.377 47 H HN 0.568 nan 8.280 nan 0.000 0.585 48 C N 1.498 120.774 119.300 -0.040 0.000 2.735 48 C HA 0.255 4.715 4.460 0.000 0.000 0.271 48 C C 0.613 175.505 174.990 -0.162 0.000 1.281 48 C CA 0.863 59.704 59.018 -0.296 0.000 1.719 48 C CB -1.030 26.163 27.740 -0.913 0.000 2.024 48 C HN 0.992 nan 8.230 nan 0.000 0.566 49 S N -1.329 114.415 115.700 0.074 0.000 2.683 49 S HA 0.208 4.678 4.470 0.000 0.000 0.278 49 S C -2.699 172.045 174.600 0.240 0.000 1.059 49 S CA -0.519 57.799 58.200 0.197 0.000 0.847 49 S CB 0.511 63.924 63.200 0.356 0.000 1.078 49 S HN -0.153 nan 8.310 nan 0.000 0.456 50 P HA -0.176 nan 4.420 nan 0.000 0.215 50 P C 1.314 178.831 177.300 0.361 0.000 1.153 50 P CA 1.547 64.734 63.100 0.146 0.000 0.853 50 P CB -0.408 31.210 31.700 -0.136 0.000 0.788 51 H N -0.588 118.771 119.070 0.481 0.000 2.265 51 H HA -0.161 4.396 4.556 0.000 0.000 0.295 51 H C 2.354 177.552 175.328 -0.217 0.000 1.084 51 H CA 1.527 57.586 56.048 0.018 0.000 1.261 51 H CB -0.956 28.817 29.762 0.018 0.000 1.360 51 H HN 0.342 nan 8.280 nan 0.000 0.487 52 H N 0.067 119.161 119.070 0.039 0.000 2.265 52 H HA -0.136 4.420 4.556 0.000 0.000 0.293 52 H C 2.262 177.555 175.328 -0.059 0.000 1.089 52 H CA 2.115 58.146 56.048 -0.029 0.000 1.244 52 H CB -0.331 29.454 29.762 0.038 0.000 1.355 52 H HN 0.337 nan 8.280 nan 0.000 0.485 53 T N 1.167 115.802 114.554 0.136 0.000 2.570 53 T HA -0.263 4.087 4.350 0.000 0.000 0.266 53 T C 2.299 176.972 174.700 -0.044 0.000 1.071 53 T CA 1.737 63.878 62.100 0.068 0.000 1.172 53 T CB -0.810 68.112 68.868 0.090 0.000 0.864 53 T HN 0.511 nan 8.240 nan 0.000 0.421 54 A N 1.609 124.352 122.820 -0.128 0.000 1.859 54 A HA -0.154 4.166 4.320 0.000 0.000 0.218 54 A C 2.302 179.713 177.584 -0.289 0.000 1.209 54 A CA 2.138 54.011 52.037 -0.273 0.000 0.639 54 A CB -1.216 17.340 19.000 -0.741 0.000 0.835 54 A HN 0.417 nan 8.150 nan 0.000 0.450 55 L N -0.233 120.735 121.223 -0.426 0.000 1.997 55 L HA -0.255 4.085 4.340 0.000 0.000 0.216 55 L C 2.466 179.252 176.870 -0.139 0.000 1.074 55 L CA 2.551 57.242 54.840 -0.247 0.000 0.763 55 L CB -0.810 41.067 42.059 -0.303 0.000 0.890 55 L HN 0.443 nan 8.230 nan 0.000 0.434 56 R N -0.962 119.475 120.500 -0.105 0.000 2.122 56 R HA -0.232 4.108 4.340 0.000 0.000 0.236 56 R C 2.288 178.555 176.300 -0.054 0.000 1.129 56 R CA 2.299 58.369 56.100 -0.050 0.000 0.925 56 R CB -0.608 29.685 30.300 -0.011 0.000 0.850 56 R HN 0.571 nan 8.270 nan 0.000 0.431 57 Q N -0.073 119.695 119.800 -0.054 0.000 2.014 57 Q HA -0.223 4.117 4.340 0.000 0.000 0.207 57 Q C 2.283 178.234 176.000 -0.082 0.000 0.993 57 Q CA 1.869 57.641 55.803 -0.052 0.000 0.850 57 Q CB -0.552 28.164 28.738 -0.037 0.000 0.916 57 Q HN 0.424 nan 8.270 nan 0.000 0.417 58 A N 1.044 123.810 122.820 -0.090 0.000 1.903 58 A HA -0.229 4.091 4.320 0.000 0.000 0.219 58 A C 2.215 179.688 177.584 -0.185 0.000 1.191 58 A CA 1.683 53.638 52.037 -0.136 0.000 0.638 58 A CB -0.905 18.061 19.000 -0.057 0.000 0.823 58 A HN 0.321 nan 8.150 nan 0.000 0.451 59 I N -0.221 120.285 120.570 -0.106 0.000 2.091 59 I HA -0.314 3.856 4.170 0.000 0.000 0.239 59 I C 2.467 178.558 176.117 -0.044 0.000 1.061 59 I CA 1.609 62.875 61.300 -0.056 0.000 1.317 59 I CB -0.326 37.656 38.000 -0.030 0.000 1.031 59 I HN 0.340 nan 8.210 nan 0.000 0.401 60 L N -0.331 120.858 121.223 -0.058 0.000 2.043 60 L HA -0.346 3.994 4.340 0.000 0.000 0.212 60 L C 2.848 179.655 176.870 -0.105 0.000 1.075 60 L CA 1.506 56.312 54.840 -0.056 0.000 0.752 60 L CB -0.981 41.051 42.059 -0.044 0.000 0.891 60 L HN 0.554 nan 8.230 nan 0.000 0.432 61 C N 0.205 119.394 119.300 -0.185 0.000 2.413 61 C HA -0.265 4.195 4.460 0.000 0.000 0.277 61 C C 2.813 177.570 174.990 -0.389 0.000 1.228 61 C CA 0.763 59.622 59.018 -0.265 0.000 1.731 61 C CB -1.180 26.343 27.740 -0.361 0.000 2.042 61 C HN 0.791 nan 8.230 nan 0.000 0.468 62 W N 1.450 122.200 121.300 -0.917 0.000 2.304 62 W HA -0.105 4.555 4.660 0.000 0.000 0.315 62 W C 2.092 178.528 176.519 -0.138 0.000 1.233 62 W CA 1.694 58.674 57.345 -0.608 0.000 1.261 62 W CB -0.934 28.300 29.460 -0.377 0.000 1.150 62 W HN 0.514 nan 8.180 nan 0.000 0.494 63 G N 0.883 109.607 108.800 -0.126 0.000 2.514 63 G HA2 -0.377 3.583 3.960 0.000 0.000 0.217 63 G HA3 -0.377 3.583 3.960 0.000 0.000 0.217 63 G C 1.110 175.883 174.900 -0.211 0.000 1.198 63 G CA 1.608 46.601 45.100 -0.180 0.000 0.780 63 G HN 0.227 nan 8.290 nan 0.000 0.565 64 D N 0.377 120.694 120.400 -0.137 0.000 2.133 64 D HA -0.105 4.535 4.640 0.000 0.000 0.195 64 D C 2.608 178.832 176.300 -0.127 0.000 0.997 64 D CA 0.456 54.395 54.000 -0.102 0.000 0.840 64 D CB -0.366 40.402 40.800 -0.053 0.000 0.947 64 D HN 0.267 nan 8.370 nan 0.000 0.452 65 L N -0.111 121.024 121.223 -0.147 0.000 2.012 65 L HA -0.206 4.134 4.340 0.000 0.000 0.210 65 L C 2.370 179.055 176.870 -0.308 0.000 1.073 65 L CA 0.923 55.660 54.840 -0.170 0.000 0.748 65 L CB -0.360 41.632 42.059 -0.113 0.000 0.891 65 L HN 0.111 nan 8.230 nan 0.000 0.431 66 M N -0.811 118.482 119.600 -0.512 0.000 2.108 66 M HA -0.166 4.314 4.480 0.000 0.000 0.261 66 M C 2.315 178.511 176.300 -0.174 0.000 1.066 66 M CA 1.801 56.858 55.300 -0.404 0.000 1.107 66 M CB -1.597 30.739 32.600 -0.439 0.000 1.356 66 M HN 0.184 nan 8.290 nan 0.000 0.406 67 T N 1.284 115.757 114.554 -0.135 0.000 2.701 67 T HA -0.114 4.236 4.350 0.000 0.000 0.263 67 T C 1.864 176.561 174.700 -0.004 0.000 1.040 67 T CA 1.431 63.502 62.100 -0.047 0.000 1.147 67 T CB -0.451 68.389 68.868 -0.045 0.000 0.865 67 T HN 0.410 nan 8.240 nan 0.000 0.426 68 L N 1.514 122.708 121.223 -0.048 0.000 2.043 68 L HA -0.114 4.226 4.340 0.000 0.000 0.212 68 L C 2.516 179.432 176.870 0.076 0.000 1.075 68 L CA 2.177 57.004 54.840 -0.022 0.000 0.752 68 L CB -0.769 41.256 42.059 -0.057 0.000 0.891 68 L HN 0.212 nan 8.230 nan 0.000 0.432 69 A N -1.418 121.410 122.820 0.013 0.000 1.940 69 A HA -0.180 4.140 4.320 0.000 0.000 0.219 69 A C 2.261 179.890 177.584 0.076 0.000 1.176 69 A CA 2.293 54.349 52.037 0.031 0.000 0.631 69 A CB -1.151 17.820 19.000 -0.049 0.000 0.814 69 A HN 0.570 nan 8.150 nan 0.000 0.446 70 T N -2.018 112.583 114.554 0.077 0.000 2.671 70 T HA -0.139 4.211 4.350 0.000 0.000 0.250 70 T C 1.443 176.243 174.700 0.167 0.000 1.068 70 T CA 1.237 63.392 62.100 0.091 0.000 1.177 70 T CB -0.445 68.465 68.868 0.069 0.000 0.876 70 T HN 0.729 nan 8.240 nan 0.000 0.405 71 W N 1.455 122.743 121.300 -0.020 0.000 2.285 71 W HA -0.235 4.425 4.660 0.000 0.000 0.290 71 W C 1.886 178.401 176.519 -0.008 0.000 1.217 71 W CA 0.753 58.090 57.345 -0.013 0.000 1.207 71 W CB -0.450 29.002 29.460 -0.013 0.000 1.136 71 W HN 0.008 nan 8.180 nan 0.000 0.546 72 V N 0.835 121.058 119.914 0.515 0.000 2.323 72 V HA -0.167 3.953 4.120 0.000 0.000 0.244 72 V C 2.422 178.531 176.094 0.026 0.000 1.041 72 V CA 2.253 64.760 62.300 0.344 0.000 1.025 72 V CB -1.311 30.689 31.823 0.295 0.000 0.656 72 V HN 0.382 nan 8.190 nan 0.000 0.451 73 G N -1.928 106.895 108.800 0.039 0.000 2.559 73 G HA2 -0.198 3.762 3.960 0.000 0.000 0.216 73 G HA3 -0.198 3.762 3.960 0.000 0.000 0.216 73 G C 1.459 176.311 174.900 -0.079 0.000 1.126 73 G CA 1.310 46.402 45.100 -0.014 0.000 0.778 73 G HN 0.482 nan 8.290 nan 0.000 0.543 74 T N -1.472 112.995 114.554 -0.145 0.000 3.129 74 T HA 0.236 4.586 4.350 0.000 0.000 0.267 74 T C 1.220 175.689 174.700 -0.384 0.000 1.018 74 T CA -0.126 61.851 62.100 -0.204 0.000 0.903 74 T CB -0.208 68.571 68.868 -0.148 0.000 1.067 74 T HN 0.193 nan 8.240 nan 0.000 0.549 75 N N -0.039 118.355 118.700 -0.511 0.000 2.008 75 N HA 0.188 4.928 4.740 0.000 0.000 0.228 75 N C -0.872 174.370 175.510 -0.446 0.000 1.375 75 N CA -0.225 52.408 53.050 -0.695 0.000 0.856 75 N CB 0.882 38.387 38.487 -1.637 0.000 1.096 75 N HN 0.267 nan 8.380 nan 0.000 0.489 76 L N 2.764 123.819 121.223 -0.281 0.000 2.257 76 L HA 0.195 4.535 4.340 0.000 0.000 0.290 76 L C 1.547 178.355 176.870 -0.104 0.000 1.044 76 L CA 0.370 55.128 54.840 -0.135 0.000 0.810 76 L CB 1.606 43.635 42.059 -0.051 0.000 1.193 76 L HN 0.272 nan 8.230 nan 0.000 0.425 77 E N 2.664 122.814 120.200 -0.084 0.000 2.033 77 E HA -0.154 4.196 4.350 0.000 0.000 0.189 77 E C 0.398 176.974 176.600 -0.040 0.000 0.979 77 E CA 0.423 56.784 56.400 -0.064 0.000 0.802 77 E CB -0.015 29.652 29.700 -0.055 0.000 0.763 77 E HN 0.498 nan 8.360 nan 0.000 0.449 78 D N 2.351 122.734 120.400 -0.028 0.000 2.349 78 D HA -0.003 4.637 4.640 0.000 0.000 0.266 78 D C -1.375 174.917 176.300 -0.012 0.000 1.293 78 D CA -1.971 52.019 54.000 -0.016 0.000 0.926 78 D CB 1.021 41.815 40.800 -0.009 0.000 1.090 78 D HN -0.024 nan 8.370 nan 0.000 0.502 79 P HA -0.315 nan 4.420 nan 0.000 0.208 79 P C 1.258 178.560 177.300 0.004 0.000 1.180 79 P CA 2.226 65.323 63.100 -0.004 0.000 0.935 79 P CB -0.249 31.450 31.700 -0.003 0.000 0.785 80 A N 0.609 123.433 122.820 0.005 0.000 1.853 80 A HA -0.366 3.954 4.320 0.000 0.000 0.255 80 A C 2.500 180.092 177.584 0.014 0.000 2.273 80 A CA 4.273 56.316 52.037 0.009 0.000 0.797 80 A CB -2.080 16.924 19.000 0.006 0.000 0.844 80 A HN 0.511 nan 8.150 nan 0.000 0.520 81 S N -0.702 115.005 115.700 0.011 0.000 2.406 81 S HA -0.110 4.360 4.470 0.000 0.000 0.224 81 S C 2.003 176.619 174.600 0.025 0.000 1.030 81 S CA 1.019 59.228 58.200 0.016 0.000 0.958 81 S CB -0.447 62.760 63.200 0.011 0.000 0.811 81 S HN 0.755 nan 8.310 nan 0.000 0.489 82 R N 2.303 122.815 120.500 0.019 0.000 2.097 82 R HA -0.212 4.128 4.340 0.000 0.000 0.236 82 R C 1.274 177.597 176.300 0.038 0.000 1.135 82 R CA 2.402 58.517 56.100 0.025 0.000 0.934 82 R CB -1.473 28.827 30.300 -0.000 0.000 0.846 82 R HN 0.331 nan 8.270 nan 0.000 0.431 83 D N 0.878 121.297 120.400 0.031 0.000 2.158 83 D HA -0.164 4.476 4.640 0.000 0.000 0.197 83 D C 2.008 178.340 176.300 0.053 0.000 0.995 83 D CA 0.932 54.956 54.000 0.040 0.000 0.846 83 D CB -0.191 40.628 40.800 0.031 0.000 0.941 83 D HN 0.159 nan 8.370 nan 0.000 0.456 84 L N 0.417 121.667 121.223 0.046 0.000 2.042 84 L HA -0.152 4.189 4.340 0.000 0.000 0.210 84 L C 2.379 179.296 176.870 0.078 0.000 1.076 84 L CA 1.243 56.113 54.840 0.051 0.000 0.749 84 L CB -0.622 41.453 42.059 0.028 0.000 0.893 84 L HN -0.092 nan 8.230 nan 0.000 0.432 85 V N -1.518 118.442 119.914 0.077 0.000 2.273 85 V HA -0.186 3.934 4.120 0.000 0.000 0.242 85 V C 2.337 178.515 176.094 0.140 0.000 1.035 85 V CA 1.265 63.631 62.300 0.110 0.000 1.013 85 V CB 0.018 31.899 31.823 0.097 0.000 0.652 85 V HN 0.233 nan 8.190 nan 0.000 0.452 86 V N 1.365 121.342 119.914 0.105 0.000 2.876 86 V HA -0.250 3.871 4.120 0.000 0.000 0.265 86 V C 2.362 178.513 176.094 0.095 0.000 1.135 86 V CA 2.174 64.528 62.300 0.091 0.000 1.152 86 V CB -1.340 30.524 31.823 0.069 0.000 0.727 86 V HN 0.760 nan 8.190 nan 0.000 0.511 87 S N -1.250 114.520 115.700 0.116 0.000 2.517 87 S HA -0.081 4.390 4.470 0.000 0.000 0.228 87 S C 1.893 176.571 174.600 0.130 0.000 1.060 87 S CA 0.680 58.947 58.200 0.112 0.000 0.937 87 S CB -0.725 62.536 63.200 0.102 0.000 0.840 87 S HN 0.453 nan 8.310 nan 0.000 0.546 88 Y N 2.849 123.171 120.300 0.038 0.000 2.096 88 Y HA -0.230 4.320 4.550 0.000 0.000 0.278 88 Y C 2.255 178.174 175.900 0.033 0.000 1.192 88 Y CA 1.889 60.007 58.100 0.030 0.000 1.143 88 Y CB -0.848 37.624 38.460 0.021 0.000 0.963 88 Y HN 0.148 nan 8.280 nan 0.000 0.505 89 V N 0.642 120.621 119.914 0.108 0.000 2.214 89 V HA -0.386 3.734 4.120 0.000 0.000 0.245 89 V C 1.969 178.067 176.094 0.006 0.000 1.047 89 V CA 2.510 64.815 62.300 0.007 0.000 0.998 89 V CB -0.883 30.963 31.823 0.039 0.000 0.633 89 V HN 0.474 nan 8.190 nan 0.000 0.446 90 N N -1.375 117.366 118.700 0.070 0.000 2.503 90 N HA -0.139 4.601 4.740 0.000 0.000 0.189 90 N C 1.330 176.940 175.510 0.167 0.000 1.048 90 N CA 1.597 54.748 53.050 0.169 0.000 0.905 90 N CB 0.086 38.653 38.487 0.134 0.000 0.951 90 N HN 0.551 nan 8.380 nan 0.000 0.446 91 T N -1.694 112.886 114.554 0.043 0.000 3.221 91 T HA 0.138 4.488 4.350 0.000 0.000 0.250 91 T C 1.215 175.859 174.700 -0.093 0.000 0.988 91 T CA -0.148 61.953 62.100 0.001 0.000 1.163 91 T CB 0.039 68.913 68.868 0.009 0.000 1.098 91 T HN 0.184 nan 8.240 nan 0.000 0.422 92 N N 1.663 120.211 118.700 -0.253 0.000 2.083 92 N HA -0.051 4.689 4.740 0.000 0.000 0.190 92 N C 1.959 177.256 175.510 -0.355 0.000 1.047 92 N CA 1.047 53.897 53.050 -0.334 0.000 0.845 92 N CB -0.447 37.696 38.487 -0.574 0.000 1.025 92 N HN 0.029 nan 8.380 nan 0.000 0.428 93 V N 1.828 121.438 119.914 -0.508 0.000 2.370 93 V HA -0.234 3.886 4.120 0.000 0.000 0.252 93 V C 2.612 178.457 176.094 -0.415 0.000 1.068 93 V CA 2.124 64.140 62.300 -0.473 0.000 1.061 93 V CB -1.440 30.132 31.823 -0.419 0.000 0.656 93 V HN 0.446 nan 8.190 nan 0.000 0.455 94 G N -0.243 108.512 108.800 -0.076 0.000 2.491 94 G HA2 -0.319 3.641 3.960 0.000 0.000 0.218 94 G HA3 -0.319 3.641 3.960 0.000 0.000 0.218 94 G C 1.586 176.400 174.900 -0.143 0.000 1.180 94 G CA 1.293 46.400 45.100 0.012 0.000 0.774 94 G HN 0.493 nan 8.290 nan 0.000 0.562 95 L N 0.476 121.613 121.223 -0.144 0.000 1.976 95 L HA -0.206 4.134 4.340 0.000 0.000 0.223 95 L C 2.959 179.711 176.870 -0.198 0.000 1.081 95 L CA 2.569 57.319 54.840 -0.150 0.000 0.784 95 L CB -0.332 41.653 42.059 -0.124 0.000 0.896 95 L HN 0.103 nan 8.230 nan 0.000 0.438 96 K N -0.539 119.739 120.400 -0.203 0.000 2.000 96 K HA -0.244 4.076 4.320 0.000 0.000 0.218 96 K C 2.047 178.643 176.600 -0.006 0.000 1.053 96 K CA 2.136 58.334 56.287 -0.148 0.000 0.946 96 K CB -0.914 31.476 32.500 -0.184 0.000 0.723 96 K HN 0.268 nan 8.250 nan 0.000 0.446 97 F N 1.469 121.389 119.950 -0.050 0.000 2.184 97 F HA -0.205 4.322 4.527 0.000 0.000 0.301 97 F C 2.446 178.149 175.800 -0.163 0.000 1.076 97 F CA 1.055 59.015 58.000 -0.067 0.000 1.295 97 F CB -0.824 38.160 39.000 -0.026 0.000 1.026 97 F HN 0.123 nan 8.300 nan 0.000 0.494 98 R N -0.097 120.379 120.500 -0.041 0.000 2.062 98 R HA -0.153 4.187 4.340 0.000 0.000 0.231 98 R C 2.190 178.437 176.300 -0.089 0.000 1.136 98 R CA 1.424 57.467 56.100 -0.096 0.000 0.948 98 R CB -0.528 29.701 30.300 -0.119 0.000 0.845 98 R HN 0.357 nan 8.270 nan 0.000 0.430 99 Q N 0.433 120.015 119.800 -0.364 0.000 2.014 99 Q HA -0.238 4.102 4.340 0.000 0.000 0.207 99 Q C 2.186 178.287 176.000 0.169 0.000 0.993 99 Q CA 1.613 57.136 55.803 -0.467 0.000 0.850 99 Q CB -0.313 28.127 28.738 -0.496 0.000 0.916 99 Q HN 0.128 nan 8.270 nan 0.000 0.417 100 L N 0.589 121.922 121.223 0.183 0.000 1.976 100 L HA -0.271 4.070 4.340 0.000 0.000 0.223 100 L C 2.243 179.243 176.870 0.217 0.000 1.081 100 L CA 1.806 56.776 54.840 0.216 0.000 0.784 100 L CB -0.853 41.298 42.059 0.154 0.000 0.896 100 L HN 0.279 nan 8.230 nan 0.000 0.438 101 L N -2.594 118.713 121.223 0.140 0.000 2.129 101 L HA -0.282 4.058 4.340 0.000 0.000 0.212 101 L C 2.328 179.266 176.870 0.113 0.000 1.087 101 L CA 1.682 56.566 54.840 0.075 0.000 0.757 101 L CB -0.709 41.346 42.059 -0.007 0.000 0.896 101 L HN 0.529 nan 8.230 nan 0.000 0.434 102 W N 0.573 121.899 121.300 0.044 0.000 2.418 102 W HA -0.238 4.422 4.660 0.000 0.000 0.319 102 W C 2.505 179.046 176.519 0.036 0.000 1.183 102 W CA 1.099 58.483 57.345 0.065 0.000 1.327 102 W CB -0.640 28.989 29.460 0.282 0.000 1.163 102 W HN 0.052 nan 8.180 nan 0.000 0.479 103 F N 0.725 120.838 119.950 0.271 0.000 2.147 103 F HA -0.330 4.197 4.527 0.000 0.000 0.301 103 F C 2.482 178.043 175.800 -0.398 0.000 1.084 103 F CA 2.630 60.531 58.000 -0.165 0.000 1.268 103 F CB -0.678 38.426 39.000 0.173 0.000 1.009 103 F HN -0.011 nan 8.300 nan 0.000 0.486 104 H N -0.179 118.767 119.070 -0.206 0.000 2.329 104 H HA 0.056 4.613 4.556 0.000 0.000 0.306 104 H C 2.620 177.609 175.328 -0.565 0.000 1.062 104 H CA 1.776 57.610 56.048 -0.356 0.000 1.364 104 H CB -0.685 28.950 29.762 -0.213 0.000 1.409 104 H HN 0.286 nan 8.280 nan 0.000 0.519 105 I N 0.368 120.705 120.570 -0.388 0.000 2.248 105 I HA -0.277 3.893 4.170 0.000 0.000 0.248 105 I C 2.449 178.152 176.117 -0.689 0.000 1.107 105 I CA 0.960 61.917 61.300 -0.571 0.000 1.373 105 I CB -0.161 37.603 38.000 -0.393 0.000 1.055 105 I HN 0.084 nan 8.210 nan 0.000 0.418 106 S N -0.248 114.954 115.700 -0.830 0.000 2.356 106 S HA -0.186 4.284 4.470 0.000 0.000 0.223 106 S C 2.165 176.229 174.600 -0.894 0.000 1.032 106 S CA 1.418 58.989 58.200 -1.048 0.000 1.005 106 S CB -0.256 62.006 63.200 -1.563 0.000 0.867 106 S HN 0.502 nan 8.310 nan 0.000 0.449 107 C N 1.250 120.027 119.300 -0.872 0.000 2.462 107 C HA 0.043 4.504 4.460 0.000 0.000 0.278 107 C C 2.501 177.133 174.990 -0.597 0.000 1.253 107 C CA 0.311 58.879 59.018 -0.751 0.000 1.713 107 C CB -1.467 25.642 27.740 -1.052 0.000 2.049 107 C HN 0.531 nan 8.230 nan 0.000 0.477 108 L N 0.331 121.171 121.223 -0.637 0.000 2.137 108 L HA -0.223 4.117 4.340 0.000 0.000 0.213 108 L C 2.537 179.279 176.870 -0.214 0.000 1.085 108 L CA 1.935 56.503 54.840 -0.454 0.000 0.760 108 L CB -1.040 40.534 42.059 -0.808 0.000 0.893 108 L HN 0.491 nan 8.230 nan 0.000 0.434 109 T N -1.336 113.013 114.554 -0.342 0.000 2.939 109 T HA -0.009 4.341 4.350 0.000 0.000 0.254 109 T C 1.301 175.985 174.700 -0.026 0.000 1.041 109 T CA 0.853 62.809 62.100 -0.240 0.000 1.142 109 T CB 0.072 68.578 68.868 -0.603 0.000 0.874 109 T HN 0.107 nan 8.240 nan 0.000 0.452 110 F N 0.563 120.391 119.950 -0.204 0.000 2.680 110 F HA 0.528 5.055 4.527 0.000 0.000 0.290 110 F C 1.372 177.079 175.800 -0.155 0.000 1.114 110 F CA -0.528 57.372 58.000 -0.167 0.000 1.333 110 F CB -0.077 38.807 39.000 -0.193 0.000 1.091 110 F HN 0.204 nan 8.300 nan 0.000 0.606 111 G N 0.795 109.569 108.800 -0.044 0.000 3.326 111 G HA2 -0.107 3.854 3.960 0.000 0.000 0.681 111 G HA3 -0.107 3.854 3.960 0.000 0.000 0.681 111 G C 0.417 175.261 174.900 -0.092 0.000 1.255 111 G CA -0.290 44.766 45.100 -0.074 0.000 0.976 111 G HN 0.210 nan 8.290 nan 0.000 0.563 112 R N 0.866 121.297 120.500 -0.115 0.000 2.191 112 R HA -0.265 4.075 4.340 0.000 0.000 0.248 112 R C 2.264 178.600 176.300 0.060 0.000 1.127 112 R CA 2.779 58.882 56.100 0.004 0.000 0.943 112 R CB -0.188 30.239 30.300 0.212 0.000 0.891 112 R HN 0.616 nan 8.270 nan 0.000 0.439 113 E N -0.265 119.978 120.200 0.072 0.000 2.013 113 E HA -0.170 4.180 4.350 0.000 0.000 0.202 113 E C 2.061 178.711 176.600 0.084 0.000 1.018 113 E CA 2.224 58.675 56.400 0.084 0.000 0.834 113 E CB -0.879 28.863 29.700 0.069 0.000 0.770 113 E HN 0.541 nan 8.360 nan 0.000 0.459 114 T N 1.465 116.056 114.554 0.061 0.000 2.620 114 T HA -0.214 4.136 4.350 0.000 0.000 0.267 114 T C 2.165 176.938 174.700 0.122 0.000 1.044 114 T CA 2.055 64.200 62.100 0.075 0.000 1.161 114 T CB -0.880 68.015 68.868 0.046 0.000 0.862 114 T HN -0.029 nan 8.240 nan 0.000 0.438 115 V N 1.634 121.583 119.914 0.058 0.000 2.252 115 V HA -0.177 3.943 4.120 0.000 0.000 0.249 115 V C 2.622 178.844 176.094 0.215 0.000 1.056 115 V CA 1.773 64.098 62.300 0.042 0.000 1.022 115 V CB -0.781 30.893 31.823 -0.248 0.000 0.641 115 V HN 0.446 nan 8.190 nan 0.000 0.445 116 L N -0.688 120.647 121.223 0.188 0.000 1.994 116 L HA -0.232 4.108 4.340 0.000 0.000 0.208 116 L C 2.533 179.526 176.870 0.204 0.000 1.071 116 L CA 1.919 56.890 54.840 0.218 0.000 0.745 116 L CB -0.734 41.436 42.059 0.185 0.000 0.892 116 L HN 0.333 nan 8.230 nan 0.000 0.431 117 E N -0.655 119.653 120.200 0.181 0.000 2.086 117 E HA -0.309 4.041 4.350 0.000 0.000 0.200 117 E C 1.994 178.737 176.600 0.237 0.000 1.012 117 E CA 1.929 58.433 56.400 0.174 0.000 0.812 117 E CB -0.282 29.503 29.700 0.141 0.000 0.743 117 E HN 0.372 nan 8.360 nan 0.000 0.453 118 Y N 1.127 121.520 120.300 0.155 0.000 2.040 118 Y HA -0.318 4.232 4.550 0.000 0.000 0.275 118 Y C 1.918 177.974 175.900 0.259 0.000 1.171 118 Y CA 1.957 60.182 58.100 0.209 0.000 1.123 118 Y CB -0.502 38.110 38.460 0.253 0.000 0.963 118 Y HN -0.002 nan 8.280 nan 0.000 0.493 119 L N -1.198 120.242 121.223 0.361 0.000 1.997 119 L HA -0.332 4.008 4.340 0.000 0.000 0.216 119 L C 2.460 179.469 176.870 0.231 0.000 1.074 119 L CA 1.730 56.695 54.840 0.208 0.000 0.763 119 L CB -1.193 40.966 42.059 0.167 0.000 0.890 119 L HN 0.176 nan 8.230 nan 0.000 0.434 120 V N -0.880 119.156 119.914 0.204 0.000 2.261 120 V HA -0.291 3.829 4.120 0.000 0.000 0.246 120 V C 2.594 178.835 176.094 0.246 0.000 1.047 120 V CA 2.120 64.596 62.300 0.292 0.000 1.015 120 V CB -0.182 31.761 31.823 0.200 0.000 0.642 120 V HN 0.387 nan 8.190 nan 0.000 0.446 121 S N -0.846 114.942 115.700 0.146 0.000 2.440 121 S HA -0.212 4.258 4.470 0.000 0.000 0.240 121 S C 1.632 176.252 174.600 0.033 0.000 1.014 121 S CA 1.910 60.156 58.200 0.077 0.000 0.980 121 S CB -0.407 62.829 63.200 0.059 0.000 0.775 121 S HN 0.621 nan 8.310 nan 0.000 0.499 122 F N 1.823 121.676 119.950 -0.162 0.000 2.147 122 F HA 0.180 4.707 4.527 0.000 0.000 0.291 122 F C 2.220 178.016 175.800 -0.007 0.000 1.093 122 F CA 0.880 58.746 58.000 -0.224 0.000 1.263 122 F CB -1.163 37.544 39.000 -0.489 0.000 1.036 122 F HN 0.191 nan 8.300 nan 0.000 0.481 123 G N 1.186 110.219 108.800 0.388 0.000 2.875 123 G HA2 -0.395 3.565 3.960 0.000 0.000 0.220 123 G HA3 -0.395 3.565 3.960 0.000 0.000 0.220 123 G C 1.606 176.494 174.900 -0.020 0.000 1.293 123 G CA 2.777 47.912 45.100 0.059 0.000 0.789 123 G HN 0.448 nan 8.290 nan 0.000 0.677 124 V N -0.100 119.800 119.914 -0.023 0.000 2.352 124 V HA -0.419 3.702 4.120 0.000 0.000 0.242 124 V C 2.181 178.253 176.094 -0.038 0.000 1.032 124 V CA 3.213 65.497 62.300 -0.027 0.000 1.108 124 V CB -1.669 30.169 31.823 0.024 0.000 0.838 124 V HN 0.722 nan 8.190 nan 0.000 0.488 125 W N 0.315 121.463 121.300 -0.254 0.000 2.274 125 W HA -0.275 4.385 4.660 0.000 0.000 0.333 125 W C 2.547 178.875 176.519 -0.319 0.000 1.290 125 W CA 2.566 59.725 57.345 -0.310 0.000 1.208 125 W CB -0.608 28.567 29.460 -0.474 0.000 1.155 125 W HN 0.256 nan 8.180 nan 0.000 0.462 126 I N 1.468 121.971 120.570 -0.111 0.000 2.143 126 I HA -0.346 3.824 4.170 0.000 0.000 0.245 126 I C 2.229 178.141 176.117 -0.340 0.000 1.068 126 I CA 2.143 63.237 61.300 -0.343 0.000 1.326 126 I CB -1.133 36.941 38.000 0.125 0.000 1.028 126 I HN 0.246 nan 8.210 nan 0.000 0.412 127 R N -0.399 119.966 120.500 -0.225 0.000 2.323 127 R HA 0.030 4.370 4.340 0.000 0.000 0.198 127 R C 0.481 176.658 176.300 -0.204 0.000 0.988 127 R CA 0.136 56.113 56.100 -0.205 0.000 1.041 127 R CB -0.665 29.519 30.300 -0.194 0.000 0.926 127 R HN 0.275 nan 8.270 nan 0.000 0.476 128 T N 3.668 118.062 114.554 -0.268 0.000 2.794 128 T HA 0.193 4.543 4.350 0.000 0.000 0.296 128 T C -2.374 172.209 174.700 -0.196 0.000 0.949 128 T CA -1.402 60.574 62.100 -0.208 0.000 1.101 128 T CB 1.427 70.163 68.868 -0.221 0.000 0.905 128 T HN -0.064 nan 8.240 nan 0.000 0.516 129 P HA 0.033 nan 4.420 nan 0.000 0.261 129 P C -1.886 175.349 177.300 -0.109 0.000 1.173 129 P CA -1.042 62.022 63.100 -0.060 0.000 0.760 129 P CB 0.109 31.844 31.700 0.058 0.000 0.783 130 P HA -0.319 nan 4.420 nan 0.000 0.217 130 P C 1.340 178.502 177.300 -0.230 0.000 1.158 130 P CA 2.385 65.364 63.100 -0.202 0.000 0.887 130 P CB -0.375 31.224 31.700 -0.167 0.000 0.792 131 A N -1.696 120.954 122.820 -0.284 0.000 1.971 131 A HA -0.238 4.082 4.320 0.000 0.000 0.222 131 A C 1.404 178.501 177.584 -0.813 0.000 1.182 131 A CA 2.135 53.821 52.037 -0.584 0.000 0.649 131 A CB -1.780 16.771 19.000 -0.748 0.000 0.818 131 A HN 0.328 nan 8.150 nan 0.000 0.458 132 Y N -2.251 117.988 120.300 -0.102 0.000 2.588 132 Y HA 0.331 4.881 4.550 0.000 0.000 0.247 132 Y C 0.728 176.558 175.900 -0.117 0.000 1.157 132 Y CA -0.576 57.470 58.100 -0.091 0.000 1.215 132 Y CB 0.206 38.620 38.460 -0.076 0.000 1.245 132 Y HN 0.197 nan 8.280 nan 0.000 0.534 133 R N 3.895 124.339 120.500 -0.094 0.000 2.351 133 R HA 0.182 4.522 4.340 0.000 0.000 0.318 133 R C -2.359 173.893 176.300 -0.081 0.000 1.055 133 R CA -1.619 54.346 56.100 -0.225 0.000 0.968 133 R CB 0.154 30.133 30.300 -0.535 0.000 0.974 133 R HN -0.028 nan 8.270 nan 0.000 0.439 134 P HA -0.109 nan 4.420 nan 0.000 0.269 134 P C -2.203 175.231 177.300 0.223 0.000 1.200 134 P CA -0.787 62.415 63.100 0.169 0.000 0.779 134 P CB 0.221 32.060 31.700 0.231 0.000 0.841 135 P HA -0.130 nan 4.420 nan 0.000 0.213 135 P C 0.289 177.699 177.300 0.183 0.000 1.170 135 P CA 1.403 64.583 63.100 0.133 0.000 0.893 135 P CB -0.156 31.590 31.700 0.076 0.000 0.784 136 N N 0.738 119.513 118.700 0.125 0.000 2.518 136 N HA 0.341 5.082 4.740 0.000 0.000 0.283 136 N C -0.155 175.322 175.510 -0.056 0.000 1.119 136 N CA -0.406 52.670 53.050 0.042 0.000 0.983 136 N CB 1.557 40.047 38.487 0.004 0.000 1.139 136 N HN 0.014 nan 8.380 nan 0.000 0.465 137 A N 1.781 124.360 122.820 -0.401 0.000 2.242 137 A HA 0.585 4.905 4.320 0.000 0.000 0.304 137 A C -2.153 174.982 177.584 -0.749 0.000 1.100 137 A CA -1.398 49.800 52.037 -1.399 0.000 0.860 137 A CB -0.126 17.573 19.000 -2.169 0.000 1.168 137 A HN 0.665 nan 8.150 nan 0.000 0.503 138 P HA 0.399 nan 4.420 nan 0.000 0.274 138 P C -0.873 176.482 177.300 0.092 0.000 1.231 138 P CA 0.087 63.046 63.100 -0.235 0.000 0.790 138 P CB 1.035 32.596 31.700 -0.231 0.000 0.951 139 I N 1.450 122.192 120.570 0.285 0.000 2.752 139 I HA 0.249 4.419 4.170 0.000 0.000 0.295 139 I C -0.675 175.600 176.117 0.262 0.000 1.219 139 I CA -1.375 60.162 61.300 0.395 0.000 1.030 139 I CB 2.169 40.274 38.000 0.174 0.000 1.259 139 I HN 0.209 nan 8.210 nan 0.000 0.423 140 L N 5.019 126.278 121.223 0.059 0.000 2.461 140 L HA 0.260 4.600 4.340 0.000 0.000 0.272 140 L C 0.064 176.846 176.870 -0.146 0.000 1.197 140 L CA 0.527 55.304 54.840 -0.105 0.000 0.836 140 L CB 1.268 43.345 42.059 0.031 0.000 1.105 140 L HN 0.663 nan 8.230 nan 0.000 0.477 141 S N 0.970 116.235 115.700 -0.726 0.000 2.551 141 S HA 0.249 4.719 4.470 0.000 0.000 0.325 141 S C -0.638 173.452 174.600 -0.849 0.000 0.963 141 S CA -0.295 57.478 58.200 -0.711 0.000 0.876 141 S CB 0.506 63.570 63.200 -0.226 0.000 1.132 141 S HN 0.878 nan 8.310 nan 0.000 0.458 142 T N 0.000 114.007 114.554 -0.912 0.000 3.816 142 T HA 0.000 4.350 4.350 0.000 0.000 0.228 142 T CA 0.000 61.843 62.100 -0.429 0.000 1.349 142 T CB 0.000 68.760 68.868 -0.179 0.000 0.612 142 T HN 0.000 nan 8.240 nan 0.000 0.658