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 3kxs_1_C DATA FIRST_RESID 1 DATA SEQUENCE MDIDPYKEFG ATVELLSFLP SDFFPSVRDL LDTAAALYRD ALESPEHCSP DATA SEQUENCE HHTALRQAIL CWGDLMTLAT WVGTNLEDPA SRDLVVSYVN TNVGLKFRQL DATA SEQUENCE LWFHISCLTF GRETVLEYLV SFGVWIRTPP AARPPNAPIL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.601 32.600 0.001 0.000 1.302 2 D N 2.147 122.549 120.400 0.003 0.000 2.473 2 D HA 0.585 5.222 4.640 -0.005 0.000 0.226 2 D C -1.495 174.807 176.300 0.003 0.000 1.089 2 D CA 0.010 54.013 54.000 0.005 0.000 0.883 2 D CB 0.504 41.307 40.800 0.005 0.000 1.029 2 D HN 0.479 nan 8.370 nan 0.000 0.517 3 I N 2.560 123.132 120.570 0.003 0.000 2.330 3 I HA 0.172 4.339 4.170 -0.005 0.000 0.289 3 I C 0.076 176.193 176.117 -0.001 0.000 1.001 3 I CA -0.764 60.536 61.300 -0.001 0.000 1.193 3 I CB 1.596 39.593 38.000 -0.004 0.000 1.345 3 I HN 0.147 nan 8.210 nan 0.000 0.461 4 D N 9.604 130.008 120.400 0.006 0.000 2.359 4 D HA 0.217 4.855 4.640 -0.005 0.000 0.230 4 D C -1.502 174.794 176.300 -0.007 0.000 1.118 4 D CA -2.073 51.939 54.000 0.020 0.000 0.844 4 D CB 1.959 42.793 40.800 0.057 0.000 1.059 4 D HN 0.262 nan 8.370 nan 0.000 0.493 5 P HA -0.162 nan 4.420 nan 0.000 0.221 5 P C 0.773 177.967 177.300 -0.178 0.000 1.145 5 P CA 0.977 63.966 63.100 -0.184 0.000 0.795 5 P CB 0.040 31.522 31.700 -0.364 0.000 0.775 6 Y N 0.152 120.475 120.300 0.038 0.000 2.519 6 Y HA 0.078 4.625 4.550 -0.005 0.000 0.287 6 Y C 2.760 178.736 175.900 0.127 0.000 1.128 6 Y CA 0.555 58.672 58.100 0.029 0.000 1.282 6 Y CB -0.542 37.767 38.460 -0.253 0.000 1.027 6 Y HN -0.096 nan 8.280 nan 0.000 0.551 7 K N 1.560 122.058 120.400 0.163 0.000 2.026 7 K HA -0.245 4.072 4.320 -0.005 0.000 0.208 7 K C 1.903 178.515 176.600 0.019 0.000 1.048 7 K CA 1.901 58.241 56.287 0.089 0.000 0.929 7 K CB -0.143 32.382 32.500 0.041 0.000 0.713 7 K HN 0.551 nan 8.250 nan 0.000 0.439 8 E N -0.591 119.544 120.200 -0.109 0.000 2.396 8 E HA -0.180 4.167 4.350 -0.005 0.000 0.200 8 E C 0.505 176.844 176.600 -0.435 0.000 1.023 8 E CA 0.908 57.115 56.400 -0.322 0.000 0.857 8 E CB -0.135 29.249 29.700 -0.527 0.000 0.775 8 E HN 0.322 nan 8.360 nan 0.000 0.525 9 F N 0.053 120.081 119.950 0.131 0.000 2.668 9 F HA 0.419 4.944 4.527 -0.004 0.000 0.301 9 F C 1.449 177.417 175.800 0.280 0.000 1.106 9 F CA 0.031 58.173 58.000 0.237 0.000 1.289 9 F CB 1.223 40.508 39.000 0.474 0.000 1.006 9 F HN 0.144 nan 8.300 nan 0.000 0.535 10 G N 0.542 109.502 108.800 0.266 0.000 2.148 10 G HA2 -0.065 3.893 3.960 -0.005 0.000 0.254 10 G HA3 -0.065 3.893 3.960 -0.005 0.000 0.254 10 G C 0.249 175.276 174.900 0.211 0.000 0.981 10 G CA 0.178 45.405 45.100 0.212 0.000 0.670 10 G HN 0.752 nan 8.290 nan 0.000 0.528 11 A N -1.597 121.353 122.820 0.218 0.000 2.539 11 A HA 1.101 5.418 4.320 -0.005 0.000 0.272 11 A C 0.296 177.927 177.584 0.078 0.000 1.286 11 A CA 0.673 52.773 52.037 0.105 0.000 0.792 11 A CB 1.302 20.291 19.000 -0.019 0.000 1.355 11 A HN 1.951 nan 8.150 nan 0.000 0.472 12 T N -4.379 110.154 114.554 -0.036 0.000 2.731 12 T HA 0.431 4.778 4.350 -0.005 0.000 0.300 12 T C 0.555 175.161 174.700 -0.156 0.000 1.283 12 T CA 0.321 62.427 62.100 0.010 0.000 1.005 12 T CB 0.713 69.584 68.868 0.006 0.000 1.420 12 T HN 1.601 nan 8.240 nan 0.000 0.503 13 V N 0.378 120.274 119.914 -0.029 0.000 2.515 13 V HA 0.004 4.121 4.120 -0.005 0.000 0.250 13 V C 2.333 178.311 176.094 -0.194 0.000 1.058 13 V CA 2.494 64.731 62.300 -0.106 0.000 1.064 13 V CB -0.828 31.008 31.823 0.022 0.000 0.675 13 V HN 0.959 nan 8.190 nan 0.000 0.461 14 E N -0.267 119.836 120.200 -0.161 0.000 2.150 14 E HA -0.154 4.193 4.350 -0.005 0.000 0.193 14 E C 1.802 178.235 176.600 -0.278 0.000 0.985 14 E CA 1.203 57.460 56.400 -0.238 0.000 0.814 14 E CB -0.268 29.314 29.700 -0.196 0.000 0.752 14 E HN 0.552 nan 8.360 nan 0.000 0.466 15 L N -0.420 120.729 121.223 -0.123 0.000 2.072 15 L HA -0.041 4.296 4.340 -0.005 0.000 0.205 15 L C 1.742 178.633 176.870 0.035 0.000 1.079 15 L CA 1.265 56.160 54.840 0.090 0.000 0.752 15 L CB -0.444 41.647 42.059 0.052 0.000 0.906 15 L HN 0.179 nan 8.230 nan 0.000 0.436 16 L N -1.010 120.097 121.223 -0.194 0.000 2.083 16 L HA -0.131 4.206 4.340 -0.005 0.000 0.209 16 L C 2.417 179.258 176.870 -0.047 0.000 1.083 16 L CA 1.417 56.165 54.840 -0.154 0.000 0.752 16 L CB -0.945 40.862 42.059 -0.421 0.000 0.899 16 L HN 0.140 nan 8.230 nan 0.000 0.433 17 S N -1.134 114.486 115.700 -0.133 0.000 2.547 17 S HA -0.061 4.406 4.470 -0.005 0.000 0.235 17 S C 1.676 176.237 174.600 -0.065 0.000 0.980 17 S CA 0.463 58.594 58.200 -0.114 0.000 0.941 17 S CB -0.417 62.671 63.200 -0.186 0.000 0.763 17 S HN 0.253 nan 8.310 nan 0.000 0.532 18 F N 1.453 121.409 119.950 0.010 0.000 2.293 18 F HA 0.139 4.663 4.527 -0.005 0.000 0.300 18 F C 0.918 176.806 175.800 0.147 0.000 1.086 18 F CA 0.330 58.383 58.000 0.089 0.000 1.375 18 F CB -0.340 38.743 39.000 0.137 0.000 1.045 18 F HN 0.110 nan 8.300 nan 0.000 0.516 19 L N 1.785 123.064 121.223 0.094 0.000 2.350 19 L HA 0.256 4.593 4.340 -0.005 0.000 0.275 19 L C -1.880 174.946 176.870 -0.072 0.000 1.099 19 L CA -2.071 52.573 54.840 -0.327 0.000 0.808 19 L CB 0.451 41.901 42.059 -1.014 0.000 1.149 19 L HN -0.223 nan 8.230 nan 0.000 0.442 20 P HA 0.091 nan 4.420 nan 0.000 0.271 20 P C 0.197 177.566 177.300 0.116 0.000 1.218 20 P CA -0.234 62.908 63.100 0.069 0.000 0.780 20 P CB 1.061 32.822 31.700 0.101 0.000 0.901 21 S N 1.648 117.452 115.700 0.173 0.000 2.380 21 S HA -0.204 4.263 4.470 -0.005 0.000 0.229 21 S C 1.311 176.036 174.600 0.209 0.000 1.043 21 S CA 1.964 60.305 58.200 0.234 0.000 1.038 21 S CB -0.796 62.486 63.200 0.138 0.000 0.872 21 S HN 0.636 nan 8.310 nan 0.000 0.456 22 D N 0.850 121.318 120.400 0.113 0.000 2.178 22 D HA -0.144 4.494 4.640 -0.005 0.000 0.201 22 D C 1.654 177.952 176.300 -0.003 0.000 0.980 22 D CA 0.665 54.701 54.000 0.059 0.000 0.842 22 D CB -0.627 40.201 40.800 0.047 0.000 0.948 22 D HN 0.468 nan 8.370 nan 0.000 0.472 23 F N 1.550 121.346 119.950 -0.257 0.000 2.120 23 F HA -0.130 4.396 4.527 -0.002 0.000 0.300 23 F C 0.545 175.970 175.800 -0.625 0.000 1.095 23 F CA 0.822 58.508 58.000 -0.523 0.000 1.249 23 F CB -0.322 38.162 39.000 -0.861 0.000 0.995 23 F HN -0.272 nan 8.300 nan 0.000 0.480 24 F N 1.747 121.644 119.950 -0.089 0.000 2.484 24 F HA 0.294 4.818 4.527 -0.005 0.000 0.360 24 F C -1.628 174.087 175.800 -0.142 0.000 1.101 24 F CA -2.353 55.531 58.000 -0.193 0.000 1.251 24 F CB -0.650 38.303 39.000 -0.078 0.000 1.132 24 F HN -0.181 nan 8.300 nan 0.000 0.570 25 P HA 0.123 nan 4.420 nan 0.000 0.274 25 P C -0.627 176.710 177.300 0.062 0.000 1.260 25 P CA -0.581 62.540 63.100 0.035 0.000 0.793 25 P CB 0.525 32.261 31.700 0.061 0.000 1.048 26 S N -0.936 114.780 115.700 0.027 0.000 2.614 26 S HA 0.118 4.585 4.470 -0.005 0.000 0.265 26 S C 1.268 175.851 174.600 -0.028 0.000 1.303 26 S CA -0.572 57.632 58.200 0.007 0.000 1.000 26 S CB 0.131 63.339 63.200 0.013 0.000 0.935 26 S HN 0.144 nan 8.310 nan 0.000 0.551 27 V N 1.458 121.309 119.914 -0.105 0.000 2.343 27 V HA -0.141 3.976 4.120 -0.005 0.000 0.247 27 V C 2.908 178.933 176.094 -0.114 0.000 1.051 27 V CA 2.282 64.443 62.300 -0.231 0.000 1.036 27 V CB -1.110 30.342 31.823 -0.620 0.000 0.654 27 V HN 0.916 nan 8.190 nan 0.000 0.451 28 R N 0.707 121.191 120.500 -0.028 0.000 2.096 28 R HA -0.181 4.157 4.340 -0.005 0.000 0.240 28 R C 1.984 178.293 176.300 0.015 0.000 1.139 28 R CA 2.100 58.211 56.100 0.019 0.000 0.952 28 R CB -0.837 29.489 30.300 0.043 0.000 0.854 28 R HN 0.533 nan 8.270 nan 0.000 0.436 29 D N -0.123 120.284 120.400 0.012 0.000 2.097 29 D HA -0.146 4.491 4.640 -0.005 0.000 0.195 29 D C 1.979 178.294 176.300 0.025 0.000 0.989 29 D CA 1.382 55.393 54.000 0.017 0.000 0.827 29 D CB -0.191 40.618 40.800 0.016 0.000 0.966 29 D HN 0.244 nan 8.370 nan 0.000 0.456 30 L N 0.402 121.643 121.223 0.031 0.000 2.042 30 L HA -0.183 4.154 4.340 -0.005 0.000 0.210 30 L C 2.642 179.536 176.870 0.040 0.000 1.076 30 L CA 0.785 55.656 54.840 0.051 0.000 0.749 30 L CB -0.419 41.678 42.059 0.063 0.000 0.893 30 L HN 0.045 nan 8.230 nan 0.000 0.432 31 L N -0.735 120.500 121.223 0.020 0.000 2.046 31 L HA -0.226 4.111 4.340 -0.005 0.000 0.208 31 L C 2.310 179.205 176.870 0.041 0.000 1.077 31 L CA 1.102 55.965 54.840 0.039 0.000 0.747 31 L CB -0.661 41.425 42.059 0.045 0.000 0.896 31 L HN 0.286 nan 8.230 nan 0.000 0.432 32 D N -0.476 119.942 120.400 0.030 0.000 2.097 32 D HA -0.154 4.484 4.640 -0.005 0.000 0.195 32 D C 2.181 178.486 176.300 0.007 0.000 0.989 32 D CA 1.749 55.760 54.000 0.019 0.000 0.827 32 D CB -0.249 40.559 40.800 0.013 0.000 0.966 32 D HN 0.228 nan 8.370 nan 0.000 0.456 33 T N 0.923 115.482 114.554 0.008 0.000 2.720 33 T HA -0.155 4.192 4.350 -0.005 0.000 0.268 33 T C 1.979 176.678 174.700 -0.001 0.000 1.037 33 T CA 1.590 63.684 62.100 -0.010 0.000 1.144 33 T CB -0.295 68.577 68.868 0.007 0.000 0.864 33 T HN 0.204 nan 8.240 nan 0.000 0.444 34 A N 1.499 124.351 122.820 0.054 0.000 1.883 34 A HA 0.090 4.407 4.320 -0.005 0.000 0.217 34 A C 2.667 180.300 177.584 0.082 0.000 1.186 34 A CA 2.015 54.124 52.037 0.120 0.000 0.624 34 A CB -1.238 17.830 19.000 0.113 0.000 0.822 34 A HN 0.518 nan 8.150 nan 0.000 0.444 35 A N -0.105 122.743 122.820 0.046 0.000 1.865 35 A HA 0.101 4.418 4.320 -0.005 0.000 0.217 35 A C 2.565 180.136 177.584 -0.022 0.000 1.191 35 A CA 2.497 54.550 52.037 0.026 0.000 0.623 35 A CB -1.252 17.763 19.000 0.025 0.000 0.826 35 A HN 1.204 nan 8.150 nan 0.000 0.444 36 A N -0.609 122.182 122.820 -0.049 0.000 1.917 36 A HA -0.084 4.233 4.320 -0.005 0.000 0.219 36 A C 2.132 179.612 177.584 -0.173 0.000 1.182 36 A CA 1.827 53.810 52.037 -0.090 0.000 0.633 36 A CB -0.545 18.403 19.000 -0.086 0.000 0.819 36 A HN 0.514 nan 8.150 nan 0.000 0.448 37 L N -3.889 117.158 121.223 -0.293 0.000 2.357 37 L HA 0.106 4.444 4.340 -0.005 0.000 0.211 37 L C 1.066 177.487 176.870 -0.748 0.000 1.075 37 L CA 0.557 55.011 54.840 -0.642 0.000 0.830 37 L CB 0.075 41.502 42.059 -1.054 0.000 0.996 37 L HN 0.442 nan 8.230 nan 0.000 0.467 38 Y N -1.638 118.660 120.300 -0.003 0.000 2.738 38 Y HA 0.278 4.826 4.550 -0.003 0.000 0.249 38 Y C 1.874 177.802 175.900 0.047 0.000 1.157 38 Y CA -0.748 57.373 58.100 0.036 0.000 1.189 38 Y CB -0.111 38.376 38.460 0.045 0.000 1.262 38 Y HN -0.089 nan 8.280 nan 0.000 0.554 39 R N 0.988 121.545 120.500 0.095 0.000 2.103 39 R HA -0.202 4.135 4.340 -0.005 0.000 0.242 39 R C 0.759 177.106 176.300 0.079 0.000 1.142 39 R CA 2.622 58.768 56.100 0.078 0.000 0.960 39 R CB 0.019 30.339 30.300 0.034 0.000 0.858 39 R HN 0.354 nan 8.270 nan 0.000 0.439 40 D N -0.269 120.170 120.400 0.065 0.000 2.077 40 D HA -0.097 4.540 4.640 -0.005 0.000 0.197 40 D C 1.848 178.180 176.300 0.054 0.000 0.983 40 D CA 1.795 55.823 54.000 0.046 0.000 0.841 40 D CB -0.325 40.491 40.800 0.027 0.000 0.992 40 D HN 0.348 nan 8.370 nan 0.000 0.450 41 A N 0.600 123.466 122.820 0.075 0.000 1.929 41 A HA -0.264 4.054 4.320 -0.005 0.000 0.221 41 A C 2.265 179.885 177.584 0.059 0.000 1.211 41 A CA 1.634 53.691 52.037 0.035 0.000 0.657 41 A CB -1.191 17.840 19.000 0.052 0.000 0.827 41 A HN 0.273 nan 8.150 nan 0.000 0.462 42 L N -0.972 120.342 121.223 0.152 0.000 2.083 42 L HA -0.193 4.144 4.340 -0.005 0.000 0.209 42 L C 2.322 179.239 176.870 0.079 0.000 1.083 42 L CA 1.712 56.638 54.840 0.144 0.000 0.752 42 L CB -0.551 41.604 42.059 0.160 0.000 0.899 42 L HN 0.532 nan 8.230 nan 0.000 0.433 43 E N -0.884 119.351 120.200 0.058 0.000 2.478 43 E HA 0.005 4.352 4.350 -0.005 0.000 0.194 43 E C 0.968 177.577 176.600 0.014 0.000 1.045 43 E CA -0.161 56.260 56.400 0.035 0.000 0.868 43 E CB 0.244 29.963 29.700 0.031 0.000 0.885 43 E HN 0.218 nan 8.360 nan 0.000 0.505 44 S N 2.075 117.778 115.700 0.006 0.000 2.569 44 S HA 0.006 4.473 4.470 -0.005 0.000 0.274 44 S C -1.346 173.229 174.600 -0.042 0.000 1.353 44 S CA -0.993 57.193 58.200 -0.023 0.000 1.023 44 S CB 0.614 63.789 63.200 -0.041 0.000 0.876 44 S HN 0.008 nan 8.310 nan 0.000 0.540 45 P HA 0.152 nan 4.420 nan 0.000 0.255 45 P C -0.480 176.725 177.300 -0.158 0.000 1.248 45 P CA 0.179 63.229 63.100 -0.084 0.000 0.807 45 P CB -0.109 31.551 31.700 -0.067 0.000 1.150 46 E N -0.279 119.821 120.200 -0.166 0.000 2.227 46 E HA 0.258 4.605 4.350 -0.005 0.000 0.268 46 E C -0.489 175.970 176.600 -0.234 0.000 0.907 46 E CA -1.008 55.236 56.400 -0.260 0.000 0.786 46 E CB 0.615 30.216 29.700 -0.164 0.000 1.191 46 E HN 0.114 nan 8.360 nan 0.000 0.411 47 H N 1.409 120.460 119.070 -0.032 0.000 3.004 47 H HA 0.014 4.567 4.556 -0.005 0.000 0.316 47 H C 0.110 175.395 175.328 -0.072 0.000 1.014 47 H CA -0.304 55.727 56.048 -0.028 0.000 1.454 47 H CB 0.740 30.499 29.762 -0.005 0.000 1.472 47 H HN 0.622 nan 8.280 nan 0.000 0.571 48 C N 1.827 121.104 119.300 -0.039 0.000 2.558 48 C HA 0.122 4.579 4.460 -0.005 0.000 0.288 48 C C 1.112 176.099 174.990 -0.006 0.000 1.338 48 C CA 0.775 59.665 59.018 -0.213 0.000 1.760 48 C CB -0.043 27.194 27.740 -0.838 0.000 2.159 48 C HN 0.946 nan 8.230 nan 0.000 0.518 49 S N -1.534 114.266 115.700 0.166 0.000 2.633 49 S HA 0.265 4.732 4.470 -0.005 0.000 0.271 49 S C -2.934 171.802 174.600 0.225 0.000 1.112 49 S CA -0.499 57.843 58.200 0.237 0.000 0.828 49 S CB 0.503 63.923 63.200 0.366 0.000 1.086 49 S HN -0.173 nan 8.310 nan 0.000 0.461 50 P HA -0.043 nan 4.420 nan 0.000 0.218 50 P C 1.264 178.692 177.300 0.213 0.000 1.149 50 P CA 1.219 64.412 63.100 0.155 0.000 0.817 50 P CB -0.159 31.583 31.700 0.070 0.000 0.785 51 H N -1.641 117.567 119.070 0.229 0.000 2.387 51 H HA -0.124 4.430 4.556 -0.004 0.000 0.299 51 H C 2.057 177.206 175.328 -0.299 0.000 1.090 51 H CA 1.275 57.228 56.048 -0.158 0.000 1.332 51 H CB -0.721 28.916 29.762 -0.209 0.000 1.386 51 H HN 0.382 nan 8.280 nan 0.000 0.516 52 H N -0.149 118.919 119.070 -0.004 0.000 2.353 52 H HA -0.064 4.489 4.556 -0.005 0.000 0.300 52 H C 2.060 177.365 175.328 -0.037 0.000 1.090 52 H CA 1.676 57.696 56.048 -0.048 0.000 1.327 52 H CB -0.051 29.704 29.762 -0.011 0.000 1.383 52 H HN 0.292 nan 8.280 nan 0.000 0.508 53 T N 0.843 115.476 114.554 0.132 0.000 2.746 53 T HA -0.072 4.275 4.350 -0.005 0.000 0.267 53 T C 2.306 177.007 174.700 0.003 0.000 1.039 53 T CA 1.092 63.244 62.100 0.086 0.000 1.142 53 T CB -0.298 68.627 68.868 0.095 0.000 0.866 53 T HN 0.421 nan 8.240 nan 0.000 0.444 54 A N 1.145 123.910 122.820 -0.091 0.000 1.968 54 A HA 0.083 4.401 4.320 -0.005 0.000 0.217 54 A C 2.187 179.607 177.584 -0.273 0.000 1.169 54 A CA 0.826 52.737 52.037 -0.210 0.000 0.638 54 A CB -0.643 18.108 19.000 -0.415 0.000 0.812 54 A HN 0.369 nan 8.150 nan 0.000 0.446 55 L N 0.331 121.354 121.223 -0.334 0.000 2.017 55 L HA -0.127 4.210 4.340 -0.005 0.000 0.208 55 L C 2.387 179.241 176.870 -0.027 0.000 1.073 55 L CA 1.866 56.593 54.840 -0.188 0.000 0.745 55 L CB -0.880 41.064 42.059 -0.193 0.000 0.894 55 L HN 0.384 nan 8.230 nan 0.000 0.432 56 R N -0.763 119.740 120.500 0.004 0.000 2.096 56 R HA -0.194 4.143 4.340 -0.005 0.000 0.240 56 R C 2.110 178.453 176.300 0.072 0.000 1.139 56 R CA 1.761 57.893 56.100 0.054 0.000 0.952 56 R CB -0.546 29.794 30.300 0.066 0.000 0.854 56 R HN 0.507 nan 8.270 nan 0.000 0.436 57 Q N 0.217 120.053 119.800 0.060 0.000 2.167 57 Q HA -0.046 4.291 4.340 -0.005 0.000 0.202 57 Q C 2.121 178.212 176.000 0.151 0.000 0.970 57 Q CA 1.579 57.436 55.803 0.090 0.000 0.855 57 Q CB -0.298 28.483 28.738 0.073 0.000 0.911 57 Q HN 0.382 nan 8.270 nan 0.000 0.438 58 A N 0.883 123.794 122.820 0.151 0.000 1.969 58 A HA -0.078 4.239 4.320 -0.005 0.000 0.218 58 A C 2.194 180.000 177.584 0.370 0.000 1.169 58 A CA 0.775 52.992 52.037 0.300 0.000 0.635 58 A CB -0.508 18.615 19.000 0.204 0.000 0.810 58 A HN 0.272 nan 8.150 nan 0.000 0.445 59 I N -0.168 120.540 120.570 0.230 0.000 2.163 59 I HA -0.233 3.934 4.170 -0.005 0.000 0.240 59 I C 2.331 178.572 176.117 0.206 0.000 1.081 59 I CA 0.970 62.399 61.300 0.215 0.000 1.353 59 I CB -0.411 37.677 38.000 0.146 0.000 1.054 59 I HN 0.281 nan 8.210 nan 0.000 0.407 60 L N 0.147 121.460 121.223 0.149 0.000 1.997 60 L HA -0.370 3.967 4.340 -0.005 0.000 0.216 60 L C 2.841 179.769 176.870 0.097 0.000 1.074 60 L CA 1.702 56.606 54.840 0.107 0.000 0.763 60 L CB -1.007 41.102 42.059 0.084 0.000 0.890 60 L HN 0.508 nan 8.230 nan 0.000 0.434 61 C N -0.463 118.927 119.300 0.149 0.000 2.432 61 C HA -0.198 4.259 4.460 -0.005 0.000 0.280 61 C C 2.702 177.637 174.990 -0.091 0.000 1.353 61 C CA 0.081 59.155 59.018 0.093 0.000 1.766 61 C CB -1.100 26.812 27.740 0.286 0.000 1.924 61 C HN 0.753 nan 8.230 nan 0.000 0.509 62 W N 1.285 122.426 121.300 -0.265 0.000 2.407 62 W HA 0.077 4.734 4.660 -0.004 0.000 0.305 62 W C 2.146 178.547 176.519 -0.198 0.000 1.196 62 W CA 1.234 58.327 57.345 -0.420 0.000 1.311 62 W CB -0.872 28.438 29.460 -0.250 0.000 1.135 62 W HN 0.418 nan 8.180 nan 0.000 0.514 63 G N 0.859 109.646 108.800 -0.022 0.000 2.517 63 G HA2 -0.337 3.621 3.960 -0.005 0.000 0.222 63 G HA3 -0.337 3.621 3.960 -0.005 0.000 0.222 63 G C 1.069 175.869 174.900 -0.167 0.000 1.109 63 G CA 1.532 46.579 45.100 -0.088 0.000 0.746 63 G HN 0.277 nan 8.290 nan 0.000 0.576 64 D N 0.047 120.345 120.400 -0.169 0.000 2.216 64 D HA 0.046 4.684 4.640 -0.005 0.000 0.208 64 D C 2.661 178.828 176.300 -0.223 0.000 0.960 64 D CA 0.110 54.019 54.000 -0.152 0.000 0.861 64 D CB -0.129 40.617 40.800 -0.091 0.000 0.985 64 D HN 0.304 nan 8.370 nan 0.000 0.493 65 L N 0.336 121.350 121.223 -0.348 0.000 2.131 65 L HA -0.148 4.190 4.340 -0.005 0.000 0.210 65 L C 2.400 179.013 176.870 -0.428 0.000 1.092 65 L CA 0.740 55.343 54.840 -0.394 0.000 0.759 65 L CB -0.236 41.500 42.059 -0.538 0.000 0.903 65 L HN 0.005 nan 8.230 nan 0.000 0.435 66 M N -0.844 118.417 119.600 -0.566 0.000 2.081 66 M HA -0.123 4.354 4.480 -0.005 0.000 0.261 66 M C 2.471 178.658 176.300 -0.187 0.000 1.075 66 M CA 1.847 56.895 55.300 -0.421 0.000 1.133 66 M CB -1.490 30.833 32.600 -0.461 0.000 1.330 66 M HN 0.140 nan 8.290 nan 0.000 0.414 67 T N 1.911 116.377 114.554 -0.147 0.000 2.624 67 T HA -0.194 4.153 4.350 -0.005 0.000 0.268 67 T C 1.838 176.542 174.700 0.006 0.000 1.041 67 T CA 1.780 63.851 62.100 -0.048 0.000 1.159 67 T CB -0.594 68.241 68.868 -0.055 0.000 0.863 67 T HN 0.255 nan 8.240 nan 0.000 0.434 68 L N 1.495 122.689 121.223 -0.047 0.000 1.989 68 L HA -0.051 4.286 4.340 -0.005 0.000 0.211 68 L C 2.628 179.544 176.870 0.076 0.000 1.071 68 L CA 2.247 57.087 54.840 0.000 0.000 0.749 68 L CB -1.274 40.756 42.059 -0.049 0.000 0.890 68 L HN 0.244 nan 8.230 nan 0.000 0.431 69 A N -1.660 121.159 122.820 -0.002 0.000 1.883 69 A HA -0.237 4.080 4.320 -0.005 0.000 0.217 69 A C 2.300 179.910 177.584 0.044 0.000 1.186 69 A CA 2.568 54.612 52.037 0.012 0.000 0.624 69 A CB -1.344 17.623 19.000 -0.056 0.000 0.822 69 A HN 0.545 nan 8.150 nan 0.000 0.444 70 T N -1.966 112.609 114.554 0.035 0.000 2.708 70 T HA -0.187 4.160 4.350 -0.005 0.000 0.266 70 T C 1.483 176.225 174.700 0.070 0.000 1.037 70 T CA 1.486 63.608 62.100 0.036 0.000 1.146 70 T CB -0.351 68.535 68.868 0.029 0.000 0.865 70 T HN 0.703 nan 8.240 nan 0.000 0.435 71 W N 1.578 122.852 121.300 -0.044 0.000 2.335 71 W HA -0.200 4.456 4.660 -0.005 0.000 0.311 71 W C 2.078 178.579 176.519 -0.030 0.000 1.213 71 W CA 0.874 58.198 57.345 -0.034 0.000 1.274 71 W CB -0.526 28.913 29.460 -0.036 0.000 1.148 71 W HN -0.042 nan 8.180 nan 0.000 0.498 72 V N 0.975 121.063 119.914 0.291 0.000 2.407 72 V HA -0.249 3.868 4.120 -0.005 0.000 0.248 72 V C 2.421 178.466 176.094 -0.081 0.000 1.055 72 V CA 2.025 64.403 62.300 0.131 0.000 1.049 72 V CB -1.681 30.235 31.823 0.154 0.000 0.662 72 V HN 0.447 nan 8.190 nan 0.000 0.455 73 G N 0.140 108.905 108.800 -0.058 0.000 2.418 73 G HA2 -0.256 3.701 3.960 -0.005 0.000 0.217 73 G HA3 -0.256 3.701 3.960 -0.005 0.000 0.217 73 G C 1.583 176.397 174.900 -0.144 0.000 1.158 73 G CA 1.433 46.487 45.100 -0.077 0.000 0.771 73 G HN 0.593 nan 8.290 nan 0.000 0.545 74 T N -2.394 112.028 114.554 -0.219 0.000 3.317 74 T HA 0.180 4.527 4.350 -0.005 0.000 0.250 74 T C 1.209 175.690 174.700 -0.366 0.000 1.106 74 T CA 0.317 62.264 62.100 -0.255 0.000 0.986 74 T CB -0.112 68.609 68.868 -0.247 0.000 1.010 74 T HN 0.167 nan 8.240 nan 0.000 0.560 75 N N 0.388 118.854 118.700 -0.390 0.000 2.184 75 N HA 0.301 5.038 4.740 -0.005 0.000 0.234 75 N C -0.787 174.596 175.510 -0.212 0.000 1.282 75 N CA -0.126 52.691 53.050 -0.389 0.000 0.877 75 N CB 0.954 39.038 38.487 -0.672 0.000 1.184 75 N HN 0.425 nan 8.380 nan 0.000 0.510 76 L N 0.942 122.068 121.223 -0.161 0.000 2.313 76 L HA 0.346 4.683 4.340 -0.005 0.000 0.283 76 L C 1.260 178.080 176.870 -0.083 0.000 1.013 76 L CA -0.306 54.476 54.840 -0.097 0.000 0.816 76 L CB 2.387 44.403 42.059 -0.071 0.000 1.236 76 L HN -0.096 nan 8.230 nan 0.000 0.419 77 E N 0.574 120.735 120.200 -0.064 0.000 2.086 77 E HA -0.113 4.234 4.350 -0.005 0.000 0.190 77 E C 0.127 176.704 176.600 -0.039 0.000 0.975 77 E CA 0.477 56.846 56.400 -0.052 0.000 0.813 77 E CB 0.313 29.986 29.700 -0.044 0.000 0.768 77 E HN 0.525 nan 8.360 nan 0.000 0.457 78 D N 1.220 121.600 120.400 -0.033 0.000 2.346 78 D HA -0.033 4.604 4.640 -0.005 0.000 0.267 78 D C -1.627 174.660 176.300 -0.021 0.000 1.320 78 D CA -1.776 52.210 54.000 -0.023 0.000 0.951 78 D CB 0.946 41.734 40.800 -0.019 0.000 1.079 78 D HN -0.047 nan 8.370 nan 0.000 0.509 79 P HA -0.202 nan 4.420 nan 0.000 0.218 79 P C 1.035 178.331 177.300 -0.006 0.000 1.146 79 P CA 0.994 64.086 63.100 -0.014 0.000 0.813 79 P CB 0.140 31.833 31.700 -0.011 0.000 0.778 80 A N -0.016 122.801 122.820 -0.005 0.000 1.940 80 A HA -0.160 4.157 4.320 -0.005 0.000 0.219 80 A C 2.480 180.065 177.584 0.002 0.000 1.176 80 A CA 2.080 54.118 52.037 0.001 0.000 0.631 80 A CB -1.415 17.586 19.000 0.001 0.000 0.814 80 A HN 0.187 nan 8.150 nan 0.000 0.446 81 S N -0.680 115.017 115.700 -0.007 0.000 2.343 81 S HA -0.124 4.343 4.470 -0.005 0.000 0.219 81 S C 2.595 177.192 174.600 -0.005 0.000 1.033 81 S CA 1.990 60.184 58.200 -0.009 0.000 1.014 81 S CB -0.685 62.504 63.200 -0.020 0.000 0.915 81 S HN 0.848 nan 8.310 nan 0.000 0.435 82 R N 1.906 122.399 120.500 -0.012 0.000 2.134 82 R HA -0.220 4.117 4.340 -0.005 0.000 0.248 82 R C 1.749 178.056 176.300 0.012 0.000 1.143 82 R CA 2.317 58.412 56.100 -0.008 0.000 0.957 82 R CB -1.966 28.324 30.300 -0.017 0.000 0.867 82 R HN 0.476 nan 8.270 nan 0.000 0.441 83 D N 0.006 120.415 120.400 0.015 0.000 2.178 83 D HA -0.078 4.559 4.640 -0.005 0.000 0.202 83 D C 1.914 178.241 176.300 0.046 0.000 0.974 83 D CA 1.231 55.249 54.000 0.029 0.000 0.841 83 D CB -0.256 40.559 40.800 0.026 0.000 0.953 83 D HN 0.337 nan 8.370 nan 0.000 0.478 84 L N 0.382 121.629 121.223 0.039 0.000 2.056 84 L HA -0.102 4.235 4.340 -0.005 0.000 0.207 84 L C 2.143 179.067 176.870 0.089 0.000 1.078 84 L CA 1.238 56.111 54.840 0.054 0.000 0.749 84 L CB -0.387 41.689 42.059 0.027 0.000 0.901 84 L HN -0.140 nan 8.230 nan 0.000 0.433 85 V N -1.048 118.904 119.914 0.064 0.000 2.295 85 V HA -0.258 3.859 4.120 -0.005 0.000 0.246 85 V C 2.465 178.645 176.094 0.143 0.000 1.049 85 V CA 1.724 64.079 62.300 0.090 0.000 1.024 85 V CB -0.435 31.414 31.823 0.043 0.000 0.648 85 V HN 0.343 nan 8.190 nan 0.000 0.447 86 V N -0.164 119.802 119.914 0.087 0.000 2.490 86 V HA -0.204 3.913 4.120 -0.005 0.000 0.250 86 V C 2.445 178.596 176.094 0.095 0.000 1.061 86 V CA 2.166 64.511 62.300 0.074 0.000 1.064 86 V CB -0.712 31.140 31.823 0.049 0.000 0.670 86 V HN 0.550 nan 8.190 nan 0.000 0.461 87 S N -1.079 114.685 115.700 0.106 0.000 2.406 87 S HA -0.146 4.321 4.470 -0.005 0.000 0.228 87 S C 1.813 176.479 174.600 0.109 0.000 1.020 87 S CA 1.278 59.536 58.200 0.098 0.000 0.965 87 S CB -0.423 62.830 63.200 0.088 0.000 0.798 87 S HN 0.712 nan 8.310 nan 0.000 0.488 88 Y N 2.749 123.074 120.300 0.041 0.000 2.128 88 Y HA -0.179 4.369 4.550 -0.004 0.000 0.284 88 Y C 2.161 178.096 175.900 0.058 0.000 1.154 88 Y CA 1.191 59.317 58.100 0.043 0.000 1.149 88 Y CB -0.716 37.761 38.460 0.029 0.000 0.976 88 Y HN 0.014 nan 8.280 nan 0.000 0.505 89 V N 1.223 121.107 119.914 -0.050 0.000 2.287 89 V HA -0.377 3.741 4.120 -0.005 0.000 0.248 89 V C 1.889 177.991 176.094 0.012 0.000 1.053 89 V CA 2.518 64.763 62.300 -0.092 0.000 1.027 89 V CB -0.851 30.957 31.823 -0.024 0.000 0.646 89 V HN 0.519 nan 8.190 nan 0.000 0.447 90 N N -0.940 117.807 118.700 0.078 0.000 2.188 90 N HA -0.142 4.596 4.740 -0.005 0.000 0.184 90 N C 1.826 177.369 175.510 0.055 0.000 1.018 90 N CA 1.590 54.718 53.050 0.131 0.000 0.858 90 N CB -0.175 38.386 38.487 0.123 0.000 0.989 90 N HN 0.391 nan 8.380 nan 0.000 0.426 91 T N 0.305 114.853 114.554 -0.010 0.000 2.732 91 T HA -0.005 4.342 4.350 -0.005 0.000 0.261 91 T C 1.315 175.972 174.700 -0.073 0.000 1.040 91 T CA 1.166 63.251 62.100 -0.026 0.000 1.145 91 T CB -0.140 68.722 68.868 -0.009 0.000 0.866 91 T HN 0.194 nan 8.240 nan 0.000 0.427 92 N N -0.410 118.159 118.700 -0.219 0.000 2.254 92 N HA 0.181 4.918 4.740 -0.005 0.000 0.190 92 N C 0.594 176.030 175.510 -0.123 0.000 1.107 92 N CA 0.111 53.031 53.050 -0.218 0.000 0.869 92 N CB 0.965 39.203 38.487 -0.416 0.000 0.983 92 N HN 0.103 nan 8.380 nan 0.000 0.487 93 V N -1.545 118.335 119.914 -0.057 0.000 3.544 93 V HA 0.293 4.410 4.120 -0.005 0.000 0.298 93 V C 1.449 177.713 176.094 0.284 0.000 1.580 93 V CA 0.261 62.631 62.300 0.117 0.000 1.122 93 V CB 0.833 32.724 31.823 0.112 0.000 0.951 93 V HN 0.239 nan 8.190 nan 0.000 0.448 94 G N -0.222 108.691 108.800 0.188 0.000 2.437 94 G HA2 -0.045 3.912 3.960 -0.005 0.000 0.212 94 G HA3 -0.045 3.912 3.960 -0.005 0.000 0.212 94 G C 1.353 176.291 174.900 0.063 0.000 1.174 94 G CA 0.448 45.669 45.100 0.202 0.000 0.811 94 G HN 0.349 nan 8.290 nan 0.000 0.537 95 L N 0.719 121.962 121.223 0.033 0.000 2.129 95 L HA -0.134 4.203 4.340 -0.005 0.000 0.212 95 L C 2.824 179.633 176.870 -0.102 0.000 1.087 95 L CA 2.102 56.917 54.840 -0.042 0.000 0.757 95 L CB -0.176 41.866 42.059 -0.027 0.000 0.896 95 L HN 0.364 nan 8.230 nan 0.000 0.434 96 K N -0.434 119.972 120.400 0.010 0.000 2.031 96 K HA -0.191 4.126 4.320 -0.005 0.000 0.205 96 K C 1.940 178.463 176.600 -0.127 0.000 1.049 96 K CA 1.490 57.754 56.287 -0.038 0.000 0.939 96 K CB -0.376 32.156 32.500 0.053 0.000 0.717 96 K HN 0.166 nan 8.250 nan 0.000 0.438 97 F N 1.312 121.231 119.950 -0.052 0.000 2.502 97 F HA 0.086 4.609 4.527 -0.005 0.000 0.298 97 F C 2.366 178.069 175.800 -0.162 0.000 1.111 97 F CA 0.600 58.545 58.000 -0.092 0.000 1.445 97 F CB 0.149 39.078 39.000 -0.118 0.000 1.081 97 F HN -0.008 nan 8.300 nan 0.000 0.558 98 R N -0.088 120.364 120.500 -0.080 0.000 2.075 98 R HA -0.107 4.231 4.340 -0.005 0.000 0.226 98 R C 2.082 178.319 176.300 -0.106 0.000 1.114 98 R CA 1.131 57.184 56.100 -0.079 0.000 0.972 98 R CB -0.361 29.899 30.300 -0.067 0.000 0.869 98 R HN 0.381 nan 8.270 nan 0.000 0.437 99 Q N 0.445 120.004 119.800 -0.401 0.000 2.050 99 Q HA -0.171 4.166 4.340 -0.005 0.000 0.202 99 Q C 2.146 178.241 176.000 0.157 0.000 0.980 99 Q CA 1.218 56.758 55.803 -0.438 0.000 0.840 99 Q CB -0.150 28.252 28.738 -0.559 0.000 0.898 99 Q HN 0.153 nan 8.270 nan 0.000 0.424 100 L N 0.626 121.892 121.223 0.071 0.000 2.005 100 L HA -0.168 4.169 4.340 -0.005 0.000 0.207 100 L C 2.042 179.054 176.870 0.236 0.000 1.072 100 L CA 1.536 56.444 54.840 0.115 0.000 0.744 100 L CB -0.386 41.563 42.059 -0.182 0.000 0.895 100 L HN 0.180 nan 8.230 nan 0.000 0.433 101 L N -2.037 119.299 121.223 0.187 0.000 1.994 101 L HA -0.259 4.078 4.340 -0.005 0.000 0.208 101 L C 2.423 179.431 176.870 0.231 0.000 1.071 101 L CA 1.919 56.877 54.840 0.196 0.000 0.745 101 L CB -0.994 41.144 42.059 0.131 0.000 0.892 101 L HN 0.529 nan 8.230 nan 0.000 0.431 102 W N 0.755 122.145 121.300 0.150 0.000 2.318 102 W HA -0.331 4.325 4.660 -0.006 0.000 0.313 102 W C 2.480 179.122 176.519 0.206 0.000 1.221 102 W CA 1.662 59.130 57.345 0.205 0.000 1.266 102 W CB -0.511 29.178 29.460 0.382 0.000 1.150 102 W HN 0.102 nan 8.180 nan 0.000 0.496 103 F N 0.687 120.708 119.950 0.119 0.000 2.069 103 F HA -0.290 4.234 4.527 -0.004 0.000 0.298 103 F C 2.733 178.277 175.800 -0.427 0.000 1.113 103 F CA 2.701 60.547 58.000 -0.257 0.000 1.214 103 F CB -1.050 37.980 39.000 0.051 0.000 0.978 103 F HN -0.076 nan 8.300 nan 0.000 0.474 104 H N -0.024 118.951 119.070 -0.159 0.000 2.423 104 H HA -0.048 4.505 4.556 -0.005 0.000 0.297 104 H C 2.481 177.494 175.328 -0.524 0.000 1.075 104 H CA 1.926 57.731 56.048 -0.405 0.000 1.342 104 H CB -0.399 29.246 29.762 -0.195 0.000 1.395 104 H HN 0.362 nan 8.280 nan 0.000 0.530 105 I N 0.153 120.567 120.570 -0.260 0.000 2.286 105 I HA -0.182 3.985 4.170 -0.005 0.000 0.245 105 I C 2.337 178.256 176.117 -0.331 0.000 1.104 105 I CA 0.679 61.839 61.300 -0.234 0.000 1.397 105 I CB -0.072 37.888 38.000 -0.066 0.000 1.072 105 I HN 0.032 nan 8.210 nan 0.000 0.417 106 S N -0.064 115.334 115.700 -0.502 0.000 2.399 106 S HA -0.181 4.287 4.470 -0.005 0.000 0.231 106 S C 2.146 176.532 174.600 -0.356 0.000 1.022 106 S CA 1.223 59.171 58.200 -0.421 0.000 0.983 106 S CB -0.433 62.245 63.200 -0.870 0.000 0.803 106 S HN 0.485 nan 8.310 nan 0.000 0.480 107 C N 1.390 120.292 119.300 -0.663 0.000 2.453 107 C HA 0.075 4.532 4.460 -0.005 0.000 0.277 107 C C 2.494 177.142 174.990 -0.570 0.000 1.262 107 C CA 0.315 58.901 59.018 -0.719 0.000 1.718 107 C CB -1.481 25.481 27.740 -1.296 0.000 2.031 107 C HN 0.539 nan 8.230 nan 0.000 0.480 108 L N 0.236 121.085 121.223 -0.623 0.000 2.079 108 L HA -0.184 4.153 4.340 -0.005 0.000 0.210 108 L C 2.627 179.353 176.870 -0.242 0.000 1.081 108 L CA 1.687 56.227 54.840 -0.499 0.000 0.752 108 L CB -0.960 40.544 42.059 -0.925 0.000 0.896 108 L HN 0.427 nan 8.230 nan 0.000 0.433 109 T N -0.845 113.571 114.554 -0.229 0.000 2.781 109 T HA -0.042 4.305 4.350 -0.005 0.000 0.252 109 T C 1.440 175.917 174.700 -0.372 0.000 1.039 109 T CA 1.101 63.031 62.100 -0.283 0.000 1.147 109 T CB -0.194 68.387 68.868 -0.478 0.000 0.865 109 T HN 0.082 nan 8.240 nan 0.000 0.423 110 F N 1.384 121.239 119.950 -0.158 0.000 2.615 110 F HA 0.381 4.905 4.527 -0.005 0.000 0.297 110 F C 1.639 177.367 175.800 -0.119 0.000 1.124 110 F CA 0.222 58.143 58.000 -0.131 0.000 1.451 110 F CB -0.527 38.379 39.000 -0.157 0.000 1.103 110 F HN 0.342 nan 8.300 nan 0.000 0.569 111 G N 0.506 109.299 108.800 -0.011 0.000 2.862 111 G HA2 -0.252 3.706 3.960 -0.005 0.000 0.686 111 G HA3 -0.252 3.706 3.960 -0.005 0.000 0.686 111 G C 0.586 175.452 174.900 -0.057 0.000 1.134 111 G CA -0.130 44.949 45.100 -0.035 0.000 0.791 111 G HN 0.279 nan 8.290 nan 0.000 0.592 112 R N 0.891 121.353 120.500 -0.063 0.000 2.112 112 R HA -0.178 4.159 4.340 -0.005 0.000 0.242 112 R C 2.356 178.688 176.300 0.054 0.000 1.137 112 R CA 2.603 58.699 56.100 -0.006 0.000 0.944 112 R CB -0.311 30.109 30.300 0.200 0.000 0.857 112 R HN 0.823 nan 8.270 nan 0.000 0.435 113 E N -0.945 119.299 120.200 0.073 0.000 2.058 113 E HA -0.178 4.169 4.350 -0.005 0.000 0.194 113 E C 1.937 178.579 176.600 0.070 0.000 0.997 113 E CA 2.088 58.536 56.400 0.080 0.000 0.801 113 E CB -0.109 29.632 29.700 0.069 0.000 0.746 113 E HN 0.429 nan 8.360 nan 0.000 0.450 114 T N 0.610 115.195 114.554 0.052 0.000 2.788 114 T HA -0.122 4.226 4.350 -0.005 0.000 0.268 114 T C 2.054 176.772 174.700 0.029 0.000 1.044 114 T CA 1.057 63.180 62.100 0.039 0.000 1.139 114 T CB -0.131 68.765 68.868 0.047 0.000 0.867 114 T HN -0.023 nan 8.240 nan 0.000 0.454 115 V N 1.485 121.402 119.914 0.005 0.000 2.323 115 V HA -0.067 4.050 4.120 -0.005 0.000 0.244 115 V C 2.506 178.717 176.094 0.196 0.000 1.041 115 V CA 1.259 63.574 62.300 0.025 0.000 1.025 115 V CB -0.744 30.978 31.823 -0.168 0.000 0.656 115 V HN 0.428 nan 8.190 nan 0.000 0.451 116 L N -0.007 121.325 121.223 0.182 0.000 2.013 116 L HA -0.269 4.069 4.340 -0.005 0.000 0.212 116 L C 2.599 179.558 176.870 0.148 0.000 1.073 116 L CA 2.089 57.054 54.840 0.207 0.000 0.753 116 L CB -0.814 41.359 42.059 0.190 0.000 0.890 116 L HN 0.407 nan 8.230 nan 0.000 0.432 117 E N -1.017 119.254 120.200 0.118 0.000 2.204 117 E HA -0.256 4.091 4.350 -0.005 0.000 0.195 117 E C 1.974 178.621 176.600 0.080 0.000 0.990 117 E CA 1.267 57.715 56.400 0.081 0.000 0.821 117 E CB -0.189 29.551 29.700 0.068 0.000 0.750 117 E HN 0.497 nan 8.360 nan 0.000 0.477 118 Y N 1.344 121.661 120.300 0.029 0.000 2.220 118 Y HA -0.119 4.429 4.550 -0.003 0.000 0.291 118 Y C 1.833 177.778 175.900 0.074 0.000 1.129 118 Y CA 1.136 59.252 58.100 0.026 0.000 1.161 118 Y CB -0.125 38.331 38.460 -0.008 0.000 0.997 118 Y HN -0.084 nan 8.280 nan 0.000 0.522 119 L N -0.905 120.328 121.223 0.015 0.000 2.079 119 L HA -0.226 4.111 4.340 -0.005 0.000 0.210 119 L C 2.307 179.128 176.870 -0.082 0.000 1.081 119 L CA 1.146 55.971 54.840 -0.025 0.000 0.752 119 L CB -0.744 41.424 42.059 0.181 0.000 0.896 119 L HN 0.164 nan 8.230 nan 0.000 0.433 120 V N -1.072 118.811 119.914 -0.052 0.000 2.255 120 V HA -0.234 3.883 4.120 -0.005 0.000 0.243 120 V C 2.538 178.542 176.094 -0.150 0.000 1.038 120 V CA 1.891 64.144 62.300 -0.079 0.000 1.008 120 V CB -0.399 31.410 31.823 -0.023 0.000 0.645 120 V HN 0.359 nan 8.190 nan 0.000 0.449 121 S N 0.028 115.646 115.700 -0.138 0.000 2.381 121 S HA -0.305 4.163 4.470 -0.005 0.000 0.230 121 S C 1.806 176.287 174.600 -0.198 0.000 1.052 121 S CA 2.450 60.561 58.200 -0.149 0.000 1.068 121 S CB -0.615 62.508 63.200 -0.129 0.000 0.918 121 S HN 0.574 nan 8.310 nan 0.000 0.448 122 F N 2.150 121.810 119.950 -0.482 0.000 2.186 122 F HA 0.015 4.539 4.527 -0.005 0.000 0.299 122 F C 2.304 177.919 175.800 -0.310 0.000 1.090 122 F CA 1.177 58.918 58.000 -0.431 0.000 1.307 122 F CB -0.842 37.750 39.000 -0.681 0.000 1.019 122 F HN 0.230 nan 8.300 nan 0.000 0.489 123 G N -0.051 108.541 108.800 -0.347 0.000 2.421 123 G HA2 -0.226 3.731 3.960 -0.005 0.000 0.216 123 G HA3 -0.226 3.731 3.960 -0.005 0.000 0.216 123 G C 1.739 176.221 174.900 -0.697 0.000 1.171 123 G CA 1.238 45.795 45.100 -0.905 0.000 0.775 123 G HN 0.305 nan 8.290 nan 0.000 0.543 124 V N -0.312 119.359 119.914 -0.405 0.000 2.252 124 V HA -0.215 3.903 4.120 -0.005 0.000 0.249 124 V C 2.277 178.232 176.094 -0.232 0.000 1.056 124 V CA 2.082 64.225 62.300 -0.263 0.000 1.022 124 V CB -0.790 30.945 31.823 -0.148 0.000 0.641 124 V HN 0.599 nan 8.190 nan 0.000 0.445 125 W N 0.307 121.365 121.300 -0.403 0.000 2.315 125 W HA -0.258 4.400 4.660 -0.003 0.000 0.323 125 W C 2.083 178.318 176.519 -0.473 0.000 1.233 125 W CA 2.009 59.106 57.345 -0.414 0.000 1.267 125 W CB -0.464 28.714 29.460 -0.470 0.000 1.160 125 W HN 0.221 nan 8.180 nan 0.000 0.474 126 I N 1.284 121.573 120.570 -0.467 0.000 3.164 126 I HA -0.158 4.009 4.170 -0.005 0.000 0.278 126 I C 1.660 177.554 176.117 -0.373 0.000 1.320 126 I CA 1.476 62.476 61.300 -0.500 0.000 1.422 126 I CB -0.664 37.116 38.000 -0.366 0.000 1.066 126 I HN 0.075 nan 8.210 nan 0.000 0.503 127 R N -1.668 118.613 120.500 -0.365 0.000 2.539 127 R HA 0.196 4.533 4.340 -0.005 0.000 0.342 127 R C 0.565 176.721 176.300 -0.240 0.000 0.941 127 R CA 0.011 55.969 56.100 -0.237 0.000 1.146 127 R CB 0.432 30.649 30.300 -0.139 0.000 1.541 127 R HN 0.154 nan 8.270 nan 0.000 0.525 128 T N 3.130 117.495 114.554 -0.315 0.000 2.903 128 T HA 0.106 4.453 4.350 -0.005 0.000 0.314 128 T C -2.505 172.020 174.700 -0.292 0.000 1.078 128 T CA -0.720 61.214 62.100 -0.276 0.000 1.114 128 T CB 0.820 69.502 68.868 -0.309 0.000 0.987 128 T HN -0.122 nan 8.240 nan 0.000 0.548 129 P HA 0.126 nan 4.420 nan 0.000 0.263 129 P C -1.905 175.257 177.300 -0.230 0.000 1.195 129 P CA -1.178 61.811 63.100 -0.185 0.000 0.762 129 P CB 0.123 31.746 31.700 -0.127 0.000 0.799 130 P HA -0.239 nan 4.420 nan 0.000 0.219 130 P C 1.093 178.291 177.300 -0.170 0.000 1.144 130 P CA 1.651 64.600 63.100 -0.251 0.000 0.806 130 P CB -0.223 31.364 31.700 -0.187 0.000 0.771 131 A N -0.690 122.053 122.820 -0.128 0.000 2.014 131 A HA 0.084 4.401 4.320 -0.005 0.000 0.218 131 A C 2.181 179.714 177.584 -0.084 0.000 1.163 131 A CA 1.707 53.691 52.037 -0.087 0.000 0.652 131 A CB -1.058 17.901 19.000 -0.069 0.000 0.808 131 A HN 0.233 nan 8.150 nan 0.000 0.449 132 A N -0.344 122.409 122.820 -0.111 0.000 1.973 132 A HA 0.187 4.504 4.320 -0.005 0.000 0.210 132 A C 1.132 178.657 177.584 -0.099 0.000 1.200 132 A CA -0.372 51.610 52.037 -0.092 0.000 0.707 132 A CB -0.155 18.787 19.000 -0.095 0.000 0.862 132 A HN 0.436 nan 8.150 nan 0.000 0.461 133 R N 0.787 121.175 120.500 -0.186 0.000 2.478 133 R HA 0.006 4.343 4.340 -0.005 0.000 0.281 133 R C -2.484 173.827 176.300 0.018 0.000 0.939 133 R CA -0.617 55.351 56.100 -0.219 0.000 1.120 133 R CB -0.912 29.051 30.300 -0.562 0.000 0.885 133 R HN 0.172 nan 8.270 nan 0.000 0.415 134 P HA -0.032 nan 4.420 nan 0.000 0.260 134 P C -1.592 175.898 177.300 0.317 0.000 1.185 134 P CA -0.804 62.415 63.100 0.198 0.000 0.763 134 P CB 0.324 32.146 31.700 0.202 0.000 0.776 135 P HA -0.164 nan 4.420 nan 0.000 0.221 135 P C -0.090 177.363 177.300 0.255 0.000 1.145 135 P CA 1.405 64.625 63.100 0.199 0.000 0.795 135 P CB -0.121 31.642 31.700 0.105 0.000 0.775 136 N N 0.417 119.217 118.700 0.167 0.000 2.426 136 N HA 0.353 5.090 4.740 -0.005 0.000 0.257 136 N C -0.203 175.177 175.510 -0.216 0.000 1.002 136 N CA -0.864 52.203 53.050 0.028 0.000 0.942 136 N CB 0.549 39.034 38.487 -0.003 0.000 1.112 136 N HN -0.024 nan 8.380 nan 0.000 0.499 137 A N 3.557 126.044 122.820 -0.556 0.000 2.547 137 A HA 0.275 4.592 4.320 -0.005 0.000 0.233 137 A C -1.721 175.506 177.584 -0.595 0.000 1.067 137 A CA -0.663 50.605 52.037 -1.282 0.000 0.763 137 A CB -0.671 17.684 19.000 -1.075 0.000 1.007 137 A HN 0.721 nan 8.150 nan 0.000 0.506 138 P HA 0.283 nan 4.420 nan 0.000 0.270 138 P C -0.703 176.647 177.300 0.083 0.000 1.223 138 P CA 0.179 63.194 63.100 -0.141 0.000 0.785 138 P CB 0.436 32.068 31.700 -0.114 0.000 0.923 139 I N 1.420 122.037 120.570 0.077 0.000 2.392 139 I HA 0.267 4.434 4.170 -0.005 0.000 0.295 139 I C 0.544 176.655 176.117 -0.009 0.000 0.985 139 I CA -0.847 60.470 61.300 0.029 0.000 1.221 139 I CB 1.344 39.337 38.000 -0.012 0.000 1.366 139 I HN 0.144 nan 8.210 nan 0.000 0.467 140 L N 5.731 126.797 121.223 -0.262 0.000 2.264 140 L HA 0.416 4.753 4.340 -0.005 0.000 0.287 140 L C -0.253 176.351 176.870 -0.443 0.000 1.039 140 L CA 0.258 54.769 54.840 -0.548 0.000 0.829 140 L CB 0.898 42.377 42.059 -0.968 0.000 1.211 140 L HN 0.629 nan 8.230 nan 0.000 0.427 141 S N 3.265 118.803 115.700 -0.270 0.000 2.680 141 S HA 0.287 4.754 4.470 -0.005 0.000 0.140 141 S C -0.285 174.387 174.600 0.120 0.000 1.357 141 S CA -0.164 58.039 58.200 0.004 0.000 1.201 141 S CB 0.107 63.315 63.200 0.013 0.000 1.547 141 S HN 0.916 nan 8.310 nan 0.000 0.411 142 T N 0.000 114.751 114.554 0.329 0.000 3.816 142 T HA 0.000 4.347 4.350 -0.005 0.000 0.228 142 T CA 0.000 62.274 62.100 0.289 0.000 1.349 142 T CB 0.000 68.976 68.868 0.181 0.000 0.612 142 T HN 0.000 nan 8.240 nan 0.000 0.658