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 1uv6_1_E DATA FIRST_RESID 1 DATA SEQUENCE LDRADILYNI RQTSRPDVIP TQRDRPVAVS VSLKFINILE VNEITNEVDV DATA SEQUENCE VFWQQTTWSD RTLAWNSSHS PDQVSVPISS LWVPDLAAYN AISKPEVLTP DATA SEQUENCE QLARVVSDGE VLYMPSIRQR FScDVSGVDT ESGATcRIKI GSWTHHSREI DATA SEQUENCE SVDPTTENSD DSEYFSQYSR FEILDVTQKK NSVTYSCCPE AYEDVEVSLN DATA SEQUENCE FRKKG 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.858 176.870 -0.021 0.000 1.165 1 L CA 0.000 54.840 54.840 0.000 0.000 0.813 1 L CB 0.000 42.036 42.059 -0.039 0.000 0.961 2 D N -0.621 119.746 120.400 -0.055 0.000 2.487 2 D HA 0.402 5.042 4.640 -0.000 0.000 0.262 2 D C 0.696 176.924 176.300 -0.120 0.000 1.130 2 D CA -0.666 53.297 54.000 -0.062 0.000 1.038 2 D CB 1.141 41.914 40.800 -0.045 0.000 1.142 2 D HN 0.456 nan 8.370 nan 0.000 0.575 3 R N -0.446 119.991 120.500 -0.104 0.000 2.091 3 R HA -0.131 4.209 4.340 -0.000 0.000 0.238 3 R C 2.062 178.284 176.300 -0.129 0.000 1.136 3 R CA 1.893 57.912 56.100 -0.135 0.000 0.959 3 R CB -0.548 29.704 30.300 -0.080 0.000 0.856 3 R HN 0.616 nan 8.270 nan 0.000 0.437 4 A N 1.094 123.861 122.820 -0.088 0.000 1.902 4 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 4 A C 1.551 179.104 177.584 -0.052 0.000 1.181 4 A CA 1.837 53.835 52.037 -0.066 0.000 0.623 4 A CB -0.368 18.593 19.000 -0.065 0.000 0.818 4 A HN 0.213 nan 8.150 nan 0.000 0.443 5 D N -0.002 120.353 120.400 -0.075 0.000 2.117 5 D HA -0.095 4.545 4.640 -0.000 0.000 0.198 5 D C 1.857 178.128 176.300 -0.049 0.000 0.982 5 D CA 1.113 55.091 54.000 -0.038 0.000 0.828 5 D CB -0.361 40.404 40.800 -0.059 0.000 0.967 5 D HN 0.516 nan 8.370 nan 0.000 0.464 6 I N 0.459 120.905 120.570 -0.207 0.000 2.179 6 I HA -0.246 3.924 4.170 -0.000 0.000 0.242 6 I C 2.352 178.332 176.117 -0.227 0.000 1.088 6 I CA 0.796 61.870 61.300 -0.377 0.000 1.357 6 I CB -0.113 37.386 38.000 -0.834 0.000 1.051 6 I HN -0.041 nan 8.210 nan 0.000 0.409 7 L N -0.940 120.192 121.223 -0.152 0.000 2.156 7 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 7 L C 2.580 179.452 176.870 0.004 0.000 1.095 7 L CA 1.116 55.911 54.840 -0.075 0.000 0.770 7 L CB -0.637 41.389 42.059 -0.055 0.000 0.914 7 L HN 0.237 nan 8.230 nan 0.000 0.439 8 Y N 1.275 121.524 120.300 -0.086 0.000 2.114 8 Y HA -0.274 4.276 4.550 -0.000 0.000 0.284 8 Y C 2.475 178.350 175.900 -0.043 0.000 1.143 8 Y CA 1.764 59.831 58.100 -0.055 0.000 1.135 8 Y CB -0.237 38.192 38.460 -0.053 0.000 0.980 8 Y HN 0.212 nan 8.280 nan 0.000 0.499 9 N N 0.606 119.287 118.700 -0.031 0.000 2.120 9 N HA -0.201 4.539 4.740 -0.000 0.000 0.188 9 N C 2.018 177.464 175.510 -0.107 0.000 1.024 9 N CA 1.994 54.984 53.050 -0.101 0.000 0.852 9 N CB -0.550 37.937 38.487 0.001 0.000 1.003 9 N HN 0.461 nan 8.380 nan 0.000 0.424 10 I N 0.807 121.339 120.570 -0.064 0.000 2.179 10 I HA -0.223 3.947 4.170 -0.000 0.000 0.242 10 I C 2.640 178.727 176.117 -0.051 0.000 1.088 10 I CA 0.877 62.161 61.300 -0.026 0.000 1.357 10 I CB -0.142 37.856 38.000 -0.003 0.000 1.051 10 I HN 0.100 nan 8.210 nan 0.000 0.409 11 R N 0.435 120.886 120.500 -0.082 0.000 2.081 11 R HA -0.199 4.141 4.340 -0.000 0.000 0.235 11 R C 2.286 178.507 176.300 -0.132 0.000 1.131 11 R CA 1.374 57.423 56.100 -0.085 0.000 0.960 11 R CB 0.003 30.258 30.300 -0.076 0.000 0.856 11 R HN 0.331 nan 8.270 nan 0.000 0.436 12 Q N -0.822 118.832 119.800 -0.244 0.000 2.245 12 Q HA -0.056 4.284 4.340 -0.000 0.000 0.201 12 Q C 1.578 177.491 176.000 -0.145 0.000 0.955 12 Q CA 1.870 57.514 55.803 -0.265 0.000 0.870 12 Q CB 0.597 29.039 28.738 -0.493 0.000 0.945 12 Q HN 0.555 nan 8.270 nan 0.000 0.461 13 T N -4.844 109.649 114.554 -0.102 0.000 3.004 13 T HA 0.187 4.537 4.350 -0.000 0.000 0.266 13 T C 0.833 175.526 174.700 -0.011 0.000 0.986 13 T CA -0.086 61.985 62.100 -0.048 0.000 0.902 13 T CB 0.366 69.213 68.868 -0.034 0.000 1.118 13 T HN -0.034 nan 8.240 nan 0.000 0.522 14 S N 1.345 117.044 115.700 -0.002 0.000 2.572 14 S HA 0.390 4.860 4.470 -0.000 0.000 0.279 14 S C -0.009 174.617 174.600 0.042 0.000 1.341 14 S CA -0.519 57.705 58.200 0.039 0.000 1.043 14 S CB 0.258 63.493 63.200 0.058 0.000 0.887 14 S HN 0.453 nan 8.310 nan 0.000 0.516 15 R N 3.985 124.525 120.500 0.066 0.000 2.402 15 R HA 0.268 4.608 4.340 -0.000 0.000 0.290 15 R C -1.826 174.548 176.300 0.123 0.000 1.321 15 R CA -1.889 54.250 56.100 0.065 0.000 1.283 15 R CB 1.157 31.477 30.300 0.035 0.000 1.111 15 R HN 0.558 nan 8.270 nan 0.000 0.578 16 P HA -0.162 nan 4.420 nan 0.000 0.221 16 P C 0.053 177.503 177.300 0.249 0.000 1.145 16 P CA 1.184 64.392 63.100 0.180 0.000 0.795 16 P CB 0.429 32.183 31.700 0.089 0.000 0.775 17 D N -0.826 119.687 120.400 0.188 0.000 2.340 17 D HA 0.047 4.687 4.640 -0.000 0.000 0.220 17 D C 0.286 176.719 176.300 0.222 0.000 1.039 17 D CA 0.358 54.479 54.000 0.201 0.000 0.866 17 D CB 0.349 41.217 40.800 0.113 0.000 0.913 17 D HN 0.070 nan 8.370 nan 0.000 0.523 18 V N 2.394 122.402 119.914 0.157 0.000 2.311 18 V HA 0.211 4.331 4.120 -0.000 0.000 0.275 18 V C 0.430 176.276 176.094 -0.414 0.000 1.022 18 V CA -1.001 61.268 62.300 -0.052 0.000 0.830 18 V CB 1.856 33.645 31.823 -0.056 0.000 1.012 18 V HN 0.020 nan 8.190 nan 0.000 0.452 19 I N 8.390 128.570 120.570 -0.649 0.000 2.742 19 I HA 0.148 4.318 4.170 -0.000 0.000 0.287 19 I C -1.361 174.239 176.117 -0.863 0.000 1.186 19 I CA -1.078 59.430 61.300 -1.319 0.000 1.417 19 I CB 1.241 38.717 38.000 -0.874 0.000 1.377 19 I HN 0.476 nan 8.210 nan 0.000 0.556 20 P HA 0.053 nan 4.420 nan 0.000 0.225 20 P C -0.183 176.941 177.300 -0.294 0.000 1.768 20 P CA -0.208 62.655 63.100 -0.395 0.000 0.943 20 P CB -0.462 31.104 31.700 -0.223 0.000 1.936 21 T N 1.702 116.073 114.554 -0.305 0.000 2.867 21 T HA 0.018 4.368 4.350 -0.000 0.000 0.297 21 T C 0.190 174.812 174.700 -0.130 0.000 0.989 21 T CA 0.605 62.580 62.100 -0.209 0.000 1.159 21 T CB 0.014 68.755 68.868 -0.210 0.000 0.928 21 T HN 0.196 nan 8.240 nan 0.000 0.538 22 Q N 4.911 124.658 119.800 -0.089 0.000 2.368 22 Q HA 0.498 4.838 4.340 -0.000 0.000 0.256 22 Q C 0.508 176.481 176.000 -0.046 0.000 0.980 22 Q CA -0.280 55.490 55.803 -0.056 0.000 0.887 22 Q CB 0.363 29.079 28.738 -0.035 0.000 1.221 22 Q HN 0.788 nan 8.270 nan 0.000 0.458 23 R N 2.123 122.597 120.500 -0.042 0.000 3.878 23 R HA -0.228 4.112 4.340 -0.000 0.000 0.446 23 R C -0.531 175.746 176.300 -0.039 0.000 0.241 23 R CA 1.576 57.656 56.100 -0.034 0.000 1.411 23 R CB -1.070 29.215 30.300 -0.024 0.000 1.019 23 R HN 0.763 nan 8.270 nan 0.000 0.555 24 D N 0.953 121.335 120.400 -0.030 0.000 2.358 24 D HA 0.163 4.803 4.640 -0.000 0.000 0.224 24 D C -0.170 176.112 176.300 -0.029 0.000 1.123 24 D CA 0.365 54.347 54.000 -0.030 0.000 0.833 24 D CB 0.156 40.945 40.800 -0.019 0.000 0.946 24 D HN 0.093 nan 8.370 nan 0.000 0.505 25 R N 0.998 121.478 120.500 -0.033 0.000 2.500 25 R HA 0.393 4.733 4.340 -0.000 0.000 0.277 25 R C -2.207 174.069 176.300 -0.039 0.000 1.026 25 R CA -1.484 54.601 56.100 -0.025 0.000 1.058 25 R CB 0.772 31.063 30.300 -0.016 0.000 1.078 25 R HN -0.044 nan 8.270 nan 0.000 0.509 26 P HA 0.014 nan 4.420 nan 0.000 0.272 26 P C -0.644 176.643 177.300 -0.021 0.000 1.223 26 P CA -0.232 62.850 63.100 -0.029 0.000 0.784 26 P CB 0.601 32.303 31.700 0.005 0.000 0.923 27 V N 2.115 122.005 119.914 -0.039 0.000 2.470 27 V HA 0.209 4.329 4.120 -0.000 0.000 0.276 27 V C 1.051 177.200 176.094 0.091 0.000 1.040 27 V CA -0.178 62.127 62.300 0.008 0.000 1.008 27 V CB -0.021 31.766 31.823 -0.060 0.000 0.990 27 V HN 0.683 nan 8.190 nan 0.000 0.477 28 A N 6.250 129.141 122.820 0.118 0.000 2.437 28 A HA 0.536 4.856 4.320 -0.000 0.000 0.303 28 A C -0.212 177.498 177.584 0.210 0.000 1.324 28 A CA -0.238 51.880 52.037 0.135 0.000 0.983 28 A CB -0.059 19.004 19.000 0.105 0.000 1.142 28 A HN 0.644 nan 8.150 nan 0.000 0.541 29 V N 3.724 123.765 119.914 0.211 0.000 2.370 29 V HA 0.416 4.536 4.120 -0.000 0.000 0.279 29 V C 0.570 176.786 176.094 0.203 0.000 1.029 29 V CA -0.146 62.311 62.300 0.263 0.000 0.870 29 V CB 1.357 33.305 31.823 0.208 0.000 0.984 29 V HN 0.959 nan 8.190 nan 0.000 0.451 30 S N 4.794 120.625 115.700 0.219 0.000 2.489 30 S HA 0.820 5.290 4.470 -0.000 0.000 0.291 30 S C -0.785 173.908 174.600 0.155 0.000 1.151 30 S CA -0.675 57.617 58.200 0.155 0.000 1.082 30 S CB 1.751 65.027 63.200 0.126 0.000 1.019 30 S HN 0.401 nan 8.310 nan 0.000 0.492 31 V N 2.205 122.185 119.914 0.110 0.000 2.588 31 V HA 0.848 4.968 4.120 -0.000 0.000 0.304 31 V C -0.316 175.812 176.094 0.056 0.000 1.042 31 V CA -0.545 61.810 62.300 0.091 0.000 0.877 31 V CB 1.640 33.503 31.823 0.066 0.000 0.996 31 V HN 1.077 nan 8.190 nan 0.000 0.425 32 S N 5.566 121.297 115.700 0.051 0.000 2.649 32 S HA 0.638 5.108 4.470 -0.000 0.000 0.274 32 S C -1.322 173.279 174.600 0.002 0.000 1.176 32 S CA -0.637 57.578 58.200 0.025 0.000 0.988 32 S CB 1.032 64.263 63.200 0.052 0.000 1.071 32 S HN 0.595 nan 8.310 nan 0.000 0.478 33 L N 4.846 126.006 121.223 -0.104 0.000 2.276 33 L HA 0.555 4.895 4.340 -0.000 0.000 0.286 33 L C 0.030 176.732 176.870 -0.280 0.000 1.061 33 L CA -0.685 54.001 54.840 -0.258 0.000 0.807 33 L CB 1.103 42.760 42.059 -0.671 0.000 1.177 33 L HN 0.564 nan 8.230 nan 0.000 0.429 34 K N 4.498 124.808 120.400 -0.149 0.000 2.293 34 K HA 0.423 4.743 4.320 -0.000 0.000 0.267 34 K C -0.883 175.596 176.600 -0.202 0.000 1.010 34 K CA -0.527 55.712 56.287 -0.081 0.000 0.875 34 K CB 1.481 34.050 32.500 0.115 0.000 1.106 34 K HN 0.204 nan 8.250 nan 0.000 0.450 35 F N 2.857 122.831 119.950 0.040 0.000 2.427 35 F HA 0.105 4.632 4.527 -0.000 0.000 0.352 35 F C 1.665 177.562 175.800 0.161 0.000 1.100 35 F CA -0.448 57.614 58.000 0.103 0.000 1.191 35 F CB 0.531 39.546 39.000 0.024 0.000 1.128 35 F HN 0.368 nan 8.300 nan 0.000 0.533 36 I N 1.048 121.770 120.570 0.254 0.000 3.172 36 I HA 0.114 4.284 4.170 -0.000 0.000 0.278 36 I C 0.464 176.575 176.117 -0.010 0.000 1.174 36 I CA 0.698 62.016 61.300 0.030 0.000 1.445 36 I CB -0.553 37.348 38.000 -0.166 0.000 1.175 36 I HN 0.471 nan 8.210 nan 0.000 0.447 37 N N 0.140 118.944 118.700 0.173 0.000 2.484 37 N HA 0.479 5.219 4.740 -0.000 0.000 0.269 37 N C -1.513 174.156 175.510 0.264 0.000 1.237 37 N CA -0.341 52.735 53.050 0.044 0.000 0.838 37 N CB 3.081 41.553 38.487 -0.025 0.000 1.593 37 N HN -0.149 nan 8.380 nan 0.000 0.485 38 I N 2.966 123.674 120.570 0.229 0.000 2.439 38 I HA 0.288 4.458 4.170 -0.000 0.000 0.283 38 I C 0.965 177.153 176.117 0.119 0.000 1.023 38 I CA -0.274 61.062 61.300 0.061 0.000 1.100 38 I CB 1.786 39.673 38.000 -0.188 0.000 1.238 38 I HN 0.426 nan 8.210 nan 0.000 0.445 39 L N 4.126 125.399 121.223 0.082 0.000 2.357 39 L HA 0.335 4.675 4.340 -0.000 0.000 0.211 39 L C 0.523 177.488 176.870 0.158 0.000 1.075 39 L CA 0.541 55.461 54.840 0.133 0.000 0.830 39 L CB 0.348 42.461 42.059 0.090 0.000 0.996 39 L HN 0.563 nan 8.230 nan 0.000 0.467 40 E N -0.505 119.746 120.200 0.086 0.000 2.335 40 E HA 0.524 4.874 4.350 -0.000 0.000 0.280 40 E C -1.712 174.905 176.600 0.029 0.000 0.918 40 E CA -0.370 56.094 56.400 0.107 0.000 0.765 40 E CB 2.642 32.394 29.700 0.087 0.000 1.218 40 E HN -0.256 nan 8.360 nan 0.000 0.425 41 V N 3.674 123.642 119.914 0.089 0.000 2.841 41 V HA 0.567 4.687 4.120 -0.000 0.000 0.310 41 V C -1.109 175.058 176.094 0.121 0.000 1.090 41 V CA -0.897 61.441 62.300 0.064 0.000 0.930 41 V CB 2.258 34.088 31.823 0.012 0.000 1.014 41 V HN 0.688 nan 8.190 nan 0.000 0.425 42 N N 2.247 121.004 118.700 0.095 0.000 2.549 42 N HA 0.247 4.987 4.740 -0.000 0.000 0.281 42 N C 0.396 175.949 175.510 0.073 0.000 1.084 42 N CA -0.333 52.767 53.050 0.084 0.000 0.862 42 N CB 2.297 40.823 38.487 0.066 0.000 1.333 42 N HN 0.856 nan 8.380 nan 0.000 0.523 43 E N 2.977 123.219 120.200 0.070 0.000 2.274 43 E HA 0.037 4.387 4.350 -0.000 0.000 0.194 43 E C 1.137 177.760 176.600 0.038 0.000 0.996 43 E CA 0.771 57.201 56.400 0.049 0.000 0.840 43 E CB 0.307 30.031 29.700 0.041 0.000 0.772 43 E HN 0.679 nan 8.360 nan 0.000 0.491 44 I N 0.422 121.016 120.570 0.039 0.000 2.193 44 I HA -0.192 3.978 4.170 -0.000 0.000 0.240 44 I C 2.540 178.676 176.117 0.032 0.000 1.084 44 I CA 1.597 62.916 61.300 0.032 0.000 1.365 44 I CB -0.150 37.868 38.000 0.030 0.000 1.064 44 I HN 0.204 nan 8.210 nan 0.000 0.410 45 T N -2.681 111.895 114.554 0.037 0.000 3.129 45 T HA 0.057 4.407 4.350 -0.000 0.000 0.251 45 T C 0.800 175.526 174.700 0.042 0.000 1.117 45 T CA -0.104 62.018 62.100 0.036 0.000 1.034 45 T CB -0.265 68.624 68.868 0.035 0.000 0.968 45 T HN 0.266 nan 8.240 nan 0.000 0.526 46 N N 2.082 120.810 118.700 0.047 0.000 2.714 46 N HA -0.128 4.612 4.740 -0.000 0.000 0.253 46 N C -0.927 174.624 175.510 0.069 0.000 1.024 46 N CA 0.858 53.942 53.050 0.056 0.000 0.726 46 N CB -1.119 37.397 38.487 0.048 0.000 0.908 46 N HN 0.767 nan 8.380 nan 0.000 0.542 47 E N -0.724 119.518 120.200 0.070 0.000 2.288 47 E HA 0.703 5.053 4.350 -0.000 0.000 0.268 47 E C -0.761 175.885 176.600 0.077 0.000 0.885 47 E CA -0.810 55.634 56.400 0.074 0.000 0.767 47 E CB 2.840 32.572 29.700 0.053 0.000 1.220 47 E HN -0.024 nan 8.360 nan 0.000 0.427 48 V N 1.751 121.721 119.914 0.093 0.000 2.971 48 V HA 0.333 4.453 4.120 -0.000 0.000 0.309 48 V C -1.648 174.506 176.094 0.099 0.000 1.130 48 V CA -0.612 61.726 62.300 0.064 0.000 0.964 48 V CB 2.384 34.228 31.823 0.036 0.000 1.029 48 V HN 0.673 nan 8.190 nan 0.000 0.427 49 D N 3.150 123.582 120.400 0.052 0.000 2.629 49 D HA 0.691 5.331 4.640 -0.000 0.000 0.250 49 D C -1.481 174.880 176.300 0.102 0.000 1.126 49 D CA -0.022 54.028 54.000 0.082 0.000 0.852 49 D CB 2.090 42.919 40.800 0.049 0.000 1.335 49 D HN 0.296 nan 8.370 nan 0.000 0.518 50 V N 3.187 123.230 119.914 0.215 0.000 2.932 50 V HA 0.455 4.575 4.120 -0.000 0.000 0.307 50 V C -0.674 175.647 176.094 0.379 0.000 1.147 50 V CA -0.749 61.736 62.300 0.308 0.000 0.951 50 V CB 2.468 34.538 31.823 0.412 0.000 1.031 50 V HN 0.413 nan 8.190 nan 0.000 0.426 51 V N 5.428 125.548 119.914 0.343 0.000 2.487 51 V HA 0.717 4.837 4.120 -0.000 0.000 0.298 51 V C -0.788 175.485 176.094 0.298 0.000 1.028 51 V CA -0.516 61.907 62.300 0.205 0.000 0.860 51 V CB 1.300 33.182 31.823 0.100 0.000 0.991 51 V HN 0.783 nan 8.190 nan 0.000 0.427 52 F N 1.760 121.768 119.950 0.096 0.000 2.645 52 F HA 0.813 5.340 4.527 -0.000 0.000 0.310 52 F C -1.621 174.252 175.800 0.122 0.000 1.102 52 F CA -1.521 56.450 58.000 -0.050 0.000 0.952 52 F CB 1.258 40.070 39.000 -0.314 0.000 1.326 52 F HN 0.312 nan 8.300 nan 0.000 0.456 53 W N 2.360 123.656 121.300 -0.007 0.000 2.331 53 W HA 0.447 5.107 4.660 -0.000 0.000 0.306 53 W C -0.207 176.327 176.519 0.024 0.000 1.162 53 W CA -0.943 56.353 57.345 -0.082 0.000 1.232 53 W CB 1.218 30.621 29.460 -0.095 0.000 1.235 53 W HN 0.695 nan 8.180 nan 0.000 0.479 54 Q N 2.854 122.768 119.800 0.190 0.000 2.571 54 Q HA 0.081 4.421 4.340 -0.000 0.000 0.222 54 Q C 0.094 176.129 176.000 0.059 0.000 1.167 54 Q CA -0.193 55.716 55.803 0.177 0.000 0.966 54 Q CB 0.442 29.296 28.738 0.193 0.000 1.274 54 Q HN 0.421 nan 8.270 nan 0.000 0.552 55 Q N 2.497 122.354 119.800 0.094 0.000 2.300 55 Q HA 0.086 4.426 4.340 -0.000 0.000 0.262 55 Q C -1.060 175.005 176.000 0.108 0.000 1.109 55 Q CA 0.474 56.322 55.803 0.076 0.000 0.905 55 Q CB 0.492 29.292 28.738 0.103 0.000 1.280 55 Q HN 0.444 nan 8.270 nan 0.000 0.426 56 T N 3.005 117.647 114.554 0.146 0.000 2.807 56 T HA 0.435 4.785 4.350 -0.000 0.000 0.279 56 T C -0.593 174.311 174.700 0.341 0.000 0.993 56 T CA -0.480 61.792 62.100 0.287 0.000 0.970 56 T CB 1.818 70.923 68.868 0.395 0.000 0.950 56 T HN 0.346 nan 8.240 nan 0.000 0.441 57 T N 3.450 118.229 114.554 0.374 0.000 2.916 57 T HA 0.715 5.065 4.350 -0.000 0.000 0.298 57 T C -1.647 173.310 174.700 0.429 0.000 1.031 57 T CA -0.724 61.513 62.100 0.227 0.000 0.993 57 T CB 0.846 69.782 68.868 0.115 0.000 1.045 57 T HN 0.770 nan 8.240 nan 0.000 0.454 58 W N 1.196 122.571 121.300 0.125 0.000 2.926 58 W HA 0.765 5.425 4.660 -0.000 0.000 0.361 58 W C -1.620 174.971 176.519 0.121 0.000 1.195 58 W CA -0.860 56.571 57.345 0.143 0.000 1.177 58 W CB 0.574 30.175 29.460 0.234 0.000 1.453 58 W HN 0.481 nan 8.180 nan 0.000 0.571 59 S N 1.235 117.120 115.700 0.309 0.000 2.472 59 S HA 0.434 4.904 4.470 -0.000 0.000 0.303 59 S C -1.743 173.015 174.600 0.263 0.000 1.099 59 S CA -0.369 57.915 58.200 0.139 0.000 1.077 59 S CB 0.975 64.234 63.200 0.098 0.000 1.031 59 S HN 0.436 nan 8.310 nan 0.000 0.487 60 D N 2.071 122.559 120.400 0.147 0.000 2.358 60 D HA 0.240 4.880 4.640 -0.000 0.000 0.253 60 D C 0.688 177.032 176.300 0.072 0.000 1.288 60 D CA -0.420 53.675 54.000 0.158 0.000 0.950 60 D CB 0.755 41.719 40.800 0.274 0.000 1.197 60 D HN 0.447 nan 8.370 nan 0.000 0.550 61 R N 1.038 121.560 120.500 0.037 0.000 2.189 61 R HA -0.082 4.258 4.340 -0.000 0.000 0.223 61 R C 1.664 177.981 176.300 0.029 0.000 1.092 61 R CA 1.614 57.722 56.100 0.014 0.000 0.989 61 R CB 0.177 30.476 30.300 -0.002 0.000 0.876 61 R HN 0.464 nan 8.270 nan 0.000 0.457 62 T N -2.196 112.384 114.554 0.043 0.000 3.072 62 T HA 0.007 4.357 4.350 -0.000 0.000 0.266 62 T C 1.655 176.407 174.700 0.086 0.000 1.127 62 T CA 0.526 62.657 62.100 0.052 0.000 1.107 62 T CB -0.011 68.880 68.868 0.039 0.000 0.910 62 T HN 0.177 nan 8.240 nan 0.000 0.513 63 L N 0.592 121.881 121.223 0.110 0.000 2.558 63 L HA 0.437 4.777 4.340 -0.000 0.000 0.225 63 L C 1.694 178.719 176.870 0.259 0.000 1.128 63 L CA -0.343 54.601 54.840 0.174 0.000 0.868 63 L CB -0.517 41.646 42.059 0.174 0.000 1.006 63 L HN 0.294 nan 8.230 nan 0.000 0.454 64 A N 0.628 123.530 122.820 0.137 0.000 2.445 64 A HA 0.285 4.605 4.320 -0.000 0.000 0.242 64 A C -0.819 176.891 177.584 0.210 0.000 1.075 64 A CA -0.086 51.977 52.037 0.044 0.000 0.777 64 A CB -0.053 18.913 19.000 -0.057 0.000 1.013 64 A HN 0.396 nan 8.150 nan 0.000 0.493 65 W N 0.638 121.943 121.300 0.008 0.000 3.083 65 W HA 0.554 5.214 4.660 -0.000 0.000 0.333 65 W C -0.762 175.764 176.519 0.013 0.000 1.217 65 W CA -1.095 56.258 57.345 0.013 0.000 1.170 65 W CB 0.728 30.200 29.460 0.018 0.000 1.437 65 W HN 0.680 nan 8.180 nan 0.000 0.557 66 N N 1.274 120.104 118.700 0.216 0.000 2.416 66 N HA 0.146 4.886 4.740 -0.000 0.000 0.265 66 N C 0.753 176.388 175.510 0.207 0.000 1.195 66 N CA 0.307 53.427 53.050 0.117 0.000 0.943 66 N CB 0.762 39.321 38.487 0.121 0.000 1.115 66 N HN 0.572 nan 8.380 nan 0.000 0.481 67 S N 1.568 117.290 115.700 0.036 0.000 2.685 67 S HA -0.001 4.469 4.470 -0.000 0.000 0.240 67 S C 1.568 176.219 174.600 0.085 0.000 0.967 67 S CA -0.054 58.210 58.200 0.107 0.000 1.009 67 S CB -0.164 63.002 63.200 -0.058 0.000 0.776 67 S HN 0.595 nan 8.310 nan 0.000 0.467 68 S N 1.239 116.992 115.700 0.089 0.000 2.338 68 S HA -0.107 4.363 4.470 -0.000 0.000 0.218 68 S C 1.060 175.645 174.600 -0.025 0.000 1.032 68 S CA 0.623 58.839 58.200 0.028 0.000 0.999 68 S CB -0.699 62.537 63.200 0.060 0.000 0.905 68 S HN 0.738 nan 8.310 nan 0.000 0.439 69 H N 0.974 120.085 119.070 0.068 0.000 2.500 69 H HA 0.632 5.188 4.556 -0.000 0.000 0.243 69 H C -0.768 174.605 175.328 0.074 0.000 1.318 69 H CA -0.199 55.884 56.048 0.057 0.000 1.077 69 H CB 0.285 30.072 29.762 0.042 0.000 1.748 69 H HN 0.317 nan 8.280 nan 0.000 0.556 70 S N 0.823 116.637 115.700 0.190 0.000 2.579 70 S HA 0.360 4.830 4.470 -0.000 0.000 0.272 70 S C -2.618 172.111 174.600 0.215 0.000 1.141 70 S CA -1.126 57.196 58.200 0.203 0.000 0.843 70 S CB 2.458 65.831 63.200 0.289 0.000 1.122 70 S HN 0.143 nan 8.310 nan 0.000 0.468 71 P HA 0.166 nan 4.420 nan 0.000 0.266 71 P C 0.086 177.606 177.300 0.367 0.000 1.195 71 P CA 0.110 63.336 63.100 0.209 0.000 0.768 71 P CB 0.399 32.177 31.700 0.131 0.000 0.838 72 D N 1.429 121.964 120.400 0.225 0.000 2.224 72 D HA -0.096 4.544 4.640 -0.000 0.000 0.205 72 D C 0.039 176.481 176.300 0.237 0.000 0.965 72 D CA 1.447 55.541 54.000 0.156 0.000 0.852 72 D CB 0.393 41.224 40.800 0.052 0.000 0.947 72 D HN 0.415 nan 8.370 nan 0.000 0.494 73 Q N -0.743 119.244 119.800 0.311 0.000 2.377 73 Q HA 0.519 4.859 4.340 -0.000 0.000 0.279 73 Q C -1.377 174.770 176.000 0.244 0.000 1.049 73 Q CA -1.028 54.953 55.803 0.296 0.000 0.825 73 Q CB 3.236 32.050 28.738 0.127 0.000 1.401 73 Q HN -0.012 nan 8.270 nan 0.000 0.404 74 V N -2.124 117.920 119.914 0.217 0.000 3.078 74 V HA 0.762 4.882 4.120 -0.000 0.000 0.311 74 V C -0.677 175.447 176.094 0.050 0.000 1.138 74 V CA -0.749 61.588 62.300 0.062 0.000 1.007 74 V CB 2.190 33.975 31.823 -0.064 0.000 1.045 74 V HN 0.674 nan 8.190 nan 0.000 0.432 75 S N 1.331 117.040 115.700 0.015 0.000 2.480 75 S HA 0.822 5.292 4.470 -0.000 0.000 0.286 75 S C -0.487 174.114 174.600 0.003 0.000 1.180 75 S CA -0.477 57.730 58.200 0.011 0.000 1.075 75 S CB 1.339 64.540 63.200 0.001 0.000 0.996 75 S HN 0.848 nan 8.310 nan 0.000 0.487 76 V N 5.175 125.095 119.914 0.010 0.000 2.686 76 V HA 0.402 4.522 4.120 -0.000 0.000 0.306 76 V C -2.564 173.530 176.094 0.000 0.000 1.065 76 V CA -2.304 59.999 62.300 0.005 0.000 0.894 76 V CB 1.845 33.679 31.823 0.018 0.000 1.004 76 V HN 0.595 nan 8.190 nan 0.000 0.424 77 P HA 0.177 nan 4.420 nan 0.000 0.264 77 P C 1.173 178.451 177.300 -0.037 0.000 1.193 77 P CA -0.002 63.087 63.100 -0.018 0.000 0.763 77 P CB 0.459 32.150 31.700 -0.015 0.000 0.810 78 I N 1.166 121.685 120.570 -0.086 0.000 2.454 78 I HA -0.216 3.954 4.170 -0.000 0.000 0.254 78 I C 1.757 177.816 176.117 -0.096 0.000 1.156 78 I CA 1.816 63.025 61.300 -0.152 0.000 1.433 78 I CB -0.902 36.871 38.000 -0.378 0.000 1.082 78 I HN 0.254 nan 8.210 nan 0.000 0.432 79 S N 0.621 116.281 115.700 -0.067 0.000 2.442 79 S HA -0.099 4.371 4.470 -0.000 0.000 0.236 79 S C 1.780 176.371 174.600 -0.014 0.000 1.007 79 S CA 1.357 59.532 58.200 -0.041 0.000 0.965 79 S CB -0.709 62.473 63.200 -0.030 0.000 0.773 79 S HN 0.549 nan 8.310 nan 0.000 0.504 80 S N 0.889 116.586 115.700 -0.005 0.000 2.605 80 S HA 0.460 4.930 4.470 -0.000 0.000 0.217 80 S C 0.107 174.738 174.600 0.050 0.000 0.958 80 S CA -0.293 57.916 58.200 0.015 0.000 0.919 80 S CB -0.245 62.959 63.200 0.006 0.000 0.780 80 S HN 0.450 nan 8.310 nan 0.000 0.507 81 L N -0.325 120.937 121.223 0.065 0.000 2.354 81 L HA 0.552 4.892 4.340 -0.000 0.000 0.264 81 L C -0.692 176.290 176.870 0.186 0.000 1.008 81 L CA -1.051 53.882 54.840 0.154 0.000 0.819 81 L CB 1.220 43.392 42.059 0.187 0.000 1.339 81 L HN 0.275 nan 8.230 nan 0.000 0.420 82 W N 2.529 123.888 121.300 0.097 0.000 2.216 82 W HA 0.489 5.149 4.660 -0.000 0.000 0.326 82 W C -1.082 175.463 176.519 0.042 0.000 1.319 82 W CA 0.057 57.432 57.345 0.050 0.000 1.213 82 W CB 0.737 30.221 29.460 0.040 0.000 1.171 82 W HN 0.096 nan 8.180 nan 0.000 0.557 83 V N 8.810 128.117 119.914 -1.012 0.000 2.709 83 V HA 0.358 4.478 4.120 -0.000 0.000 0.308 83 V C -1.734 173.221 176.094 -1.898 0.000 1.062 83 V CA -2.130 59.439 62.300 -1.219 0.000 0.901 83 V CB 1.919 33.380 31.823 -0.602 0.000 1.003 83 V HN 0.485 nan 8.190 nan 0.000 0.425 84 P HA 0.092 nan 4.420 nan 0.000 0.266 84 P C -0.487 176.494 177.300 -0.531 0.000 1.195 84 P CA -0.011 62.410 63.100 -1.131 0.000 0.768 84 P CB 0.525 31.833 31.700 -0.652 0.000 0.838 85 D N 3.307 123.556 120.400 -0.252 0.000 3.032 85 D HA 0.058 4.698 4.640 -0.000 0.000 0.241 85 D C 0.189 176.494 176.300 0.008 0.000 1.196 85 D CA -0.125 53.805 54.000 -0.116 0.000 0.927 85 D CB -0.720 40.037 40.800 -0.071 0.000 1.129 85 D HN 0.272 nan 8.370 nan 0.000 0.458 86 L N 0.407 121.623 121.223 -0.011 0.000 2.456 86 L HA 0.429 4.769 4.340 -0.000 0.000 0.272 86 L C 0.603 177.523 176.870 0.083 0.000 1.189 86 L CA -0.338 54.544 54.840 0.070 0.000 0.846 86 L CB 0.788 42.878 42.059 0.052 0.000 1.111 86 L HN 0.256 nan 8.230 nan 0.000 0.475 87 A N 2.503 125.412 122.820 0.148 0.000 2.449 87 A HA 0.772 5.092 4.320 -0.000 0.000 0.302 87 A C -0.500 177.171 177.584 0.145 0.000 1.048 87 A CA -0.585 51.515 52.037 0.104 0.000 0.708 87 A CB 1.627 20.622 19.000 -0.008 0.000 1.274 87 A HN 0.741 nan 8.150 nan 0.000 0.410 88 A N 1.539 124.440 122.820 0.134 0.000 2.376 88 A HA 0.510 4.830 4.320 -0.000 0.000 0.298 88 A C 0.336 178.076 177.584 0.261 0.000 1.271 88 A CA -0.354 51.791 52.037 0.180 0.000 0.926 88 A CB -0.464 18.767 19.000 0.384 0.000 1.141 88 A HN 0.777 nan 8.150 nan 0.000 0.539 89 Y N 2.258 122.653 120.300 0.158 0.000 2.165 89 Y HA -0.203 4.347 4.550 -0.000 0.000 0.286 89 Y C 2.047 178.023 175.900 0.127 0.000 1.155 89 Y CA 1.894 60.089 58.100 0.158 0.000 1.164 89 Y CB -0.435 38.132 38.460 0.178 0.000 0.978 89 Y HN 0.843 nan 8.280 nan 0.000 0.513 90 N N 0.325 119.224 118.700 0.331 0.000 2.295 90 N HA 0.211 4.951 4.740 -0.000 0.000 0.221 90 N C 0.076 175.758 175.510 0.287 0.000 1.129 90 N CA 0.371 53.579 53.050 0.263 0.000 0.836 90 N CB -0.301 38.323 38.487 0.229 0.000 1.040 90 N HN 0.069 nan 8.380 nan 0.000 0.494 91 A N 1.104 124.056 122.820 0.220 0.000 2.425 91 A HA 0.436 4.756 4.320 -0.000 0.000 0.249 91 A C 1.094 178.623 177.584 -0.091 0.000 1.084 91 A CA -0.572 51.426 52.037 -0.064 0.000 0.781 91 A CB -0.037 18.876 19.000 -0.145 0.000 1.019 91 A HN 0.506 nan 8.150 nan 0.000 0.490 92 I N -0.197 120.275 120.570 -0.165 0.000 4.102 92 I HA 0.315 4.485 4.170 -0.000 0.000 0.325 92 I C 0.271 176.314 176.117 -0.124 0.000 1.471 92 I CA 0.173 61.413 61.300 -0.101 0.000 1.133 92 I CB -0.099 37.871 38.000 -0.050 0.000 1.184 92 I HN 0.461 nan 8.210 nan 0.000 0.451 93 S N 1.025 116.617 115.700 -0.180 0.000 2.588 93 S HA 0.532 5.002 4.470 -0.000 0.000 0.275 93 S C -0.637 173.869 174.600 -0.157 0.000 1.130 93 S CA -0.894 57.217 58.200 -0.148 0.000 0.855 93 S CB 1.966 65.085 63.200 -0.136 0.000 1.116 93 S HN 0.351 nan 8.310 nan 0.000 0.472 94 K N 0.607 120.936 120.400 -0.119 0.000 2.295 94 K HA 0.430 4.750 4.320 -0.000 0.000 0.270 94 K C -2.635 173.906 176.600 -0.099 0.000 1.011 94 K CA -1.522 54.699 56.287 -0.110 0.000 0.953 94 K CB -0.520 31.924 32.500 -0.093 0.000 0.956 94 K HN 0.376 nan 8.250 nan 0.000 0.477 95 P HA -0.028 nan 4.420 nan 0.000 0.265 95 P C -0.944 176.317 177.300 -0.066 0.000 1.222 95 P CA 0.261 63.325 63.100 -0.061 0.000 0.767 95 P CB 0.481 32.168 31.700 -0.021 0.000 0.801 96 E N 3.144 123.299 120.200 -0.075 0.000 1.996 96 E HA 0.185 4.535 4.350 -0.000 0.000 0.280 96 E C -0.543 176.011 176.600 -0.077 0.000 1.092 96 E CA -0.616 55.745 56.400 -0.065 0.000 0.862 96 E CB 0.436 30.102 29.700 -0.057 0.000 1.066 96 E HN 0.179 nan 8.360 nan 0.000 0.396 97 V N 7.131 127.009 119.914 -0.060 0.000 2.439 97 V HA -0.009 4.111 4.120 -0.000 0.000 0.271 97 V C 1.277 177.337 176.094 -0.055 0.000 1.040 97 V CA 0.210 62.473 62.300 -0.062 0.000 1.002 97 V CB 0.794 32.605 31.823 -0.021 0.000 1.000 97 V HN 0.767 nan 8.190 nan 0.000 0.477 98 L N 3.849 125.030 121.223 -0.070 0.000 2.446 98 L HA 0.111 4.451 4.340 -0.000 0.000 0.219 98 L C 1.215 178.054 176.870 -0.051 0.000 1.116 98 L CA 0.418 55.228 54.840 -0.050 0.000 0.844 98 L CB -0.219 41.818 42.059 -0.037 0.000 0.970 98 L HN 0.809 nan 8.230 nan 0.000 0.457 99 T N -3.124 111.387 114.554 -0.072 0.000 2.950 99 T HA 0.532 4.882 4.350 -0.000 0.000 0.288 99 T C -2.556 172.117 174.700 -0.046 0.000 1.035 99 T CA -2.091 59.960 62.100 -0.082 0.000 1.028 99 T CB 1.223 69.998 68.868 -0.155 0.000 1.109 99 T HN -0.262 nan 8.240 nan 0.000 0.514 100 P HA 0.120 nan 4.420 nan 0.000 0.265 100 P C -0.161 177.159 177.300 0.033 0.000 1.193 100 P CA -0.164 62.930 63.100 -0.011 0.000 0.765 100 P CB 0.253 31.940 31.700 -0.022 0.000 0.823 101 Q N 2.586 122.419 119.800 0.055 0.000 3.181 101 Q HA 0.251 4.591 4.340 -0.000 0.000 0.293 101 Q C -0.471 175.577 176.000 0.081 0.000 1.406 101 Q CA 0.195 56.066 55.803 0.115 0.000 1.026 101 Q CB -0.246 28.523 28.738 0.052 0.000 1.630 101 Q HN 0.476 nan 8.270 nan 0.000 0.553 102 L N 0.089 121.384 121.223 0.119 0.000 2.381 102 L HA 0.767 5.107 4.340 -0.000 0.000 0.268 102 L C -0.328 176.630 176.870 0.147 0.000 0.997 102 L CA -0.980 53.903 54.840 0.070 0.000 0.818 102 L CB 1.965 44.041 42.059 0.030 0.000 1.310 102 L HN 0.183 nan 8.230 nan 0.000 0.416 103 A N 2.146 125.021 122.820 0.091 0.000 2.330 103 A HA 0.851 5.171 4.320 -0.000 0.000 0.329 103 A C -0.852 176.755 177.584 0.038 0.000 1.135 103 A CA -0.598 51.505 52.037 0.112 0.000 0.817 103 A CB 1.585 20.620 19.000 0.057 0.000 1.269 103 A HN 0.656 nan 8.150 nan 0.000 0.469 104 R N 0.419 120.926 120.500 0.011 0.000 2.295 104 R HA 0.576 4.916 4.340 -0.000 0.000 0.324 104 R C -1.611 174.678 176.300 -0.017 0.000 0.968 104 R CA -0.157 55.944 56.100 0.001 0.000 0.837 104 R CB 0.992 31.284 30.300 -0.014 0.000 1.133 104 R HN 0.430 nan 8.270 nan 0.000 0.450 105 V N 5.606 125.547 119.914 0.045 0.000 2.448 105 V HA 0.416 4.536 4.120 -0.000 0.000 0.295 105 V C -0.233 175.955 176.094 0.156 0.000 1.025 105 V CA -0.885 61.461 62.300 0.077 0.000 0.859 105 V CB 1.804 33.727 31.823 0.166 0.000 0.988 105 V HN 0.520 nan 8.190 nan 0.000 0.431 106 V N 3.879 123.790 119.914 -0.004 0.000 2.785 106 V HA 0.205 4.325 4.120 -0.000 0.000 0.300 106 V C 1.620 177.415 176.094 -0.499 0.000 1.062 106 V CA 0.478 62.703 62.300 -0.125 0.000 1.029 106 V CB 1.717 33.456 31.823 -0.140 0.000 1.024 106 V HN 1.069 nan 8.190 nan 0.000 0.477 107 S N 1.598 116.751 115.700 -0.911 0.000 2.419 107 S HA -0.202 4.268 4.470 -0.000 0.000 0.235 107 S C 1.208 175.246 174.600 -0.937 0.000 1.019 107 S CA 1.473 58.581 58.200 -1.820 0.000 0.982 107 S CB -0.524 61.797 63.200 -1.464 0.000 0.789 107 S HN 0.976 nan 8.310 nan 0.000 0.490 108 D N 0.264 120.362 120.400 -0.503 0.000 2.349 108 D HA 0.261 4.901 4.640 -0.000 0.000 0.224 108 D C 1.402 177.581 176.300 -0.202 0.000 1.029 108 D CA 0.670 54.495 54.000 -0.290 0.000 0.879 108 D CB -0.649 40.034 40.800 -0.194 0.000 0.906 108 D HN 0.667 nan 8.370 nan 0.000 0.528 109 G N -0.270 108.404 108.800 -0.211 0.000 2.163 109 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.213 109 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.213 109 G C -0.136 174.699 174.900 -0.108 0.000 0.991 109 G CA -0.121 44.920 45.100 -0.100 0.000 0.653 109 G HN 0.418 nan 8.290 nan 0.000 0.518 110 E N 0.242 120.355 120.200 -0.144 0.000 2.313 110 E HA 0.566 4.916 4.350 -0.000 0.000 0.276 110 E C 0.163 176.619 176.600 -0.240 0.000 1.031 110 E CA -0.144 56.154 56.400 -0.170 0.000 0.857 110 E CB 1.359 30.982 29.700 -0.128 0.000 1.040 110 E HN 0.271 nan 8.360 nan 0.000 0.408 111 V N 4.757 124.408 119.914 -0.439 0.000 2.680 111 V HA 0.448 4.568 4.120 -0.000 0.000 0.309 111 V C -0.975 174.805 176.094 -0.524 0.000 1.052 111 V CA -1.018 60.932 62.300 -0.585 0.000 0.908 111 V CB 1.594 32.726 31.823 -1.152 0.000 1.001 111 V HN 0.536 nan 8.190 nan 0.000 0.431 112 L N 5.052 126.100 121.223 -0.291 0.000 2.349 112 L HA 0.670 5.010 4.340 -0.000 0.000 0.278 112 L C -1.549 175.318 176.870 -0.005 0.000 0.996 112 L CA -0.378 54.379 54.840 -0.139 0.000 0.825 112 L CB 1.473 43.489 42.059 -0.072 0.000 1.243 112 L HN 0.659 nan 8.230 nan 0.000 0.412 113 Y N 6.080 126.347 120.300 -0.054 0.000 2.338 113 Y HA 0.667 5.217 4.550 -0.000 0.000 0.333 113 Y C -1.058 174.866 175.900 0.039 0.000 0.968 113 Y CA -1.307 56.811 58.100 0.029 0.000 1.123 113 Y CB 1.868 40.440 38.460 0.187 0.000 1.165 113 Y HN 0.757 nan 8.280 nan 0.000 0.452 114 M N 10.488 129.843 119.600 -0.409 0.000 2.400 114 M HA 0.399 4.879 4.480 -0.000 0.000 0.241 114 M C -2.984 172.999 176.300 -0.529 0.000 1.158 114 M CA -1.619 53.447 55.300 -0.391 0.000 0.613 114 M CB 0.812 33.265 32.600 -0.245 0.000 1.615 114 M HN 0.360 nan 8.290 nan 0.000 0.371 115 P HA 0.146 nan 4.420 nan 0.000 0.274 115 P C -0.696 176.405 177.300 -0.332 0.000 1.231 115 P CA -0.062 62.735 63.100 -0.505 0.000 0.790 115 P CB 1.408 32.788 31.700 -0.534 0.000 0.951 116 S N 1.763 117.304 115.700 -0.264 0.000 2.475 116 S HA 0.487 4.957 4.470 -0.000 0.000 0.281 116 S C -0.168 174.317 174.600 -0.192 0.000 1.198 116 S CA -0.656 57.488 58.200 -0.093 0.000 1.063 116 S CB -0.587 62.627 63.200 0.022 0.000 0.972 116 S HN 0.249 nan 8.310 nan 0.000 0.486 117 I N 4.510 124.851 120.570 -0.382 0.000 2.498 117 I HA 0.447 4.617 4.170 -0.000 0.000 0.290 117 I C 0.034 175.869 176.117 -0.470 0.000 1.032 117 I CA -0.747 60.258 61.300 -0.490 0.000 1.073 117 I CB 1.994 39.569 38.000 -0.708 0.000 1.251 117 I HN 0.503 nan 8.210 nan 0.000 0.426 118 R N 5.849 126.225 120.500 -0.206 0.000 2.294 118 R HA 0.556 4.896 4.340 -0.000 0.000 0.319 118 R C -1.010 175.263 176.300 -0.044 0.000 0.984 118 R CA -0.239 55.817 56.100 -0.074 0.000 0.861 118 R CB 1.307 31.589 30.300 -0.030 0.000 1.104 118 R HN 0.719 nan 8.270 nan 0.000 0.451 119 Q N 3.052 122.884 119.800 0.054 0.000 2.426 119 Q HA 0.314 4.654 4.340 -0.000 0.000 0.278 119 Q C -1.410 174.464 176.000 -0.210 0.000 1.007 119 Q CA -0.867 54.879 55.803 -0.096 0.000 0.850 119 Q CB 1.831 30.511 28.738 -0.096 0.000 1.427 119 Q HN 0.604 nan 8.270 nan 0.000 0.391 120 R N 1.812 122.085 120.500 -0.378 0.000 2.486 120 R HA 0.619 4.959 4.340 -0.000 0.000 0.286 120 R C -0.974 174.972 176.300 -0.591 0.000 0.999 120 R CA -0.259 55.673 56.100 -0.281 0.000 0.993 120 R CB 0.985 31.209 30.300 -0.127 0.000 1.084 120 R HN 0.355 nan 8.270 nan 0.000 0.487 121 F N -0.704 119.268 119.950 0.036 0.000 2.603 121 F HA 0.281 4.808 4.527 -0.000 0.000 0.317 121 F C 0.342 176.157 175.800 0.025 0.000 1.066 121 F CA -0.932 57.087 58.000 0.031 0.000 0.941 121 F CB 2.168 41.182 39.000 0.023 0.000 1.291 121 F HN 0.310 nan 8.300 nan 0.000 0.472 122 S N 2.134 117.967 115.700 0.222 0.000 2.420 122 S HA 0.743 5.213 4.470 -0.000 0.000 0.313 122 S C -0.685 174.000 174.600 0.141 0.000 1.079 122 S CA -0.310 57.974 58.200 0.141 0.000 1.104 122 S CB -0.268 62.992 63.200 0.100 0.000 0.969 122 S HN 0.898 nan 8.310 nan 0.000 0.471 123 c N 2.371 121.038 118.600 0.112 0.000 3.314 123 c HA 0.605 5.175 4.570 -0.000 0.000 0.344 123 c C -0.728 173.402 174.090 0.067 0.000 1.461 123 c CA -0.985 55.392 56.329 0.081 0.000 1.249 123 c CB 0.477 43.023 42.510 0.061 0.000 1.632 123 c HN 0.639 nan 8.230 nan 0.000 0.452 124 D N 0.734 121.163 120.400 0.048 0.000 2.342 124 D HA 0.335 4.975 4.640 -0.000 0.000 0.260 124 D C 0.838 177.156 176.300 0.031 0.000 1.278 124 D CA 0.245 54.262 54.000 0.030 0.000 0.910 124 D CB 0.973 41.779 40.800 0.010 0.000 1.079 124 D HN 0.466 nan 8.370 nan 0.000 0.496 125 V N 2.624 122.556 119.914 0.030 0.000 3.660 125 V HA -0.017 4.103 4.120 -0.000 0.000 0.276 125 V C 1.054 177.119 176.094 -0.049 0.000 1.317 125 V CA 0.243 62.553 62.300 0.016 0.000 1.097 125 V CB -0.496 31.369 31.823 0.070 0.000 0.863 125 V HN 0.632 nan 8.190 nan 0.000 0.438 126 S N 1.429 117.108 115.700 -0.035 0.000 2.558 126 S HA 0.332 4.802 4.470 -0.000 0.000 0.291 126 S C 1.350 175.899 174.600 -0.085 0.000 1.306 126 S CA 0.528 58.702 58.200 -0.044 0.000 1.056 126 S CB 0.555 63.739 63.200 -0.027 0.000 0.836 126 S HN 1.473 nan 8.310 nan 0.000 0.504 127 G N 1.282 110.036 108.800 -0.076 0.000 2.153 127 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.252 127 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.252 127 G C 0.552 175.364 174.900 -0.147 0.000 0.994 127 G CA 0.220 45.264 45.100 -0.094 0.000 0.698 127 G HN 1.470 nan 8.290 nan 0.000 0.521 128 V N -0.235 119.578 119.914 -0.168 0.000 2.594 128 V HA -0.033 4.087 4.120 -0.000 0.000 0.253 128 V C 1.975 178.016 176.094 -0.088 0.000 1.069 128 V CA 2.930 65.090 62.300 -0.232 0.000 1.082 128 V CB -0.069 31.662 31.823 -0.153 0.000 0.680 128 V HN 0.422 nan 8.190 nan 0.000 0.469 129 D N -0.511 119.865 120.400 -0.039 0.000 2.325 129 D HA 0.124 4.764 4.640 -0.000 0.000 0.225 129 D C 0.528 176.810 176.300 -0.031 0.000 1.096 129 D CA 0.195 54.187 54.000 -0.014 0.000 0.844 129 D CB 0.150 40.951 40.800 0.002 0.000 0.925 129 D HN 0.486 nan 8.370 nan 0.000 0.513 130 T N -0.840 113.682 114.554 -0.053 0.000 2.936 130 T HA 0.174 4.524 4.350 -0.000 0.000 0.282 130 T C 1.253 175.922 174.700 -0.052 0.000 1.003 130 T CA -0.660 61.410 62.100 -0.050 0.000 1.005 130 T CB 1.651 70.485 68.868 -0.057 0.000 1.097 130 T HN -0.104 nan 8.240 nan 0.000 0.532 131 E N 0.801 120.976 120.200 -0.041 0.000 2.058 131 E HA -0.117 4.233 4.350 -0.000 0.000 0.194 131 E C 2.266 178.836 176.600 -0.050 0.000 0.997 131 E CA 1.338 57.715 56.400 -0.038 0.000 0.801 131 E CB -0.205 29.477 29.700 -0.030 0.000 0.746 131 E HN 0.405 nan 8.360 nan 0.000 0.450 132 S N -0.557 115.110 115.700 -0.056 0.000 2.399 132 S HA 0.055 4.525 4.470 -0.000 0.000 0.231 132 S C 0.957 175.501 174.600 -0.094 0.000 1.022 132 S CA 0.706 58.867 58.200 -0.064 0.000 0.983 132 S CB -0.526 62.638 63.200 -0.059 0.000 0.803 132 S HN 0.557 nan 8.310 nan 0.000 0.480 133 G N 0.489 109.215 108.800 -0.122 0.000 2.795 133 G HA2 0.127 4.087 3.960 -0.000 0.000 0.664 133 G HA3 0.127 4.087 3.960 -0.000 0.000 0.664 133 G C -0.300 174.443 174.900 -0.262 0.000 1.381 133 G CA -0.731 44.245 45.100 -0.207 0.000 0.853 133 G HN 0.798 nan 8.290 nan 0.000 0.545 134 A N -0.360 122.176 122.820 -0.473 0.000 2.322 134 A HA 0.817 5.137 4.320 -0.000 0.000 0.269 134 A C 0.635 178.032 177.584 -0.311 0.000 1.094 134 A CA 0.792 52.567 52.037 -0.437 0.000 0.807 134 A CB 0.848 19.468 19.000 -0.633 0.000 1.047 134 A HN 1.610 nan 8.150 nan 0.000 0.487 135 T N 1.498 115.972 114.554 -0.134 0.000 2.912 135 T HA 0.331 4.681 4.350 -0.000 0.000 0.326 135 T C -0.699 174.007 174.700 0.009 0.000 1.080 135 T CA -0.175 61.898 62.100 -0.044 0.000 1.000 135 T CB 0.278 69.118 68.868 -0.047 0.000 1.008 135 T HN 0.777 nan 8.240 nan 0.000 0.473 136 c N 5.657 124.300 118.600 0.072 0.000 2.285 136 c HA 0.598 5.168 4.570 -0.000 0.000 0.335 136 c C 0.252 174.309 174.090 -0.056 0.000 1.267 136 c CA -0.791 55.560 56.329 0.037 0.000 1.762 136 c CB -0.871 41.684 42.510 0.076 0.000 2.365 136 c HN 0.846 nan 8.230 nan 0.000 0.527 137 R N 5.306 125.777 120.500 -0.048 0.000 2.255 137 R HA 0.630 4.970 4.340 -0.000 0.000 0.326 137 R C -0.880 175.356 176.300 -0.107 0.000 0.986 137 R CA -0.186 55.875 56.100 -0.065 0.000 0.847 137 R CB 1.116 31.404 30.300 -0.020 0.000 1.111 137 R HN 0.716 nan 8.270 nan 0.000 0.452 138 I N 2.805 123.265 120.570 -0.184 0.000 2.362 138 I HA 0.271 4.441 4.170 -0.000 0.000 0.289 138 I C -0.032 175.978 176.117 -0.178 0.000 0.994 138 I CA -0.497 60.636 61.300 -0.279 0.000 1.158 138 I CB 1.544 39.187 38.000 -0.595 0.000 1.315 138 I HN 0.293 nan 8.210 nan 0.000 0.451 139 K N 6.997 127.326 120.400 -0.119 0.000 2.213 139 K HA 0.674 4.994 4.320 -0.000 0.000 0.270 139 K C -1.067 175.319 176.600 -0.356 0.000 1.002 139 K CA -0.514 55.661 56.287 -0.186 0.000 0.868 139 K CB 1.553 34.004 32.500 -0.083 0.000 1.093 139 K HN 0.493 nan 8.250 nan 0.000 0.454 140 I N 2.123 122.477 120.570 -0.361 0.000 2.466 140 I HA 0.480 4.650 4.170 -0.000 0.000 0.289 140 I C 0.102 176.048 176.117 -0.285 0.000 1.026 140 I CA -0.543 60.574 61.300 -0.305 0.000 1.078 140 I CB 2.209 40.139 38.000 -0.117 0.000 1.249 140 I HN 0.724 nan 8.210 nan 0.000 0.429 141 G N 2.678 111.348 108.800 -0.216 0.000 2.645 141 G HA2 0.396 4.356 3.960 -0.000 0.000 0.292 141 G HA3 0.396 4.356 3.960 -0.000 0.000 0.292 141 G C -1.477 173.595 174.900 0.287 0.000 1.415 141 G CA -0.533 44.619 45.100 0.085 0.000 0.785 141 G HN 0.434 nan 8.290 nan 0.000 0.483 142 S N -0.526 115.358 115.700 0.307 0.000 2.549 142 S HA 0.106 4.576 4.470 -0.000 0.000 0.283 142 S C 0.872 175.696 174.600 0.373 0.000 1.320 142 S CA -0.291 58.084 58.200 0.291 0.000 1.058 142 S CB 0.274 63.632 63.200 0.262 0.000 0.882 142 S HN 0.561 nan 8.310 nan 0.000 0.498 143 W N 3.613 124.951 121.300 0.064 0.000 2.523 143 W HA -0.052 4.608 4.660 0.000 0.000 0.278 143 W C 1.494 177.988 176.519 -0.042 0.000 1.236 143 W CA 1.336 58.683 57.345 0.003 0.000 1.306 143 W CB -0.056 29.385 29.460 -0.031 0.000 1.101 143 W HN 0.917 nan 8.180 nan 0.000 0.577 144 T N -3.832 110.687 114.554 -0.058 0.000 2.975 144 T HA 0.151 4.501 4.350 -0.000 0.000 0.261 144 T C -0.055 174.626 174.700 -0.031 0.000 0.984 144 T CA -0.079 61.945 62.100 -0.126 0.000 0.911 144 T CB -0.241 68.535 68.868 -0.152 0.000 1.127 144 T HN -0.146 nan 8.240 nan 0.000 0.514 145 H N 3.068 122.247 119.070 0.182 0.000 2.519 145 H HA 0.470 5.026 4.556 -0.000 0.000 0.316 145 H C 0.341 175.686 175.328 0.029 0.000 1.065 145 H CA -1.032 55.033 56.048 0.029 0.000 1.264 145 H CB 0.678 30.452 29.762 0.020 0.000 1.413 145 H HN 0.632 nan 8.280 nan 0.000 0.465 146 H N -0.340 118.740 119.070 0.017 0.000 2.408 146 H HA 0.134 4.690 4.556 -0.000 0.000 0.352 146 H C 1.329 176.576 175.328 -0.135 0.000 1.607 146 H CA -0.115 55.701 56.048 -0.387 0.000 1.445 146 H CB 0.402 29.783 29.762 -0.635 0.000 1.664 146 H HN 0.437 nan 8.280 nan 0.000 0.605 147 S N -0.705 115.036 115.700 0.068 0.000 2.428 147 S HA -0.115 4.355 4.470 -0.000 0.000 0.230 147 S C 1.625 176.277 174.600 0.087 0.000 1.014 147 S CA 0.628 58.868 58.200 0.067 0.000 0.957 147 S CB -0.316 62.901 63.200 0.029 0.000 0.784 147 S HN 0.640 nan 8.310 nan 0.000 0.499 148 R N 0.823 121.441 120.500 0.196 0.000 2.323 148 R HA 0.187 4.527 4.340 -0.000 0.000 0.198 148 R C 1.641 177.938 176.300 -0.005 0.000 0.988 148 R CA 0.994 57.160 56.100 0.110 0.000 1.041 148 R CB -0.037 30.366 30.300 0.172 0.000 0.926 148 R HN 0.651 nan 8.270 nan 0.000 0.476 149 E N -0.347 119.789 120.200 -0.107 0.000 2.354 149 E HA 0.217 4.567 4.350 -0.000 0.000 0.203 149 E C 0.134 176.680 176.600 -0.091 0.000 0.841 149 E CA 0.272 56.560 56.400 -0.186 0.000 1.046 149 E CB 0.859 30.340 29.700 -0.364 0.000 1.040 149 E HN 0.060 nan 8.360 nan 0.000 0.504 150 I N 1.808 122.384 120.570 0.010 0.000 2.466 150 I HA 0.190 4.360 4.170 -0.000 0.000 0.289 150 I C -0.727 175.452 176.117 0.102 0.000 1.026 150 I CA -0.689 60.670 61.300 0.098 0.000 1.078 150 I CB 2.079 40.206 38.000 0.211 0.000 1.249 150 I HN -0.028 nan 8.210 nan 0.000 0.429 151 S N 5.613 121.372 115.700 0.098 0.000 2.549 151 S HA 0.787 5.257 4.470 -0.000 0.000 0.297 151 S C -0.418 174.251 174.600 0.115 0.000 1.115 151 S CA -0.780 57.479 58.200 0.097 0.000 1.059 151 S CB 2.102 65.347 63.200 0.075 0.000 1.046 151 S HN 0.458 nan 8.310 nan 0.000 0.506 152 V N -1.057 118.923 119.914 0.110 0.000 2.540 152 V HA 0.816 4.936 4.120 -0.000 0.000 0.302 152 V C -1.622 174.523 176.094 0.084 0.000 1.035 152 V CA -0.721 61.642 62.300 0.105 0.000 0.873 152 V CB 1.304 33.189 31.823 0.103 0.000 0.992 152 V HN 0.798 nan 8.190 nan 0.000 0.428 153 D N 5.050 125.498 120.400 0.081 0.000 2.601 153 D HA 0.709 5.349 4.640 -0.000 0.000 0.230 153 D C -2.892 173.445 176.300 0.061 0.000 1.106 153 D CA -1.097 52.942 54.000 0.065 0.000 0.873 153 D CB 2.736 43.574 40.800 0.063 0.000 1.515 153 D HN 0.531 nan 8.370 nan 0.000 0.468 154 P HA 0.222 nan 4.420 nan 0.000 0.276 154 P C -0.056 177.272 177.300 0.048 0.000 1.261 154 P CA -0.318 62.807 63.100 0.042 0.000 0.800 154 P CB 1.104 32.821 31.700 0.028 0.000 1.066 155 T N -0.736 113.847 114.554 0.049 0.000 3.311 155 T HA 0.109 4.459 4.350 -0.000 0.000 0.202 155 T C 0.266 174.993 174.700 0.044 0.000 0.880 155 T CA 1.026 63.158 62.100 0.053 0.000 2.029 155 T CB -0.604 68.302 68.868 0.063 0.000 1.693 155 T HN 0.546 nan 8.240 nan 0.000 0.438 156 T N 1.135 115.716 114.554 0.044 0.000 2.965 156 T HA 0.310 4.660 4.350 -0.000 0.000 0.306 156 T C -0.198 174.522 174.700 0.033 0.000 0.991 156 T CA -0.476 61.647 62.100 0.038 0.000 1.001 156 T CB 1.468 70.361 68.868 0.042 0.000 0.984 156 T HN 0.321 nan 8.240 nan 0.000 0.446 157 E N 3.569 123.783 120.200 0.023 0.000 2.505 157 E HA 0.004 4.354 4.350 -0.000 0.000 0.197 157 E C 1.533 178.140 176.600 0.011 0.000 1.111 157 E CA 0.456 56.866 56.400 0.016 0.000 0.887 157 E CB 0.003 29.710 29.700 0.011 0.000 0.913 157 E HN 0.682 nan 8.360 nan 0.000 0.517 158 N N 0.043 118.753 118.700 0.016 0.000 2.047 158 N HA -0.139 4.601 4.740 -0.000 0.000 0.193 158 N C 0.182 175.693 175.510 0.002 0.000 1.055 158 N CA 1.120 54.176 53.050 0.011 0.000 0.847 158 N CB -0.128 38.371 38.487 0.020 0.000 1.038 158 N HN 0.117 nan 8.380 nan 0.000 0.427 159 S N 0.146 115.853 115.700 0.011 0.000 2.563 159 S HA -0.068 4.402 4.470 -0.000 0.000 0.294 159 S C -0.051 174.518 174.600 -0.052 0.000 1.279 159 S CA -0.518 57.673 58.200 -0.015 0.000 1.069 159 S CB 0.074 63.293 63.200 0.031 0.000 0.828 159 S HN 0.337 nan 8.310 nan 0.000 0.497 160 D N 1.939 122.280 120.400 -0.099 0.000 2.400 160 D HA 0.106 4.746 4.640 -0.000 0.000 0.238 160 D C 0.803 177.041 176.300 -0.103 0.000 1.157 160 D CA 0.081 54.023 54.000 -0.095 0.000 0.889 160 D CB 0.614 41.349 40.800 -0.107 0.000 1.199 160 D HN 0.598 nan 8.370 nan 0.000 0.436 161 D N 0.314 120.672 120.400 -0.070 0.000 2.091 161 D HA -0.095 4.545 4.640 -0.000 0.000 0.199 161 D C 1.250 177.513 176.300 -0.062 0.000 0.980 161 D CA 0.993 54.963 54.000 -0.050 0.000 0.831 161 D CB -0.249 40.517 40.800 -0.056 0.000 0.987 161 D HN 0.224 nan 8.370 nan 0.000 0.460 162 S N 0.921 116.576 115.700 -0.076 0.000 2.851 162 S HA -0.040 4.430 4.470 -0.000 0.000 0.227 162 S C 1.439 176.015 174.600 -0.039 0.000 0.958 162 S CA 0.020 58.212 58.200 -0.014 0.000 0.990 162 S CB 0.130 63.330 63.200 -0.000 0.000 0.790 162 S HN 0.252 nan 8.310 nan 0.000 0.509 163 E N 1.237 121.322 120.200 -0.192 0.000 2.077 163 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 163 E C 0.502 176.809 176.600 -0.488 0.000 0.989 163 E CA 1.550 57.689 56.400 -0.434 0.000 0.800 163 E CB -0.066 29.208 29.700 -0.710 0.000 0.746 163 E HN 0.642 nan 8.360 nan 0.000 0.452 164 Y N -1.494 118.778 120.300 -0.048 0.000 2.500 164 Y HA 0.270 4.820 4.550 -0.000 0.000 0.246 164 Y C -0.210 175.631 175.900 -0.098 0.000 1.146 164 Y CA -1.000 57.006 58.100 -0.155 0.000 1.230 164 Y CB -0.078 38.093 38.460 -0.483 0.000 1.214 164 Y HN -0.031 nan 8.280 nan 0.000 0.526 165 F N 1.155 121.078 119.950 -0.045 0.000 2.471 165 F HA 0.294 4.821 4.527 -0.000 0.000 0.353 165 F C 0.962 176.748 175.800 -0.024 0.000 1.113 165 F CA -0.497 57.489 58.000 -0.023 0.000 1.262 165 F CB 0.767 39.761 39.000 -0.010 0.000 1.146 165 F HN -0.204 nan 8.300 nan 0.000 0.578 166 S N 4.413 119.653 115.700 -0.766 0.000 2.498 166 S HA 0.037 4.507 4.470 -0.000 0.000 0.281 166 S C 1.028 175.353 174.600 -0.459 0.000 1.265 166 S CA -0.277 57.624 58.200 -0.498 0.000 1.071 166 S CB 0.365 63.323 63.200 -0.404 0.000 0.894 166 S HN 0.802 nan 8.310 nan 0.000 0.491 167 Q N 4.024 123.593 119.800 -0.384 0.000 2.437 167 Q HA -0.113 4.227 4.340 -0.000 0.000 0.210 167 Q C 0.164 175.925 176.000 -0.399 0.000 0.972 167 Q CA 1.524 57.091 55.803 -0.393 0.000 0.903 167 Q CB -0.274 28.148 28.738 -0.527 0.000 0.967 167 Q HN 0.885 nan 8.270 nan 0.000 0.486 168 Y N 0.538 120.788 120.300 -0.084 0.000 2.457 168 Y HA 0.288 4.838 4.550 -0.000 0.000 0.263 168 Y C 1.018 176.883 175.900 -0.058 0.000 1.164 168 Y CA -0.495 57.570 58.100 -0.058 0.000 1.274 168 Y CB 0.406 38.835 38.460 -0.051 0.000 1.097 168 Y HN 0.029 nan 8.280 nan 0.000 0.523 169 S N 0.838 116.541 115.700 0.005 0.000 2.566 169 S HA 0.012 4.482 4.470 -0.000 0.000 0.280 169 S C 1.551 176.202 174.600 0.084 0.000 1.343 169 S CA -0.417 57.816 58.200 0.055 0.000 1.036 169 S CB 0.673 63.874 63.200 0.001 0.000 0.866 169 S HN 0.405 nan 8.310 nan 0.000 0.526 170 R N 1.590 122.109 120.500 0.032 0.000 2.237 170 R HA 0.005 4.345 4.340 -0.000 0.000 0.219 170 R C -0.226 175.826 176.300 -0.413 0.000 1.080 170 R CA 0.843 56.782 56.100 -0.269 0.000 0.995 170 R CB -0.180 29.787 30.300 -0.555 0.000 0.875 170 R HN 0.519 nan 8.270 nan 0.000 0.462 171 F N 0.537 120.610 119.950 0.206 0.000 2.541 171 F HA 0.274 4.801 4.527 -0.000 0.000 0.331 171 F C 0.440 176.444 175.800 0.340 0.000 1.057 171 F CA -1.206 56.953 58.000 0.266 0.000 0.975 171 F CB 1.108 40.308 39.000 0.333 0.000 1.246 171 F HN -0.101 nan 8.300 nan 0.000 0.484 172 E N 0.524 120.963 120.200 0.398 0.000 2.343 172 E HA 0.605 4.955 4.350 -0.000 0.000 0.270 172 E C -1.636 174.949 176.600 -0.025 0.000 0.895 172 E CA -0.795 55.724 56.400 0.199 0.000 0.767 172 E CB 2.475 32.256 29.700 0.134 0.000 1.248 172 E HN 0.555 nan 8.360 nan 0.000 0.440 173 I N 3.337 123.740 120.570 -0.278 0.000 2.315 173 I HA 0.108 4.278 4.170 -0.000 0.000 0.291 173 I C 0.983 177.013 176.117 -0.146 0.000 1.006 173 I CA -0.452 60.665 61.300 -0.306 0.000 1.265 173 I CB 0.950 38.626 38.000 -0.540 0.000 1.387 173 I HN 0.575 nan 8.210 nan 0.000 0.475 174 L N 4.122 125.291 121.223 -0.091 0.000 2.127 174 L HA 0.191 4.531 4.340 -0.000 0.000 0.203 174 L C 0.195 177.024 176.870 -0.069 0.000 1.080 174 L CA 0.886 55.686 54.840 -0.066 0.000 0.768 174 L CB -0.091 41.936 42.059 -0.054 0.000 0.924 174 L HN 0.605 nan 8.230 nan 0.000 0.444 175 D N -1.777 118.576 120.400 -0.079 0.000 2.706 175 D HA 0.381 5.021 4.640 -0.000 0.000 0.225 175 D C -1.509 174.750 176.300 -0.067 0.000 1.241 175 D CA -0.145 53.817 54.000 -0.063 0.000 0.784 175 D CB 2.603 43.375 40.800 -0.046 0.000 1.521 175 D HN -0.325 nan 8.370 nan 0.000 0.461 176 V N 2.276 122.166 119.914 -0.039 0.000 2.482 176 V HA 0.654 4.774 4.120 -0.000 0.000 0.295 176 V C -0.082 176.015 176.094 0.005 0.000 1.026 176 V CA -0.614 61.683 62.300 -0.005 0.000 0.856 176 V CB 1.598 33.457 31.823 0.060 0.000 1.001 176 V HN 0.727 nan 8.190 nan 0.000 0.424 177 T N 2.068 116.624 114.554 0.002 0.000 2.887 177 T HA 0.771 5.121 4.350 -0.000 0.000 0.288 177 T C -0.886 173.817 174.700 0.005 0.000 1.021 177 T CA -0.830 61.271 62.100 0.002 0.000 1.000 177 T CB 2.300 71.165 68.868 -0.006 0.000 1.034 177 T HN 0.545 nan 8.240 nan 0.000 0.467 178 Q N 1.357 121.160 119.800 0.006 0.000 2.375 178 Q HA 0.561 4.901 4.340 -0.000 0.000 0.271 178 Q C -1.152 174.852 176.000 0.005 0.000 1.074 178 Q CA -1.050 54.755 55.803 0.003 0.000 0.808 178 Q CB 3.121 31.862 28.738 0.005 0.000 1.327 178 Q HN 0.889 nan 8.270 nan 0.000 0.441 179 K N 0.084 120.486 120.400 0.004 0.000 2.523 179 K HA 0.472 4.792 4.320 -0.000 0.000 0.257 179 K C -1.348 175.262 176.600 0.016 0.000 0.932 179 K CA -1.059 55.234 56.287 0.011 0.000 0.812 179 K CB 2.336 34.842 32.500 0.009 0.000 1.326 179 K HN 0.376 nan 8.250 nan 0.000 0.433 180 K N 2.805 123.219 120.400 0.024 0.000 2.258 180 K HA 0.207 4.527 4.320 -0.000 0.000 0.284 180 K C -0.868 175.753 176.600 0.035 0.000 1.051 180 K CA -0.361 55.946 56.287 0.033 0.000 0.923 180 K CB 0.672 33.196 32.500 0.039 0.000 1.046 180 K HN 0.626 nan 8.250 nan 0.000 0.474 181 N N 1.953 120.681 118.700 0.047 0.000 2.430 181 N HA 0.172 4.912 4.740 -0.000 0.000 0.298 181 N C -1.306 174.243 175.510 0.065 0.000 1.130 181 N CA -0.680 52.400 53.050 0.050 0.000 0.894 181 N CB 1.989 40.511 38.487 0.059 0.000 1.209 181 N HN 0.495 nan 8.380 nan 0.000 0.503 182 S N 0.587 116.313 115.700 0.043 0.000 2.519 182 S HA 0.586 5.056 4.470 -0.000 0.000 0.309 182 S C -1.016 173.581 174.600 -0.005 0.000 1.100 182 S CA -0.550 57.675 58.200 0.042 0.000 1.059 182 S CB 0.502 63.717 63.200 0.025 0.000 1.008 182 S HN 0.251 nan 8.310 nan 0.000 0.478 183 V N 4.056 123.953 119.914 -0.028 0.000 2.709 183 V HA 0.517 4.637 4.120 -0.000 0.000 0.308 183 V C -0.288 175.641 176.094 -0.274 0.000 1.062 183 V CA -0.744 61.418 62.300 -0.230 0.000 0.901 183 V CB 2.301 33.822 31.823 -0.502 0.000 1.003 183 V HN 0.855 nan 8.190 nan 0.000 0.425 184 T N 4.587 118.978 114.554 -0.271 0.000 2.853 184 T HA 0.528 4.878 4.350 -0.000 0.000 0.317 184 T C -0.493 174.086 174.700 -0.201 0.000 1.059 184 T CA -0.082 61.934 62.100 -0.140 0.000 0.954 184 T CB -0.163 68.665 68.868 -0.066 0.000 0.994 184 T HN 0.394 nan 8.240 nan 0.000 0.479 185 Y N 1.266 121.608 120.300 0.069 0.000 2.281 185 Y HA 0.235 4.785 4.550 -0.000 0.000 0.337 185 Y C 2.072 177.970 175.900 -0.004 0.000 1.304 185 Y CA -0.476 57.623 58.100 -0.001 0.000 1.465 185 Y CB 0.568 38.977 38.460 -0.086 0.000 1.350 185 Y HN 0.605 nan 8.280 nan 0.000 0.575 186 S N -1.050 114.742 115.700 0.154 0.000 2.458 186 S HA -0.120 4.350 4.470 -0.000 0.000 0.223 186 S C 1.864 176.492 174.600 0.046 0.000 1.019 186 S CA 0.484 58.727 58.200 0.071 0.000 0.937 186 S CB -1.109 62.118 63.200 0.046 0.000 0.788 186 S HN 0.893 nan 8.310 nan 0.000 0.511 187 C N 1.715 121.032 119.300 0.029 0.000 2.413 187 C HA 0.179 4.639 4.460 -0.000 0.000 0.277 187 C C 1.487 176.484 174.990 0.012 0.000 1.228 187 C CA -0.497 58.513 59.018 -0.014 0.000 1.731 187 C CB -1.967 25.719 27.740 -0.089 0.000 2.042 187 C HN 0.654 nan 8.230 nan 0.000 0.468 188 C N 1.086 120.420 119.300 0.057 0.000 2.470 188 C HA 0.611 5.071 4.460 -0.000 0.000 0.341 188 C C -0.987 174.079 174.990 0.128 0.000 1.190 188 C CA -0.658 58.428 59.018 0.113 0.000 1.904 188 C CB 1.033 28.887 27.740 0.190 0.000 2.354 188 C HN 0.462 nan 8.230 nan 0.000 0.509 189 P HA 0.128 nan 4.420 nan 0.000 0.252 189 P C 0.025 177.300 177.300 -0.042 0.000 1.218 189 P CA 0.963 64.069 63.100 0.010 0.000 0.807 189 P CB 0.497 32.184 31.700 -0.021 0.000 1.072 190 E N 0.003 120.163 120.200 -0.067 0.000 2.249 190 E HA 0.564 4.914 4.350 -0.000 0.000 0.263 190 E C -0.373 176.114 176.600 -0.188 0.000 0.950 190 E CA -1.139 55.112 56.400 -0.248 0.000 0.827 190 E CB 1.943 31.265 29.700 -0.630 0.000 1.220 190 E HN -0.090 nan 8.360 nan 0.000 0.411 191 A N 1.470 124.168 122.820 -0.202 0.000 2.450 191 A HA 0.344 4.664 4.320 -0.000 0.000 0.255 191 A C -1.076 176.368 177.584 -0.232 0.000 1.096 191 A CA -0.007 51.967 52.037 -0.105 0.000 0.778 191 A CB -0.230 18.733 19.000 -0.060 0.000 1.031 191 A HN 0.440 nan 8.150 nan 0.000 0.494 192 Y N 0.960 121.347 120.300 0.144 0.000 2.341 192 Y HA 0.374 4.924 4.550 -0.000 0.000 0.337 192 Y C 0.610 176.635 175.900 0.209 0.000 1.014 192 Y CA -0.401 57.834 58.100 0.225 0.000 1.111 192 Y CB 1.375 40.032 38.460 0.328 0.000 1.194 192 Y HN 0.702 nan 8.280 nan 0.000 0.462 193 E N 2.549 122.925 120.200 0.292 0.000 2.249 193 E HA 0.266 4.616 4.350 -0.000 0.000 0.280 193 E C -1.169 175.573 176.600 0.237 0.000 1.016 193 E CA -0.574 55.953 56.400 0.211 0.000 0.830 193 E CB 0.964 30.748 29.700 0.140 0.000 1.081 193 E HN 0.693 nan 8.360 nan 0.000 0.395 194 D N -0.231 120.271 120.400 0.172 0.000 2.523 194 D HA 0.387 5.027 4.640 -0.000 0.000 0.236 194 D C -1.225 175.094 176.300 0.031 0.000 1.094 194 D CA -0.788 53.260 54.000 0.080 0.000 0.942 194 D CB 1.205 42.018 40.800 0.021 0.000 1.447 194 D HN 0.094 nan 8.370 nan 0.000 0.479 195 V N 0.574 120.476 119.914 -0.021 0.000 2.370 195 V HA 0.321 4.441 4.120 -0.000 0.000 0.283 195 V C -0.173 175.886 176.094 -0.059 0.000 1.023 195 V CA -0.680 61.607 62.300 -0.022 0.000 0.857 195 V CB 1.082 32.896 31.823 -0.014 0.000 0.985 195 V HN 0.623 nan 8.190 nan 0.000 0.443 196 E N 3.934 124.114 120.200 -0.032 0.000 2.115 196 E HA 0.469 4.819 4.350 -0.000 0.000 0.282 196 E C -1.304 175.272 176.600 -0.040 0.000 0.987 196 E CA -0.438 55.939 56.400 -0.038 0.000 0.797 196 E CB 1.560 31.256 29.700 -0.007 0.000 1.086 196 E HN 0.514 nan 8.360 nan 0.000 0.397 197 V N 4.033 123.907 119.914 -0.066 0.000 2.328 197 V HA 0.195 4.315 4.120 -0.000 0.000 0.278 197 V C -0.230 175.841 176.094 -0.040 0.000 1.021 197 V CA -0.648 61.625 62.300 -0.045 0.000 0.838 197 V CB 1.385 33.167 31.823 -0.068 0.000 0.999 197 V HN 0.594 nan 8.190 nan 0.000 0.447 198 S N 5.938 121.624 115.700 -0.023 0.000 2.404 198 S HA 0.449 4.919 4.470 -0.000 0.000 0.309 198 S C -0.349 174.216 174.600 -0.058 0.000 1.076 198 S CA -0.326 57.851 58.200 -0.038 0.000 1.095 198 S CB 0.762 63.946 63.200 -0.027 0.000 0.972 198 S HN 0.569 nan 8.310 nan 0.000 0.484 199 L N 5.215 126.366 121.223 -0.120 0.000 2.270 199 L HA 0.348 4.688 4.340 -0.000 0.000 0.286 199 L C 0.045 176.892 176.870 -0.040 0.000 1.059 199 L CA -0.052 54.648 54.840 -0.234 0.000 0.839 199 L CB 0.069 41.762 42.059 -0.609 0.000 1.221 199 L HN 0.597 nan 8.230 nan 0.000 0.431 200 N N 5.312 123.987 118.700 -0.041 0.000 2.406 200 N HA 0.362 5.102 4.740 -0.000 0.000 0.251 200 N C -1.192 174.333 175.510 0.026 0.000 1.069 200 N CA -0.339 52.701 53.050 -0.016 0.000 0.947 200 N CB 0.477 38.931 38.487 -0.055 0.000 1.111 200 N HN 0.491 nan 8.380 nan 0.000 0.497 201 F N 1.851 121.694 119.950 -0.179 0.000 2.692 201 F HA 0.682 5.209 4.527 -0.000 0.000 0.320 201 F C -1.002 174.771 175.800 -0.045 0.000 1.123 201 F CA -1.255 56.652 58.000 -0.155 0.000 0.961 201 F CB 1.083 39.941 39.000 -0.235 0.000 1.383 201 F HN 0.397 nan 8.300 nan 0.000 0.483 202 R N 0.921 121.456 120.500 0.058 0.000 2.716 202 R HA 0.487 4.827 4.340 -0.000 0.000 0.271 202 R C -1.916 174.578 176.300 0.322 0.000 1.028 202 R CA -1.199 54.916 56.100 0.026 0.000 0.883 202 R CB 1.582 31.855 30.300 -0.046 0.000 1.250 202 R HN 0.769 nan 8.270 nan 0.000 0.465 203 K N 1.885 122.430 120.400 0.241 0.000 2.401 203 K HA 0.117 4.437 4.320 -0.000 0.000 0.278 203 K C -0.620 175.967 176.600 -0.022 0.000 1.018 203 K CA 0.019 56.317 56.287 0.018 0.000 0.981 203 K CB 0.752 33.228 32.500 -0.040 0.000 0.933 203 K HN 0.460 nan 8.250 nan 0.000 0.477 204 K N 1.341 121.696 120.400 -0.075 0.000 2.319 204 K HA 0.280 4.600 4.320 -0.000 0.000 0.265 204 K C 0.127 176.703 176.600 -0.040 0.000 1.000 204 K CA 0.208 56.475 56.287 -0.032 0.000 0.943 204 K CB 1.119 33.601 32.500 -0.031 0.000 0.950 204 K HN 0.792 nan 8.250 nan 0.000 0.485 205 G N 0.000 108.788 108.800 -0.020 0.000 5.446 205 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 205 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 205 G CA 0.000 45.089 45.100 -0.019 0.000 0.502 205 G HN 0.000 nan 8.290 nan 0.000 0.925