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 1jmv_1_B DATA FIRST_RESID 1 DATA SEQUENCE MYKHILVAVD LSEESPILLK KAVGIAKRHD AKLSIIHVDV NFSDLYTGLI DATA SEQUENCE DVNMSXXQDR ISTETQKALL DLAESVDYPI SEKLSGSGDL GQVLSDAIEQ DATA SEQUENCE YDVDLLVTGH HQDFWSKLMS STRQVMNTIK IDMLVVPLR 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 0.000 176.333 176.300 0.055 0.000 1.140 1 M CA 0.000 55.333 55.300 0.054 0.000 0.988 1 M CB 0.000 32.660 32.600 0.100 0.000 1.302 2 Y N 1.415 121.871 120.300 0.261 0.000 2.411 2 Y HA 0.173 0.351 4.550 -7.286 0.000 0.333 2 Y C 1.542 177.500 175.900 0.097 0.000 1.186 2 Y CA 0.032 58.146 58.100 0.024 0.000 1.381 2 Y CB 0.793 39.110 38.460 -0.239 0.000 1.273 2 Y HN 0.441 nan 8.280 nan 0.000 0.546 3 K N 0.840 121.403 120.400 0.272 0.000 2.370 3 K HA 0.067 0.011 4.320 -7.293 0.000 0.194 3 K C -0.286 176.455 176.600 0.236 0.000 1.070 3 K CA 0.492 56.904 56.287 0.208 0.000 0.998 3 K CB 0.565 33.162 32.500 0.161 0.000 0.911 3 K HN 0.735 nan 8.250 nan 0.000 0.533 4 H N -0.238 118.892 119.070 0.100 0.000 3.240 4 H HA 0.340 0.523 4.556 -7.287 0.000 0.329 4 H C -1.328 173.993 175.328 -0.013 0.000 1.024 4 H CA -0.416 55.666 56.048 0.056 0.000 1.487 4 H CB 0.846 30.648 29.762 0.067 0.000 1.909 4 H HN -0.126 nan 8.280 nan 0.000 0.465 5 I N 5.280 125.914 120.570 0.107 0.000 2.385 5 I HA 0.162 -0.044 4.170 -7.293 0.000 0.294 5 I C -0.771 175.253 176.117 -0.156 0.000 0.988 5 I CA -0.840 60.386 61.300 -0.122 0.000 1.265 5 I CB 1.662 39.581 38.000 -0.135 0.000 1.388 5 I HN 0.334 nan 8.210 nan 0.000 0.480 6 L N 7.982 129.068 121.223 -0.228 0.000 2.349 6 L HA 0.548 0.512 4.340 -7.293 0.000 0.278 6 L C -0.835 175.946 176.870 -0.148 0.000 0.996 6 L CA -0.411 54.308 54.840 -0.202 0.000 0.825 6 L CB 1.667 43.583 42.059 -0.238 0.000 1.243 6 L HN 0.281 nan 8.230 nan 0.000 0.412 7 V N 4.710 124.553 119.914 -0.119 0.000 2.398 7 V HA 0.771 0.516 4.120 -7.293 0.000 0.286 7 V C 0.438 176.460 176.094 -0.119 0.000 1.026 7 V CA -0.507 61.723 62.300 -0.118 0.000 0.868 7 V CB 1.133 32.894 31.823 -0.103 0.000 0.982 7 V HN 0.928 nan 8.190 nan 0.000 0.443 8 A N 5.322 128.054 122.820 -0.148 0.000 2.274 8 A HA 0.819 0.764 4.320 -7.293 0.000 0.309 8 A C -0.233 177.177 177.584 -0.289 0.000 1.226 8 A CA -0.399 51.536 52.037 -0.170 0.000 0.853 8 A CB 0.950 19.885 19.000 -0.108 0.000 1.146 8 A HN 1.399 nan 8.150 nan 0.000 0.518 9 V N 0.267 120.054 119.914 -0.211 0.000 3.040 9 V HA 0.751 0.495 4.120 -7.293 0.000 0.312 9 V C -0.317 175.702 176.094 -0.125 0.000 1.115 9 V CA -0.464 61.717 62.300 -0.198 0.000 0.998 9 V CB 2.310 34.076 31.823 -0.095 0.000 1.042 9 V HN 0.791 nan 8.190 nan 0.000 0.433 10 D N 1.388 121.740 120.400 -0.079 0.000 2.440 10 D HA 0.217 0.481 4.640 -7.293 0.000 0.216 10 D C 0.691 177.075 176.300 0.140 0.000 1.150 10 D CA -0.258 53.769 54.000 0.045 0.000 0.832 10 D CB -0.130 40.708 40.800 0.063 0.000 0.992 10 D HN 0.737 nan 8.370 nan 0.000 0.502 11 L N 0.606 121.886 121.223 0.095 0.000 3.601 11 L HA -0.221 -0.256 4.340 -7.293 0.000 0.469 11 L C 0.048 176.954 176.870 0.059 0.000 1.294 11 L CA 0.449 55.328 54.840 0.066 0.000 0.829 11 L CB -2.443 39.650 42.059 0.056 0.000 1.628 11 L HN 0.370 nan 8.230 nan 0.000 0.868 12 S N -2.723 113.018 115.700 0.069 0.000 2.801 12 S HA 0.494 0.589 4.470 -7.293 0.000 0.312 12 S C 0.868 175.507 174.600 0.066 0.000 1.112 12 S CA -0.581 57.673 58.200 0.089 0.000 0.943 12 S CB 1.608 64.918 63.200 0.183 0.000 1.269 12 S HN 0.276 nan 8.310 nan 0.000 0.558 13 E N 0.424 120.669 120.200 0.075 0.000 2.204 13 E HA -0.155 -0.180 4.350 -7.293 0.000 0.195 13 E C 1.752 178.375 176.600 0.038 0.000 0.990 13 E CA 0.931 57.360 56.400 0.048 0.000 0.821 13 E CB -0.101 29.627 29.700 0.046 0.000 0.750 13 E HN 0.754 nan 8.360 nan 0.000 0.477 14 E N 0.622 120.860 120.200 0.063 0.000 2.110 14 E HA -0.160 -0.186 4.350 -7.293 0.000 0.193 14 E C 1.841 178.401 176.600 -0.066 0.000 0.988 14 E CA 1.020 57.408 56.400 -0.020 0.000 0.804 14 E CB 0.153 29.763 29.700 -0.150 0.000 0.745 14 E HN 0.055 nan 8.360 nan 0.000 0.458 15 S N 1.168 116.837 115.700 -0.052 0.000 2.359 15 S HA -0.114 -0.020 4.470 -7.293 0.000 0.224 15 S C -0.933 173.636 174.600 -0.050 0.000 1.035 15 S CA 1.548 59.709 58.200 -0.065 0.000 1.018 15 S CB -1.055 62.121 63.200 -0.041 0.000 0.876 15 S HN 0.348 nan 8.310 nan 0.000 0.448 16 P HA 0.001 nan 4.420 nan 0.000 0.217 16 P C 1.220 178.503 177.300 -0.029 0.000 1.150 16 P CA 0.885 63.971 63.100 -0.023 0.000 0.832 16 P CB -0.117 31.576 31.700 -0.012 0.000 0.787 17 I N -1.698 118.853 120.570 -0.032 0.000 2.286 17 I HA -0.186 -0.391 4.170 -7.293 0.000 0.245 17 I C 2.195 178.284 176.117 -0.047 0.000 1.104 17 I CA 0.893 62.173 61.300 -0.034 0.000 1.397 17 I CB -0.656 37.324 38.000 -0.032 0.000 1.072 17 I HN -0.089 nan 8.210 nan 0.000 0.417 18 L N 0.582 121.766 121.223 -0.065 0.000 2.046 18 L HA -0.193 -0.229 4.340 -7.293 0.000 0.208 18 L C 2.249 179.075 176.870 -0.072 0.000 1.077 18 L CA 1.699 56.492 54.840 -0.079 0.000 0.747 18 L CB -0.570 41.421 42.059 -0.114 0.000 0.896 18 L HN 0.170 nan 8.230 nan 0.000 0.432 19 L N -0.773 120.412 121.223 -0.064 0.000 2.093 19 L HA -0.157 -0.192 4.340 -7.293 0.000 0.208 19 L C 2.404 179.242 176.870 -0.053 0.000 1.085 19 L CA 1.691 56.497 54.840 -0.057 0.000 0.755 19 L CB -0.766 41.270 42.059 -0.039 0.000 0.904 19 L HN 0.141 nan 8.230 nan 0.000 0.435 20 K N 0.040 120.415 120.400 -0.041 0.000 2.057 20 K HA -0.230 -0.285 4.320 -7.293 0.000 0.207 20 K C 2.163 178.734 176.600 -0.048 0.000 1.049 20 K CA 1.532 57.798 56.287 -0.036 0.000 0.931 20 K CB -0.265 32.221 32.500 -0.023 0.000 0.714 20 K HN 0.407 nan 8.250 nan 0.000 0.440 21 K N 0.665 121.036 120.400 -0.048 0.000 2.057 21 K HA -0.082 -0.137 4.320 -7.293 0.000 0.207 21 K C 2.029 178.590 176.600 -0.064 0.000 1.049 21 K CA 1.225 57.484 56.287 -0.047 0.000 0.931 21 K CB -0.055 32.420 32.500 -0.041 0.000 0.714 21 K HN 0.070 nan 8.250 nan 0.000 0.440 22 A N 0.565 123.335 122.820 -0.084 0.000 1.969 22 A HA -0.074 -0.130 4.320 -7.293 0.000 0.218 22 A C 2.180 179.665 177.584 -0.165 0.000 1.169 22 A CA 1.321 53.290 52.037 -0.113 0.000 0.635 22 A CB -0.481 18.451 19.000 -0.114 0.000 0.810 22 A HN 0.171 nan 8.150 nan 0.000 0.445 23 V N -0.005 119.799 119.914 -0.183 0.000 2.343 23 V HA -0.207 -0.462 4.120 -7.293 0.000 0.247 23 V C 2.810 178.744 176.094 -0.267 0.000 1.051 23 V CA 1.964 64.072 62.300 -0.321 0.000 1.036 23 V CB -1.404 30.311 31.823 -0.180 0.000 0.654 23 V HN 0.609 nan 8.190 nan 0.000 0.451 24 G N -0.105 108.620 108.800 -0.125 0.000 2.440 24 G HA2 -0.236 -0.652 3.960 -7.293 0.000 0.218 24 G HA3 -0.236 -0.652 3.960 -7.293 0.000 0.218 24 G C 1.566 176.448 174.900 -0.030 0.000 1.154 24 G CA 1.139 46.202 45.100 -0.061 0.000 0.767 24 G HN 0.502 nan 8.290 nan 0.000 0.552 25 I N 1.318 121.875 120.570 -0.022 0.000 2.252 25 I HA -0.135 -0.340 4.170 -7.293 0.000 0.245 25 I C 3.285 179.469 176.117 0.111 0.000 1.102 25 I CA 0.894 62.243 61.300 0.082 0.000 1.385 25 I CB -0.223 37.788 38.000 0.018 0.000 1.064 25 I HN 0.241 nan 8.210 nan 0.000 0.414 26 A N 0.940 123.705 122.820 -0.092 0.000 1.902 26 A HA -0.227 -0.283 4.320 -7.293 0.000 0.217 26 A C 2.303 179.862 177.584 -0.041 0.000 1.181 26 A CA 1.664 53.620 52.037 -0.135 0.000 0.623 26 A CB -0.447 18.242 19.000 -0.518 0.000 0.818 26 A HN 0.328 nan 8.150 nan 0.000 0.443 27 K N -0.679 119.650 120.400 -0.119 0.000 2.147 27 K HA -0.088 -0.143 4.320 -7.293 0.000 0.205 27 K C 2.228 178.882 176.600 0.090 0.000 1.049 27 K CA 1.309 57.637 56.287 0.069 0.000 0.936 27 K CB -0.144 32.388 32.500 0.054 0.000 0.722 27 K HN 0.404 nan 8.250 nan 0.000 0.446 28 R N -0.290 120.255 120.500 0.075 0.000 2.119 28 R HA -0.017 -0.053 4.340 -7.293 0.000 0.222 28 R C 1.660 177.922 176.300 -0.065 0.000 1.088 28 R CA 0.854 56.960 56.100 0.009 0.000 0.984 28 R CB -0.027 30.270 30.300 -0.004 0.000 0.884 28 R HN 0.379 nan 8.270 nan 0.000 0.447 29 H N 0.161 119.271 119.070 0.066 0.000 2.551 29 H HA 0.062 0.244 4.556 -7.289 0.000 0.271 29 H C -0.288 175.097 175.328 0.095 0.000 0.984 29 H CA 0.048 56.144 56.048 0.081 0.000 1.164 29 H CB 0.476 30.325 29.762 0.145 0.000 1.437 29 H HN 0.119 nan 8.280 nan 0.000 0.550 30 D N 0.870 121.390 120.400 0.201 0.000 2.689 30 D HA -0.136 0.128 4.640 -7.293 0.000 0.237 30 D C 0.143 176.573 176.300 0.217 0.000 1.148 30 D CA 0.715 54.832 54.000 0.195 0.000 0.656 30 D CB -1.042 39.831 40.800 0.120 0.000 1.050 30 D HN 0.457 nan 8.370 nan 0.000 0.426 31 A N 0.259 123.236 122.820 0.261 0.000 2.294 31 A HA 0.541 0.486 4.320 -7.293 0.000 0.330 31 A C 0.624 178.366 177.584 0.263 0.000 1.133 31 A CA -0.577 51.600 52.037 0.233 0.000 0.836 31 A CB 1.370 20.503 19.000 0.221 0.000 1.190 31 A HN 0.056 nan 8.150 nan 0.000 0.492 32 K N -0.427 120.081 120.400 0.180 0.000 2.202 32 K HA 0.422 0.367 4.320 -7.293 0.000 0.264 32 K C -1.276 175.484 176.600 0.267 0.000 1.010 32 K CA -0.215 56.148 56.287 0.127 0.000 0.940 32 K CB 0.778 33.143 32.500 -0.226 0.000 0.983 32 K HN 0.425 nan 8.250 nan 0.000 0.475 33 L N 0.776 122.161 121.223 0.271 0.000 2.409 33 L HA 0.360 0.324 4.340 -7.293 0.000 0.272 33 L C -1.182 175.800 176.870 0.188 0.000 0.980 33 L CA 0.099 55.070 54.840 0.220 0.000 0.826 33 L CB 2.102 44.258 42.059 0.161 0.000 1.268 33 L HN 0.528 nan 8.230 nan 0.000 0.407 34 S N 4.439 120.226 115.700 0.144 0.000 2.634 34 S HA 0.787 0.882 4.470 -7.293 0.000 0.296 34 S C -0.892 173.692 174.600 -0.026 0.000 1.104 34 S CA -0.548 57.690 58.200 0.065 0.000 0.920 34 S CB 1.838 65.086 63.200 0.081 0.000 1.111 34 S HN 0.508 nan 8.310 nan 0.000 0.493 35 I N 1.719 122.261 120.570 -0.046 0.000 2.647 35 I HA 0.555 0.350 4.170 -7.293 0.000 0.295 35 I C -1.146 174.937 176.117 -0.058 0.000 1.078 35 I CA -0.581 60.688 61.300 -0.052 0.000 1.048 35 I CB 1.912 39.894 38.000 -0.029 0.000 1.239 35 I HN 0.498 nan 8.210 nan 0.000 0.421 36 I N 4.958 125.496 120.570 -0.054 0.000 2.468 36 I HA 0.329 0.124 4.170 -7.293 0.000 0.285 36 I C -0.773 175.340 176.117 -0.007 0.000 1.039 36 I CA -0.475 60.805 61.300 -0.034 0.000 1.074 36 I CB 1.175 39.143 38.000 -0.053 0.000 1.228 36 I HN 0.678 nan 8.210 nan 0.000 0.436 37 H N 6.866 125.909 119.070 -0.046 0.000 2.722 37 H HA 0.464 0.650 4.556 -7.282 0.000 0.328 37 H C -1.537 173.780 175.328 -0.018 0.000 1.067 37 H CA -0.035 55.991 56.048 -0.037 0.000 1.447 37 H CB 1.137 30.880 29.762 -0.031 0.000 1.469 37 H HN 0.315 nan 8.280 nan 0.000 0.544 38 V N 6.254 125.799 119.914 -0.616 0.000 2.384 38 V HA 0.107 -0.149 4.120 -7.293 0.000 0.287 38 V C -0.094 175.623 176.094 -0.627 0.000 1.020 38 V CA -0.852 61.173 62.300 -0.458 0.000 0.850 38 V CB 1.347 33.133 31.823 -0.062 0.000 0.987 38 V HN 0.896 nan 8.190 nan 0.000 0.436 39 D N 4.034 124.150 120.400 -0.473 0.000 2.295 39 D HA 0.148 0.412 4.640 -7.293 0.000 0.248 39 D C 0.703 176.876 176.300 -0.212 0.000 1.154 39 D CA -0.211 53.642 54.000 -0.244 0.000 0.857 39 D CB 2.056 42.800 40.800 -0.094 0.000 1.117 39 D HN 0.431 nan 8.370 nan 0.000 0.468 40 V N 1.983 121.789 119.914 -0.180 0.000 3.514 40 V HA 0.209 -0.046 4.120 -7.293 0.000 0.301 40 V C 0.724 176.561 176.094 -0.428 0.000 1.346 40 V CA -0.819 61.312 62.300 -0.281 0.000 1.156 40 V CB -0.615 31.113 31.823 -0.159 0.000 1.029 40 V HN 0.410 nan 8.190 nan 0.000 0.428 41 N N 1.036 119.567 118.700 -0.282 0.000 2.513 41 N HA 0.196 0.561 4.740 -7.293 0.000 0.268 41 N C 0.076 175.394 175.510 -0.321 0.000 1.180 41 N CA -0.117 52.806 53.050 -0.211 0.000 0.948 41 N CB 0.965 39.414 38.487 -0.064 0.000 1.083 41 N HN 0.365 nan 8.380 nan 0.000 0.455 42 F N 0.607 120.555 119.950 -0.003 0.000 2.804 42 F HA 0.070 0.216 4.527 -7.301 0.000 0.303 42 F C 1.731 177.527 175.800 -0.006 0.000 1.154 42 F CA -0.165 57.829 58.000 -0.009 0.000 1.401 42 F CB -0.095 38.900 39.000 -0.009 0.000 1.106 42 F HN 0.318 nan 8.300 nan 0.000 0.568 43 S N 1.044 116.800 115.700 0.095 0.000 2.562 43 S HA -0.014 0.080 4.470 -7.293 0.000 0.281 43 S C 0.703 175.329 174.600 0.042 0.000 1.333 43 S CA -0.432 57.807 58.200 0.065 0.000 1.052 43 S CB 0.405 63.628 63.200 0.039 0.000 0.884 43 S HN 0.423 nan 8.310 nan 0.000 0.506 44 D N 2.005 122.430 120.400 0.042 0.000 2.463 44 D HA 0.217 0.482 4.640 -7.293 0.000 0.224 44 D C 0.501 176.812 176.300 0.018 0.000 1.174 44 D CA -0.211 53.806 54.000 0.028 0.000 0.829 44 D CB -0.692 40.128 40.800 0.034 0.000 0.993 44 D HN 0.469 nan 8.370 nan 0.000 0.497 45 L N -0.026 121.207 121.223 0.017 0.000 2.313 45 L HA 0.567 0.532 4.340 -7.293 0.000 0.282 45 L C 1.149 178.025 176.870 0.011 0.000 1.092 45 L CA -0.461 54.387 54.840 0.014 0.000 0.831 45 L CB -1.732 40.337 42.059 0.015 0.000 1.159 45 L HN 0.788 nan 8.230 nan 0.000 0.442 46 Y N 1.106 121.411 120.300 0.010 0.000 3.037 46 Y HA -0.050 0.125 4.550 -7.293 0.000 0.204 46 Y C 1.097 177.002 175.900 0.007 0.000 1.275 46 Y CA 1.062 59.168 58.100 0.009 0.000 1.066 46 Y CB -2.276 36.190 38.460 0.010 0.000 1.305 46 Y HN 2.109 nan 8.280 nan 0.000 0.499 47 T N -0.713 113.843 114.554 0.004 0.000 2.847 47 T HA 0.921 0.896 4.350 -7.293 0.000 0.279 47 T C 0.909 175.609 174.700 -0.000 0.000 0.984 47 T CA 0.191 62.289 62.100 -0.002 0.000 0.988 47 T CB 1.671 70.534 68.868 -0.008 0.000 1.040 47 T HN 2.940 nan 8.240 nan 0.000 0.528 48 G N -0.243 108.554 108.800 -0.005 0.000 2.346 48 G HA2 0.322 -0.093 3.960 -7.293 0.000 0.294 48 G HA3 0.322 -0.093 3.960 -7.293 0.000 0.294 48 G C -1.913 172.991 174.900 0.007 0.000 1.294 48 G CA -0.579 44.522 45.100 0.001 0.000 0.962 48 G HN 1.068 nan 8.290 nan 0.000 0.508 49 L N 0.514 121.748 121.223 0.019 0.000 2.282 49 L HA 0.868 0.832 4.340 -7.293 0.000 0.288 49 L C -0.158 176.744 176.870 0.053 0.000 1.033 49 L CA -0.751 54.112 54.840 0.038 0.000 0.807 49 L CB 0.796 42.888 42.059 0.056 0.000 1.209 49 L HN 0.536 nan 8.230 nan 0.000 0.423 50 I N 3.807 124.410 120.570 0.054 0.000 2.569 50 I HA 0.309 0.104 4.170 -7.293 0.000 0.296 50 I C -1.074 175.078 176.117 0.059 0.000 1.028 50 I CA -0.776 60.557 61.300 0.056 0.000 1.082 50 I CB 2.122 40.147 38.000 0.043 0.000 1.264 50 I HN 0.546 nan 8.210 nan 0.000 0.429 51 D N 5.239 125.680 120.400 0.067 0.000 2.412 51 D HA 0.190 0.454 4.640 -7.293 0.000 0.224 51 D C 0.691 177.009 176.300 0.030 0.000 1.093 51 D CA -0.377 53.655 54.000 0.052 0.000 0.850 51 D CB 1.745 42.604 40.800 0.097 0.000 1.046 51 D HN 0.230 nan 8.370 nan 0.000 0.507 52 V N 4.064 123.986 119.914 0.012 0.000 2.720 52 V HA -0.152 -0.408 4.120 -7.293 0.000 0.256 52 V C 1.736 177.833 176.094 0.004 0.000 1.082 52 V CA 1.179 63.483 62.300 0.006 0.000 1.101 52 V CB -0.506 31.314 31.823 -0.004 0.000 0.693 52 V HN 0.619 nan 8.190 nan 0.000 0.479 53 N N -0.232 118.472 118.700 0.006 0.000 2.353 53 N HA 0.132 0.497 4.740 -7.293 0.000 0.185 53 N C 0.778 176.296 175.510 0.015 0.000 1.098 53 N CA 1.116 54.170 53.050 0.006 0.000 0.872 53 N CB 0.902 39.391 38.487 0.003 0.000 0.970 53 N HN 0.578 nan 8.380 nan 0.000 0.467 54 M N -0.340 119.274 119.600 0.023 0.000 3.402 54 M HA 0.549 0.654 4.480 -7.293 0.000 0.372 54 M C 0.611 176.928 176.300 0.028 0.000 1.610 54 M CA -0.582 54.735 55.300 0.029 0.000 0.650 54 M CB -0.753 31.873 32.600 0.044 0.000 1.421 54 M HN 0.058 nan 8.290 nan 0.000 0.493 59 D N -0.323 120.081 120.400 0.006 0.000 2.350 59 D HA 0.009 0.273 4.640 -7.293 0.000 0.216 59 D C 1.695 178.000 176.300 0.008 0.000 0.968 59 D CA 1.669 55.672 54.000 0.005 0.000 0.894 59 D CB -0.206 40.596 40.800 0.005 0.000 0.909 59 D HN 0.608 nan 8.370 nan 0.000 0.520 60 R N -0.585 119.923 120.500 0.013 0.000 2.120 60 R HA 0.056 0.020 4.340 -7.293 0.000 0.234 60 R C 0.718 177.033 176.300 0.024 0.000 1.123 60 R CA 0.444 56.555 56.100 0.018 0.000 0.975 60 R CB -0.602 29.710 30.300 0.020 0.000 0.866 60 R HN 0.452 nan 8.270 nan 0.000 0.446 61 I N 1.168 121.748 120.570 0.018 0.000 2.396 61 I HA 0.230 0.025 4.170 -7.293 0.000 0.292 61 I C -0.449 175.661 176.117 -0.012 0.000 0.999 61 I CA -0.238 61.066 61.300 0.006 0.000 1.310 61 I CB 1.447 39.448 38.000 0.002 0.000 1.404 61 I HN 0.345 nan 8.210 nan 0.000 0.496 62 S N 3.151 118.833 115.700 -0.030 0.000 2.722 62 S HA 0.358 0.453 4.470 -7.293 0.000 0.292 62 S C 1.213 175.790 174.600 -0.039 0.000 1.135 62 S CA 0.082 58.265 58.200 -0.028 0.000 1.003 62 S CB 1.155 64.339 63.200 -0.026 0.000 1.067 62 S HN 0.787 nan 8.310 nan 0.000 0.546 63 T N -2.426 112.111 114.554 -0.028 0.000 2.788 63 T HA -0.068 -0.093 4.350 -7.293 0.000 0.268 63 T C 1.896 176.572 174.700 -0.040 0.000 1.044 63 T CA 1.690 63.772 62.100 -0.029 0.000 1.139 63 T CB -1.447 67.409 68.868 -0.020 0.000 0.867 63 T HN 0.901 nan 8.240 nan 0.000 0.454 64 E N 1.977 122.153 120.200 -0.040 0.000 2.031 64 E HA -0.135 -0.160 4.350 -7.293 0.000 0.193 64 E C 2.441 178.996 176.600 -0.075 0.000 0.994 64 E CA 2.264 58.636 56.400 -0.046 0.000 0.800 64 E CB -1.803 27.875 29.700 -0.035 0.000 0.752 64 E HN 0.931 nan 8.360 nan 0.000 0.447 65 T N -1.712 112.777 114.554 -0.109 0.000 2.821 65 T HA -0.213 -0.238 4.350 -7.293 0.000 0.267 65 T C 2.159 176.749 174.700 -0.183 0.000 1.046 65 T CA 1.590 63.569 62.100 -0.203 0.000 1.139 65 T CB -0.191 68.478 68.868 -0.333 0.000 0.871 65 T HN 0.475 nan 8.240 nan 0.000 0.454 66 Q N 1.327 121.055 119.800 -0.120 0.000 2.077 66 Q HA -0.235 -0.270 4.340 -7.293 0.000 0.206 66 Q C 2.486 178.445 176.000 -0.068 0.000 0.989 66 Q CA 1.883 57.635 55.803 -0.085 0.000 0.853 66 Q CB -0.258 28.449 28.738 -0.052 0.000 0.907 66 Q HN 0.667 nan 8.270 nan 0.000 0.418 67 K N -0.356 120.010 120.400 -0.058 0.000 2.026 67 K HA -0.142 -0.198 4.320 -7.293 0.000 0.208 67 K C 1.999 178.571 176.600 -0.048 0.000 1.048 67 K CA 1.172 57.433 56.287 -0.043 0.000 0.929 67 K CB -0.248 32.231 32.500 -0.034 0.000 0.713 67 K HN 0.257 nan 8.250 nan 0.000 0.439 68 A N 1.449 124.231 122.820 -0.063 0.000 1.940 68 A HA -0.166 -0.222 4.320 -7.293 0.000 0.219 68 A C 2.048 179.597 177.584 -0.057 0.000 1.176 68 A CA 1.428 53.430 52.037 -0.058 0.000 0.631 68 A CB -0.556 18.402 19.000 -0.070 0.000 0.814 68 A HN 0.415 nan 8.150 nan 0.000 0.446 69 L N -0.417 120.758 121.223 -0.079 0.000 2.072 69 L HA -0.007 -0.042 4.340 -7.293 0.000 0.205 69 L C 2.204 179.053 176.870 -0.035 0.000 1.079 69 L CA 1.539 56.344 54.840 -0.057 0.000 0.752 69 L CB -0.449 41.568 42.059 -0.070 0.000 0.906 69 L HN 0.383 nan 8.230 nan 0.000 0.436 70 L N -0.689 120.513 121.223 -0.035 0.000 2.141 70 L HA -0.162 -0.197 4.340 -7.293 0.000 0.209 70 L C 2.145 179.004 176.870 -0.018 0.000 1.094 70 L CA 0.975 55.801 54.840 -0.023 0.000 0.763 70 L CB -0.788 41.257 42.059 -0.023 0.000 0.908 70 L HN 0.269 nan 8.230 nan 0.000 0.437 71 D N 0.115 120.503 120.400 -0.021 0.000 2.117 71 D HA -0.168 0.097 4.640 -7.293 0.000 0.198 71 D C 2.073 178.367 176.300 -0.011 0.000 0.982 71 D CA 1.019 55.010 54.000 -0.015 0.000 0.828 71 D CB -0.081 40.709 40.800 -0.017 0.000 0.967 71 D HN 0.151 nan 8.370 nan 0.000 0.464 72 L N 0.953 122.167 121.223 -0.014 0.000 2.046 72 L HA -0.059 -0.095 4.340 -7.293 0.000 0.208 72 L C 2.095 178.962 176.870 -0.004 0.000 1.077 72 L CA 1.839 56.673 54.840 -0.010 0.000 0.747 72 L CB -0.701 41.350 42.059 -0.014 0.000 0.896 72 L HN -0.035 nan 8.230 nan 0.000 0.432 73 A N -0.475 122.342 122.820 -0.004 0.000 1.933 73 A HA -0.152 -0.207 4.320 -7.293 0.000 0.218 73 A C 2.250 179.841 177.584 0.011 0.000 1.175 73 A CA 1.879 53.919 52.037 0.005 0.000 0.628 73 A CB -1.131 17.870 19.000 0.001 0.000 0.814 73 A HN 0.572 nan 8.150 nan 0.000 0.444 74 E N -0.096 120.107 120.200 0.004 0.000 2.511 74 E HA 0.046 0.021 4.350 -7.293 0.000 0.196 74 E C 1.814 178.420 176.600 0.009 0.000 1.066 74 E CA 1.203 57.606 56.400 0.006 0.000 0.871 74 E CB -1.067 28.632 29.700 -0.000 0.000 0.863 74 E HN 0.959 nan 8.360 nan 0.000 0.520 75 S N -0.502 115.203 115.700 0.009 0.000 2.555 75 S HA 0.146 0.241 4.470 -7.293 0.000 0.230 75 S C 0.938 175.548 174.600 0.017 0.000 0.978 75 S CA 0.557 58.762 58.200 0.009 0.000 0.934 75 S CB -0.871 62.331 63.200 0.003 0.000 0.766 75 S HN 0.912 nan 8.310 nan 0.000 0.533 76 V N -2.277 117.655 119.914 0.030 0.000 3.040 76 V HA 0.600 0.344 4.120 -7.293 0.000 0.312 76 V C -0.137 175.993 176.094 0.061 0.000 1.115 76 V CA -0.884 61.446 62.300 0.049 0.000 0.998 76 V CB 1.739 33.601 31.823 0.065 0.000 1.042 76 V HN -0.060 nan 8.190 nan 0.000 0.433 77 D N -0.142 120.301 120.400 0.073 0.000 2.249 77 D HA 0.056 0.320 4.640 -7.293 0.000 0.205 77 D C 0.466 176.806 176.300 0.066 0.000 0.962 77 D CA 0.937 54.969 54.000 0.054 0.000 0.860 77 D CB -0.072 40.752 40.800 0.040 0.000 0.955 77 D HN 0.676 nan 8.370 nan 0.000 0.505 78 Y N 2.941 123.243 120.300 0.002 0.000 2.811 78 Y HA 0.007 0.183 4.550 -7.290 0.000 0.334 78 Y C -1.783 174.117 175.900 0.001 0.000 1.247 78 Y CA -1.346 56.757 58.100 0.005 0.000 1.526 78 Y CB 0.306 38.772 38.460 0.009 0.000 1.284 78 Y HN -0.058 nan 8.280 nan 0.000 0.586 79 P HA 0.048 nan 4.420 nan 0.000 0.271 79 P C -0.926 176.409 177.300 0.058 0.000 1.220 79 P CA 0.189 63.224 63.100 -0.109 0.000 0.768 79 P CB 0.789 32.357 31.700 -0.219 0.000 0.848 80 I N 2.845 123.445 120.570 0.050 0.000 2.330 80 I HA 0.094 -0.112 4.170 -7.293 0.000 0.289 80 I C 1.609 177.740 176.117 0.024 0.000 1.001 80 I CA -0.142 61.198 61.300 0.067 0.000 1.193 80 I CB 0.790 38.816 38.000 0.045 0.000 1.345 80 I HN 0.325 nan 8.210 nan 0.000 0.461 81 S N 4.733 120.450 115.700 0.029 0.000 2.335 81 S HA 0.016 0.111 4.470 -7.293 0.000 0.217 81 S C 0.625 175.209 174.600 -0.027 0.000 1.032 81 S CA 0.986 59.179 58.200 -0.011 0.000 0.985 81 S CB 0.176 63.341 63.200 -0.058 0.000 0.896 81 S HN 0.606 nan 8.310 nan 0.000 0.445 82 E N 0.804 120.977 120.200 -0.044 0.000 2.256 82 E HA 0.478 0.453 4.350 -7.293 0.000 0.267 82 E C -1.200 175.336 176.600 -0.107 0.000 0.892 82 E CA -0.424 55.894 56.400 -0.138 0.000 0.775 82 E CB 1.690 31.152 29.700 -0.396 0.000 1.207 82 E HN 0.128 nan 8.360 nan 0.000 0.420 83 K N 2.342 122.686 120.400 -0.094 0.000 2.572 83 K HA 0.465 0.409 4.320 -7.293 0.000 0.244 83 K C -0.474 176.090 176.600 -0.059 0.000 0.965 83 K CA -0.203 56.049 56.287 -0.058 0.000 0.943 83 K CB 1.074 33.555 32.500 -0.031 0.000 1.154 83 K HN 0.248 nan 8.250 nan 0.000 0.447 84 L N 0.375 121.561 121.223 -0.062 0.000 2.304 84 L HA 0.626 0.591 4.340 -7.293 0.000 0.268 84 L C -0.054 176.832 176.870 0.027 0.000 1.010 84 L CA -1.054 53.766 54.840 -0.033 0.000 0.813 84 L CB 1.962 43.977 42.059 -0.073 0.000 1.315 84 L HN 0.407 nan 8.230 nan 0.000 0.445 85 S N -0.707 115.022 115.700 0.049 0.000 2.548 85 S HA 0.813 0.907 4.470 -7.293 0.000 0.276 85 S C -0.812 173.814 174.600 0.044 0.000 1.129 85 S CA -0.414 57.848 58.200 0.103 0.000 0.931 85 S CB 1.720 65.022 63.200 0.171 0.000 1.068 85 S HN 0.835 nan 8.310 nan 0.000 0.480 86 G N 1.682 110.474 108.800 -0.013 0.000 2.571 86 G HA2 0.710 0.295 3.960 -7.293 0.000 0.304 86 G HA3 0.710 0.295 3.960 -7.293 0.000 0.304 86 G C -0.922 173.933 174.900 -0.074 0.000 1.314 86 G CA -0.468 44.610 45.100 -0.036 0.000 0.975 86 G HN 1.199 nan 8.290 nan 0.000 0.485 87 S N -0.108 115.558 115.700 -0.056 0.000 2.607 87 S HA 0.931 1.026 4.470 -7.293 0.000 0.273 87 S C 0.443 175.003 174.600 -0.067 0.000 1.148 87 S CA 0.443 58.598 58.200 -0.075 0.000 0.833 87 S CB 1.692 64.867 63.200 -0.042 0.000 1.130 87 S HN 2.644 nan 8.310 nan 0.000 0.470 88 G N 1.447 110.197 108.800 -0.083 0.000 2.578 88 G HA2 -0.100 -0.515 3.960 -7.293 0.000 0.232 88 G HA3 -0.100 -0.515 3.960 -7.293 0.000 0.232 88 G C -0.878 173.983 174.900 -0.066 0.000 1.176 88 G CA 0.087 45.154 45.100 -0.056 0.000 0.968 88 G HN 1.068 nan 8.290 nan 0.000 0.583 89 D N 1.962 122.335 120.400 -0.044 0.000 2.352 89 D HA 0.363 0.628 4.640 -7.293 0.000 0.245 89 D C 1.940 178.195 176.300 -0.076 0.000 1.224 89 D CA -0.191 53.781 54.000 -0.046 0.000 0.879 89 D CB 0.459 41.244 40.800 -0.026 0.000 1.057 89 D HN 0.373 nan 8.370 nan 0.000 0.491 90 L N 3.149 124.301 121.223 -0.118 0.000 2.201 90 L HA -0.042 -0.078 4.340 -7.293 0.000 0.212 90 L C 2.387 179.178 176.870 -0.132 0.000 1.105 90 L CA 0.933 55.683 54.840 -0.151 0.000 0.775 90 L CB -0.230 41.681 42.059 -0.247 0.000 0.913 90 L HN 0.450 nan 8.230 nan 0.000 0.440 91 G N -0.482 108.251 108.800 -0.111 0.000 2.402 91 G HA2 -0.316 -0.732 3.960 -7.293 0.000 0.216 91 G HA3 -0.316 -0.732 3.960 -7.293 0.000 0.216 91 G C 1.524 176.389 174.900 -0.059 0.000 1.162 91 G CA 0.564 45.612 45.100 -0.086 0.000 0.777 91 G HN 0.263 nan 8.290 nan 0.000 0.539 92 Q N 0.158 119.929 119.800 -0.048 0.000 2.079 92 Q HA 0.001 -0.034 4.340 -7.293 0.000 0.200 92 Q C 2.615 178.597 176.000 -0.030 0.000 0.974 92 Q CA 1.351 57.135 55.803 -0.032 0.000 0.840 92 Q CB -0.495 28.228 28.738 -0.025 0.000 0.898 92 Q HN 0.249 nan 8.270 nan 0.000 0.430 93 V N 0.342 120.233 119.914 -0.038 0.000 2.295 93 V HA -0.255 -0.510 4.120 -7.293 0.000 0.246 93 V C 2.274 178.355 176.094 -0.021 0.000 1.049 93 V CA 1.774 64.057 62.300 -0.028 0.000 1.024 93 V CB -0.530 31.268 31.823 -0.043 0.000 0.648 93 V HN 0.379 nan 8.190 nan 0.000 0.447 94 L N -0.553 120.644 121.223 -0.044 0.000 2.056 94 L HA -0.133 -0.169 4.340 -7.293 0.000 0.207 94 L C 2.636 179.493 176.870 -0.021 0.000 1.078 94 L CA 1.518 56.335 54.840 -0.038 0.000 0.749 94 L CB -0.617 41.402 42.059 -0.066 0.000 0.901 94 L HN 0.286 nan 8.230 nan 0.000 0.433 95 S N -0.256 115.429 115.700 -0.025 0.000 2.370 95 S HA -0.198 -0.103 4.470 -7.293 0.000 0.226 95 S C 1.539 176.137 174.600 -0.004 0.000 1.033 95 S CA 1.488 59.679 58.200 -0.015 0.000 1.011 95 S CB -0.282 62.907 63.200 -0.018 0.000 0.852 95 S HN 0.438 nan 8.310 nan 0.000 0.457 96 D N 1.552 121.952 120.400 -0.001 0.000 2.117 96 D HA 0.002 0.267 4.640 -7.293 0.000 0.197 96 D C 2.153 178.474 176.300 0.034 0.000 0.987 96 D CA 1.245 55.248 54.000 0.004 0.000 0.829 96 D CB -0.496 40.306 40.800 0.005 0.000 0.961 96 D HN 0.381 nan 8.370 nan 0.000 0.460 97 A N 0.671 123.538 122.820 0.078 0.000 1.902 97 A HA -0.125 -0.181 4.320 -7.293 0.000 0.217 97 A C 2.387 180.077 177.584 0.177 0.000 1.181 97 A CA 0.856 53.012 52.037 0.199 0.000 0.623 97 A CB -0.716 18.366 19.000 0.136 0.000 0.818 97 A HN 0.188 nan 8.150 nan 0.000 0.443 98 I N -0.335 120.271 120.570 0.060 0.000 2.163 98 I HA -0.248 -0.454 4.170 -7.293 0.000 0.243 98 I C 2.581 178.720 176.117 0.036 0.000 1.085 98 I CA 1.423 62.738 61.300 0.025 0.000 1.347 98 I CB -0.339 37.657 38.000 -0.006 0.000 1.044 98 I HN 0.351 nan 8.210 nan 0.000 0.408 99 E N 0.414 120.624 120.200 0.015 0.000 2.015 99 E HA -0.286 -0.312 4.350 -7.293 0.000 0.191 99 E C 2.071 178.647 176.600 -0.040 0.000 0.991 99 E CA 1.276 57.673 56.400 -0.006 0.000 0.802 99 E CB -0.454 29.235 29.700 -0.019 0.000 0.759 99 E HN 0.557 nan 8.360 nan 0.000 0.447 100 Q N -0.001 119.736 119.800 -0.105 0.000 2.096 100 Q HA -0.188 -0.224 4.340 -7.293 0.000 0.204 100 Q C 1.027 176.788 176.000 -0.398 0.000 0.982 100 Q CA 1.559 57.178 55.803 -0.306 0.000 0.850 100 Q CB -0.089 28.350 28.738 -0.499 0.000 0.901 100 Q HN 0.336 nan 8.270 nan 0.000 0.422 101 Y N 0.603 120.934 120.300 0.052 0.000 2.524 101 Y HA 0.171 0.345 4.550 -7.294 0.000 0.266 101 Y C -0.498 175.514 175.900 0.187 0.000 1.180 101 Y CA -0.298 57.876 58.100 0.122 0.000 1.244 101 Y CB 0.709 39.264 38.460 0.158 0.000 1.125 101 Y HN 0.111 nan 8.280 nan 0.000 0.524 102 D N 0.424 120.935 120.400 0.186 0.000 2.697 102 D HA -0.154 0.110 4.640 -7.293 0.000 0.238 102 D C -0.552 175.862 176.300 0.190 0.000 1.152 102 D CA 0.394 54.492 54.000 0.163 0.000 0.666 102 D CB -1.123 39.770 40.800 0.154 0.000 1.037 102 D HN 0.061 nan 8.370 nan 0.000 0.423 103 V N 1.569 121.519 119.914 0.060 0.000 2.583 103 V HA 0.105 -0.151 4.120 -7.293 0.000 0.287 103 V C 1.321 177.404 176.094 -0.017 0.000 1.051 103 V CA 0.331 62.573 62.300 -0.097 0.000 1.010 103 V CB 1.693 33.383 31.823 -0.222 0.000 0.988 103 V HN 0.234 nan 8.190 nan 0.000 0.478 104 D N 2.586 122.984 120.400 -0.003 0.000 2.500 104 D HA 0.225 0.489 4.640 -7.293 0.000 0.217 104 D C -0.283 175.964 176.300 -0.088 0.000 1.159 104 D CA -0.124 53.902 54.000 0.043 0.000 0.828 104 D CB 0.642 41.551 40.800 0.182 0.000 1.039 104 D HN 0.298 nan 8.370 nan 0.000 0.512 105 L N 0.767 121.825 121.223 -0.274 0.000 2.516 105 L HA 0.507 0.471 4.340 -7.293 0.000 0.267 105 L C -2.114 174.579 176.870 -0.296 0.000 0.957 105 L CA -1.056 53.502 54.840 -0.470 0.000 0.860 105 L CB 2.061 43.501 42.059 -1.032 0.000 1.265 105 L HN 0.005 nan 8.230 nan 0.000 0.403 106 L N 6.178 127.282 121.223 -0.199 0.000 2.296 106 L HA 0.769 0.734 4.340 -7.293 0.000 0.286 106 L C -1.211 175.590 176.870 -0.114 0.000 1.023 106 L CA -0.214 54.545 54.840 -0.135 0.000 0.812 106 L CB 1.726 43.740 42.059 -0.074 0.000 1.223 106 L HN 0.412 nan 8.230 nan 0.000 0.421 107 V N 4.308 124.154 119.914 -0.114 0.000 2.459 107 V HA 0.749 0.494 4.120 -7.293 0.000 0.295 107 V C 0.189 176.236 176.094 -0.079 0.000 1.029 107 V CA -0.074 62.172 62.300 -0.090 0.000 0.874 107 V CB 1.714 33.467 31.823 -0.117 0.000 0.985 107 V HN 0.958 nan 8.190 nan 0.000 0.438 108 T N 1.611 116.148 114.554 -0.029 0.000 2.887 108 T HA 0.823 0.798 4.350 -7.293 0.000 0.292 108 T C 0.196 174.866 174.700 -0.050 0.000 1.087 108 T CA -0.060 61.984 62.100 -0.093 0.000 1.009 108 T CB 1.967 70.863 68.868 0.047 0.000 1.203 108 T HN 0.822 nan 8.240 nan 0.000 0.518 109 G N -0.699 107.981 108.800 -0.200 0.000 2.641 109 G HA2 0.336 -0.080 3.960 -7.293 0.000 0.239 109 G HA3 0.336 -0.080 3.960 -7.293 0.000 0.239 109 G C 0.231 175.271 174.900 0.234 0.000 1.402 109 G CA -0.321 44.721 45.100 -0.098 0.000 1.046 109 G HN 0.952 nan 8.290 nan 0.000 0.565 110 H N -0.827 118.283 119.070 0.066 0.000 2.827 110 H HA 0.144 0.348 4.556 -7.254 0.000 0.269 110 H C 0.002 175.586 175.328 0.427 0.000 1.031 110 H CA -0.248 55.945 56.048 0.242 0.000 1.202 110 H CB 0.054 29.873 29.762 0.094 0.000 1.511 110 H HN 0.292 nan 8.280 nan 0.000 0.517 111 H N 1.990 121.291 119.070 0.386 0.000 3.034 111 H HA -0.037 0.137 4.556 -7.303 0.000 0.324 111 H C 1.373 176.939 175.328 0.397 0.000 1.015 111 H CA 0.170 56.410 56.048 0.320 0.000 1.429 111 H CB 0.969 30.840 29.762 0.182 0.000 1.429 111 H HN 0.344 nan 8.280 nan 0.000 0.585 112 Q N 2.389 122.411 119.800 0.371 0.000 2.124 112 Q HA -0.116 -0.152 4.340 -7.293 0.000 0.202 112 Q C 1.189 177.351 176.000 0.270 0.000 0.977 112 Q CA 1.203 57.175 55.803 0.281 0.000 0.850 112 Q CB 0.105 28.938 28.738 0.159 0.000 0.901 112 Q HN 0.651 nan 8.270 nan 0.000 0.429 113 D N -0.111 120.422 120.400 0.223 0.000 2.144 113 D HA -0.119 0.146 4.640 -7.293 0.000 0.200 113 D C 1.668 178.057 176.300 0.149 0.000 0.978 113 D CA 0.503 54.604 54.000 0.168 0.000 0.833 113 D CB -0.378 40.494 40.800 0.120 0.000 0.961 113 D HN 0.188 nan 8.370 nan 0.000 0.470 114 F N -0.038 119.934 119.950 0.036 0.000 2.102 114 F HA -0.159 -0.029 4.527 -7.329 0.000 0.298 114 F C 1.919 177.594 175.800 -0.207 0.000 1.105 114 F CA 1.365 59.293 58.000 -0.121 0.000 1.239 114 F CB -0.481 38.430 39.000 -0.149 0.000 0.991 114 F HN -0.079 nan 8.300 nan 0.000 0.474 115 W N 0.495 121.817 121.300 0.037 0.000 2.402 115 W HA -0.107 4.547 4.660 -0.009 0.000 0.286 115 W C 2.792 179.246 176.519 -0.109 0.000 1.221 115 W CA 1.553 58.835 57.345 -0.106 0.000 1.257 115 W CB -0.812 28.655 29.460 0.013 0.000 1.120 115 W HN -0.095 nan 8.180 nan 0.000 0.551 116 S N -0.020 115.766 115.700 0.143 0.000 2.382 116 S HA -0.201 -0.106 4.470 -7.293 0.000 0.228 116 S C 1.765 176.414 174.600 0.081 0.000 1.027 116 S CA 1.608 59.886 58.200 0.130 0.000 0.991 116 S CB -0.298 63.010 63.200 0.180 0.000 0.823 116 S HN 0.076 nan 8.310 nan 0.000 0.469 117 K N 1.761 122.132 120.400 -0.049 0.000 2.057 117 K HA 0.113 0.057 4.320 -7.293 0.000 0.206 117 K C 1.782 178.253 176.600 -0.214 0.000 1.050 117 K CA 1.122 57.322 56.287 -0.145 0.000 0.935 117 K CB -0.597 31.705 32.500 -0.331 0.000 0.715 117 K HN 0.290 nan 8.250 nan 0.000 0.439 118 L N -0.087 120.890 121.223 -0.410 0.000 2.131 118 L HA -0.124 -0.159 4.340 -7.293 0.000 0.210 118 L C 2.202 178.977 176.870 -0.158 0.000 1.092 118 L CA 1.170 55.767 54.840 -0.404 0.000 0.759 118 L CB -0.323 41.325 42.059 -0.686 0.000 0.903 118 L HN 0.231 nan 8.230 nan 0.000 0.435 119 M N -1.508 118.060 119.600 -0.053 0.000 2.618 119 M HA -0.033 0.072 4.480 -7.293 0.000 0.240 119 M C 1.426 177.739 176.300 0.022 0.000 1.123 119 M CA 0.639 55.952 55.300 0.021 0.000 1.060 119 M CB 0.125 32.768 32.600 0.072 0.000 1.535 119 M HN 0.037 nan 8.290 nan 0.000 0.507 120 S N -0.825 114.890 115.700 0.025 0.000 2.557 120 S HA 0.109 0.203 4.470 -7.293 0.000 0.223 120 S C 0.667 175.286 174.600 0.031 0.000 0.969 120 S CA -0.277 57.957 58.200 0.058 0.000 0.927 120 S CB 0.133 63.439 63.200 0.177 0.000 0.806 120 S HN 0.394 nan 8.310 nan 0.000 0.489 121 S N 3.378 119.073 115.700 -0.008 0.000 2.549 121 S HA 0.201 0.295 4.470 -7.293 0.000 0.286 121 S C 0.712 175.309 174.600 -0.005 0.000 1.314 121 S CA -0.205 57.983 58.200 -0.018 0.000 1.062 121 S CB 0.291 63.465 63.200 -0.043 0.000 0.865 121 S HN 0.566 nan 8.310 nan 0.000 0.498 122 T N 2.668 117.221 114.554 -0.002 0.000 2.824 122 T HA 0.405 0.379 4.350 -7.293 0.000 0.277 122 T C 0.986 175.684 174.700 -0.003 0.000 0.975 122 T CA -0.656 61.444 62.100 0.000 0.000 0.966 122 T CB 0.556 69.426 68.868 0.003 0.000 1.054 122 T HN 0.714 nan 8.240 nan 0.000 0.533 123 R N 0.150 120.649 120.500 -0.002 0.000 2.313 123 R HA 0.093 0.058 4.340 -7.293 0.000 0.199 123 R C 3.028 179.326 176.300 -0.003 0.000 0.958 123 R CA 0.753 56.851 56.100 -0.003 0.000 1.047 123 R CB -0.813 29.486 30.300 -0.002 0.000 0.955 123 R HN 0.873 nan 8.270 nan 0.000 0.481 124 Q N 0.732 120.531 119.800 -0.003 0.000 2.133 124 Q HA -0.105 -0.140 4.340 -7.293 0.000 0.208 124 Q C 0.973 176.971 176.000 -0.004 0.000 0.991 124 Q CA 1.749 57.550 55.803 -0.003 0.000 0.867 124 Q CB -0.282 28.454 28.738 -0.002 0.000 0.911 124 Q HN 0.149 nan 8.270 nan 0.000 0.417 125 V N 1.008 120.919 119.914 -0.005 0.000 2.623 125 V HA 0.332 0.076 4.120 -7.293 0.000 0.304 125 V C -0.446 175.644 176.094 -0.006 0.000 1.054 125 V CA -0.781 61.515 62.300 -0.006 0.000 0.882 125 V CB 1.893 33.712 31.823 -0.007 0.000 1.002 125 V HN 0.607 nan 8.190 nan 0.000 0.424 126 M N 4.599 124.197 119.600 -0.005 0.000 3.596 126 M HA 0.229 0.334 4.480 -7.293 0.000 0.212 126 M C 0.436 176.734 176.300 -0.005 0.000 1.519 126 M CA 0.165 55.462 55.300 -0.004 0.000 1.670 126 M CB -1.523 31.076 32.600 -0.002 0.000 1.113 126 M HN 0.548 nan 8.290 nan 0.000 0.565 127 N N 0.772 119.467 118.700 -0.008 0.000 2.371 127 N HA 0.277 0.641 4.740 -7.293 0.000 0.243 127 N C 0.411 175.917 175.510 -0.007 0.000 1.287 127 N CA 0.441 53.485 53.050 -0.010 0.000 0.911 127 N CB 1.115 39.592 38.487 -0.017 0.000 1.142 127 N HN 0.360 nan 8.380 nan 0.000 0.451 128 T N -0.605 113.946 114.554 -0.005 0.000 2.711 128 T HA 0.531 0.505 4.350 -7.293 0.000 0.302 128 T C -1.504 173.196 174.700 -0.001 0.000 1.373 128 T CA -0.666 61.434 62.100 -0.000 0.000 1.000 128 T CB 0.940 69.811 68.868 0.005 0.000 1.483 128 T HN 0.349 nan 8.240 nan 0.000 0.499 129 I N 1.846 122.420 120.570 0.006 0.000 2.436 129 I HA 0.536 0.331 4.170 -7.293 0.000 0.289 129 I C -0.028 176.097 176.117 0.014 0.000 1.010 129 I CA -0.655 60.648 61.300 0.006 0.000 1.098 129 I CB 1.374 39.379 38.000 0.009 0.000 1.266 129 I HN 0.690 nan 8.210 nan 0.000 0.434 130 K N 7.599 128.007 120.400 0.013 0.000 2.399 130 K HA 0.337 0.281 4.320 -7.293 0.000 0.204 130 K C -0.317 176.300 176.600 0.028 0.000 1.023 130 K CA -0.001 56.298 56.287 0.020 0.000 1.127 130 K CB 0.176 32.687 32.500 0.017 0.000 0.856 130 K HN 0.587 nan 8.250 nan 0.000 0.514 131 I N -3.552 117.033 120.570 0.026 0.000 3.145 131 I HA 0.452 0.247 4.170 -7.293 0.000 0.313 131 I C -1.056 175.082 176.117 0.034 0.000 1.122 131 I CA -1.332 59.989 61.300 0.035 0.000 0.987 131 I CB 1.554 39.563 38.000 0.016 0.000 1.236 131 I HN -0.274 nan 8.210 nan 0.000 0.453 132 D N 2.882 123.314 120.400 0.055 0.000 2.400 132 D HA 0.324 0.588 4.640 -7.293 0.000 0.238 132 D C -0.585 175.706 176.300 -0.014 0.000 1.157 132 D CA 0.534 54.564 54.000 0.049 0.000 0.889 132 D CB 1.141 42.013 40.800 0.120 0.000 1.199 132 D HN 0.610 nan 8.370 nan 0.000 0.436 133 M N 2.238 121.844 119.600 0.011 0.000 2.267 133 M HA 0.336 0.441 4.480 -7.293 0.000 0.289 133 M C -2.016 174.302 176.300 0.029 0.000 1.043 133 M CA -1.006 54.300 55.300 0.010 0.000 0.928 133 M CB 1.636 34.273 32.600 0.061 0.000 1.613 133 M HN 0.203 nan 8.290 nan 0.000 0.450 134 L N 6.332 127.556 121.223 0.002 0.000 2.287 134 L HA 0.629 0.593 4.340 -7.293 0.000 0.287 134 L C -1.575 175.334 176.870 0.064 0.000 1.022 134 L CA -0.354 54.498 54.840 0.020 0.000 0.814 134 L CB 1.682 43.725 42.059 -0.026 0.000 1.217 134 L HN 0.550 nan 8.230 nan 0.000 0.420 135 V N 6.179 126.154 119.914 0.101 0.000 2.370 135 V HA 0.434 0.178 4.120 -7.293 0.000 0.279 135 V C -0.184 175.969 176.094 0.098 0.000 1.029 135 V CA -0.650 61.748 62.300 0.162 0.000 0.870 135 V CB 1.553 33.482 31.823 0.177 0.000 0.984 135 V HN 0.515 nan 8.190 nan 0.000 0.451 136 V N 8.110 128.080 119.914 0.093 0.000 2.394 136 V HA 0.401 0.146 4.120 -7.293 0.000 0.282 136 V C -1.712 174.422 176.094 0.066 0.000 1.031 136 V CA -1.572 60.758 62.300 0.049 0.000 0.881 136 V CB 1.714 33.540 31.823 0.005 0.000 0.982 136 V HN 0.753 nan 8.190 nan 0.000 0.451 137 P HA 0.203 nan 4.420 nan 0.000 0.272 137 P C -0.456 176.791 177.300 -0.089 0.000 1.240 137 P CA -0.430 62.664 63.100 -0.009 0.000 0.791 137 P CB 1.002 32.691 31.700 -0.018 0.000 0.978 138 L N 1.846 122.931 121.223 -0.230 0.000 2.455 138 L HA 0.170 0.134 4.340 -7.293 0.000 0.272 138 L C 1.365 178.175 176.870 -0.100 0.000 1.174 138 L CA 0.401 55.133 54.840 -0.181 0.000 0.869 138 L CB -0.207 41.696 42.059 -0.261 0.000 1.130 138 L HN 0.380 nan 8.230 nan 0.000 0.474 139 R N 0.000 120.463 120.500 -0.062 0.000 2.786 139 R HA 0.000 -0.036 4.340 -7.293 0.000 0.208 139 R CA 0.000 56.076 56.100 -0.041 0.000 0.921 139 R CB 0.000 30.280 30.300 -0.034 0.000 0.687 139 R HN 0.000 nan 8.270 nan 0.000 0.535