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 2f2f_1_F DATA FIRST_RESID 25 DATA SEQUENCE DPTTYPDVEL SPPPRISLRS LLTAQPIKND HYDSHNYLST HWELIDYKGK DATA SEQUENCE EYEKLRDGGT LVQFKVVGAA KCFAFPGEGT TDCKDIDHTV FNLIPTNTGA DATA SEQUENCE FLIKDALLGF cMTSHDFDDL RLEPcGISVS GRTFSLAYQW GILPPFGPSK DATA SEQUENCE ILRP 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 25 D HA 0.000 nan 4.640 nan 0.000 0.175 25 D C 0.000 176.302 176.300 0.004 0.000 2.045 25 D CA 0.000 54.006 54.000 0.009 0.000 0.868 25 D CB 0.000 40.804 40.800 0.007 0.000 0.688 26 P HA 0.213 nan 4.420 nan 0.000 0.228 26 P C -0.161 177.126 177.300 -0.022 0.000 1.764 26 P CA 0.146 63.239 63.100 -0.013 0.000 0.929 26 P CB -0.569 31.122 31.700 -0.015 0.000 1.675 27 T N 0.039 114.587 114.554 -0.010 0.000 2.937 27 T HA 0.020 4.370 4.350 0.001 0.000 0.316 27 T C 1.352 176.002 174.700 -0.083 0.000 1.079 27 T CA 0.534 62.627 62.100 -0.011 0.000 1.131 27 T CB 0.350 69.244 68.868 0.044 0.000 1.000 27 T HN 0.118 nan 8.240 nan 0.000 0.549 28 T N 3.635 118.080 114.554 -0.181 0.000 3.035 28 T HA 0.017 4.368 4.350 0.001 0.000 0.268 28 T C -0.202 174.083 174.700 -0.690 0.000 1.109 28 T CA 1.212 63.041 62.100 -0.452 0.000 1.119 28 T CB -0.222 68.267 68.868 -0.632 0.000 0.900 28 T HN 0.646 nan 8.240 nan 0.000 0.503 29 Y N 0.955 121.257 120.300 0.002 0.000 2.863 29 Y HA 0.311 4.862 4.550 0.001 0.000 0.348 29 Y C -1.946 173.956 175.900 0.003 0.000 1.028 29 Y CA -3.142 54.959 58.100 0.002 0.000 1.213 29 Y CB 1.149 39.610 38.460 0.003 0.000 1.120 29 Y HN -0.007 nan 8.280 nan 0.000 0.598 30 P HA -0.161 nan 4.420 nan 0.000 0.230 30 P C 0.938 178.278 177.300 0.067 0.000 1.158 30 P CA 1.369 64.502 63.100 0.056 0.000 0.769 30 P CB 0.406 32.120 31.700 0.023 0.000 0.807 31 D N 0.137 120.593 120.400 0.093 0.000 2.219 31 D HA -0.068 4.572 4.640 0.001 0.000 0.205 31 D C 0.417 176.751 176.300 0.057 0.000 0.970 31 D CA 0.543 54.584 54.000 0.069 0.000 0.851 31 D CB -0.463 40.381 40.800 0.073 0.000 0.943 31 D HN 0.020 nan 8.370 nan 0.000 0.488 32 V N 1.958 121.918 119.914 0.076 0.000 2.339 32 V HA 0.084 4.205 4.120 0.001 0.000 0.261 32 V C 0.395 176.518 176.094 0.048 0.000 1.058 32 V CA -0.627 61.705 62.300 0.053 0.000 0.897 32 V CB 0.434 32.291 31.823 0.057 0.000 1.052 32 V HN 0.130 nan 8.190 nan 0.000 0.480 33 E N 3.255 123.475 120.200 0.034 0.000 2.392 33 E HA 0.153 4.504 4.350 0.001 0.000 0.264 33 E C -0.200 176.417 176.600 0.028 0.000 1.024 33 E CA -0.708 55.710 56.400 0.029 0.000 0.903 33 E CB 1.035 30.749 29.700 0.023 0.000 0.963 33 E HN 0.553 nan 8.360 nan 0.000 0.432 34 L N 3.336 124.575 121.223 0.027 0.000 2.485 34 L HA 0.076 4.416 4.340 0.001 0.000 0.275 34 L C -0.491 176.392 176.870 0.023 0.000 1.207 34 L CA 0.707 55.562 54.840 0.025 0.000 0.855 34 L CB 1.159 43.232 42.059 0.024 0.000 1.114 34 L HN 0.343 nan 8.230 nan 0.000 0.485 35 S N 5.201 120.914 115.700 0.022 0.000 2.525 35 S HA 0.621 5.091 4.470 0.001 0.000 0.290 35 S C -2.208 172.406 174.600 0.023 0.000 1.152 35 S CA -0.922 57.291 58.200 0.021 0.000 1.072 35 S CB 1.093 64.304 63.200 0.018 0.000 1.027 35 S HN 0.674 nan 8.310 nan 0.000 0.500 36 P HA 0.420 nan 4.420 nan 0.000 0.274 36 P C -2.764 174.554 177.300 0.031 0.000 1.256 36 P CA -1.336 61.782 63.100 0.030 0.000 0.795 36 P CB -0.835 30.884 31.700 0.033 0.000 1.038 37 P HA 0.214 nan 4.420 nan 0.000 0.270 37 P C -2.276 175.049 177.300 0.041 0.000 1.223 37 P CA -0.892 62.230 63.100 0.037 0.000 0.785 37 P CB -1.113 30.616 31.700 0.048 0.000 0.923 38 P HA 0.283 nan 4.420 nan 0.000 0.278 38 P C -0.510 176.822 177.300 0.053 0.000 1.238 38 P CA -0.316 62.805 63.100 0.035 0.000 0.794 38 P CB 0.684 32.399 31.700 0.025 0.000 0.955 39 R N 2.026 122.547 120.500 0.035 0.000 2.312 39 R HA 0.604 4.944 4.340 0.001 0.000 0.311 39 R C 0.194 176.500 176.300 0.010 0.000 1.004 39 R CA -0.584 55.534 56.100 0.030 0.000 0.902 39 R CB -0.374 29.913 30.300 -0.021 0.000 1.073 39 R HN 0.612 nan 8.270 nan 0.000 0.457 40 I N -2.125 118.483 120.570 0.063 0.000 3.354 40 I HA 0.669 4.840 4.170 0.001 0.000 0.316 40 I C -0.834 175.351 176.117 0.114 0.000 1.182 40 I CA -0.830 60.511 61.300 0.067 0.000 0.942 40 I CB 2.645 40.707 38.000 0.104 0.000 1.299 40 I HN 0.275 nan 8.210 nan 0.000 0.473 41 S N 1.837 117.606 115.700 0.115 0.000 2.557 41 S HA 0.632 5.102 4.470 0.001 0.000 0.291 41 S C -1.176 173.488 174.600 0.107 0.000 1.116 41 S CA -0.429 57.874 58.200 0.172 0.000 0.992 41 S CB 1.720 65.012 63.200 0.153 0.000 1.028 41 S HN 0.546 nan 8.310 nan 0.000 0.484 42 L N 4.988 126.242 121.223 0.051 0.000 2.265 42 L HA 0.567 4.908 4.340 0.001 0.000 0.289 42 L C -0.425 176.469 176.870 0.039 0.000 1.033 42 L CA 0.120 54.897 54.840 -0.105 0.000 0.814 42 L CB 0.340 42.043 42.059 -0.593 0.000 1.203 42 L HN 0.586 nan 8.230 nan 0.000 0.423 43 R N 2.922 123.511 120.500 0.148 0.000 2.562 43 R HA 0.459 4.800 4.340 0.001 0.000 0.298 43 R C -0.511 175.856 176.300 0.112 0.000 0.961 43 R CA -0.773 55.412 56.100 0.141 0.000 0.881 43 R CB 1.947 32.281 30.300 0.057 0.000 1.159 43 R HN 0.655 nan 8.270 nan 0.000 0.450 44 S N 2.330 117.940 115.700 -0.151 0.000 2.549 44 S HA 0.112 4.583 4.470 0.001 0.000 0.279 44 S C 1.294 175.626 174.600 -0.447 0.000 1.321 44 S CA -0.540 57.167 58.200 -0.820 0.000 1.054 44 S CB 0.476 63.183 63.200 -0.822 0.000 0.899 44 S HN 0.594 nan 8.310 nan 0.000 0.497 45 L N 4.586 125.528 121.223 -0.468 0.000 2.478 45 L HA 0.058 4.398 4.340 0.001 0.000 0.223 45 L C 2.012 178.735 176.870 -0.245 0.000 1.140 45 L CA 0.479 55.164 54.840 -0.259 0.000 0.842 45 L CB -0.338 41.605 42.059 -0.195 0.000 0.953 45 L HN 0.717 nan 8.230 nan 0.000 0.452 46 L N -0.411 120.613 121.223 -0.331 0.000 2.127 46 L HA -0.107 4.233 4.340 0.001 0.000 0.203 46 L C 2.483 179.175 176.870 -0.297 0.000 1.080 46 L CA 1.630 56.297 54.840 -0.288 0.000 0.768 46 L CB 0.044 41.907 42.059 -0.327 0.000 0.924 46 L HN 0.304 nan 8.230 nan 0.000 0.444 47 T N -4.170 110.186 114.554 -0.331 0.000 2.990 47 T HA 0.328 4.678 4.350 0.001 0.000 0.250 47 T C 1.189 175.802 174.700 -0.144 0.000 1.041 47 T CA 0.393 62.278 62.100 -0.359 0.000 1.010 47 T CB 0.500 69.122 68.868 -0.410 0.000 1.003 47 T HN 0.522 nan 8.240 nan 0.000 0.499 48 A N 0.537 123.280 122.820 -0.128 0.000 2.861 48 A HA -0.219 4.101 4.320 0.001 0.000 0.261 48 A C 0.422 178.001 177.584 -0.007 0.000 1.351 48 A CA 1.151 53.155 52.037 -0.054 0.000 0.904 48 A CB -2.522 16.468 19.000 -0.017 0.000 1.076 48 A HN 0.754 nan 8.150 nan 0.000 0.729 49 Q N 0.219 120.021 119.800 0.003 0.000 2.288 49 Q HA 0.397 4.737 4.340 0.001 0.000 0.258 49 Q C -2.332 173.688 176.000 0.033 0.000 0.957 49 Q CA -1.797 54.031 55.803 0.041 0.000 0.919 49 Q CB 0.975 29.778 28.738 0.108 0.000 1.185 49 Q HN 0.482 nan 8.270 nan 0.000 0.408 50 P HA 0.126 nan 4.420 nan 0.000 0.278 50 P C -0.436 176.897 177.300 0.055 0.000 1.238 50 P CA -0.308 62.815 63.100 0.038 0.000 0.794 50 P CB 0.760 32.467 31.700 0.013 0.000 0.955 51 I N 2.762 123.357 120.570 0.041 0.000 2.533 51 I HA 0.109 4.279 4.170 0.001 0.000 0.284 51 I C 1.132 177.408 176.117 0.265 0.000 1.109 51 I CA 0.310 61.603 61.300 -0.012 0.000 1.412 51 I CB -0.379 37.320 38.000 -0.502 0.000 1.396 51 I HN 0.276 nan 8.210 nan 0.000 0.543 52 K N 5.073 125.621 120.400 0.247 0.000 2.156 52 K HA 0.332 4.653 4.320 0.001 0.000 0.250 52 K C -0.248 176.552 176.600 0.333 0.000 0.955 52 K CA -0.756 55.657 56.287 0.210 0.000 0.855 52 K CB 1.612 34.171 32.500 0.098 0.000 1.101 52 K HN 0.606 nan 8.250 nan 0.000 0.434 53 N N -0.578 118.132 118.700 0.018 0.000 2.477 53 N HA 0.093 4.834 4.740 0.001 0.000 0.284 53 N C -0.261 175.323 175.510 0.123 0.000 1.182 53 N CA -0.641 52.438 53.050 0.049 0.000 0.949 53 N CB 0.825 39.026 38.487 -0.475 0.000 1.204 53 N HN 0.485 nan 8.380 nan 0.000 0.526 54 D N -2.175 118.327 120.400 0.171 0.000 2.340 54 D HA 0.012 4.652 4.640 0.001 0.000 0.217 54 D C 0.643 176.968 176.300 0.041 0.000 1.081 54 D CA 0.365 54.429 54.000 0.107 0.000 0.842 54 D CB -0.421 40.436 40.800 0.096 0.000 0.934 54 D HN 0.661 nan 8.370 nan 0.000 0.511 55 H N -0.921 118.112 119.070 -0.062 0.000 2.428 55 H HA 0.130 4.686 4.556 0.001 0.000 0.296 55 H C -0.258 174.785 175.328 -0.474 0.000 1.062 55 H CA 1.152 57.040 56.048 -0.266 0.000 1.350 55 H CB 0.165 29.721 29.762 -0.344 0.000 1.403 55 H HN 0.147 nan 8.280 nan 0.000 0.533 56 Y N -0.688 119.616 120.300 0.007 0.000 2.587 56 Y HA 0.191 4.742 4.550 0.001 0.000 0.337 56 Y C 0.186 176.063 175.900 -0.038 0.000 1.065 56 Y CA -1.572 56.499 58.100 -0.048 0.000 1.126 56 Y CB 0.734 39.128 38.460 -0.110 0.000 1.279 56 Y HN -0.063 nan 8.280 nan 0.000 0.489 57 D N 0.339 120.817 120.400 0.130 0.000 2.472 57 D HA -0.086 4.555 4.640 0.001 0.000 0.237 57 D C 1.226 177.605 176.300 0.132 0.000 1.141 57 D CA 0.552 54.614 54.000 0.104 0.000 0.875 57 D CB 1.375 42.225 40.800 0.084 0.000 1.192 57 D HN 0.594 nan 8.370 nan 0.000 0.450 58 S N 3.218 119.001 115.700 0.140 0.000 2.584 58 S HA -0.152 4.318 4.470 0.001 0.000 0.240 58 S C 1.279 175.895 174.600 0.026 0.000 0.975 58 S CA 0.792 59.036 58.200 0.074 0.000 0.949 58 S CB -0.300 62.928 63.200 0.047 0.000 0.761 58 S HN 0.582 nan 8.310 nan 0.000 0.536 59 H N -0.008 119.073 119.070 0.018 0.000 2.595 59 H HA 0.242 4.798 4.556 0.001 0.000 0.265 59 H C 0.345 175.696 175.328 0.037 0.000 0.953 59 H CA -0.076 55.990 56.048 0.029 0.000 1.197 59 H CB 0.047 29.821 29.762 0.021 0.000 1.438 59 H HN 0.360 nan 8.280 nan 0.000 0.531 60 N N 1.318 120.079 118.700 0.102 0.000 2.444 60 N HA -0.070 4.670 4.740 0.001 0.000 0.271 60 N C 0.940 176.389 175.510 -0.101 0.000 1.069 60 N CA -0.175 52.842 53.050 -0.054 0.000 0.965 60 N CB 0.783 39.204 38.487 -0.109 0.000 1.092 60 N HN 0.223 nan 8.380 nan 0.000 0.476 61 Y N 3.126 123.417 120.300 -0.015 0.000 2.241 61 Y HA -0.129 4.422 4.550 0.001 0.000 0.286 61 Y C 1.680 177.370 175.900 -0.350 0.000 1.166 61 Y CA 0.992 59.108 58.100 0.027 0.000 1.203 61 Y CB -0.604 37.846 38.460 -0.017 0.000 0.977 61 Y HN 0.480 nan 8.280 nan 0.000 0.529 62 L N 1.129 121.772 121.223 -0.968 0.000 2.349 62 L HA -0.195 4.145 4.340 0.001 0.000 0.220 62 L C 2.363 178.714 176.870 -0.865 0.000 1.130 62 L CA 1.475 55.561 54.840 -1.257 0.000 0.791 62 L CB -0.778 40.249 42.059 -1.720 0.000 0.918 62 L HN 0.533 nan 8.230 nan 0.000 0.444 63 S N -2.220 113.229 115.700 -0.418 0.000 2.561 63 S HA -0.079 4.392 4.470 0.001 0.000 0.225 63 S C 1.632 176.128 174.600 -0.173 0.000 0.977 63 S CA 0.844 58.952 58.200 -0.153 0.000 0.926 63 S CB -0.493 62.702 63.200 -0.009 0.000 0.769 63 S HN 0.563 nan 8.310 nan 0.000 0.533 64 T N -1.702 112.789 114.554 -0.105 0.000 3.054 64 T HA 0.272 4.623 4.350 0.001 0.000 0.255 64 T C 0.172 174.941 174.700 0.115 0.000 1.035 64 T CA -0.511 61.617 62.100 0.047 0.000 0.941 64 T CB -0.478 68.521 68.868 0.219 0.000 1.026 64 T HN 0.573 nan 8.240 nan 0.000 0.533 65 H N -0.346 118.555 119.070 -0.281 0.000 2.467 65 H HA 0.506 5.062 4.556 0.001 0.000 0.331 65 H C -1.223 173.847 175.328 -0.431 0.000 1.120 65 H CA -1.131 54.789 56.048 -0.212 0.000 1.270 65 H CB 0.983 30.672 29.762 -0.121 0.000 1.466 65 H HN 0.307 nan 8.280 nan 0.000 0.504 66 W N 0.624 122.022 121.300 0.163 0.000 3.083 66 W HA 0.296 4.957 4.660 0.001 0.000 0.333 66 W C -0.666 175.924 176.519 0.118 0.000 1.217 66 W CA -0.719 56.713 57.345 0.144 0.000 1.170 66 W CB 1.538 31.086 29.460 0.148 0.000 1.437 66 W HN 0.463 nan 8.180 nan 0.000 0.557 67 E N 1.664 122.104 120.200 0.401 0.000 2.151 67 E HA 0.363 4.713 4.350 0.001 0.000 0.275 67 E C -1.319 175.398 176.600 0.195 0.000 0.936 67 E CA -1.175 55.361 56.400 0.228 0.000 0.777 67 E CB 1.864 31.666 29.700 0.170 0.000 1.108 67 E HN 0.225 nan 8.360 nan 0.000 0.401 68 L N 6.311 127.603 121.223 0.116 0.000 2.260 68 L HA 0.397 4.738 4.340 0.001 0.000 0.289 68 L C -0.704 176.154 176.870 -0.021 0.000 1.057 68 L CA -0.056 54.793 54.840 0.015 0.000 0.811 68 L CB 0.256 42.319 42.059 0.007 0.000 1.184 68 L HN 0.432 nan 8.230 nan 0.000 0.429 69 I N 0.824 121.354 120.570 -0.066 0.000 2.545 69 I HA 0.574 4.745 4.170 0.001 0.000 0.292 69 I C -1.051 175.035 176.117 -0.052 0.000 1.040 69 I CA -0.863 60.419 61.300 -0.030 0.000 1.068 69 I CB 1.929 39.938 38.000 0.015 0.000 1.251 69 I HN 0.329 nan 8.210 nan 0.000 0.424 70 D N 4.135 124.522 120.400 -0.021 0.000 2.304 70 D HA 0.171 4.811 4.640 0.001 0.000 0.247 70 D C -1.013 175.322 176.300 0.058 0.000 1.089 70 D CA 0.404 54.401 54.000 -0.003 0.000 0.910 70 D CB 0.976 41.770 40.800 -0.011 0.000 1.199 70 D HN 0.523 nan 8.370 nan 0.000 0.426 71 Y N 2.052 122.323 120.300 -0.048 0.000 2.350 71 Y HA 0.123 4.673 4.550 0.001 0.000 0.340 71 Y C 0.937 176.838 175.900 0.001 0.000 1.006 71 Y CA -0.423 57.667 58.100 -0.017 0.000 1.166 71 Y CB 0.893 39.350 38.460 -0.005 0.000 1.168 71 Y HN 0.128 nan 8.280 nan 0.000 0.502 72 K N 3.841 123.896 120.400 -0.576 0.000 2.400 72 K HA 0.186 4.507 4.320 0.001 0.000 0.194 72 K C 0.906 177.175 176.600 -0.551 0.000 1.033 72 K CA 0.485 56.515 56.287 -0.429 0.000 1.021 72 K CB -0.196 32.149 32.500 -0.258 0.000 0.808 72 K HN 0.794 nan 8.250 nan 0.000 0.505 73 G N 1.725 109.844 108.800 -1.136 0.000 2.664 73 G HA2 0.033 3.994 3.960 0.001 0.000 0.242 73 G HA3 0.033 3.994 3.960 0.001 0.000 0.242 73 G C 0.415 175.189 174.900 -0.211 0.000 1.225 73 G CA -0.284 44.447 45.100 -0.616 0.000 0.849 73 G HN -0.027 nan 8.290 nan 0.000 0.581 74 K N 0.056 120.380 120.400 -0.128 0.000 2.413 74 K HA 0.063 4.384 4.320 0.001 0.000 0.204 74 K C 1.590 178.115 176.600 -0.125 0.000 1.041 74 K CA 0.018 56.256 56.287 -0.082 0.000 1.082 74 K CB 0.919 33.372 32.500 -0.078 0.000 0.871 74 K HN 0.748 nan 8.250 nan 0.000 0.535 75 E N -0.308 119.729 120.200 -0.272 0.000 2.502 75 E HA -0.078 4.272 4.350 0.001 0.000 0.194 75 E C -0.056 176.223 176.600 -0.534 0.000 1.062 75 E CA 0.445 56.579 56.400 -0.444 0.000 0.867 75 E CB -0.099 29.244 29.700 -0.595 0.000 0.888 75 E HN 0.229 nan 8.360 nan 0.000 0.510 76 Y N 0.662 120.985 120.300 0.037 0.000 2.696 76 Y HA 0.288 4.839 4.550 0.001 0.000 0.260 76 Y C 1.519 177.426 175.900 0.012 0.000 1.165 76 Y CA -0.723 57.380 58.100 0.005 0.000 1.189 76 Y CB 0.587 39.044 38.460 -0.006 0.000 1.180 76 Y HN -0.101 nan 8.280 nan 0.000 0.538 77 E N 1.229 121.488 120.200 0.098 0.000 2.106 77 E HA -0.179 4.171 4.350 0.001 0.000 0.192 77 E C 1.978 178.615 176.600 0.061 0.000 0.984 77 E CA 1.063 57.505 56.400 0.071 0.000 0.806 77 E CB -0.010 29.708 29.700 0.031 0.000 0.750 77 E HN 0.643 nan 8.360 nan 0.000 0.458 78 K N 0.604 121.035 120.400 0.051 0.000 2.147 78 K HA -0.093 4.228 4.320 0.001 0.000 0.205 78 K C 1.743 178.374 176.600 0.053 0.000 1.049 78 K CA 1.179 57.491 56.287 0.043 0.000 0.936 78 K CB -0.127 32.391 32.500 0.030 0.000 0.722 78 K HN 0.140 nan 8.250 nan 0.000 0.446 79 L N 0.418 121.681 121.223 0.066 0.000 2.766 79 L HA 0.269 4.610 4.340 0.001 0.000 0.242 79 L C 2.282 179.193 176.870 0.069 0.000 1.136 79 L CA -0.309 54.569 54.840 0.064 0.000 0.933 79 L CB 0.075 42.164 42.059 0.051 0.000 1.241 79 L HN 0.132 nan 8.230 nan 0.000 0.522 80 R N 1.072 121.619 120.500 0.078 0.000 2.139 80 R HA -0.250 4.090 4.340 0.001 0.000 0.243 80 R C 0.564 176.908 176.300 0.073 0.000 1.145 80 R CA 1.614 57.761 56.100 0.078 0.000 0.976 80 R CB -0.071 30.280 30.300 0.085 0.000 0.866 80 R HN 0.238 nan 8.270 nan 0.000 0.449 81 D N -1.828 118.614 120.400 0.070 0.000 2.751 81 D HA -0.176 4.465 4.640 0.001 0.000 0.233 81 D C 0.507 176.849 176.300 0.070 0.000 1.149 81 D CA 1.451 55.494 54.000 0.071 0.000 0.682 81 D CB -1.390 39.458 40.800 0.080 0.000 1.068 81 D HN 0.643 nan 8.370 nan 0.000 0.429 82 G N -2.321 106.519 108.800 0.065 0.000 2.189 82 G HA2 -0.164 3.797 3.960 0.001 0.000 0.267 82 G HA3 -0.164 3.797 3.960 0.001 0.000 0.267 82 G C 0.752 175.697 174.900 0.075 0.000 0.975 82 G CA 0.660 45.798 45.100 0.065 0.000 0.644 82 G HN 1.085 nan 8.290 nan 0.000 0.537 83 G N -1.272 107.577 108.800 0.081 0.000 2.557 83 G HA2 0.576 4.536 3.960 0.001 0.000 0.292 83 G HA3 0.576 4.536 3.960 0.001 0.000 0.292 83 G C -0.193 174.754 174.900 0.079 0.000 1.237 83 G CA 0.450 45.605 45.100 0.092 0.000 0.978 83 G HN 0.543 nan 8.290 nan 0.000 0.498 84 T N 1.314 115.913 114.554 0.074 0.000 2.756 84 T HA 0.371 4.721 4.350 0.001 0.000 0.290 84 T C 0.388 175.108 174.700 0.034 0.000 0.985 84 T CA -0.188 61.941 62.100 0.049 0.000 0.955 84 T CB 0.679 69.565 68.868 0.030 0.000 0.930 84 T HN 0.252 nan 8.240 nan 0.000 0.451 85 L N 4.748 126.006 121.223 0.058 0.000 2.410 85 L HA 0.558 4.899 4.340 0.001 0.000 0.273 85 L C 0.514 177.406 176.870 0.037 0.000 1.152 85 L CA -0.295 54.586 54.840 0.069 0.000 0.855 85 L CB 0.115 42.293 42.059 0.198 0.000 1.129 85 L HN 0.442 nan 8.230 nan 0.000 0.463 86 V N 1.057 120.934 119.914 -0.062 0.000 3.181 86 V HA 0.633 4.754 4.120 0.001 0.000 0.307 86 V C -1.094 174.830 176.094 -0.284 0.000 1.310 86 V CA -0.865 61.329 62.300 -0.176 0.000 1.067 86 V CB 2.242 33.857 31.823 -0.347 0.000 1.081 86 V HN 0.791 nan 8.190 nan 0.000 0.453 87 Q N 0.163 119.734 119.800 -0.382 0.000 2.379 87 Q HA 0.629 4.970 4.340 0.001 0.000 0.278 87 Q C -2.163 173.524 176.000 -0.521 0.000 1.068 87 Q CA -0.415 55.190 55.803 -0.331 0.000 0.816 87 Q CB 3.091 31.783 28.738 -0.077 0.000 1.387 87 Q HN 0.737 nan 8.270 nan 0.000 0.413 88 F N 1.532 121.480 119.950 -0.002 0.000 2.332 88 F HA 0.388 4.916 4.527 0.001 0.000 0.368 88 F C 0.284 176.196 175.800 0.187 0.000 1.110 88 F CA -0.661 57.281 58.000 -0.096 0.000 1.087 88 F CB 0.930 39.502 39.000 -0.712 0.000 1.235 88 F HN 0.140 nan 8.300 nan 0.000 0.470 89 K N 2.752 123.402 120.400 0.417 0.000 2.130 89 K HA 0.599 4.919 4.320 0.001 0.000 0.268 89 K C -0.632 176.263 176.600 0.490 0.000 0.983 89 K CA -0.597 55.934 56.287 0.407 0.000 0.893 89 K CB 1.323 33.953 32.500 0.216 0.000 1.066 89 K HN 0.414 nan 8.250 nan 0.000 0.450 90 V N 3.621 123.733 119.914 0.329 0.000 2.715 90 V HA -0.010 4.110 4.120 0.001 0.000 0.299 90 V C 0.302 176.419 176.094 0.038 0.000 1.054 90 V CA -0.565 61.777 62.300 0.070 0.000 1.077 90 V CB 1.336 33.026 31.823 -0.221 0.000 0.972 90 V HN 0.552 nan 8.190 nan 0.000 0.484 91 V N 5.386 125.328 119.914 0.046 0.000 2.450 91 V HA 0.361 4.481 4.120 0.001 0.000 0.281 91 V C 1.249 177.381 176.094 0.063 0.000 1.019 91 V CA 1.544 63.891 62.300 0.077 0.000 1.062 91 V CB 0.083 31.958 31.823 0.086 0.000 0.979 91 V HN 1.349 nan 8.190 nan 0.000 0.477 92 G N 4.167 112.996 108.800 0.049 0.000 2.160 92 G HA2 0.092 4.052 3.960 0.001 0.000 0.244 92 G HA3 0.092 4.052 3.960 0.001 0.000 0.244 92 G C 0.073 174.977 174.900 0.006 0.000 1.022 92 G CA 0.200 45.325 45.100 0.042 0.000 0.741 92 G HN 1.821 nan 8.290 nan 0.000 0.508 93 A N -1.516 121.285 122.820 -0.032 0.000 2.604 93 A HA 0.977 5.297 4.320 0.001 0.000 0.295 93 A C 0.381 177.968 177.584 0.005 0.000 1.067 93 A CA 0.196 52.208 52.037 -0.040 0.000 0.683 93 A CB 0.683 19.541 19.000 -0.237 0.000 1.281 93 A HN 1.894 nan 8.150 nan 0.000 0.407 94 A N 1.227 124.076 122.820 0.048 0.000 2.416 94 A HA 0.377 4.698 4.320 0.001 0.000 0.252 94 A C 0.438 178.076 177.584 0.091 0.000 1.353 94 A CA 0.336 52.414 52.037 0.069 0.000 0.996 94 A CB -0.506 18.534 19.000 0.067 0.000 0.961 94 A HN 0.443 nan 8.150 nan 0.000 0.523 95 K N -0.743 119.714 120.400 0.094 0.000 2.203 95 K HA 0.589 4.910 4.320 0.001 0.000 0.251 95 K C -1.059 175.675 176.600 0.223 0.000 0.944 95 K CA -0.340 56.037 56.287 0.150 0.000 0.829 95 K CB 1.845 34.457 32.500 0.186 0.000 1.125 95 K HN 0.257 nan 8.250 nan 0.000 0.430 96 C N 1.294 120.750 119.300 0.260 0.000 2.848 96 C HA 0.439 4.899 4.460 0.001 0.000 0.317 96 C C -0.201 175.022 174.990 0.389 0.000 1.260 96 C CA -1.007 58.217 59.018 0.343 0.000 1.656 96 C CB 0.807 28.680 27.740 0.221 0.000 2.174 96 C HN 0.879 nan 8.230 nan 0.000 0.479 97 F N 2.241 122.305 119.950 0.190 0.000 2.518 97 F HA 0.496 5.024 4.527 0.001 0.000 0.359 97 F C 0.232 176.151 175.800 0.199 0.000 1.118 97 F CA 0.058 58.071 58.000 0.022 0.000 1.287 97 F CB 0.367 38.919 39.000 -0.748 0.000 1.132 97 F HN 0.695 nan 8.300 nan 0.000 0.587 98 A N 7.372 129.688 122.820 -0.840 0.000 2.427 98 A HA 0.453 4.773 4.320 0.001 0.000 0.298 98 A C -1.497 175.700 177.584 -0.645 0.000 1.036 98 A CA -0.617 51.141 52.037 -0.464 0.000 0.701 98 A CB 0.344 19.262 19.000 -0.136 0.000 1.250 98 A HN 0.886 nan 8.150 nan 0.000 0.412 99 F N 4.688 124.401 119.950 -0.396 0.000 2.389 99 F HA 0.537 5.064 4.527 0.001 0.000 0.337 99 F C -1.355 174.382 175.800 -0.105 0.000 1.112 99 F CA -2.239 55.657 58.000 -0.172 0.000 1.192 99 F CB 1.803 40.884 39.000 0.134 0.000 1.185 99 F HN 0.414 nan 8.300 nan 0.000 0.552 100 P HA 0.134 nan 4.420 nan 0.000 0.218 100 P C -0.172 177.239 177.300 0.184 0.000 1.826 100 P CA -0.070 63.301 63.100 0.452 0.000 0.946 100 P CB -0.132 31.645 31.700 0.128 0.000 1.728 101 G N 1.759 110.604 108.800 0.075 0.000 2.305 101 G HA2 -0.061 3.899 3.960 0.001 0.000 0.281 101 G HA3 -0.061 3.899 3.960 0.001 0.000 0.281 101 G C 0.867 175.799 174.900 0.054 0.000 1.085 101 G CA -0.145 44.946 45.100 -0.016 0.000 1.211 101 G HN 0.255 nan 8.290 nan 0.000 0.421 102 E N 2.227 122.460 120.200 0.054 0.000 2.085 102 E HA 0.068 4.418 4.350 0.001 0.000 0.194 102 E C 1.579 178.235 176.600 0.093 0.000 0.994 102 E CA 1.098 57.538 56.400 0.067 0.000 0.801 102 E CB 0.046 29.774 29.700 0.046 0.000 0.743 102 E HN 0.564 nan 8.360 nan 0.000 0.453 103 G N -0.171 108.684 108.800 0.092 0.000 3.003 103 G HA2 0.373 4.333 3.960 0.001 0.000 0.243 103 G HA3 0.373 4.333 3.960 0.001 0.000 0.243 103 G C -0.677 174.312 174.900 0.148 0.000 1.176 103 G CA -0.149 45.042 45.100 0.152 0.000 0.812 103 G HN 0.173 nan 8.290 nan 0.000 0.584 104 T N -2.302 112.379 114.554 0.213 0.000 2.874 104 T HA 0.614 4.965 4.350 0.001 0.000 0.281 104 T C 0.029 174.810 174.700 0.136 0.000 0.994 104 T CA 0.196 62.431 62.100 0.225 0.000 1.015 104 T CB 1.719 70.793 68.868 0.343 0.000 1.028 104 T HN 0.727 nan 8.240 nan 0.000 0.523 105 T N -0.332 114.294 114.554 0.121 0.000 2.838 105 T HA 0.317 4.667 4.350 0.001 0.000 0.292 105 T C -1.104 173.656 174.700 0.099 0.000 1.113 105 T CA -0.716 61.432 62.100 0.080 0.000 1.008 105 T CB 1.577 70.462 68.868 0.029 0.000 1.259 105 T HN 0.819 nan 8.240 nan 0.000 0.520 106 D N 0.713 121.159 120.400 0.077 0.000 2.533 106 D HA 0.001 4.642 4.640 0.001 0.000 0.236 106 D C 1.201 177.548 176.300 0.080 0.000 1.137 106 D CA 0.053 54.099 54.000 0.077 0.000 0.867 106 D CB 0.668 41.504 40.800 0.060 0.000 1.170 106 D HN 0.591 nan 8.370 nan 0.000 0.474 107 C N 3.896 123.248 119.300 0.087 0.000 2.422 107 C HA -0.064 4.396 4.460 0.001 0.000 0.286 107 C C 2.185 177.216 174.990 0.069 0.000 1.412 107 C CA 0.150 59.218 59.018 0.084 0.000 1.786 107 C CB -0.412 27.385 27.740 0.094 0.000 1.835 107 C HN 0.527 nan 8.230 nan 0.000 0.533 108 K N 0.849 121.288 120.400 0.066 0.000 2.366 108 K HA 0.010 4.330 4.320 0.001 0.000 0.198 108 K C 0.529 177.160 176.600 0.051 0.000 1.044 108 K CA 0.719 57.043 56.287 0.063 0.000 0.973 108 K CB -0.496 32.037 32.500 0.055 0.000 0.767 108 K HN 0.402 nan 8.250 nan 0.000 0.475 109 D N 1.073 121.502 120.400 0.048 0.000 2.517 109 D HA 0.023 4.664 4.640 0.001 0.000 0.220 109 D C 1.284 177.578 176.300 -0.009 0.000 1.158 109 D CA -0.166 53.864 54.000 0.050 0.000 0.992 109 D CB -0.221 40.641 40.800 0.102 0.000 1.058 109 D HN 0.154 nan 8.370 nan 0.000 0.516 110 I N -0.779 119.765 120.570 -0.043 0.000 2.286 110 I HA -0.159 4.012 4.170 0.001 0.000 0.248 110 I C 1.127 177.093 176.117 -0.251 0.000 1.115 110 I CA 0.867 62.077 61.300 -0.150 0.000 1.392 110 I CB -0.108 37.856 38.000 -0.060 0.000 1.065 110 I HN -0.040 nan 8.210 nan 0.000 0.418 111 D N 0.798 121.072 120.400 -0.209 0.000 2.228 111 D HA -0.173 4.467 4.640 0.001 0.000 0.203 111 D C 1.980 177.874 176.300 -0.675 0.000 0.988 111 D CA 1.378 55.124 54.000 -0.424 0.000 0.864 111 D CB -0.229 40.277 40.800 -0.489 0.000 0.928 111 D HN 0.609 nan 8.370 nan 0.000 0.469 112 H N -2.052 116.875 119.070 -0.239 0.000 2.874 112 H HA 0.199 4.755 4.556 0.001 0.000 0.264 112 H C 1.408 176.554 175.328 -0.303 0.000 1.007 112 H CA 1.094 56.989 56.048 -0.254 0.000 1.207 112 H CB 0.631 30.306 29.762 -0.145 0.000 1.487 112 H HN 0.194 nan 8.280 nan 0.000 0.505 113 T N -1.733 112.689 114.554 -0.221 0.000 3.044 113 T HA 0.227 4.577 4.350 0.001 0.000 0.260 113 T C 0.581 175.091 174.700 -0.317 0.000 1.019 113 T CA -0.100 61.913 62.100 -0.145 0.000 0.921 113 T CB -0.098 68.765 68.868 -0.008 0.000 1.053 113 T HN -0.164 nan 8.240 nan 0.000 0.533 114 V N 2.729 122.260 119.914 -0.638 0.000 2.383 114 V HA 0.541 4.661 4.120 0.001 0.000 0.275 114 V C -0.667 174.922 176.094 -0.842 0.000 1.036 114 V CA -0.825 61.063 62.300 -0.686 0.000 0.889 114 V CB 0.106 31.379 31.823 -0.916 0.000 0.985 114 V HN 0.317 nan 8.190 nan 0.000 0.459 115 F N 2.872 122.678 119.950 -0.240 0.000 2.572 115 F HA 0.577 5.105 4.527 0.001 0.000 0.342 115 F C 0.452 176.175 175.800 -0.130 0.000 1.064 115 F CA -0.873 57.047 58.000 -0.132 0.000 1.008 115 F CB 1.369 40.394 39.000 0.042 0.000 1.303 115 F HN 0.405 nan 8.300 nan 0.000 0.492 116 N N 1.321 120.112 118.700 0.153 0.000 2.540 116 N HA 0.316 5.057 4.740 0.001 0.000 0.275 116 N C -1.725 173.854 175.510 0.114 0.000 1.053 116 N CA -0.319 52.782 53.050 0.084 0.000 0.876 116 N CB 0.668 39.189 38.487 0.056 0.000 1.284 116 N HN 0.497 nan 8.380 nan 0.000 0.518 117 L N 3.872 125.144 121.223 0.081 0.000 2.313 117 L HA 0.417 4.757 4.340 0.001 0.000 0.282 117 L C 0.054 177.046 176.870 0.204 0.000 1.092 117 L CA -0.284 54.624 54.840 0.113 0.000 0.831 117 L CB 0.586 42.618 42.059 -0.044 0.000 1.159 117 L HN 0.361 nan 8.230 nan 0.000 0.442 118 I N 5.725 126.463 120.570 0.281 0.000 2.355 118 I HA 0.345 4.516 4.170 0.001 0.000 0.288 118 I C -2.026 174.244 176.117 0.255 0.000 0.999 118 I CA -2.080 59.350 61.300 0.218 0.000 1.163 118 I CB 1.639 39.711 38.000 0.119 0.000 1.316 118 I HN 0.309 nan 8.210 nan 0.000 0.454 119 P HA 0.278 nan 4.420 nan 0.000 0.274 119 P C -0.461 176.769 177.300 -0.116 0.000 1.231 119 P CA 0.091 63.161 63.100 -0.050 0.000 0.790 119 P CB 1.100 32.832 31.700 0.055 0.000 0.951 120 T N -1.266 113.142 114.554 -0.244 0.000 2.888 120 T HA 0.298 4.648 4.350 0.001 0.000 0.288 120 T C 1.141 175.770 174.700 -0.118 0.000 1.063 120 T CA -0.732 61.290 62.100 -0.130 0.000 1.010 120 T CB 0.514 69.313 68.868 -0.115 0.000 1.214 120 T HN 0.404 nan 8.240 nan 0.000 0.533 121 N N -0.006 118.656 118.700 -0.063 0.000 2.515 121 N HA -0.065 4.676 4.740 0.001 0.000 0.185 121 N C 1.239 176.712 175.510 -0.060 0.000 1.109 121 N CA 1.055 54.075 53.050 -0.051 0.000 0.903 121 N CB -0.558 37.913 38.487 -0.027 0.000 0.969 121 N HN 0.813 nan 8.380 nan 0.000 0.450 122 T N -5.749 108.755 114.554 -0.082 0.000 3.001 122 T HA 0.436 4.786 4.350 0.001 0.000 0.251 122 T C 1.319 175.962 174.700 -0.094 0.000 1.040 122 T CA 0.476 62.533 62.100 -0.072 0.000 0.985 122 T CB 0.183 69.017 68.868 -0.056 0.000 1.011 122 T HN 0.305 nan 8.240 nan 0.000 0.509 123 G N 1.160 109.856 108.800 -0.174 0.000 2.195 123 G HA2 0.057 4.018 3.960 0.001 0.000 0.224 123 G HA3 0.057 4.018 3.960 0.001 0.000 0.224 123 G C 0.324 175.054 174.900 -0.283 0.000 0.990 123 G CA -0.147 44.832 45.100 -0.202 0.000 0.639 123 G HN 1.091 nan 8.290 nan 0.000 0.514 124 A N -0.400 122.270 122.820 -0.249 0.000 2.287 124 A HA 0.847 5.167 4.320 0.001 0.000 0.273 124 A C -0.471 176.910 177.584 -0.339 0.000 1.091 124 A CA -0.030 51.924 52.037 -0.138 0.000 0.817 124 A CB 0.568 19.532 19.000 -0.059 0.000 1.069 124 A HN 0.704 nan 8.150 nan 0.000 0.492 125 F N -0.716 119.296 119.950 0.103 0.000 2.563 125 F HA 0.540 5.068 4.527 0.001 0.000 0.316 125 F C -0.288 175.619 175.800 0.177 0.000 1.076 125 F CA -0.499 57.574 58.000 0.121 0.000 0.921 125 F CB 1.969 41.045 39.000 0.126 0.000 1.209 125 F HN 0.304 nan 8.300 nan 0.000 0.462 126 L N 3.617 125.014 121.223 0.289 0.000 2.307 126 L HA 0.532 4.873 4.340 0.001 0.000 0.282 126 L C -0.607 176.413 176.870 0.250 0.000 1.051 126 L CA -0.094 54.877 54.840 0.219 0.000 0.804 126 L CB 1.167 43.209 42.059 -0.028 0.000 1.197 126 L HN 0.398 nan 8.230 nan 0.000 0.431 127 I N 4.027 124.734 120.570 0.228 0.000 2.418 127 I HA 0.370 4.541 4.170 0.001 0.000 0.287 127 I C -0.396 175.815 176.117 0.157 0.000 1.008 127 I CA -0.713 60.643 61.300 0.094 0.000 1.104 127 I CB 1.164 39.022 38.000 -0.237 0.000 1.264 127 I HN 0.509 nan 8.210 nan 0.000 0.438 128 K N 4.646 125.166 120.400 0.200 0.000 2.238 128 K HA 0.405 4.725 4.320 0.001 0.000 0.239 128 K C -0.951 175.800 176.600 0.253 0.000 0.987 128 K CA -0.907 55.514 56.287 0.224 0.000 0.857 128 K CB 1.835 34.430 32.500 0.158 0.000 1.154 128 K HN 0.576 nan 8.250 nan 0.000 0.439 129 D N -0.099 120.392 120.400 0.151 0.000 2.255 129 D HA 0.144 4.785 4.640 0.001 0.000 0.249 129 D C 0.490 176.629 176.300 -0.268 0.000 1.078 129 D CA -0.431 53.481 54.000 -0.146 0.000 0.896 129 D CB 1.798 42.499 40.800 -0.165 0.000 1.194 129 D HN 0.489 nan 8.370 nan 0.000 0.429 130 A N 2.867 125.382 122.820 -0.509 0.000 1.902 130 A HA -0.165 4.156 4.320 0.001 0.000 0.217 130 A C 2.031 179.305 177.584 -0.517 0.000 1.181 130 A CA 1.028 52.724 52.037 -0.568 0.000 0.623 130 A CB -0.651 17.727 19.000 -1.037 0.000 0.818 130 A HN 0.590 nan 8.150 nan 0.000 0.443 131 L N -0.404 120.459 121.223 -0.600 0.000 1.976 131 L HA -0.096 4.244 4.340 0.001 0.000 0.209 131 L C 2.203 178.924 176.870 -0.247 0.000 1.071 131 L CA 1.986 56.625 54.840 -0.335 0.000 0.746 131 L CB -0.315 41.527 42.059 -0.362 0.000 0.890 131 L HN 0.400 nan 8.230 nan 0.000 0.432 132 L N -1.425 119.585 121.223 -0.354 0.000 2.416 132 L HA 0.289 4.630 4.340 0.001 0.000 0.216 132 L C 1.504 178.205 176.870 -0.282 0.000 1.098 132 L CA 0.531 55.077 54.840 -0.490 0.000 0.840 132 L CB -0.519 40.900 42.059 -1.067 0.000 0.981 132 L HN 0.523 nan 8.230 nan 0.000 0.462 133 G N 0.219 108.955 108.800 -0.107 0.000 2.147 133 G HA2 -0.266 3.695 3.960 0.001 0.000 0.244 133 G HA3 -0.266 3.695 3.960 0.001 0.000 0.244 133 G C -0.007 175.088 174.900 0.324 0.000 1.005 133 G CA -0.325 44.826 45.100 0.086 0.000 0.713 133 G HN 0.067 nan 8.290 nan 0.000 0.515 134 F N -0.024 119.954 119.950 0.047 0.000 2.377 134 F HA 0.617 5.145 4.527 0.001 0.000 0.328 134 F C 1.210 177.090 175.800 0.133 0.000 1.094 134 F CA -2.049 56.004 58.000 0.087 0.000 1.093 134 F CB 1.076 40.114 39.000 0.064 0.000 1.214 134 F HN 0.100 nan 8.300 nan 0.000 0.518 135 c N 3.654 122.451 118.600 0.329 0.000 2.388 135 c HA 0.445 5.015 4.570 0.001 0.000 0.362 135 c C 0.575 174.837 174.090 0.287 0.000 1.266 135 c CA -0.882 55.615 56.329 0.281 0.000 2.028 135 c CB 0.209 42.898 42.510 0.298 0.000 2.440 135 c HN 0.735 nan 8.230 nan 0.000 0.547 136 M N 4.482 124.260 119.600 0.298 0.000 2.180 136 M HA 0.413 4.893 4.480 0.001 0.000 0.358 136 M C 0.306 176.834 176.300 0.379 0.000 1.233 136 M CA 0.539 56.027 55.300 0.313 0.000 1.114 136 M CB 0.610 33.260 32.600 0.084 0.000 1.594 136 M HN 0.944 nan 8.290 nan 0.000 0.467 137 T N 0.791 115.504 114.554 0.265 0.000 2.883 137 T HA 0.659 5.010 4.350 0.001 0.000 0.296 137 T C -0.939 173.782 174.700 0.036 0.000 1.117 137 T CA -0.910 61.207 62.100 0.029 0.000 1.006 137 T CB 1.830 70.475 68.868 -0.372 0.000 1.191 137 T HN 0.591 nan 8.240 nan 0.000 0.508 138 S N -0.539 115.006 115.700 -0.258 0.000 2.776 138 S HA 0.411 4.881 4.470 0.001 0.000 0.284 138 S C -0.730 173.665 174.600 -0.341 0.000 1.160 138 S CA -0.600 57.486 58.200 -0.190 0.000 1.051 138 S CB 0.556 63.616 63.200 -0.233 0.000 1.037 138 S HN 0.835 nan 8.310 nan 0.000 0.485 139 H N 2.023 121.018 119.070 -0.126 0.000 2.575 139 H HA 0.472 5.028 4.556 0.001 0.000 0.267 139 H C 0.239 175.481 175.328 -0.142 0.000 0.966 139 H CA 0.202 56.175 56.048 -0.125 0.000 1.165 139 H CB 0.504 30.219 29.762 -0.079 0.000 1.433 139 H HN 0.532 nan 8.280 nan 0.000 0.544 140 D N -1.621 118.747 120.400 -0.053 0.000 2.764 140 D HA 0.032 4.672 4.640 0.001 0.000 0.293 140 D C -1.030 175.210 176.300 -0.100 0.000 1.287 140 D CA -0.742 53.176 54.000 -0.138 0.000 0.768 140 D CB 0.642 41.426 40.800 -0.026 0.000 1.288 140 D HN -0.215 nan 8.370 nan 0.000 0.426 141 F N 1.848 121.788 119.950 -0.016 0.000 2.629 141 F HA 0.072 4.599 4.527 0.001 0.000 0.377 141 F C 1.619 177.416 175.800 -0.004 0.000 1.101 141 F CA 0.723 58.711 58.000 -0.020 0.000 1.301 141 F CB 0.016 39.004 39.000 -0.021 0.000 1.062 141 F HN 0.245 nan 8.300 nan 0.000 0.583 142 D N 0.391 120.916 120.400 0.210 0.000 2.983 142 D HA -0.268 4.373 4.640 0.001 0.000 0.225 142 D C -0.427 175.930 176.300 0.095 0.000 1.174 142 D CA 1.133 55.206 54.000 0.122 0.000 0.831 142 D CB -1.189 39.672 40.800 0.101 0.000 1.104 142 D HN 0.596 nan 8.370 nan 0.000 0.421 143 D N 0.240 120.691 120.400 0.086 0.000 2.349 143 D HA 0.510 5.151 4.640 0.001 0.000 0.232 143 D C -1.041 175.306 176.300 0.077 0.000 1.071 143 D CA -0.642 53.408 54.000 0.083 0.000 0.832 143 D CB 0.849 41.701 40.800 0.087 0.000 1.086 143 D HN 0.013 nan 8.370 nan 0.000 0.504 144 L N 4.405 125.670 121.223 0.071 0.000 2.409 144 L HA 0.633 4.973 4.340 0.001 0.000 0.272 144 L C -1.212 175.716 176.870 0.097 0.000 0.980 144 L CA -0.351 54.492 54.840 0.006 0.000 0.826 144 L CB 1.421 43.377 42.059 -0.172 0.000 1.268 144 L HN 0.525 nan 8.230 nan 0.000 0.407 145 R N 3.926 124.572 120.500 0.243 0.000 2.836 145 R HA 0.799 5.140 4.340 0.001 0.000 0.269 145 R C -1.712 175.032 176.300 0.740 0.000 1.010 145 R CA -1.071 55.363 56.100 0.558 0.000 0.930 145 R CB 1.751 32.241 30.300 0.317 0.000 1.218 145 R HN 0.427 nan 8.270 nan 0.000 0.473 146 L N 1.834 123.425 121.223 0.612 0.000 2.377 146 L HA 0.364 4.705 4.340 0.001 0.000 0.270 146 L C -1.025 175.979 176.870 0.225 0.000 0.991 146 L CA -0.012 55.082 54.840 0.423 0.000 0.851 146 L CB 1.135 43.264 42.059 0.115 0.000 1.218 146 L HN 0.771 nan 8.230 nan 0.000 0.420 147 E N 4.663 124.925 120.200 0.103 0.000 2.288 147 E HA 0.630 4.980 4.350 0.001 0.000 0.268 147 E C -2.834 173.493 176.600 -0.455 0.000 0.885 147 E CA -2.594 53.703 56.400 -0.172 0.000 0.767 147 E CB 1.384 31.056 29.700 -0.046 0.000 1.220 147 E HN 0.209 nan 8.360 nan 0.000 0.427 148 P HA -0.021 nan 4.420 nan 0.000 0.264 148 P C 0.170 177.373 177.300 -0.161 0.000 1.193 148 P CA -0.288 62.306 63.100 -0.843 0.000 0.763 148 P CB 0.231 31.502 31.700 -0.715 0.000 0.810 149 c N 1.793 120.413 118.600 0.034 0.000 2.976 149 c HA 0.761 5.331 4.570 0.001 0.000 0.274 149 c C 0.833 175.023 174.090 0.167 0.000 1.487 149 c CA -0.119 56.321 56.329 0.185 0.000 1.789 149 c CB -0.884 41.792 42.510 0.277 0.000 2.771 149 c HN 0.814 nan 8.230 nan 0.000 0.551 150 G N 2.252 111.121 108.800 0.115 0.000 2.631 150 G HA2 -0.056 3.905 3.960 0.001 0.000 0.504 150 G HA3 -0.056 3.905 3.960 0.001 0.000 0.504 150 G C 0.164 175.140 174.900 0.128 0.000 1.306 150 G CA -0.073 45.094 45.100 0.111 0.000 0.897 150 G HN 0.822 nan 8.290 nan 0.000 0.520 151 I N -2.075 118.559 120.570 0.107 0.000 2.500 151 I HA 0.360 4.531 4.170 0.001 0.000 0.252 151 I C 0.951 177.130 176.117 0.103 0.000 1.142 151 I CA 2.000 63.361 61.300 0.103 0.000 1.451 151 I CB -0.614 37.433 38.000 0.078 0.000 1.093 151 I HN 1.156 nan 8.210 nan 0.000 0.430 152 S N 0.228 115.991 115.700 0.105 0.000 2.541 152 S HA 0.560 5.030 4.470 0.001 0.000 0.271 152 S C 0.223 174.907 174.600 0.141 0.000 1.133 152 S CA -0.176 58.089 58.200 0.108 0.000 0.876 152 S CB 2.028 65.278 63.200 0.084 0.000 1.105 152 S HN 0.185 nan 8.310 nan 0.000 0.470 153 V N 0.943 120.951 119.914 0.157 0.000 3.578 153 V HA 0.429 4.549 4.120 0.001 0.000 0.290 153 V C 0.463 176.692 176.094 0.224 0.000 1.376 153 V CA -0.068 62.387 62.300 0.257 0.000 1.083 153 V CB -0.113 31.812 31.823 0.169 0.000 0.911 153 V HN 0.625 nan 8.190 nan 0.000 0.433 154 S N 1.968 117.749 115.700 0.134 0.000 2.563 154 S HA 0.412 4.883 4.470 0.001 0.000 0.294 154 S C 1.581 176.230 174.600 0.083 0.000 1.279 154 S CA 0.861 59.121 58.200 0.100 0.000 1.069 154 S CB 0.357 63.599 63.200 0.070 0.000 0.828 154 S HN 1.545 nan 8.310 nan 0.000 0.497 155 G N 3.002 111.844 108.800 0.070 0.000 2.257 155 G HA2 -0.302 3.658 3.960 0.001 0.000 0.267 155 G HA3 -0.302 3.658 3.960 0.001 0.000 0.267 155 G C 0.171 175.071 174.900 0.001 0.000 0.984 155 G CA 0.341 45.460 45.100 0.032 0.000 0.626 155 G HN 0.664 nan 8.290 nan 0.000 0.540 156 R N 0.850 121.361 120.500 0.018 0.000 2.531 156 R HA 0.565 4.906 4.340 0.001 0.000 0.273 156 R C 0.627 176.772 176.300 -0.258 0.000 1.070 156 R CA 0.472 56.468 56.100 -0.173 0.000 1.112 156 R CB 0.803 30.959 30.300 -0.240 0.000 1.049 156 R HN 0.371 nan 8.270 nan 0.000 0.508 157 T N -0.560 113.685 114.554 -0.516 0.000 2.855 157 T HA 0.627 4.977 4.350 0.001 0.000 0.281 157 T C -0.570 173.693 174.700 -0.727 0.000 1.007 157 T CA -0.678 61.203 62.100 -0.365 0.000 1.009 157 T CB 0.704 69.459 68.868 -0.188 0.000 0.983 157 T HN 0.319 nan 8.240 nan 0.000 0.455 158 F N 0.955 120.810 119.950 -0.160 0.000 2.593 158 F HA 0.634 5.162 4.527 0.001 0.000 0.320 158 F C 0.946 176.677 175.800 -0.116 0.000 1.060 158 F CA -1.112 56.746 58.000 -0.237 0.000 0.940 158 F CB 2.213 40.985 39.000 -0.381 0.000 1.268 158 F HN 0.857 nan 8.300 nan 0.000 0.475 159 S N 0.781 116.552 115.700 0.118 0.000 2.645 159 S HA 0.359 4.830 4.470 0.001 0.000 0.266 159 S C 0.926 175.587 174.600 0.102 0.000 1.258 159 S CA -0.771 57.487 58.200 0.097 0.000 0.990 159 S CB 0.675 63.937 63.200 0.102 0.000 0.967 159 S HN 0.708 nan 8.310 nan 0.000 0.556 160 L N 0.532 121.754 121.223 -0.002 0.000 2.263 160 L HA -0.153 4.187 4.340 0.001 0.000 0.216 160 L C 2.930 179.689 176.870 -0.185 0.000 1.111 160 L CA 1.366 56.150 54.840 -0.093 0.000 0.773 160 L CB -1.128 40.855 42.059 -0.127 0.000 0.906 160 L HN 0.943 nan 8.230 nan 0.000 0.439 161 A N -0.511 122.215 122.820 -0.156 0.000 1.978 161 A HA -0.226 4.094 4.320 0.001 0.000 0.220 161 A C 1.846 179.184 177.584 -0.410 0.000 1.170 161 A CA 1.515 53.313 52.037 -0.398 0.000 0.636 161 A CB -0.681 17.964 19.000 -0.592 0.000 0.810 161 A HN 0.487 nan 8.150 nan 0.000 0.448 162 Y N -0.207 119.954 120.300 -0.232 0.000 2.482 162 Y HA 0.128 4.679 4.550 0.001 0.000 0.270 162 Y C 0.929 176.714 175.900 -0.192 0.000 1.152 162 Y CA -0.027 57.993 58.100 -0.134 0.000 1.292 162 Y CB 0.180 38.606 38.460 -0.058 0.000 1.070 162 Y HN 0.377 nan 8.280 nan 0.000 0.528 163 Q N -0.397 119.286 119.800 -0.194 0.000 2.230 163 Q HA 0.242 4.582 4.340 0.001 0.000 0.253 163 Q C -1.519 174.158 176.000 -0.538 0.000 0.919 163 Q CA -0.439 55.243 55.803 -0.202 0.000 0.908 163 Q CB 1.207 29.884 28.738 -0.102 0.000 1.245 163 Q HN 0.208 nan 8.270 nan 0.000 0.437 164 W N 0.028 121.340 121.300 0.019 0.000 2.819 164 W HA 0.601 5.262 4.660 0.001 0.000 0.337 164 W C -0.109 176.455 176.519 0.074 0.000 1.077 164 W CA -0.874 56.470 57.345 -0.001 0.000 1.226 164 W CB 1.822 31.254 29.460 -0.047 0.000 1.419 164 W HN 0.682 nan 8.180 nan 0.000 0.502 165 G N 2.363 111.310 108.800 0.245 0.000 2.417 165 G HA2 0.653 4.613 3.960 0.001 0.000 0.320 165 G HA3 0.653 4.613 3.960 0.001 0.000 0.320 165 G C -1.173 173.839 174.900 0.187 0.000 1.204 165 G CA -0.807 44.418 45.100 0.209 0.000 0.923 165 G HN 0.492 nan 8.290 nan 0.000 0.466 166 I N 3.405 124.092 120.570 0.195 0.000 2.276 166 I HA 0.234 4.405 4.170 0.001 0.000 0.290 166 I C -0.121 176.053 176.117 0.094 0.000 1.109 166 I CA 0.003 61.358 61.300 0.092 0.000 1.229 166 I CB 0.234 38.233 38.000 -0.002 0.000 1.452 166 I HN 0.126 nan 8.210 nan 0.000 0.497 167 L N 6.951 128.222 121.223 0.080 0.000 2.298 167 L HA 0.645 4.985 4.340 0.001 0.000 0.268 167 L C -2.330 174.566 176.870 0.043 0.000 1.010 167 L CA -2.265 52.615 54.840 0.067 0.000 0.812 167 L CB 0.762 42.864 42.059 0.071 0.000 1.331 167 L HN 0.204 nan 8.230 nan 0.000 0.450 168 P HA 0.046 nan 4.420 nan 0.000 0.268 168 P C -2.543 174.734 177.300 -0.037 0.000 1.208 168 P CA -0.786 62.306 63.100 -0.014 0.000 0.777 168 P CB -0.446 31.242 31.700 -0.019 0.000 0.875 169 P HA 0.016 nan 4.420 nan 0.000 0.267 169 P C -0.338 176.876 177.300 -0.144 0.000 1.209 169 P CA -0.003 62.896 63.100 -0.335 0.000 0.763 169 P CB 0.024 31.201 31.700 -0.873 0.000 0.816 170 F N 4.262 124.203 119.950 -0.016 0.000 2.608 170 F HA 0.363 4.890 4.527 0.001 0.000 0.380 170 F C 0.855 176.726 175.800 0.119 0.000 1.083 170 F CA 1.960 60.003 58.000 0.073 0.000 1.266 170 F CB -0.063 39.005 39.000 0.114 0.000 1.076 170 F HN 0.744 nan 8.300 nan 0.000 0.574 171 G N 5.329 113.463 108.800 -1.110 0.000 2.302 171 G HA2 0.188 4.148 3.960 0.001 0.000 0.264 171 G HA3 0.188 4.148 3.960 0.001 0.000 0.264 171 G C -3.083 171.353 174.900 -0.774 0.000 1.335 171 G CA -0.532 43.876 45.100 -1.153 0.000 0.982 171 G HN 0.690 nan 8.290 nan 0.000 0.473 172 P HA 0.661 nan 4.420 nan 0.000 0.278 172 P C -0.432 176.698 177.300 -0.284 0.000 1.258 172 P CA 0.176 63.029 63.100 -0.411 0.000 0.811 172 P CB 1.568 33.052 31.700 -0.359 0.000 1.063 173 S N -1.301 114.289 115.700 -0.183 0.000 2.595 173 S HA 0.538 5.009 4.470 0.001 0.000 0.270 173 S C -1.309 173.238 174.600 -0.088 0.000 1.145 173 S CA -0.994 57.131 58.200 -0.125 0.000 0.825 173 S CB 1.903 65.032 63.200 -0.118 0.000 1.107 173 S HN 0.653 nan 8.310 nan 0.000 0.461 174 K N 1.022 121.384 120.400 -0.063 0.000 2.324 174 K HA 0.577 4.897 4.320 0.001 0.000 0.253 174 K C -0.985 175.593 176.600 -0.036 0.000 0.932 174 K CA -0.969 55.290 56.287 -0.045 0.000 0.799 174 K CB 1.267 33.746 32.500 -0.035 0.000 1.154 174 K HN 0.756 nan 8.250 nan 0.000 0.425 175 I N 4.916 125.468 120.570 -0.031 0.000 2.618 175 I HA -0.018 4.153 4.170 0.001 0.000 0.284 175 I C 0.210 176.316 176.117 -0.019 0.000 1.146 175 I CA -0.069 61.216 61.300 -0.024 0.000 1.425 175 I CB 0.359 38.346 38.000 -0.020 0.000 1.383 175 I HN 0.416 nan 8.210 nan 0.000 0.562 176 L N 7.099 128.312 121.223 -0.016 0.000 2.313 176 L HA 0.296 4.636 4.340 0.001 0.000 0.282 176 L C 0.158 177.022 176.870 -0.010 0.000 1.092 176 L CA -0.439 54.394 54.840 -0.012 0.000 0.831 176 L CB 0.267 42.319 42.059 -0.011 0.000 1.159 176 L HN 0.494 nan 8.230 nan 0.000 0.442 177 R N 3.919 124.414 120.500 -0.009 0.000 2.393 177 R HA 0.548 4.888 4.340 0.001 0.000 0.310 177 R C -1.740 174.556 176.300 -0.005 0.000 0.968 177 R CA -1.791 54.305 56.100 -0.007 0.000 0.867 177 R CB 0.751 31.047 30.300 -0.007 0.000 1.124 177 R HN 0.489 nan 8.270 nan 0.000 0.450 178 P HA 0.000 nan 4.420 nan 0.000 0.216 178 P CA 0.000 63.098 63.100 -0.004 0.000 0.800 178 P CB 0.000 31.698 31.700 -0.003 0.000 0.726