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 2bsw_1_A DATA FIRST_RESID 2 DATA SEQUENCE IEVKPINAED TYELRHRILR PNQPIEACXF ESDLLRGAFH LGGYYGGKLI DATA SEQUENCE SIASFHQAEH SELQGQKQYQ LRGXATLEGY REQKAGSSLI KHAEEILRKR DATA SEQUENCE GADLLWCNAR TSASGYYKKL GFSEQGEVFD TPPVGPHILX YKRIT 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.177 176.117 0.099 0.000 1.063 2 I CA 0.000 61.389 61.300 0.148 0.000 1.566 2 I CB 0.000 38.099 38.000 0.165 0.000 1.214 3 E N 4.301 124.569 120.200 0.113 0.000 2.151 3 E HA 0.602 4.957 4.350 0.009 0.000 0.275 3 E C -0.868 175.812 176.600 0.133 0.000 0.936 3 E CA -0.779 55.677 56.400 0.092 0.000 0.777 3 E CB 3.004 32.737 29.700 0.056 0.000 1.108 3 E HN 0.272 nan 8.360 nan 0.000 0.401 4 V N 4.091 124.035 119.914 0.050 0.000 2.407 4 V HA 0.309 4.435 4.120 0.009 0.000 0.278 4 V C -0.034 176.021 176.094 -0.064 0.000 1.037 4 V CA -0.420 61.867 62.300 -0.021 0.000 0.900 4 V CB 0.930 32.639 31.823 -0.190 0.000 0.983 4 V HN 0.596 nan 8.190 nan 0.000 0.459 5 K N 5.569 125.999 120.400 0.050 0.000 2.477 5 K HA 0.552 4.878 4.320 0.009 0.000 0.255 5 K C -2.890 173.771 176.600 0.101 0.000 0.952 5 K CA -1.916 54.402 56.287 0.051 0.000 0.826 5 K CB 2.630 35.166 32.500 0.061 0.000 1.331 5 K HN 0.332 nan 8.250 nan 0.000 0.437 6 P HA 0.134 nan 4.420 nan 0.000 0.271 6 P C -0.573 176.830 177.300 0.171 0.000 1.218 6 P CA -0.035 63.157 63.100 0.153 0.000 0.780 6 P CB 0.398 32.172 31.700 0.124 0.000 0.901 7 I N -1.064 119.628 120.570 0.202 0.000 3.145 7 I HA 0.539 4.715 4.170 0.009 0.000 0.313 7 I C -0.457 175.737 176.117 0.129 0.000 1.122 7 I CA -1.315 60.074 61.300 0.148 0.000 0.987 7 I CB 2.132 40.202 38.000 0.116 0.000 1.236 7 I HN 0.064 nan 8.210 nan 0.000 0.453 8 N N 1.581 120.289 118.700 0.013 0.000 2.476 8 N HA 0.347 5.093 4.740 0.009 0.000 0.275 8 N C 0.898 176.208 175.510 -0.333 0.000 1.190 8 N CA 0.016 53.032 53.050 -0.057 0.000 0.977 8 N CB 1.778 40.229 38.487 -0.060 0.000 1.200 8 N HN 0.867 nan 8.380 nan 0.000 0.515 9 A N 1.437 123.976 122.820 -0.468 0.000 1.892 9 A HA -0.219 4.107 4.320 0.009 0.000 0.218 9 A C 1.732 178.812 177.584 -0.840 0.000 1.188 9 A CA 1.719 53.264 52.037 -0.821 0.000 0.631 9 A CB -0.554 18.224 19.000 -0.369 0.000 0.822 9 A HN 0.754 nan 8.150 nan 0.000 0.447 10 E N 0.482 120.242 120.200 -0.733 0.000 2.265 10 E HA -0.138 4.217 4.350 0.009 0.000 0.196 10 E C 1.137 177.243 176.600 -0.823 0.000 0.996 10 E CA 1.183 56.948 56.400 -1.057 0.000 0.832 10 E CB -0.176 29.258 29.700 -0.444 0.000 0.756 10 E HN 0.586 nan 8.360 nan 0.000 0.491 11 D N -0.551 119.554 120.400 -0.493 0.000 2.348 11 D HA -0.081 4.564 4.640 0.009 0.000 0.216 11 D C 1.771 177.903 176.300 -0.281 0.000 0.970 11 D CA 1.426 55.250 54.000 -0.293 0.000 0.889 11 D CB -0.148 40.560 40.800 -0.153 0.000 0.912 11 D HN 0.352 nan 8.370 nan 0.000 0.524 12 T N -2.284 112.035 114.554 -0.392 0.000 3.054 12 T HA -0.089 4.266 4.350 0.009 0.000 0.259 12 T C 1.822 176.455 174.700 -0.112 0.000 1.092 12 T CA 0.123 62.082 62.100 -0.235 0.000 1.121 12 T CB -0.332 68.403 68.868 -0.222 0.000 0.912 12 T HN -0.059 nan 8.240 nan 0.000 0.489 13 Y N 2.245 122.439 120.300 -0.176 0.000 2.165 13 Y HA 0.042 4.597 4.550 0.008 0.000 0.286 13 Y C 2.582 178.429 175.900 -0.088 0.000 1.155 13 Y CA 0.571 58.571 58.100 -0.168 0.000 1.164 13 Y CB -1.046 37.318 38.460 -0.160 0.000 0.978 13 Y HN 0.437 nan 8.280 nan 0.000 0.513 14 E N 0.353 120.602 120.200 0.080 0.000 2.058 14 E HA -0.189 4.167 4.350 0.009 0.000 0.194 14 E C 2.031 178.670 176.600 0.065 0.000 0.997 14 E CA 1.388 57.826 56.400 0.064 0.000 0.801 14 E CB -0.319 29.390 29.700 0.015 0.000 0.746 14 E HN 0.444 nan 8.360 nan 0.000 0.450 15 L N 0.050 121.278 121.223 0.008 0.000 2.156 15 L HA -0.067 4.279 4.340 0.009 0.000 0.208 15 L C 2.787 179.661 176.870 0.006 0.000 1.095 15 L CA 0.733 55.567 54.840 -0.010 0.000 0.770 15 L CB -0.264 41.762 42.059 -0.055 0.000 0.914 15 L HN 0.079 nan 8.230 nan 0.000 0.439 16 R N -0.893 119.615 120.500 0.012 0.000 2.091 16 R HA -0.231 4.114 4.340 0.009 0.000 0.238 16 R C 2.314 178.645 176.300 0.052 0.000 1.136 16 R CA 1.758 57.868 56.100 0.017 0.000 0.959 16 R CB -0.481 29.772 30.300 -0.078 0.000 0.856 16 R HN 0.358 nan 8.270 nan 0.000 0.437 17 H N 0.676 119.733 119.070 -0.021 0.000 2.326 17 H HA 0.013 4.575 4.556 0.009 0.000 0.301 17 H C 2.025 177.350 175.328 -0.004 0.000 1.081 17 H CA 1.640 57.680 56.048 -0.013 0.000 1.334 17 H CB 0.199 29.949 29.762 -0.019 0.000 1.385 17 H HN 0.008 nan 8.280 nan 0.000 0.504 18 R N -0.390 120.090 120.500 -0.033 0.000 2.070 18 R HA -0.062 4.284 4.340 0.009 0.000 0.233 18 R C 2.357 178.596 176.300 -0.101 0.000 1.137 18 R CA 1.946 57.994 56.100 -0.086 0.000 0.945 18 R CB -0.144 30.152 30.300 -0.007 0.000 0.845 18 R HN 0.387 nan 8.270 nan 0.000 0.430 19 I N -0.084 120.451 120.570 -0.057 0.000 2.429 19 I HA -0.141 4.035 4.170 0.009 0.000 0.247 19 I C 2.023 178.117 176.117 -0.038 0.000 1.099 19 I CA 0.871 62.143 61.300 -0.047 0.000 1.422 19 I CB 0.008 37.986 38.000 -0.037 0.000 1.112 19 I HN 0.062 nan 8.210 nan 0.000 0.430 20 L N -0.099 121.118 121.223 -0.011 0.000 2.221 20 L HA 0.115 4.460 4.340 0.009 0.000 0.202 20 L C 1.055 177.937 176.870 0.021 0.000 1.074 20 L CA 0.725 55.583 54.840 0.030 0.000 0.795 20 L CB 0.025 42.149 42.059 0.108 0.000 0.960 20 L HN 0.056 nan 8.230 nan 0.000 0.458 21 R N -0.253 120.240 120.500 -0.012 0.000 2.795 21 R HA 0.170 4.515 4.340 0.009 0.000 0.320 21 R C -1.915 174.280 176.300 -0.175 0.000 1.223 21 R CA -0.935 55.153 56.100 -0.020 0.000 1.305 21 R CB 0.655 31.005 30.300 0.084 0.000 1.318 21 R HN 0.041 nan 8.270 nan 0.000 0.636 22 P HA -0.099 nan 4.420 nan 0.000 0.223 22 P C -0.040 177.123 177.300 -0.229 0.000 1.151 22 P CA 1.087 63.914 63.100 -0.456 0.000 0.787 22 P CB 0.233 31.774 31.700 -0.265 0.000 0.788 23 N N -1.245 117.399 118.700 -0.094 0.000 2.270 23 N HA 0.076 4.821 4.740 0.009 0.000 0.198 23 N C 0.533 176.058 175.510 0.025 0.000 1.117 23 N CA -0.106 52.932 53.050 -0.019 0.000 0.845 23 N CB 0.153 38.631 38.487 -0.014 0.000 0.980 23 N HN 0.279 nan 8.380 nan 0.000 0.486 24 Q N 0.406 120.237 119.800 0.052 0.000 2.297 24 Q HA 0.428 4.774 4.340 0.009 0.000 0.268 24 Q C -2.531 173.560 176.000 0.152 0.000 1.045 24 Q CA -2.173 53.681 55.803 0.085 0.000 0.861 24 Q CB 1.331 30.114 28.738 0.076 0.000 1.344 24 Q HN -0.028 nan 8.270 nan 0.000 0.452 25 P HA -0.033 nan 4.420 nan 0.000 0.270 25 P C 0.377 177.678 177.300 0.001 0.000 1.223 25 P CA -0.049 63.071 63.100 0.034 0.000 0.785 25 P CB 0.514 32.210 31.700 -0.006 0.000 0.923 26 I N 1.701 122.178 120.570 -0.156 0.000 2.315 26 I HA -0.280 3.895 4.170 0.009 0.000 0.251 26 I C 1.554 177.544 176.117 -0.211 0.000 1.125 26 I CA 1.840 62.989 61.300 -0.253 0.000 1.392 26 I CB -0.478 37.315 38.000 -0.346 0.000 1.065 26 I HN 0.313 nan 8.210 nan 0.000 0.424 27 E N 0.739 120.840 120.200 -0.164 0.000 2.209 27 E HA -0.163 4.192 4.350 0.009 0.000 0.196 27 E C 2.191 178.722 176.600 -0.115 0.000 0.993 27 E CA 1.218 57.519 56.400 -0.165 0.000 0.819 27 E CB -0.558 29.082 29.700 -0.101 0.000 0.745 27 E HN 0.628 nan 8.360 nan 0.000 0.477 28 A N -0.209 122.588 122.820 -0.038 0.000 2.121 28 A HA -0.077 4.249 4.320 0.009 0.000 0.218 28 A C 1.228 178.874 177.584 0.102 0.000 1.154 28 A CA 0.472 52.539 52.037 0.050 0.000 0.679 28 A CB -0.332 18.717 19.000 0.082 0.000 0.795 28 A HN 0.295 nan 8.150 nan 0.000 0.458 32 E N 0.473 120.759 120.200 0.142 0.000 2.204 32 E HA -0.132 4.224 4.350 0.009 0.000 0.195 32 E C 1.753 178.351 176.600 -0.002 0.000 0.990 32 E CA 1.600 58.029 56.400 0.050 0.000 0.821 32 E CB 0.152 29.863 29.700 0.020 0.000 0.750 32 E HN 0.563 nan 8.360 nan 0.000 0.477 33 S N 1.153 116.817 115.700 -0.059 0.000 2.469 33 S HA -0.152 4.324 4.470 0.009 0.000 0.238 33 S C 1.279 175.743 174.600 -0.226 0.000 0.998 33 S CA 0.932 58.941 58.200 -0.317 0.000 0.957 33 S CB -0.085 62.724 63.200 -0.652 0.000 0.764 33 S HN 0.118 nan 8.310 nan 0.000 0.514 34 D N 1.726 122.145 120.400 0.031 0.000 2.263 34 D HA 0.011 4.657 4.640 0.009 0.000 0.208 34 D C 1.332 177.697 176.300 0.109 0.000 0.971 34 D CA 0.777 54.868 54.000 0.152 0.000 0.867 34 D CB -0.201 40.735 40.800 0.227 0.000 0.929 34 D HN 0.443 nan 8.370 nan 0.000 0.492 35 L N 0.355 121.607 121.223 0.048 0.000 2.653 35 L HA 0.195 4.540 4.340 0.009 0.000 0.231 35 L C 0.412 177.299 176.870 0.029 0.000 1.153 35 L CA -0.150 54.720 54.840 0.051 0.000 0.933 35 L CB 0.241 42.327 42.059 0.045 0.000 1.175 35 L HN -0.155 nan 8.230 nan 0.000 0.473 36 L N 0.159 121.379 121.223 -0.005 0.000 2.375 36 L HA 0.295 4.641 4.340 0.009 0.000 0.271 36 L C 0.881 177.791 176.870 0.068 0.000 1.107 36 L CA -0.514 54.335 54.840 0.015 0.000 0.806 36 L CB 0.793 42.841 42.059 -0.018 0.000 1.146 36 L HN 0.137 nan 8.230 nan 0.000 0.447 37 R N 1.401 121.945 120.500 0.073 0.000 2.494 37 R HA 0.041 4.386 4.340 0.009 0.000 0.291 37 R C 0.941 177.317 176.300 0.127 0.000 0.953 37 R CA 1.169 57.322 56.100 0.090 0.000 1.098 37 R CB 0.003 30.346 30.300 0.071 0.000 0.911 37 R HN 0.918 nan 8.270 nan 0.000 0.407 38 G N 2.106 111.004 108.800 0.162 0.000 2.162 38 G HA2 -0.338 3.627 3.960 0.009 0.000 0.260 38 G HA3 -0.338 3.627 3.960 0.009 0.000 0.260 38 G C 0.205 175.318 174.900 0.356 0.000 0.976 38 G CA 0.137 45.384 45.100 0.246 0.000 0.655 38 G HN 0.987 nan 8.290 nan 0.000 0.533 39 A N -0.170 122.803 122.820 0.255 0.000 2.531 39 A HA 0.611 4.937 4.320 0.009 0.000 0.236 39 A C 0.145 177.848 177.584 0.198 0.000 1.062 39 A CA 1.129 53.279 52.037 0.188 0.000 0.760 39 A CB -0.092 18.963 19.000 0.092 0.000 0.995 39 A HN 1.840 nan 8.150 nan 0.000 0.501 40 F N 0.176 120.084 119.950 -0.070 0.000 2.662 40 F HA 0.786 5.318 4.527 0.008 0.000 0.312 40 F C -0.680 174.946 175.800 -0.291 0.000 1.113 40 F CA -1.011 56.922 58.000 -0.111 0.000 0.951 40 F CB 1.438 40.482 39.000 0.074 0.000 1.344 40 F HN 0.575 nan 8.300 nan 0.000 0.462 41 H N 1.993 121.300 119.070 0.394 0.000 2.806 41 H HA 0.663 5.224 4.556 0.008 0.000 0.367 41 H C -1.393 174.131 175.328 0.327 0.000 1.136 41 H CA -0.760 55.442 56.048 0.256 0.000 1.178 41 H CB 2.640 32.474 29.762 0.121 0.000 1.718 41 H HN 0.594 nan 8.280 nan 0.000 0.540 42 L N 1.130 122.598 121.223 0.408 0.000 2.354 42 L HA 0.654 5.000 4.340 0.009 0.000 0.269 42 L C 0.558 177.534 176.870 0.177 0.000 1.005 42 L CA -0.956 54.064 54.840 0.300 0.000 0.819 42 L CB 2.423 44.680 42.059 0.330 0.000 1.311 42 L HN 0.686 nan 8.230 nan 0.000 0.423 43 G N 0.128 108.998 108.800 0.117 0.000 2.482 43 G HA2 0.634 4.599 3.960 0.009 0.000 0.317 43 G HA3 0.634 4.599 3.960 0.009 0.000 0.317 43 G C -0.927 173.948 174.900 -0.043 0.000 1.241 43 G CA -0.630 44.446 45.100 -0.040 0.000 0.967 43 G HN 0.705 nan 8.290 nan 0.000 0.482 44 G N -0.233 108.470 108.800 -0.162 0.000 2.417 44 G HA2 0.555 4.520 3.960 0.009 0.000 0.320 44 G HA3 0.555 4.520 3.960 0.009 0.000 0.320 44 G C -1.357 173.418 174.900 -0.208 0.000 1.204 44 G CA -0.389 44.675 45.100 -0.060 0.000 0.923 44 G HN 0.427 nan 8.290 nan 0.000 0.466 45 Y N 1.000 121.305 120.300 0.009 0.000 2.377 45 Y HA 0.552 5.107 4.550 0.009 0.000 0.339 45 Y C -0.646 175.295 175.900 0.069 0.000 1.011 45 Y CA -0.774 57.329 58.100 0.005 0.000 1.093 45 Y CB 2.370 40.821 38.460 -0.015 0.000 1.201 45 Y HN 0.556 nan 8.280 nan 0.000 0.455 46 Y N 0.618 120.948 120.300 0.050 0.000 2.396 46 Y HA 0.508 5.063 4.550 0.007 0.000 0.332 46 Y C 0.468 176.410 175.900 0.070 0.000 1.034 46 Y CA -0.960 57.176 58.100 0.060 0.000 1.057 46 Y CB 1.949 40.451 38.460 0.070 0.000 1.220 46 Y HN 0.775 nan 8.280 nan 0.000 0.440 47 G N 3.291 112.081 108.800 -0.017 0.000 2.341 47 G HA2 0.027 3.992 3.960 0.009 0.000 0.292 47 G HA3 0.027 3.992 3.960 0.009 0.000 0.292 47 G C 0.997 175.968 174.900 0.118 0.000 1.021 47 G CA 1.019 46.166 45.100 0.080 0.000 0.905 47 G HN 2.181 nan 8.290 nan 0.000 0.508 48 G N -1.577 107.279 108.800 0.093 0.000 2.141 48 G HA2 -0.190 3.776 3.960 0.009 0.000 0.242 48 G HA3 -0.190 3.776 3.960 0.009 0.000 0.242 48 G C 0.109 175.085 174.900 0.126 0.000 0.982 48 G CA 1.206 46.359 45.100 0.088 0.000 0.662 48 G HN 1.352 nan 8.290 nan 0.000 0.527 49 K N -0.217 120.268 120.400 0.141 0.000 2.427 49 K HA 0.635 4.960 4.320 0.009 0.000 0.252 49 K C -0.385 176.186 176.600 -0.048 0.000 0.931 49 K CA -1.225 55.090 56.287 0.047 0.000 0.793 49 K CB 1.467 33.928 32.500 -0.064 0.000 1.211 49 K HN 0.215 nan 8.250 nan 0.000 0.426 50 L N 6.090 127.206 121.223 -0.177 0.000 2.433 50 L HA 0.164 4.510 4.340 0.009 0.000 0.275 50 L C 0.086 176.703 176.870 -0.421 0.000 1.128 50 L CA 0.503 54.994 54.840 -0.582 0.000 0.875 50 L CB 0.334 42.084 42.059 -0.514 0.000 1.171 50 L HN 0.755 nan 8.230 nan 0.000 0.463 51 I N 1.214 121.519 120.570 -0.443 0.000 4.338 51 I HA 0.477 4.652 4.170 0.009 0.000 0.329 51 I C 0.278 176.250 176.117 -0.242 0.000 1.378 51 I CA 0.066 61.124 61.300 -0.403 0.000 1.170 51 I CB 0.007 37.573 38.000 -0.723 0.000 1.206 51 I HN 0.464 nan 8.210 nan 0.000 0.432 52 S N 1.361 116.929 115.700 -0.221 0.000 2.533 52 S HA 0.870 5.345 4.470 0.009 0.000 0.271 52 S C -1.013 173.519 174.600 -0.113 0.000 1.143 52 S CA -0.661 57.463 58.200 -0.126 0.000 0.891 52 S CB 1.336 64.495 63.200 -0.068 0.000 1.105 52 S HN 0.352 nan 8.310 nan 0.000 0.468 53 I N 0.835 121.371 120.570 -0.056 0.000 2.894 53 I HA 1.025 5.200 4.170 0.009 0.000 0.302 53 I C -0.825 175.309 176.117 0.029 0.000 1.188 53 I CA -1.173 60.117 61.300 -0.018 0.000 1.014 53 I CB 1.965 39.939 38.000 -0.042 0.000 1.242 53 I HN 0.781 nan 8.210 nan 0.000 0.430 54 A N 2.783 125.642 122.820 0.065 0.000 2.540 54 A HA 0.807 5.132 4.320 0.009 0.000 0.297 54 A C -1.121 176.378 177.584 -0.142 0.000 1.056 54 A CA -0.478 51.535 52.037 -0.040 0.000 0.700 54 A CB 1.794 20.852 19.000 0.096 0.000 1.280 54 A HN 0.691 nan 8.150 nan 0.000 0.398 55 S N 0.499 115.919 115.700 -0.467 0.000 2.526 55 S HA 0.893 5.368 4.470 0.009 0.000 0.293 55 S C -1.260 172.813 174.600 -0.879 0.000 1.092 55 S CA -0.254 57.703 58.200 -0.405 0.000 0.980 55 S CB 0.809 64.058 63.200 0.083 0.000 1.048 55 S HN 0.496 nan 8.310 nan 0.000 0.483 56 F N 2.663 122.332 119.950 -0.469 0.000 2.578 56 F HA 0.586 5.117 4.527 0.007 0.000 0.311 56 F C 0.282 175.989 175.800 -0.155 0.000 1.094 56 F CA -0.663 57.097 58.000 -0.400 0.000 0.923 56 F CB 1.814 40.315 39.000 -0.830 0.000 1.230 56 F HN 0.669 nan 8.300 nan 0.000 0.450 57 H N 0.219 119.327 119.070 0.064 0.000 3.037 57 H HA 0.303 4.865 4.556 0.009 0.000 0.355 57 H C -1.675 173.409 175.328 -0.407 0.000 1.263 57 H CA -1.099 54.930 56.048 -0.032 0.000 1.129 57 H CB 1.560 31.285 29.762 -0.062 0.000 1.861 57 H HN 0.704 nan 8.280 nan 0.000 0.546 58 Q N 1.112 120.446 119.800 -0.777 0.000 2.297 58 Q HA 0.532 4.877 4.340 0.009 0.000 0.267 58 Q C -1.196 174.565 176.000 -0.399 0.000 1.006 58 Q CA -0.180 55.031 55.803 -0.986 0.000 0.896 58 Q CB 0.375 28.700 28.738 -0.687 0.000 1.186 58 Q HN 0.710 nan 8.270 nan 0.000 0.392 59 A N 4.482 127.138 122.820 -0.273 0.000 2.480 59 A HA 0.357 4.683 4.320 0.009 0.000 0.289 59 A C -1.547 176.199 177.584 0.270 0.000 1.044 59 A CA -0.783 51.272 52.037 0.029 0.000 0.761 59 A CB 1.433 20.458 19.000 0.042 0.000 1.289 59 A HN 0.750 nan 8.150 nan 0.000 0.401 60 E N 2.066 122.366 120.200 0.166 0.000 2.115 60 E HA 0.290 4.646 4.350 0.009 0.000 0.282 60 E C -0.350 176.275 176.600 0.042 0.000 0.987 60 E CA -0.236 56.245 56.400 0.135 0.000 0.797 60 E CB 0.569 30.303 29.700 0.056 0.000 1.086 60 E HN 0.577 nan 8.360 nan 0.000 0.397 61 H N 2.365 121.315 119.070 -0.202 0.000 2.767 61 H HA 0.016 4.577 4.556 0.010 0.000 0.316 61 H C 0.914 176.054 175.328 -0.313 0.000 1.059 61 H CA 0.179 55.941 56.048 -0.475 0.000 1.461 61 H CB 1.059 30.153 29.762 -1.113 0.000 1.475 61 H HN 0.621 nan 8.280 nan 0.000 0.531 62 S N 2.807 118.382 115.700 -0.209 0.000 2.440 62 S HA -0.132 4.343 4.470 0.009 0.000 0.238 62 S C 1.065 175.648 174.600 -0.029 0.000 1.010 62 S CA 1.294 59.431 58.200 -0.106 0.000 0.972 62 S CB 0.031 63.141 63.200 -0.150 0.000 0.774 62 S HN 0.756 nan 8.310 nan 0.000 0.501 63 E N 0.172 120.448 120.200 0.126 0.000 2.481 63 E HA 0.364 4.719 4.350 0.009 0.000 0.198 63 E C -0.324 176.148 176.600 -0.215 0.000 1.027 63 E CA -0.136 56.246 56.400 -0.030 0.000 0.900 63 E CB 0.331 30.025 29.700 -0.009 0.000 0.993 63 E HN 0.519 nan 8.360 nan 0.000 0.482 64 L N 1.227 122.295 121.223 -0.258 0.000 2.333 64 L HA 0.371 4.717 4.340 0.009 0.000 0.269 64 L C -0.163 176.576 176.870 -0.219 0.000 1.010 64 L CA -1.069 53.551 54.840 -0.366 0.000 0.818 64 L CB 1.716 43.471 42.059 -0.505 0.000 1.306 64 L HN -0.113 nan 8.230 nan 0.000 0.430 65 Q N 1.822 121.495 119.800 -0.210 0.000 2.307 65 Q HA 0.709 5.054 4.340 0.009 0.000 0.262 65 Q C -0.247 175.712 176.000 -0.069 0.000 0.961 65 Q CA -0.424 55.310 55.803 -0.114 0.000 0.882 65 Q CB 2.148 30.828 28.738 -0.098 0.000 1.264 65 Q HN 0.843 nan 8.270 nan 0.000 0.446 66 G N 1.361 110.144 108.800 -0.029 0.000 2.226 66 G HA2 -0.057 3.908 3.960 0.009 0.000 0.257 66 G HA3 -0.057 3.908 3.960 0.009 0.000 0.257 66 G C -0.035 174.882 174.900 0.029 0.000 1.732 66 G CA -0.599 44.508 45.100 0.010 0.000 0.914 66 G HN 0.504 nan 8.290 nan 0.000 0.742 67 Q N 0.226 120.047 119.800 0.035 0.000 2.079 67 Q HA -0.000 4.345 4.340 0.009 0.000 0.200 67 Q C 0.983 177.020 176.000 0.061 0.000 0.974 67 Q CA 1.291 57.117 55.803 0.038 0.000 0.840 67 Q CB 0.053 28.811 28.738 0.034 0.000 0.898 67 Q HN 0.470 nan 8.270 nan 0.000 0.430 68 K N 0.658 121.112 120.400 0.091 0.000 2.413 68 K HA 0.251 4.576 4.320 0.009 0.000 0.257 68 K C -1.518 175.200 176.600 0.197 0.000 0.946 68 K CA -0.274 56.093 56.287 0.135 0.000 0.823 68 K CB 1.338 33.931 32.500 0.156 0.000 1.109 68 K HN 0.044 nan 8.250 nan 0.000 0.427 69 Q N 2.397 122.325 119.800 0.213 0.000 2.394 69 Q HA 0.378 4.723 4.340 0.009 0.000 0.273 69 Q C -1.551 174.622 176.000 0.290 0.000 1.089 69 Q CA -0.976 55.016 55.803 0.315 0.000 0.812 69 Q CB 2.175 31.126 28.738 0.354 0.000 1.353 69 Q HN 0.440 nan 8.270 nan 0.000 0.438 70 Y N 0.516 120.897 120.300 0.135 0.000 2.485 70 Y HA 0.291 4.847 4.550 0.009 0.000 0.345 70 Y C -0.374 175.317 175.900 -0.348 0.000 0.998 70 Y CA -0.698 57.376 58.100 -0.043 0.000 1.059 70 Y CB 2.233 40.725 38.460 0.053 0.000 1.234 70 Y HN 0.488 nan 8.280 nan 0.000 0.461 71 Q N 2.836 122.263 119.800 -0.622 0.000 2.256 71 Q HA 0.511 4.856 4.340 0.009 0.000 0.257 71 Q C -1.679 174.004 176.000 -0.528 0.000 0.936 71 Q CA -1.103 54.039 55.803 -1.102 0.000 0.903 71 Q CB 1.501 29.371 28.738 -1.446 0.000 1.263 71 Q HN 0.693 nan 8.270 nan 0.000 0.440 72 L N 4.096 125.062 121.223 -0.427 0.000 2.292 72 L HA 0.515 4.861 4.340 0.009 0.000 0.284 72 L C -1.209 175.471 176.870 -0.316 0.000 1.065 72 L CA 0.144 54.745 54.840 -0.398 0.000 0.806 72 L CB 0.876 42.812 42.059 -0.205 0.000 1.175 72 L HN 0.604 nan 8.230 nan 0.000 0.431 73 R N 3.536 123.876 120.500 -0.267 0.000 2.795 73 R HA 0.782 5.127 4.340 0.009 0.000 0.275 73 R C -0.125 176.200 176.300 0.042 0.000 0.981 73 R CA -0.291 55.762 56.100 -0.079 0.000 0.917 73 R CB 1.441 31.744 30.300 0.006 0.000 1.202 73 R HN 0.987 nan 8.270 nan 0.000 0.469 77 T N 2.036 116.522 114.554 -0.114 0.000 2.861 77 T HA 0.544 4.899 4.350 0.009 0.000 0.287 77 T C -0.419 174.243 174.700 -0.062 0.000 1.003 77 T CA -0.447 61.597 62.100 -0.094 0.000 0.977 77 T CB 1.284 70.088 68.868 -0.106 0.000 0.996 77 T HN 0.906 nan 8.240 nan 0.000 0.448 78 L N 3.178 124.381 121.223 -0.034 0.000 2.453 78 L HA 0.241 4.587 4.340 0.009 0.000 0.272 78 L C 0.579 177.496 176.870 0.079 0.000 1.182 78 L CA 0.143 54.996 54.840 0.022 0.000 0.858 78 L CB 0.034 42.111 42.059 0.029 0.000 1.120 78 L HN 0.610 nan 8.230 nan 0.000 0.474 79 E N 3.412 123.629 120.200 0.029 0.000 2.502 79 E HA 0.273 4.629 4.350 0.009 0.000 0.261 79 E C 0.976 177.565 176.600 -0.017 0.000 0.974 79 E CA 1.093 57.487 56.400 -0.009 0.000 0.936 79 E CB 0.155 29.839 29.700 -0.028 0.000 0.926 79 E HN 0.901 nan 8.360 nan 0.000 0.459 80 G N 2.486 111.202 108.800 -0.139 0.000 2.254 80 G HA2 -0.315 3.651 3.960 0.009 0.000 0.225 80 G HA3 -0.315 3.651 3.960 0.009 0.000 0.225 80 G C 0.401 174.913 174.900 -0.648 0.000 1.003 80 G CA 0.107 44.976 45.100 -0.385 0.000 0.622 80 G HN 0.589 nan 8.290 nan 0.000 0.507 81 Y N 1.105 121.300 120.300 -0.175 0.000 2.563 81 Y HA 0.451 5.006 4.550 0.008 0.000 0.250 81 Y C 1.654 177.450 175.900 -0.174 0.000 1.126 81 Y CA -0.584 57.375 58.100 -0.236 0.000 1.231 81 Y CB 0.501 38.818 38.460 -0.238 0.000 1.288 81 Y HN 0.140 nan 8.280 nan 0.000 0.537 82 R N 1.220 121.700 120.500 -0.032 0.000 2.707 82 R HA 0.080 4.426 4.340 0.009 0.000 0.270 82 R C 0.318 176.582 176.300 -0.059 0.000 1.083 82 R CA 0.195 56.260 56.100 -0.058 0.000 1.182 82 R CB 0.192 30.442 30.300 -0.084 0.000 1.084 82 R HN 0.152 nan 8.270 nan 0.000 0.528 83 E N 0.307 120.481 120.200 -0.044 0.000 3.413 83 E HA -0.191 4.165 4.350 0.009 0.000 0.300 83 E C -0.075 176.526 176.600 0.002 0.000 0.891 83 E CA 0.843 57.230 56.400 -0.020 0.000 1.050 83 E CB -0.988 28.693 29.700 -0.032 0.000 1.534 83 E HN 0.644 nan 8.360 nan 0.000 0.436 84 Q N 0.186 119.995 119.800 0.015 0.000 2.219 84 Q HA 0.141 4.486 4.340 0.009 0.000 0.209 84 Q C 0.452 176.503 176.000 0.084 0.000 0.854 84 Q CA -0.173 55.661 55.803 0.052 0.000 0.960 84 Q CB 0.704 29.477 28.738 0.058 0.000 1.116 84 Q HN 0.142 nan 8.270 nan 0.000 0.500 85 K N -0.688 119.758 120.400 0.078 0.000 3.341 85 K HA -0.223 4.102 4.320 0.009 0.000 0.305 85 K C 0.997 177.665 176.600 0.113 0.000 1.270 85 K CA 0.837 57.185 56.287 0.102 0.000 0.897 85 K CB -2.121 30.437 32.500 0.096 0.000 1.264 85 K HN 0.331 nan 8.250 nan 0.000 0.468 86 A N 0.394 123.272 122.820 0.096 0.000 1.865 86 A HA -0.057 4.269 4.320 0.009 0.000 0.217 86 A C 2.360 180.006 177.584 0.103 0.000 1.191 86 A CA 2.493 54.583 52.037 0.089 0.000 0.623 86 A CB -0.733 18.298 19.000 0.052 0.000 0.826 86 A HN 0.516 nan 8.150 nan 0.000 0.444 87 G N -0.868 107.992 108.800 0.100 0.000 2.421 87 G HA2 -0.147 3.818 3.960 0.009 0.000 0.216 87 G HA3 -0.147 3.818 3.960 0.009 0.000 0.216 87 G C 1.835 176.915 174.900 0.299 0.000 1.171 87 G CA 1.331 46.538 45.100 0.178 0.000 0.775 87 G HN 0.490 nan 8.290 nan 0.000 0.543 88 S N 0.937 116.807 115.700 0.283 0.000 2.383 88 S HA -0.129 4.346 4.470 0.009 0.000 0.229 88 S C 2.725 177.426 174.600 0.169 0.000 1.030 88 S CA 1.467 59.781 58.200 0.190 0.000 1.002 88 S CB -0.269 63.013 63.200 0.136 0.000 0.829 88 S HN 0.375 nan 8.310 nan 0.000 0.467 89 S N 1.654 117.450 115.700 0.159 0.000 2.368 89 S HA 0.049 4.524 4.470 0.009 0.000 0.225 89 S C 1.792 176.504 174.600 0.186 0.000 1.030 89 S CA 0.855 59.146 58.200 0.153 0.000 0.999 89 S CB -0.405 62.873 63.200 0.130 0.000 0.844 89 S HN 0.377 nan 8.310 nan 0.000 0.459 90 L N 0.993 122.335 121.223 0.199 0.000 2.046 90 L HA -0.092 4.253 4.340 0.009 0.000 0.208 90 L C 2.219 179.278 176.870 0.314 0.000 1.077 90 L CA 0.920 55.909 54.840 0.248 0.000 0.747 90 L CB -0.629 41.584 42.059 0.255 0.000 0.896 90 L HN 0.309 nan 8.230 nan 0.000 0.432 91 I N 0.305 121.064 120.570 0.314 0.000 2.202 91 I HA -0.254 3.921 4.170 0.009 0.000 0.242 91 I C 2.481 178.720 176.117 0.203 0.000 1.091 91 I CA 1.536 63.030 61.300 0.324 0.000 1.368 91 I CB -0.889 37.307 38.000 0.328 0.000 1.058 91 I HN 0.281 nan 8.210 nan 0.000 0.410 92 K N -0.565 119.937 120.400 0.170 0.000 2.057 92 K HA -0.216 4.110 4.320 0.009 0.000 0.207 92 K C 2.253 178.903 176.600 0.084 0.000 1.049 92 K CA 1.054 57.406 56.287 0.108 0.000 0.931 92 K CB -0.331 32.226 32.500 0.096 0.000 0.714 92 K HN 0.378 nan 8.250 nan 0.000 0.440 93 H N 0.533 119.629 119.070 0.042 0.000 2.353 93 H HA -0.061 4.499 4.556 0.008 0.000 0.300 93 H C 1.900 177.200 175.328 -0.046 0.000 1.090 93 H CA 1.706 57.762 56.048 0.013 0.000 1.327 93 H CB 0.162 29.957 29.762 0.055 0.000 1.383 93 H HN 0.216 nan 8.280 nan 0.000 0.508 94 A N 0.995 123.855 122.820 0.066 0.000 1.933 94 A HA -0.175 4.150 4.320 0.009 0.000 0.218 94 A C 2.327 179.784 177.584 -0.212 0.000 1.175 94 A CA 1.662 53.584 52.037 -0.193 0.000 0.628 94 A CB -0.459 18.071 19.000 -0.783 0.000 0.814 94 A HN 0.571 nan 8.150 nan 0.000 0.444 95 E N -0.172 119.959 120.200 -0.116 0.000 2.118 95 E HA -0.215 4.140 4.350 0.009 0.000 0.195 95 E C 1.969 178.486 176.600 -0.139 0.000 0.992 95 E CA 1.423 57.763 56.400 -0.100 0.000 0.804 95 E CB -0.177 29.501 29.700 -0.038 0.000 0.741 95 E HN 0.753 nan 8.360 nan 0.000 0.458 96 E N 0.496 120.596 120.200 -0.167 0.000 2.051 96 E HA -0.191 4.164 4.350 0.009 0.000 0.192 96 E C 2.165 178.622 176.600 -0.238 0.000 0.991 96 E CA 0.966 57.245 56.400 -0.202 0.000 0.799 96 E CB -0.138 29.404 29.700 -0.263 0.000 0.748 96 E HN 0.293 nan 8.360 nan 0.000 0.449 97 I N 1.098 121.484 120.570 -0.306 0.000 2.179 97 I HA -0.281 3.895 4.170 0.009 0.000 0.242 97 I C 2.379 178.292 176.117 -0.339 0.000 1.088 97 I CA 1.030 62.103 61.300 -0.379 0.000 1.357 97 I CB -0.209 37.429 38.000 -0.603 0.000 1.051 97 I HN 0.098 nan 8.210 nan 0.000 0.409 98 L N 0.026 121.062 121.223 -0.310 0.000 2.056 98 L HA -0.176 4.169 4.340 0.009 0.000 0.207 98 L C 2.773 179.525 176.870 -0.197 0.000 1.078 98 L CA 1.363 56.009 54.840 -0.325 0.000 0.749 98 L CB -0.619 41.254 42.059 -0.310 0.000 0.901 98 L HN 0.164 nan 8.230 nan 0.000 0.433 99 R N 0.224 120.635 120.500 -0.148 0.000 2.081 99 R HA -0.200 4.145 4.340 0.009 0.000 0.235 99 R C 2.337 178.582 176.300 -0.091 0.000 1.131 99 R CA 1.397 57.440 56.100 -0.096 0.000 0.960 99 R CB -0.254 29.995 30.300 -0.084 0.000 0.856 99 R HN 0.248 nan 8.270 nan 0.000 0.436 100 K N 0.794 121.121 120.400 -0.120 0.000 2.209 100 K HA -0.113 4.213 4.320 0.009 0.000 0.204 100 K C 1.786 178.336 176.600 -0.085 0.000 1.048 100 K CA 1.147 57.372 56.287 -0.104 0.000 0.940 100 K CB 0.136 32.559 32.500 -0.129 0.000 0.729 100 K HN 0.082 nan 8.250 nan 0.000 0.451 101 R N -1.041 119.399 120.500 -0.101 0.000 2.299 101 R HA 0.024 4.370 4.340 0.009 0.000 0.197 101 R C 0.827 177.128 176.300 0.002 0.000 0.971 101 R CA 0.648 56.718 56.100 -0.050 0.000 1.030 101 R CB 0.365 30.624 30.300 -0.069 0.000 0.932 101 R HN 0.439 nan 8.270 nan 0.000 0.477 102 G N 0.522 109.314 108.800 -0.012 0.000 2.136 102 G HA2 -0.292 3.673 3.960 0.009 0.000 0.242 102 G HA3 -0.292 3.673 3.960 0.009 0.000 0.242 102 G C 0.135 175.065 174.900 0.050 0.000 0.989 102 G CA 0.034 45.144 45.100 0.017 0.000 0.682 102 G HN 0.490 nan 8.290 nan 0.000 0.522 103 A N -0.188 122.660 122.820 0.046 0.000 2.425 103 A HA 0.564 4.890 4.320 0.009 0.000 0.249 103 A C 1.141 178.771 177.584 0.078 0.000 1.084 103 A CA 0.725 52.828 52.037 0.110 0.000 0.781 103 A CB 0.383 19.434 19.000 0.086 0.000 1.019 103 A HN 0.205 nan 8.150 nan 0.000 0.490 104 D N 0.035 120.501 120.400 0.109 0.000 2.301 104 D HA 0.204 4.849 4.640 0.009 0.000 0.206 104 D C 0.198 176.552 176.300 0.090 0.000 0.979 104 D CA 1.066 55.114 54.000 0.079 0.000 0.874 104 D CB 0.106 40.948 40.800 0.071 0.000 0.968 104 D HN 0.537 nan 8.370 nan 0.000 0.510 105 L N -1.925 119.385 121.223 0.144 0.000 2.622 105 L HA 0.575 4.920 4.340 0.009 0.000 0.258 105 L C -1.728 175.289 176.870 0.245 0.000 0.996 105 L CA -1.276 53.664 54.840 0.167 0.000 0.858 105 L CB 1.767 43.938 42.059 0.185 0.000 1.449 105 L HN -0.262 nan 8.230 nan 0.000 0.411 106 L N 3.184 124.538 121.223 0.218 0.000 2.333 106 L HA 0.832 5.177 4.340 0.009 0.000 0.280 106 L C -1.174 175.947 176.870 0.419 0.000 1.004 106 L CA -0.175 54.833 54.840 0.280 0.000 0.820 106 L CB 1.572 43.769 42.059 0.230 0.000 1.247 106 L HN 0.878 nan 8.230 nan 0.000 0.416 107 W N 4.641 126.108 121.300 0.278 0.000 2.902 107 W HA 0.775 5.439 4.660 0.007 0.000 0.346 107 W C -1.496 175.139 176.519 0.194 0.000 1.139 107 W CA -1.229 56.282 57.345 0.277 0.000 1.139 107 W CB 0.893 30.458 29.460 0.175 0.000 1.439 107 W HN 0.946 nan 8.180 nan 0.000 0.558 108 C N 0.667 120.181 119.300 0.357 0.000 3.090 108 C HA 0.428 4.893 4.460 0.009 0.000 0.347 108 C C -0.747 174.388 174.990 0.242 0.000 1.147 108 C CA -0.972 58.080 59.018 0.056 0.000 1.305 108 C CB 1.250 28.837 27.740 -0.255 0.000 1.692 108 C HN 0.666 nan 8.230 nan 0.000 0.506 109 N N 2.143 121.020 118.700 0.294 0.000 2.508 109 N HA 0.438 5.183 4.740 0.009 0.000 0.253 109 N C 0.349 175.994 175.510 0.226 0.000 1.145 109 N CA 0.418 53.684 53.050 0.359 0.000 0.973 109 N CB 1.277 40.048 38.487 0.473 0.000 1.305 109 N HN 1.038 nan 8.380 nan 0.000 0.506 110 A N 2.746 125.600 122.820 0.057 0.000 2.388 110 A HA 0.270 4.596 4.320 0.009 0.000 0.257 110 A C 0.659 178.172 177.584 -0.119 0.000 1.095 110 A CA -0.516 51.492 52.037 -0.047 0.000 0.791 110 A CB 0.561 19.461 19.000 -0.167 0.000 1.029 110 A HN 0.527 nan 8.150 nan 0.000 0.489 111 R N 1.328 121.698 120.500 -0.216 0.000 2.538 111 R HA 0.079 4.424 4.340 0.009 0.000 0.282 111 R C 1.476 177.652 176.300 -0.207 0.000 1.009 111 R CA 0.708 56.534 56.100 -0.457 0.000 1.063 111 R CB 0.312 30.435 30.300 -0.295 0.000 0.945 111 R HN 0.947 nan 8.270 nan 0.000 0.414 112 T N -1.647 112.767 114.554 -0.234 0.000 2.833 112 T HA -0.199 4.157 4.350 0.009 0.000 0.269 112 T C 1.902 176.564 174.700 -0.063 0.000 1.054 112 T CA 1.468 63.502 62.100 -0.110 0.000 1.135 112 T CB -0.190 68.614 68.868 -0.106 0.000 0.869 112 T HN 0.630 nan 8.240 nan 0.000 0.466 113 S N 2.147 117.795 115.700 -0.087 0.000 2.440 113 S HA 0.143 4.618 4.470 0.009 0.000 0.238 113 S C 2.054 176.631 174.600 -0.039 0.000 1.010 113 S CA 0.599 58.762 58.200 -0.061 0.000 0.972 113 S CB -0.608 62.546 63.200 -0.076 0.000 0.774 113 S HN 0.776 nan 8.310 nan 0.000 0.501 114 A N 1.421 124.233 122.820 -0.014 0.000 2.387 114 A HA 0.433 4.759 4.320 0.009 0.000 0.234 114 A C 2.061 179.721 177.584 0.127 0.000 1.253 114 A CA 0.497 52.547 52.037 0.021 0.000 0.894 114 A CB -0.524 18.492 19.000 0.028 0.000 0.963 114 A HN 0.633 nan 8.150 nan 0.000 0.508 115 S N -0.187 115.583 115.700 0.115 0.000 2.383 115 S HA -0.106 4.369 4.470 0.009 0.000 0.229 115 S C 1.978 176.649 174.600 0.117 0.000 1.030 115 S CA 1.617 59.907 58.200 0.150 0.000 1.002 115 S CB -0.984 62.263 63.200 0.078 0.000 0.829 115 S HN 0.644 nan 8.310 nan 0.000 0.467 116 G N 0.122 108.963 108.800 0.068 0.000 2.432 116 G HA2 -0.185 3.780 3.960 0.009 0.000 0.219 116 G HA3 -0.185 3.780 3.960 0.009 0.000 0.219 116 G C 1.235 176.161 174.900 0.043 0.000 1.135 116 G CA 0.884 46.013 45.100 0.049 0.000 0.767 116 G HN 0.629 nan 8.290 nan 0.000 0.550 117 Y N 0.689 120.906 120.300 -0.139 0.000 2.114 117 Y HA -0.147 4.406 4.550 0.004 0.000 0.284 117 Y C 2.526 178.261 175.900 -0.274 0.000 1.143 117 Y CA 1.362 59.308 58.100 -0.257 0.000 1.135 117 Y CB -0.456 37.740 38.460 -0.439 0.000 0.980 117 Y HN 0.240 nan 8.280 nan 0.000 0.499 118 Y N 0.571 120.729 120.300 -0.237 0.000 2.242 118 Y HA -0.156 4.401 4.550 0.012 0.000 0.291 118 Y C 2.616 178.462 175.900 -0.090 0.000 1.137 118 Y CA 1.734 59.581 58.100 -0.421 0.000 1.181 118 Y CB -0.691 37.461 38.460 -0.514 0.000 0.989 118 Y HN 0.094 nan 8.280 nan 0.000 0.527 119 K N 0.511 120.969 120.400 0.097 0.000 2.032 119 K HA -0.196 4.129 4.320 0.009 0.000 0.209 119 K C 2.021 178.647 176.600 0.044 0.000 1.048 119 K CA 1.516 57.853 56.287 0.084 0.000 0.927 119 K CB 0.008 32.542 32.500 0.057 0.000 0.712 119 K HN 0.028 nan 8.250 nan 0.000 0.441 120 K N 0.419 120.813 120.400 -0.010 0.000 2.209 120 K HA -0.114 4.211 4.320 0.009 0.000 0.204 120 K C 1.731 178.319 176.600 -0.021 0.000 1.048 120 K CA 0.989 57.264 56.287 -0.020 0.000 0.940 120 K CB -0.041 32.442 32.500 -0.028 0.000 0.729 120 K HN 0.283 nan 8.250 nan 0.000 0.451 121 L N -0.030 121.173 121.223 -0.034 0.000 2.612 121 L HA 0.077 4.422 4.340 0.009 0.000 0.230 121 L C 0.926 177.898 176.870 0.170 0.000 1.140 121 L CA 0.284 55.160 54.840 0.061 0.000 0.896 121 L CB -0.087 41.993 42.059 0.035 0.000 1.065 121 L HN 0.347 nan 8.230 nan 0.000 0.447 122 G N -0.728 108.149 108.800 0.128 0.000 2.141 122 G HA2 -0.287 3.678 3.960 0.009 0.000 0.242 122 G HA3 -0.287 3.678 3.960 0.009 0.000 0.242 122 G C 0.084 174.981 174.900 -0.005 0.000 0.982 122 G CA -0.483 44.640 45.100 0.038 0.000 0.662 122 G HN 0.128 nan 8.290 nan 0.000 0.527 123 F N 1.576 121.490 119.950 -0.059 0.000 2.410 123 F HA 0.644 5.173 4.527 0.004 0.000 0.334 123 F C 1.078 176.767 175.800 -0.185 0.000 1.134 123 F CA -0.059 57.871 58.000 -0.116 0.000 1.227 123 F CB 1.507 40.498 39.000 -0.014 0.000 1.194 123 F HN 0.033 nan 8.300 nan 0.000 0.571 124 S N 0.508 116.069 115.700 -0.232 0.000 2.578 124 S HA 0.418 4.893 4.470 0.009 0.000 0.301 124 S C -0.509 174.030 174.600 -0.100 0.000 1.091 124 S CA -0.976 57.082 58.200 -0.235 0.000 1.032 124 S CB 1.577 64.522 63.200 -0.426 0.000 1.064 124 S HN 0.502 nan 8.310 nan 0.000 0.508 125 E N 0.938 121.154 120.200 0.027 0.000 2.312 125 E HA 0.490 4.845 4.350 0.009 0.000 0.259 125 E C -0.411 176.292 176.600 0.172 0.000 1.122 125 E CA -0.478 55.986 56.400 0.108 0.000 0.922 125 E CB 0.700 30.451 29.700 0.086 0.000 1.109 125 E HN 0.448 nan 8.360 nan 0.000 0.442 126 Q N -0.680 119.220 119.800 0.166 0.000 2.599 126 Q HA 0.343 4.689 4.340 0.009 0.000 0.248 126 Q C -0.552 175.506 176.000 0.096 0.000 0.964 126 Q CA 0.411 56.294 55.803 0.132 0.000 1.011 126 Q CB 1.258 30.085 28.738 0.148 0.000 1.592 126 Q HN 0.720 nan 8.270 nan 0.000 0.443 127 G N 2.118 110.963 108.800 0.075 0.000 2.176 127 G HA2 -0.156 3.810 3.960 0.009 0.000 0.232 127 G HA3 -0.156 3.810 3.960 0.009 0.000 0.232 127 G C -0.450 174.514 174.900 0.107 0.000 0.986 127 G CA 0.192 45.332 45.100 0.065 0.000 0.643 127 G HN 0.738 nan 8.290 nan 0.000 0.522 128 E N -2.423 117.853 120.200 0.126 0.000 7.502 128 E HA -0.133 4.223 4.350 0.009 0.000 0.520 128 E C 0.110 176.839 176.600 0.214 0.000 1.024 128 E CA 0.515 57.000 56.400 0.141 0.000 2.417 128 E CB -1.074 28.701 29.700 0.125 0.000 0.911 128 E HN 1.002 nan 8.360 nan 0.000 0.262 129 V N 2.491 122.493 119.914 0.145 0.000 2.614 129 V HA 0.535 4.660 4.120 0.009 0.000 0.291 129 V C 0.382 176.590 176.094 0.189 0.000 1.049 129 V CA 0.332 62.689 62.300 0.095 0.000 1.038 129 V CB -0.351 31.485 31.823 0.022 0.000 0.980 129 V HN 0.514 nan 8.190 nan 0.000 0.481 130 F N 1.320 121.317 119.950 0.078 0.000 2.629 130 F HA 0.781 5.314 4.527 0.010 0.000 0.316 130 F C -0.802 175.055 175.800 0.095 0.000 1.081 130 F CA -1.688 56.354 58.000 0.070 0.000 0.954 130 F CB 1.494 40.528 39.000 0.057 0.000 1.337 130 F HN 0.421 nan 8.300 nan 0.000 0.474 131 D N 0.032 120.563 120.400 0.219 0.000 2.175 131 D HA 0.517 5.162 4.640 0.009 0.000 0.248 131 D C -1.096 175.309 176.300 0.175 0.000 1.047 131 D CA -0.122 53.956 54.000 0.130 0.000 0.883 131 D CB 1.818 42.676 40.800 0.098 0.000 1.180 131 D HN 0.705 nan 8.370 nan 0.000 0.438 132 T N 4.835 119.442 114.554 0.089 0.000 3.064 132 T HA 0.367 4.722 4.350 0.009 0.000 0.367 132 T C -2.531 172.178 174.700 0.015 0.000 1.202 132 T CA -1.224 60.880 62.100 0.006 0.000 1.133 132 T CB 1.322 70.008 68.868 -0.303 0.000 1.074 132 T HN 0.278 nan 8.240 nan 0.000 0.519 133 P HA 0.130 nan 4.420 nan 0.000 0.264 133 P C -1.852 175.459 177.300 0.019 0.000 1.183 133 P CA -0.876 62.240 63.100 0.028 0.000 0.763 133 P CB 0.210 31.925 31.700 0.025 0.000 0.807 134 P HA 0.081 nan 4.420 nan 0.000 0.254 134 P C 0.139 177.466 177.300 0.045 0.000 1.620 134 P CA 0.031 63.151 63.100 0.032 0.000 1.050 134 P CB 0.138 31.854 31.700 0.027 0.000 1.539 135 V N -4.213 115.742 119.914 0.069 0.000 3.214 135 V HA 0.627 4.752 4.120 0.009 0.000 0.330 135 V C 0.773 176.968 176.094 0.168 0.000 1.403 135 V CA 0.007 62.373 62.300 0.111 0.000 1.143 135 V CB -0.453 31.455 31.823 0.141 0.000 1.098 135 V HN 0.361 nan 8.190 nan 0.000 0.463 136 G N 1.430 110.303 108.800 0.121 0.000 2.681 136 G HA2 -0.147 3.819 3.960 0.009 0.000 0.220 136 G HA3 -0.147 3.819 3.960 0.009 0.000 0.220 136 G C -2.767 172.209 174.900 0.126 0.000 1.353 136 G CA -0.314 44.834 45.100 0.080 0.000 0.872 136 G HN 0.537 nan 8.290 nan 0.000 0.557 137 P HA 0.357 nan 4.420 nan 0.000 0.271 137 P C -0.582 176.560 177.300 -0.264 0.000 1.220 137 P CA 0.605 63.653 63.100 -0.086 0.000 0.768 137 P CB 0.666 32.309 31.700 -0.095 0.000 0.848 138 H N 1.326 120.087 119.070 -0.515 0.000 2.865 138 H HA 0.725 5.287 4.556 0.010 0.000 0.372 138 H C -0.516 174.358 175.328 -0.756 0.000 1.173 138 H CA -0.718 54.952 56.048 -0.631 0.000 1.147 138 H CB 2.073 31.370 29.762 -0.775 0.000 1.805 138 H HN 0.329 nan 8.280 nan 0.000 0.553 139 I N 1.915 122.345 120.570 -0.234 0.000 2.656 139 I HA 0.231 4.407 4.170 0.009 0.000 0.292 139 I C -1.098 175.131 176.117 0.185 0.000 1.144 139 I CA -0.998 60.307 61.300 0.009 0.000 1.038 139 I CB 1.377 39.394 38.000 0.028 0.000 1.244 139 I HN 0.446 nan 8.210 nan 0.000 0.420 143 K N 2.857 123.048 120.400 -0.349 0.000 2.507 143 K HA 0.516 4.841 4.320 0.009 0.000 0.252 143 K C -1.237 175.290 176.600 -0.121 0.000 0.943 143 K CA -0.918 55.041 56.287 -0.546 0.000 0.808 143 K CB 1.734 33.537 32.500 -1.161 0.000 1.142 143 K HN 0.890 nan 8.250 nan 0.000 0.426 144 R N 4.392 124.888 120.500 -0.007 0.000 2.389 144 R HA 0.184 4.529 4.340 0.009 0.000 0.295 144 R C 0.746 177.031 176.300 -0.024 0.000 1.075 144 R CA 0.107 56.234 56.100 0.045 0.000 1.005 144 R CB 0.309 30.655 30.300 0.078 0.000 0.987 144 R HN 0.726 nan 8.270 nan 0.000 0.452 145 I N -0.004 120.562 120.570 -0.008 0.000 3.936 145 I HA 0.248 4.423 4.170 0.009 0.000 0.330 145 I C -0.012 176.096 176.117 -0.015 0.000 1.509 145 I CA -0.730 60.554 61.300 -0.027 0.000 1.126 145 I CB 0.696 38.675 38.000 -0.035 0.000 1.115 145 I HN 0.423 nan 8.210 nan 0.000 0.424 146 T N 0.000 114.553 114.554 -0.002 0.000 3.816 146 T HA 0.000 4.355 4.350 0.009 0.000 0.228 146 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 146 T CB 0.000 68.874 68.868 0.009 0.000 0.612 146 T HN 0.000 nan 8.240 nan 0.000 0.658