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 3fes_1_A DATA FIRST_RESID 1 DATA SEQUENCE NFNRFTQRAK KAIDLAFESA KSLGHNIVGS EHILLGLLRE EEGIAAKVLS DATA SEQUENCE KVGFTEAYLE GKIVDXEGKG EEISEDIVLS PRSKQILELS GXFANKLKTN DATA SEQUENCE YIGTEHILLA IIQEGEGIAN KILNYAGVND RTLAQLTIDX XG 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.365 175.510 -0.242 0.000 1.280 1 N CA 0.000 52.891 53.050 -0.266 0.000 0.885 1 N CB 0.000 38.253 38.487 -0.390 0.000 1.341 2 F N 1.285 121.198 119.950 -0.062 0.000 2.750 2 F HA 0.430 4.957 4.527 0.000 0.000 0.297 2 F C 0.350 176.095 175.800 -0.091 0.000 1.138 2 F CA -1.131 56.831 58.000 -0.062 0.000 1.346 2 F CB -0.632 38.333 39.000 -0.058 0.000 0.965 2 F HN -0.169 nan 8.300 nan 0.000 0.514 3 N N 2.931 121.654 118.700 0.038 0.000 2.356 3 N HA 0.104 4.845 4.740 0.000 0.000 0.252 3 N C 0.250 175.705 175.510 -0.092 0.000 1.241 3 N CA 0.434 53.437 53.050 -0.078 0.000 0.861 3 N CB 0.364 38.768 38.487 -0.139 0.000 1.075 3 N HN 0.391 nan 8.380 nan 0.000 0.461 4 R N 0.250 120.653 120.500 -0.162 0.000 2.594 4 R HA 0.396 4.736 4.340 0.000 0.000 0.265 4 R C -1.479 174.740 176.300 -0.136 0.000 1.070 4 R CA -0.739 55.305 56.100 -0.095 0.000 0.909 4 R CB 0.484 30.820 30.300 0.060 0.000 1.243 4 R HN 0.120 nan 8.270 nan 0.000 0.455 5 F N 1.415 121.432 119.950 0.111 0.000 2.375 5 F HA 0.280 4.808 4.527 0.000 0.000 0.333 5 F C 1.432 177.306 175.800 0.123 0.000 1.104 5 F CA 0.056 58.126 58.000 0.117 0.000 1.149 5 F CB 1.484 40.539 39.000 0.092 0.000 1.190 5 F HN 0.638 nan 8.300 nan 0.000 0.533 6 T N -0.597 114.154 114.554 0.329 0.000 2.802 6 T HA 0.038 4.389 4.350 0.000 0.000 0.305 6 T C 1.017 175.803 174.700 0.143 0.000 1.053 6 T CA -0.810 61.397 62.100 0.179 0.000 1.058 6 T CB 0.777 69.731 68.868 0.142 0.000 0.988 6 T HN 0.513 nan 8.240 nan 0.000 0.539 7 Q N 0.949 120.789 119.800 0.065 0.000 2.112 7 Q HA -0.139 4.201 4.340 0.000 0.000 0.206 7 Q C 2.445 178.468 176.000 0.039 0.000 0.987 7 Q CA 1.758 57.586 55.803 0.043 0.000 0.858 7 Q CB -0.386 28.358 28.738 0.010 0.000 0.905 7 Q HN 0.731 nan 8.270 nan 0.000 0.420 8 R N 0.030 120.555 120.500 0.042 0.000 2.092 8 R HA -0.028 4.312 4.340 0.000 0.000 0.231 8 R C 2.233 178.557 176.300 0.040 0.000 1.119 8 R CA 1.090 57.211 56.100 0.035 0.000 0.970 8 R CB -0.301 30.019 30.300 0.034 0.000 0.864 8 R HN 0.230 nan 8.270 nan 0.000 0.440 9 A N 1.420 124.285 122.820 0.076 0.000 1.897 9 A HA -0.139 4.181 4.320 0.000 0.000 0.215 9 A C 1.894 179.435 177.584 -0.072 0.000 1.181 9 A CA 1.139 53.208 52.037 0.054 0.000 0.620 9 A CB -0.166 18.965 19.000 0.219 0.000 0.821 9 A HN 0.160 nan 8.150 nan 0.000 0.443 10 K N -0.359 120.025 120.400 -0.027 0.000 2.057 10 K HA -0.188 4.132 4.320 0.000 0.000 0.207 10 K C 2.174 178.740 176.600 -0.056 0.000 1.049 10 K CA 1.703 57.946 56.287 -0.073 0.000 0.931 10 K CB -0.102 32.401 32.500 0.006 0.000 0.714 10 K HN 0.322 nan 8.250 nan 0.000 0.440 11 K N 1.206 121.594 120.400 -0.020 0.000 2.057 11 K HA -0.096 4.225 4.320 0.000 0.000 0.207 11 K C 1.832 178.428 176.600 -0.007 0.000 1.049 11 K CA 1.556 57.836 56.287 -0.011 0.000 0.931 11 K CB -0.391 32.109 32.500 -0.000 0.000 0.714 11 K HN 0.135 nan 8.250 nan 0.000 0.440 12 A N 0.721 123.534 122.820 -0.011 0.000 1.883 12 A HA -0.128 4.192 4.320 0.000 0.000 0.217 12 A C 2.262 179.848 177.584 0.004 0.000 1.186 12 A CA 1.870 53.905 52.037 -0.003 0.000 0.624 12 A CB -0.734 18.263 19.000 -0.005 0.000 0.822 12 A HN 0.358 nan 8.150 nan 0.000 0.444 13 I N 0.005 120.557 120.570 -0.030 0.000 2.226 13 I HA -0.253 3.917 4.170 0.000 0.000 0.245 13 I C 1.854 178.064 176.117 0.155 0.000 1.100 13 I CA 1.508 62.827 61.300 0.031 0.000 1.374 13 I CB -0.557 37.390 38.000 -0.087 0.000 1.057 13 I HN 0.248 nan 8.210 nan 0.000 0.413 14 D N 0.989 121.417 120.400 0.046 0.000 2.123 14 D HA -0.162 4.478 4.640 0.000 0.000 0.196 14 D C 2.303 178.663 176.300 0.100 0.000 0.992 14 D CA 1.340 55.364 54.000 0.039 0.000 0.833 14 D CB -0.330 40.455 40.800 -0.025 0.000 0.954 14 D HN 0.324 nan 8.370 nan 0.000 0.455 15 L N 0.493 121.756 121.223 0.067 0.000 2.201 15 L HA -0.083 4.258 4.340 0.000 0.000 0.212 15 L C 2.483 179.396 176.870 0.072 0.000 1.105 15 L CA 0.776 55.650 54.840 0.057 0.000 0.775 15 L CB -0.297 41.782 42.059 0.033 0.000 0.913 15 L HN -0.030 nan 8.230 nan 0.000 0.440 16 A N -0.063 122.814 122.820 0.094 0.000 1.877 16 A HA -0.196 4.124 4.320 0.000 0.000 0.216 16 A C 2.028 179.608 177.584 -0.008 0.000 1.186 16 A CA 1.415 53.486 52.037 0.058 0.000 0.620 16 A CB -0.752 18.273 19.000 0.041 0.000 0.822 16 A HN 0.279 nan 8.150 nan 0.000 0.443 17 F N -0.020 119.895 119.950 -0.058 0.000 2.134 17 F HA -0.128 4.399 4.527 0.000 0.000 0.299 17 F C 2.411 178.158 175.800 -0.088 0.000 1.097 17 F CA 1.802 59.751 58.000 -0.084 0.000 1.264 17 F CB -0.233 38.730 39.000 -0.062 0.000 1.001 17 F HN 0.391 nan 8.300 nan 0.000 0.479 18 E N -0.206 120.070 120.200 0.128 0.000 2.110 18 E HA -0.175 4.175 4.350 0.000 0.000 0.193 18 E C 2.258 178.856 176.600 -0.004 0.000 0.988 18 E CA 1.406 57.834 56.400 0.047 0.000 0.804 18 E CB -0.064 29.658 29.700 0.037 0.000 0.745 18 E HN 0.277 nan 8.360 nan 0.000 0.458 19 S N 0.432 116.128 115.700 -0.007 0.000 2.356 19 S HA -0.159 4.311 4.470 0.000 0.000 0.223 19 S C 2.035 176.576 174.600 -0.098 0.000 1.032 19 S CA 1.032 59.219 58.200 -0.021 0.000 1.005 19 S CB -0.290 62.937 63.200 0.043 0.000 0.867 19 S HN 0.487 nan 8.310 nan 0.000 0.449 20 A N 1.824 124.503 122.820 -0.235 0.000 1.883 20 A HA -0.191 4.129 4.320 0.000 0.000 0.217 20 A C 2.049 179.493 177.584 -0.234 0.000 1.186 20 A CA 1.718 53.490 52.037 -0.442 0.000 0.624 20 A CB -0.545 18.023 19.000 -0.720 0.000 0.822 20 A HN 0.453 nan 8.150 nan 0.000 0.444 21 K N 0.138 120.457 120.400 -0.136 0.000 2.032 21 K HA -0.157 4.163 4.320 0.000 0.000 0.209 21 K C 2.378 178.924 176.600 -0.091 0.000 1.048 21 K CA 1.790 58.032 56.287 -0.076 0.000 0.927 21 K CB -0.286 32.201 32.500 -0.022 0.000 0.712 21 K HN 0.681 nan 8.250 nan 0.000 0.441 22 S N 0.822 116.466 115.700 -0.093 0.000 2.474 22 S HA -0.053 4.417 4.470 0.000 0.000 0.235 22 S C 1.681 176.200 174.600 -0.135 0.000 0.997 22 S CA 0.745 58.893 58.200 -0.087 0.000 0.949 22 S CB -0.259 62.904 63.200 -0.061 0.000 0.766 22 S HN 0.212 nan 8.310 nan 0.000 0.517 23 L N 0.940 122.017 121.223 -0.244 0.000 2.607 23 L HA 0.367 4.707 4.340 0.000 0.000 0.228 23 L C 1.593 178.238 176.870 -0.375 0.000 1.123 23 L CA 0.194 54.790 54.840 -0.406 0.000 0.890 23 L CB -0.564 41.034 42.059 -0.769 0.000 1.103 23 L HN 0.524 nan 8.230 nan 0.000 0.468 24 G N 0.443 109.132 108.800 -0.187 0.000 2.221 24 G HA2 -0.288 3.672 3.960 0.000 0.000 0.265 24 G HA3 -0.288 3.672 3.960 0.000 0.000 0.265 24 G C -0.057 174.906 174.900 0.105 0.000 1.041 24 G CA -0.040 45.038 45.100 -0.037 0.000 0.807 24 G HN 0.598 nan 8.290 nan 0.000 0.502 25 H N -0.161 118.880 119.070 -0.047 0.000 2.519 25 H HA 0.329 4.885 4.556 0.000 0.000 0.316 25 H C 1.139 176.404 175.328 -0.105 0.000 1.065 25 H CA -0.437 55.575 56.048 -0.059 0.000 1.264 25 H CB 0.970 30.702 29.762 -0.050 0.000 1.413 25 H HN 0.321 nan 8.280 nan 0.000 0.465 26 N N 3.293 122.020 118.700 0.046 0.000 2.280 26 N HA 0.076 4.816 4.740 0.000 0.000 0.192 26 N C -0.342 175.143 175.510 -0.041 0.000 1.109 26 N CA 0.173 53.221 53.050 -0.005 0.000 0.855 26 N CB 0.715 39.207 38.487 0.009 0.000 0.974 26 N HN 0.407 nan 8.380 nan 0.000 0.482 27 I N 0.670 121.205 120.570 -0.058 0.000 2.436 27 I HA 0.275 4.445 4.170 0.000 0.000 0.289 27 I C -0.714 175.318 176.117 -0.141 0.000 1.010 27 I CA -1.294 59.956 61.300 -0.083 0.000 1.098 27 I CB 2.524 40.500 38.000 -0.040 0.000 1.266 27 I HN -0.261 nan 8.210 nan 0.000 0.434 28 V N 5.907 125.668 119.914 -0.254 0.000 2.389 28 V HA 0.426 4.546 4.120 0.000 0.000 0.264 28 V C 0.860 176.943 176.094 -0.017 0.000 1.049 28 V CA -0.125 61.996 62.300 -0.298 0.000 0.932 28 V CB 0.606 32.006 31.823 -0.705 0.000 1.011 28 V HN 0.921 nan 8.190 nan 0.000 0.475 29 G N 2.958 111.927 108.800 0.282 0.000 2.613 29 G HA2 0.428 4.389 3.960 0.000 0.000 0.303 29 G HA3 0.428 4.389 3.960 0.000 0.000 0.303 29 G C 1.052 175.960 174.900 0.015 0.000 1.312 29 G CA 0.222 45.369 45.100 0.079 0.000 1.036 29 G HN 0.726 nan 8.290 nan 0.000 0.513 30 S N -0.471 115.208 115.700 -0.035 0.000 2.399 30 S HA -0.170 4.300 4.470 0.000 0.000 0.231 30 S C 1.867 176.417 174.600 -0.084 0.000 1.022 30 S CA 1.865 60.041 58.200 -0.039 0.000 0.983 30 S CB -0.289 62.892 63.200 -0.031 0.000 0.803 30 S HN 0.746 nan 8.310 nan 0.000 0.480 31 E N 2.107 122.204 120.200 -0.173 0.000 2.106 31 E HA -0.241 4.110 4.350 0.000 0.000 0.192 31 E C 1.678 178.135 176.600 -0.239 0.000 0.984 31 E CA 1.478 57.730 56.400 -0.245 0.000 0.806 31 E CB -0.954 28.550 29.700 -0.327 0.000 0.750 31 E HN 0.744 nan 8.360 nan 0.000 0.458 32 H N 0.909 119.943 119.070 -0.059 0.000 2.395 32 H HA 0.110 4.666 4.556 0.000 0.000 0.299 32 H C 2.493 177.782 175.328 -0.065 0.000 1.070 32 H CA 1.200 57.210 56.048 -0.062 0.000 1.356 32 H CB -0.054 29.655 29.762 -0.088 0.000 1.401 32 H HN 0.190 nan 8.280 nan 0.000 0.524 33 I N 0.566 121.164 120.570 0.048 0.000 2.226 33 I HA -0.264 3.906 4.170 0.000 0.000 0.245 33 I C 2.590 178.701 176.117 -0.010 0.000 1.100 33 I CA 0.787 62.094 61.300 0.013 0.000 1.374 33 I CB -0.229 37.774 38.000 0.005 0.000 1.057 33 I HN 0.081 nan 8.210 nan 0.000 0.413 34 L N 0.517 121.715 121.223 -0.042 0.000 2.042 34 L HA -0.223 4.117 4.340 0.000 0.000 0.210 34 L C 2.274 179.101 176.870 -0.071 0.000 1.076 34 L CA 1.729 56.524 54.840 -0.076 0.000 0.749 34 L CB -0.510 41.469 42.059 -0.132 0.000 0.893 34 L HN 0.180 nan 8.230 nan 0.000 0.432 35 L N -0.473 120.717 121.223 -0.055 0.000 2.093 35 L HA 0.037 4.377 4.340 0.000 0.000 0.208 35 L C 2.313 179.184 176.870 0.002 0.000 1.085 35 L CA 1.978 56.801 54.840 -0.028 0.000 0.755 35 L CB -1.436 40.619 42.059 -0.006 0.000 0.904 35 L HN 0.277 nan 8.230 nan 0.000 0.435 36 G N -0.301 108.508 108.800 0.015 0.000 2.440 36 G HA2 -0.249 3.711 3.960 0.000 0.000 0.218 36 G HA3 -0.249 3.711 3.960 0.000 0.000 0.218 36 G C 1.604 176.511 174.900 0.011 0.000 1.154 36 G CA 1.134 46.247 45.100 0.022 0.000 0.767 36 G HN 0.446 nan 8.290 nan 0.000 0.552 37 L N -0.454 120.770 121.223 0.002 0.000 2.046 37 L HA -0.056 4.284 4.340 0.000 0.000 0.208 37 L C 2.692 179.566 176.870 0.007 0.000 1.077 37 L CA 0.496 55.337 54.840 0.002 0.000 0.747 37 L CB -0.459 41.598 42.059 -0.004 0.000 0.896 37 L HN 0.204 nan 8.230 nan 0.000 0.432 38 L N -0.074 121.151 121.223 0.002 0.000 2.027 38 L HA -0.159 4.182 4.340 0.000 0.000 0.206 38 L C 2.725 179.609 176.870 0.025 0.000 1.074 38 L CA 1.703 56.554 54.840 0.019 0.000 0.745 38 L CB -0.632 41.439 42.059 0.021 0.000 0.898 38 L HN 0.105 nan 8.230 nan 0.000 0.433 39 R N -0.507 120.005 120.500 0.021 0.000 2.152 39 R HA -0.165 4.176 4.340 0.000 0.000 0.232 39 R C 2.065 178.376 176.300 0.019 0.000 1.117 39 R CA 1.052 57.164 56.100 0.022 0.000 0.981 39 R CB -0.440 29.873 30.300 0.020 0.000 0.870 39 R HN 0.490 nan 8.270 nan 0.000 0.451 40 E N 1.151 121.361 120.200 0.017 0.000 2.204 40 E HA -0.216 4.134 4.350 0.000 0.000 0.194 40 E C 0.361 176.970 176.600 0.015 0.000 0.989 40 E CA 1.077 57.486 56.400 0.014 0.000 0.824 40 E CB 0.255 29.963 29.700 0.013 0.000 0.756 40 E HN 0.305 nan 8.360 nan 0.000 0.477 41 E N -1.277 118.934 120.200 0.018 0.000 4.908 41 E HA -0.301 4.049 4.350 0.000 0.000 0.164 41 E C 1.438 178.047 176.600 0.015 0.000 1.196 41 E CA 1.926 58.337 56.400 0.018 0.000 2.347 41 E CB -1.269 28.441 29.700 0.016 0.000 1.786 41 E HN 0.349 nan 8.360 nan 0.000 0.456 42 E N 0.728 120.935 120.200 0.013 0.000 2.230 42 E HA 0.089 4.439 4.350 0.000 0.000 0.192 42 E C 1.159 177.765 176.600 0.011 0.000 0.987 42 E CA 0.590 56.996 56.400 0.011 0.000 0.841 42 E CB 0.159 29.864 29.700 0.009 0.000 0.783 42 E HN 0.259 nan 8.360 nan 0.000 0.481 43 G N 0.677 109.485 108.800 0.013 0.000 2.562 43 G HA2 0.164 4.125 3.960 0.000 0.000 0.275 43 G HA3 0.164 4.125 3.960 0.000 0.000 0.275 43 G C 0.805 175.709 174.900 0.007 0.000 1.196 43 G CA -0.551 44.556 45.100 0.013 0.000 0.908 43 G HN -0.027 nan 8.290 nan 0.000 0.524 44 I N 0.789 121.359 120.570 -0.001 0.000 2.194 44 I HA -0.311 3.860 4.170 0.000 0.000 0.246 44 I C 3.115 179.226 176.117 -0.010 0.000 1.093 44 I CA 1.780 63.072 61.300 -0.013 0.000 1.355 44 I CB -0.161 37.817 38.000 -0.036 0.000 1.046 44 I HN 0.534 nan 8.210 nan 0.000 0.413 45 A N 0.551 123.366 122.820 -0.008 0.000 1.902 45 A HA -0.177 4.143 4.320 0.000 0.000 0.217 45 A C 2.541 180.134 177.584 0.014 0.000 1.181 45 A CA 1.904 53.939 52.037 -0.003 0.000 0.623 45 A CB -0.874 18.125 19.000 -0.002 0.000 0.818 45 A HN 0.449 nan 8.150 nan 0.000 0.443 46 A N -0.398 122.432 122.820 0.017 0.000 1.902 46 A HA -0.138 4.182 4.320 0.000 0.000 0.217 46 A C 2.073 179.678 177.584 0.034 0.000 1.181 46 A CA 1.802 53.856 52.037 0.028 0.000 0.623 46 A CB -0.317 18.697 19.000 0.024 0.000 0.818 46 A HN 0.351 nan 8.150 nan 0.000 0.443 47 K N -0.203 120.211 120.400 0.022 0.000 2.097 47 K HA -0.015 4.305 4.320 0.000 0.000 0.205 47 K C 2.003 178.617 176.600 0.024 0.000 1.050 47 K CA 1.182 57.480 56.287 0.019 0.000 0.938 47 K CB -0.979 31.526 32.500 0.009 0.000 0.718 47 K HN 0.354 nan 8.250 nan 0.000 0.442 48 V N 1.980 121.908 119.914 0.024 0.000 2.261 48 V HA -0.224 3.896 4.120 0.000 0.000 0.246 48 V C 2.472 178.610 176.094 0.073 0.000 1.047 48 V CA 1.540 63.859 62.300 0.032 0.000 1.015 48 V CB -0.473 31.363 31.823 0.021 0.000 0.642 48 V HN 0.168 nan 8.190 nan 0.000 0.446 49 L N 0.058 121.345 121.223 0.106 0.000 2.083 49 L HA -0.152 4.188 4.340 0.000 0.000 0.209 49 L C 2.702 179.704 176.870 0.220 0.000 1.083 49 L CA 1.851 56.829 54.840 0.230 0.000 0.752 49 L CB -0.620 41.541 42.059 0.170 0.000 0.899 49 L HN 0.438 nan 8.230 nan 0.000 0.433 50 S N -0.050 115.719 115.700 0.116 0.000 2.387 50 S HA -0.206 4.264 4.470 0.000 0.000 0.226 50 S C 2.058 176.668 174.600 0.017 0.000 1.026 50 S CA 1.372 59.613 58.200 0.068 0.000 0.972 50 S CB -0.004 63.225 63.200 0.048 0.000 0.814 50 S HN 0.213 nan 8.310 nan 0.000 0.477 51 K N 1.368 121.777 120.400 0.015 0.000 2.097 51 K HA -0.009 4.312 4.320 0.000 0.000 0.205 51 K C 1.911 178.483 176.600 -0.045 0.000 1.050 51 K CA 1.764 58.043 56.287 -0.013 0.000 0.938 51 K CB -0.702 31.795 32.500 -0.005 0.000 0.718 51 K HN 0.432 nan 8.250 nan 0.000 0.442 52 V N -3.214 116.671 119.914 -0.047 0.000 3.306 52 V HA 0.307 4.428 4.120 0.000 0.000 0.264 52 V C 1.170 177.100 176.094 -0.273 0.000 1.149 52 V CA 1.255 63.482 62.300 -0.123 0.000 1.143 52 V CB -0.119 31.656 31.823 -0.079 0.000 0.767 52 V HN 0.409 nan 8.190 nan 0.000 0.476 53 G N -0.914 107.735 108.800 -0.252 0.000 2.227 53 G HA2 -0.147 3.813 3.960 0.000 0.000 0.168 53 G HA3 -0.147 3.813 3.960 0.000 0.000 0.168 53 G C -0.229 174.448 174.900 -0.373 0.000 1.006 53 G CA -0.164 44.739 45.100 -0.327 0.000 0.684 53 G HN 0.486 nan 8.290 nan 0.000 0.489 54 F N 2.484 122.374 119.950 -0.100 0.000 2.459 54 F HA 0.529 5.056 4.527 0.000 0.000 0.346 54 F C 1.375 177.169 175.800 -0.010 0.000 1.128 54 F CA 0.839 58.792 58.000 -0.077 0.000 1.268 54 F CB 1.197 40.200 39.000 0.006 0.000 1.161 54 F HN 0.148 nan 8.300 nan 0.000 0.583 55 T N -1.855 112.858 114.554 0.265 0.000 2.930 55 T HA 0.322 4.673 4.350 0.000 0.000 0.290 55 T C 0.637 175.459 174.700 0.205 0.000 1.052 55 T CA -0.899 61.313 62.100 0.187 0.000 1.017 55 T CB 1.662 70.615 68.868 0.141 0.000 1.137 55 T HN 0.639 nan 8.240 nan 0.000 0.511 56 E N 0.573 120.849 120.200 0.127 0.000 2.085 56 E HA -0.144 4.206 4.350 0.000 0.000 0.194 56 E C 2.392 179.050 176.600 0.096 0.000 0.994 56 E CA 1.222 57.678 56.400 0.094 0.000 0.801 56 E CB -0.400 29.335 29.700 0.058 0.000 0.743 56 E HN 0.763 nan 8.360 nan 0.000 0.453 57 A N 1.064 123.946 122.820 0.103 0.000 1.902 57 A HA -0.229 4.091 4.320 0.000 0.000 0.217 57 A C 2.068 179.719 177.584 0.112 0.000 1.181 57 A CA 1.523 53.612 52.037 0.086 0.000 0.623 57 A CB -0.825 18.224 19.000 0.081 0.000 0.818 57 A HN 0.421 nan 8.150 nan 0.000 0.443 58 Y N 0.450 120.791 120.300 0.069 0.000 2.114 58 Y HA -0.182 4.368 4.550 0.001 0.000 0.284 58 Y C 2.027 177.974 175.900 0.077 0.000 1.143 58 Y CA 1.953 60.109 58.100 0.093 0.000 1.135 58 Y CB -0.303 38.251 38.460 0.157 0.000 0.980 58 Y HN 0.211 nan 8.280 nan 0.000 0.499 59 L N 0.095 121.433 121.223 0.192 0.000 2.012 59 L HA -0.249 4.091 4.340 0.000 0.000 0.210 59 L C 2.530 179.338 176.870 -0.102 0.000 1.073 59 L CA 1.916 56.760 54.840 0.006 0.000 0.748 59 L CB -0.693 41.374 42.059 0.013 0.000 0.891 59 L HN 0.323 nan 8.230 nan 0.000 0.431 60 E N -0.071 120.100 120.200 -0.049 0.000 2.070 60 E HA -0.233 4.117 4.350 0.000 0.000 0.197 60 E C 2.109 178.653 176.600 -0.093 0.000 1.004 60 E CA 1.271 57.638 56.400 -0.056 0.000 0.805 60 E CB -0.299 29.387 29.700 -0.024 0.000 0.744 60 E HN 0.580 nan 8.360 nan 0.000 0.451 61 G N 1.374 110.102 108.800 -0.120 0.000 2.446 61 G HA2 -0.271 3.690 3.960 0.000 0.000 0.217 61 G HA3 -0.271 3.690 3.960 0.000 0.000 0.217 61 G C 1.556 176.329 174.900 -0.212 0.000 1.168 61 G CA 0.642 45.654 45.100 -0.147 0.000 0.771 61 G HN 0.050 nan 8.290 nan 0.000 0.551 62 K N 0.328 120.526 120.400 -0.337 0.000 2.097 62 K HA 0.083 4.404 4.320 0.000 0.000 0.205 62 K C 2.443 178.906 176.600 -0.230 0.000 1.050 62 K CA 0.522 56.594 56.287 -0.358 0.000 0.938 62 K CB -0.473 31.740 32.500 -0.478 0.000 0.718 62 K HN 0.423 nan 8.250 nan 0.000 0.442 63 I N 0.501 120.967 120.570 -0.173 0.000 2.179 63 I HA -0.257 3.913 4.170 0.000 0.000 0.242 63 I C 2.223 178.312 176.117 -0.046 0.000 1.088 63 I CA 0.891 62.125 61.300 -0.110 0.000 1.357 63 I CB -0.312 37.640 38.000 -0.080 0.000 1.051 63 I HN -0.167 nan 8.210 nan 0.000 0.409 64 V N 0.250 120.142 119.914 -0.037 0.000 2.332 64 V HA -0.238 3.882 4.120 0.000 0.000 0.248 64 V C 1.013 177.081 176.094 -0.042 0.000 1.055 64 V CA 1.371 63.665 62.300 -0.010 0.000 1.038 64 V CB -0.810 30.999 31.823 -0.023 0.000 0.651 64 V HN 0.377 nan 8.190 nan 0.000 0.450 68 G N 2.625 111.443 108.800 0.030 0.000 2.828 68 G HA2 -0.244 3.716 3.960 0.000 0.000 0.463 68 G HA3 -0.244 3.716 3.960 0.000 0.000 0.463 68 G C -0.600 174.407 174.900 0.179 0.000 1.394 68 G CA 0.029 45.167 45.100 0.064 0.000 0.862 68 G HN 0.174 nan 8.290 nan 0.000 0.540 69 K N -0.616 119.851 120.400 0.112 0.000 2.502 69 K HA 0.827 5.147 4.320 0.000 0.000 0.257 69 K C 0.228 176.859 176.600 0.051 0.000 0.938 69 K CA -0.509 55.832 56.287 0.089 0.000 0.819 69 K CB 2.093 34.586 32.500 -0.012 0.000 1.333 69 K HN 1.625 nan 8.250 nan 0.000 0.434 70 G N 1.008 109.831 108.800 0.039 0.000 3.140 70 G HA2 0.373 4.333 3.960 0.000 0.000 0.271 70 G HA3 0.373 4.333 3.960 0.000 0.000 0.271 70 G C -1.152 173.745 174.900 -0.003 0.000 1.370 70 G CA -0.868 44.248 45.100 0.026 0.000 1.014 70 G HN 0.653 nan 8.290 nan 0.000 0.541 71 E N 0.394 120.594 120.200 -0.001 0.000 2.408 71 E HA 0.129 4.479 4.350 0.000 0.000 0.259 71 E C -0.060 176.529 176.600 -0.018 0.000 1.110 71 E CA 0.026 56.420 56.400 -0.010 0.000 0.929 71 E CB 0.894 30.591 29.700 -0.005 0.000 0.971 71 E HN 0.316 nan 8.360 nan 0.000 0.438 72 E N 1.314 121.500 120.200 -0.024 0.000 2.442 72 E HA -0.005 4.345 4.350 0.000 0.000 0.262 72 E C -0.293 176.297 176.600 -0.017 0.000 1.004 72 E CA 0.393 56.777 56.400 -0.028 0.000 0.928 72 E CB 0.505 30.190 29.700 -0.025 0.000 0.937 72 E HN 0.289 nan 8.360 nan 0.000 0.446 73 I N 1.707 122.267 120.570 -0.018 0.000 2.385 73 I HA 0.006 4.176 4.170 0.000 0.000 0.294 73 I C 1.341 177.457 176.117 -0.002 0.000 0.988 73 I CA -0.073 61.224 61.300 -0.006 0.000 1.265 73 I CB 1.520 39.519 38.000 -0.002 0.000 1.388 73 I HN 0.466 nan 8.210 nan 0.000 0.480 74 S N 2.821 118.521 115.700 0.001 0.000 2.514 74 S HA 0.077 4.547 4.470 0.000 0.000 0.223 74 S C 0.670 175.274 174.600 0.007 0.000 1.046 74 S CA -0.440 57.761 58.200 0.002 0.000 0.914 74 S CB -0.092 63.108 63.200 -0.000 0.000 0.807 74 S HN 0.725 nan 8.310 nan 0.000 0.497 75 E N 2.136 122.342 120.200 0.010 0.000 2.405 75 E HA 0.177 4.527 4.350 0.000 0.000 0.253 75 E C -1.145 175.471 176.600 0.026 0.000 1.257 75 E CA -0.474 55.934 56.400 0.013 0.000 0.960 75 E CB 0.053 29.761 29.700 0.013 0.000 1.077 75 E HN 0.107 nan 8.360 nan 0.000 0.512 76 D N 0.503 120.921 120.400 0.029 0.000 2.382 76 D HA 0.313 4.953 4.640 0.000 0.000 0.245 76 D C 0.418 176.762 176.300 0.072 0.000 1.120 76 D CA 0.033 54.064 54.000 0.052 0.000 0.890 76 D CB 0.636 41.457 40.800 0.035 0.000 1.201 76 D HN 0.444 nan 8.370 nan 0.000 0.433 77 I N -2.063 118.585 120.570 0.130 0.000 3.294 77 I HA 0.732 4.902 4.170 0.000 0.000 0.311 77 I C -0.631 175.603 176.117 0.194 0.000 1.111 77 I CA -1.136 60.231 61.300 0.113 0.000 0.976 77 I CB 2.130 40.167 38.000 0.062 0.000 1.260 77 I HN 0.169 nan 8.210 nan 0.000 0.474 78 V N 0.150 120.111 119.914 0.079 0.000 3.007 78 V HA 0.571 4.691 4.120 0.000 0.000 0.311 78 V C -0.551 175.521 176.094 -0.037 0.000 1.120 78 V CA -0.978 61.381 62.300 0.098 0.000 0.980 78 V CB 1.579 33.444 31.823 0.071 0.000 1.033 78 V HN 0.812 nan 8.190 nan 0.000 0.429 79 L N 3.375 124.609 121.223 0.018 0.000 2.416 79 L HA 0.449 4.789 4.340 0.000 0.000 0.272 79 L C 1.187 178.049 176.870 -0.013 0.000 1.161 79 L CA 0.225 55.041 54.840 -0.041 0.000 0.845 79 L CB 1.322 43.411 42.059 0.050 0.000 1.119 79 L HN 1.071 nan 8.230 nan 0.000 0.464 80 S N 2.433 118.117 115.700 -0.028 0.000 2.608 80 S HA 0.227 4.698 4.470 0.000 0.000 0.261 80 S C -1.879 172.727 174.600 0.010 0.000 1.314 80 S CA -1.058 57.137 58.200 -0.008 0.000 0.992 80 S CB 0.865 64.058 63.200 -0.011 0.000 0.935 80 S HN 0.410 nan 8.310 nan 0.000 0.564 81 P HA -0.060 nan 4.420 nan 0.000 0.216 81 P C 1.693 179.007 177.300 0.022 0.000 1.150 81 P CA 1.051 64.162 63.100 0.019 0.000 0.837 81 P CB 0.025 31.733 31.700 0.013 0.000 0.786 82 R N -0.532 119.978 120.500 0.016 0.000 2.075 82 R HA -0.076 4.265 4.340 0.000 0.000 0.232 82 R C 2.138 178.456 176.300 0.031 0.000 1.126 82 R CA 1.783 57.895 56.100 0.021 0.000 0.963 82 R CB -0.602 29.704 30.300 0.011 0.000 0.858 82 R HN 0.055 nan 8.270 nan 0.000 0.435 83 S N 0.759 116.473 115.700 0.024 0.000 2.359 83 S HA -0.142 4.328 4.470 0.000 0.000 0.224 83 S C 1.670 176.306 174.600 0.060 0.000 1.035 83 S CA 1.528 59.747 58.200 0.032 0.000 1.018 83 S CB -0.117 63.084 63.200 0.002 0.000 0.876 83 S HN 0.387 nan 8.310 nan 0.000 0.448 84 K N 0.718 121.154 120.400 0.059 0.000 2.057 84 K HA -0.081 4.239 4.320 0.000 0.000 0.207 84 K C 2.427 179.075 176.600 0.080 0.000 1.049 84 K CA 1.028 57.362 56.287 0.078 0.000 0.931 84 K CB -0.144 32.395 32.500 0.066 0.000 0.714 84 K HN 0.293 nan 8.250 nan 0.000 0.440 85 Q N 0.644 120.481 119.800 0.062 0.000 2.079 85 Q HA -0.091 4.249 4.340 0.000 0.000 0.200 85 Q C 2.227 178.276 176.000 0.081 0.000 0.974 85 Q CA 1.202 57.039 55.803 0.058 0.000 0.840 85 Q CB -0.235 28.528 28.738 0.042 0.000 0.898 85 Q HN 0.396 nan 8.270 nan 0.000 0.430 86 I N 0.662 121.287 120.570 0.091 0.000 2.163 86 I HA -0.306 3.864 4.170 0.000 0.000 0.243 86 I C 2.289 178.508 176.117 0.169 0.000 1.085 86 I CA 1.070 62.444 61.300 0.123 0.000 1.347 86 I CB -0.291 37.769 38.000 0.100 0.000 1.044 86 I HN 0.133 nan 8.210 nan 0.000 0.408 87 L N 0.071 121.400 121.223 0.177 0.000 2.056 87 L HA -0.217 4.123 4.340 0.000 0.000 0.207 87 L C 2.598 179.611 176.870 0.239 0.000 1.078 87 L CA 1.407 56.414 54.840 0.279 0.000 0.749 87 L CB -0.673 41.572 42.059 0.311 0.000 0.901 87 L HN 0.322 nan 8.230 nan 0.000 0.433 88 E N 0.582 120.871 120.200 0.149 0.000 2.058 88 E HA -0.284 4.066 4.350 0.000 0.000 0.194 88 E C 2.245 178.880 176.600 0.058 0.000 0.997 88 E CA 1.284 57.732 56.400 0.080 0.000 0.801 88 E CB -0.030 29.701 29.700 0.050 0.000 0.746 88 E HN 0.246 nan 8.360 nan 0.000 0.450 89 L N 1.102 122.372 121.223 0.079 0.000 2.083 89 L HA -0.179 4.161 4.340 0.000 0.000 0.209 89 L C 2.519 179.503 176.870 0.190 0.000 1.083 89 L CA 2.274 57.150 54.840 0.061 0.000 0.752 89 L CB -0.772 41.351 42.059 0.106 0.000 0.899 89 L HN 0.268 nan 8.230 nan 0.000 0.433 90 S N -0.969 114.900 115.700 0.282 0.000 2.383 90 S HA -0.037 4.433 4.470 0.000 0.000 0.229 90 S C 1.423 176.130 174.600 0.178 0.000 1.030 90 S CA 0.450 58.863 58.200 0.355 0.000 1.002 90 S CB -1.604 61.826 63.200 0.384 0.000 0.829 90 S HN 0.472 nan 8.310 nan 0.000 0.467 94 A N 0.507 123.308 122.820 -0.032 0.000 1.933 94 A HA -0.170 4.151 4.320 0.000 0.000 0.218 94 A C 1.640 179.145 177.584 -0.132 0.000 1.175 94 A CA 2.449 54.291 52.037 -0.325 0.000 0.628 94 A CB -1.012 17.667 19.000 -0.534 0.000 0.814 94 A HN 0.579 nan 8.150 nan 0.000 0.444 95 N N -0.626 118.017 118.700 -0.095 0.000 2.216 95 N HA -0.092 4.648 4.740 0.000 0.000 0.183 95 N C 1.742 177.231 175.510 -0.035 0.000 1.017 95 N CA 1.200 54.206 53.050 -0.073 0.000 0.861 95 N CB -0.111 38.327 38.487 -0.081 0.000 0.986 95 N HN 0.458 nan 8.380 nan 0.000 0.428 96 K N 0.627 121.021 120.400 -0.010 0.000 2.057 96 K HA -0.043 4.277 4.320 0.000 0.000 0.207 96 K C 1.391 178.021 176.600 0.050 0.000 1.049 96 K CA 0.886 57.184 56.287 0.019 0.000 0.931 96 K CB -0.073 32.448 32.500 0.036 0.000 0.714 96 K HN 0.198 nan 8.250 nan 0.000 0.440 97 L N 0.702 121.972 121.223 0.079 0.000 2.599 97 L HA 0.032 4.372 4.340 0.000 0.000 0.230 97 L C 0.533 177.428 176.870 0.041 0.000 1.141 97 L CA 0.159 55.051 54.840 0.086 0.000 0.877 97 L CB -0.183 41.969 42.059 0.156 0.000 1.009 97 L HN 0.166 nan 8.230 nan 0.000 0.447 98 K N 1.212 121.614 120.400 0.004 0.000 3.148 98 K HA -0.164 4.156 4.320 0.000 0.000 0.267 98 K C -0.491 176.089 176.600 -0.034 0.000 0.996 98 K CA 0.380 56.654 56.287 -0.022 0.000 0.737 98 K CB -1.126 31.369 32.500 -0.009 0.000 1.308 98 K HN 0.248 nan 8.250 nan 0.000 0.470 99 T N 0.102 114.623 114.554 -0.055 0.000 2.895 99 T HA 0.231 4.581 4.350 0.000 0.000 0.283 99 T C 0.936 175.518 174.700 -0.196 0.000 1.014 99 T CA -0.922 61.137 62.100 -0.068 0.000 1.037 99 T CB 1.370 70.237 68.868 -0.002 0.000 1.006 99 T HN 0.149 nan 8.240 nan 0.000 0.468 100 N N 0.432 118.912 118.700 -0.366 0.000 2.416 100 N HA 0.024 4.764 4.740 0.000 0.000 0.177 100 N C -0.765 174.286 175.510 -0.764 0.000 1.036 100 N CA 0.830 53.439 53.050 -0.735 0.000 0.901 100 N CB 0.154 37.883 38.487 -1.263 0.000 0.976 100 N HN 0.570 nan 8.380 nan 0.000 0.444 101 Y N -0.053 120.233 120.300 -0.024 0.000 2.373 101 Y HA 0.476 5.027 4.550 0.000 0.000 0.336 101 Y C -0.112 175.781 175.900 -0.013 0.000 0.979 101 Y CA -0.861 57.235 58.100 -0.008 0.000 1.080 101 Y CB 1.196 39.682 38.460 0.043 0.000 1.190 101 Y HN -0.222 nan 8.280 nan 0.000 0.446 102 I N 3.773 124.384 120.570 0.068 0.000 2.363 102 I HA 0.366 4.537 4.170 0.000 0.000 0.292 102 I C 0.936 177.294 176.117 0.401 0.000 1.075 102 I CA 0.196 61.545 61.300 0.082 0.000 1.333 102 I CB 0.229 38.129 38.000 -0.167 0.000 1.415 102 I HN 0.830 nan 8.210 nan 0.000 0.502 103 G N 2.921 112.079 108.800 0.597 0.000 2.531 103 G HA2 0.304 4.265 3.960 0.000 0.000 0.313 103 G HA3 0.304 4.265 3.960 0.000 0.000 0.313 103 G C 1.088 176.149 174.900 0.269 0.000 1.238 103 G CA 0.092 45.416 45.100 0.374 0.000 0.994 103 G HN 0.640 nan 8.290 nan 0.000 0.493 104 T N -1.614 113.024 114.554 0.141 0.000 2.778 104 T HA -0.199 4.152 4.350 0.000 0.000 0.269 104 T C 1.859 176.573 174.700 0.023 0.000 1.050 104 T CA 2.076 64.223 62.100 0.079 0.000 1.137 104 T CB -0.270 68.622 68.868 0.041 0.000 0.860 104 T HN 0.653 nan 8.240 nan 0.000 0.468 105 E N 1.609 121.770 120.200 -0.065 0.000 2.106 105 E HA -0.239 4.111 4.350 0.000 0.000 0.192 105 E C 1.998 178.457 176.600 -0.234 0.000 0.984 105 E CA 1.493 57.779 56.400 -0.190 0.000 0.806 105 E CB -0.848 28.680 29.700 -0.287 0.000 0.750 105 E HN 0.716 nan 8.360 nan 0.000 0.458 106 H N 0.992 120.082 119.070 0.033 0.000 2.389 106 H HA 0.067 4.623 4.556 0.000 0.000 0.299 106 H C 2.472 177.851 175.328 0.085 0.000 1.081 106 H CA 1.308 57.382 56.048 0.043 0.000 1.345 106 H CB -0.057 29.786 29.762 0.135 0.000 1.393 106 H HN 0.212 nan 8.280 nan 0.000 0.520 107 I N 0.437 121.140 120.570 0.222 0.000 2.252 107 I HA -0.235 3.935 4.170 0.000 0.000 0.245 107 I C 2.549 178.717 176.117 0.085 0.000 1.102 107 I CA 0.688 62.097 61.300 0.181 0.000 1.385 107 I CB -0.163 37.930 38.000 0.156 0.000 1.064 107 I HN 0.090 nan 8.210 nan 0.000 0.414 108 L N 0.466 121.704 121.223 0.024 0.000 2.093 108 L HA -0.166 4.174 4.340 0.000 0.000 0.208 108 L C 2.214 179.054 176.870 -0.050 0.000 1.085 108 L CA 1.610 56.442 54.840 -0.013 0.000 0.755 108 L CB -0.610 41.432 42.059 -0.029 0.000 0.904 108 L HN 0.098 nan 8.230 nan 0.000 0.435 109 L N -0.048 121.092 121.223 -0.138 0.000 2.043 109 L HA -0.183 4.157 4.340 0.000 0.000 0.212 109 L C 2.561 179.339 176.870 -0.154 0.000 1.075 109 L CA 2.173 56.823 54.840 -0.316 0.000 0.752 109 L CB -1.334 40.284 42.059 -0.735 0.000 0.891 109 L HN 0.360 nan 8.230 nan 0.000 0.432 110 A N -0.877 121.977 122.820 0.057 0.000 1.898 110 A HA -0.150 4.170 4.320 0.000 0.000 0.216 110 A C 2.297 179.987 177.584 0.177 0.000 1.181 110 A CA 1.672 53.893 52.037 0.306 0.000 0.620 110 A CB -0.665 18.532 19.000 0.329 0.000 0.819 110 A HN 0.444 nan 8.150 nan 0.000 0.442 111 I N -0.247 120.382 120.570 0.098 0.000 2.127 111 I HA -0.306 3.864 4.170 0.000 0.000 0.241 111 I C 2.349 178.500 176.117 0.058 0.000 1.075 111 I CA 1.639 62.976 61.300 0.061 0.000 1.334 111 I CB -0.352 37.663 38.000 0.025 0.000 1.040 111 I HN 0.319 nan 8.210 nan 0.000 0.405 112 I N -0.101 120.496 120.570 0.045 0.000 2.179 112 I HA -0.305 3.865 4.170 0.000 0.000 0.242 112 I C 2.677 178.840 176.117 0.077 0.000 1.088 112 I CA 1.207 62.534 61.300 0.044 0.000 1.357 112 I CB -0.481 37.529 38.000 0.017 0.000 1.051 112 I HN 0.323 nan 8.210 nan 0.000 0.409 113 Q N 0.418 120.295 119.800 0.128 0.000 2.135 113 Q HA -0.249 4.091 4.340 0.000 0.000 0.204 113 Q C 2.127 178.205 176.000 0.130 0.000 0.981 113 Q CA 1.401 57.313 55.803 0.183 0.000 0.856 113 Q CB -0.373 28.590 28.738 0.374 0.000 0.902 113 Q HN 0.473 nan 8.270 nan 0.000 0.425 114 E N -0.515 119.755 120.200 0.118 0.000 2.110 114 E HA -0.164 4.186 4.350 0.000 0.000 0.193 114 E C 1.210 177.844 176.600 0.057 0.000 0.988 114 E CA 1.342 57.790 56.400 0.080 0.000 0.804 114 E CB -0.035 29.709 29.700 0.073 0.000 0.745 114 E HN 0.505 nan 8.360 nan 0.000 0.458 115 G N 0.748 109.581 108.800 0.055 0.000 2.267 115 G HA2 -0.293 3.667 3.960 0.000 0.000 0.257 115 G HA3 -0.293 3.667 3.960 0.000 0.000 0.257 115 G C 0.450 175.370 174.900 0.033 0.000 0.998 115 G CA 0.856 45.983 45.100 0.045 0.000 0.620 115 G HN 0.445 nan 8.290 nan 0.000 0.529 116 E N -0.600 119.616 120.200 0.027 0.000 2.447 116 E HA 0.596 4.947 4.350 0.000 0.000 0.251 116 E C 0.578 177.183 176.600 0.008 0.000 0.910 116 E CA -0.564 55.847 56.400 0.018 0.000 0.841 116 E CB 1.621 31.330 29.700 0.015 0.000 1.403 116 E HN 1.559 nan 8.360 nan 0.000 0.400 117 G N -0.078 108.720 108.800 -0.003 0.000 2.746 117 G HA2 -0.219 3.742 3.960 0.000 0.000 0.685 117 G HA3 -0.219 3.742 3.960 0.000 0.000 0.685 117 G C 0.352 175.234 174.900 -0.030 0.000 1.350 117 G CA -0.292 44.797 45.100 -0.019 0.000 0.837 117 G HN 0.491 nan 8.290 nan 0.000 0.564 118 I N 1.047 121.582 120.570 -0.058 0.000 2.315 118 I HA -0.121 4.049 4.170 0.000 0.000 0.248 118 I C 3.142 179.213 176.117 -0.077 0.000 1.117 118 I CA 1.869 63.121 61.300 -0.079 0.000 1.404 118 I CB -0.585 37.339 38.000 -0.126 0.000 1.071 118 I HN 0.784 nan 8.210 nan 0.000 0.419 119 A N 1.264 124.036 122.820 -0.081 0.000 1.883 119 A HA -0.270 4.050 4.320 0.000 0.000 0.217 119 A C 1.998 179.560 177.584 -0.038 0.000 1.186 119 A CA 2.444 54.433 52.037 -0.081 0.000 0.624 119 A CB -1.032 17.921 19.000 -0.077 0.000 0.822 119 A HN 0.482 nan 8.150 nan 0.000 0.444 120 N N -0.865 117.829 118.700 -0.010 0.000 2.244 120 N HA -0.123 4.617 4.740 0.000 0.000 0.183 120 N C 1.774 177.312 175.510 0.047 0.000 1.016 120 N CA 1.331 54.395 53.050 0.023 0.000 0.866 120 N CB -0.144 38.359 38.487 0.028 0.000 0.980 120 N HN 0.598 nan 8.380 nan 0.000 0.430 121 K N 1.040 121.459 120.400 0.031 0.000 2.097 121 K HA -0.068 4.252 4.320 0.000 0.000 0.206 121 K C 1.690 178.353 176.600 0.106 0.000 1.049 121 K CA 1.021 57.342 56.287 0.057 0.000 0.933 121 K CB 0.000 32.511 32.500 0.018 0.000 0.717 121 K HN 0.150 nan 8.250 nan 0.000 0.442 122 I N 0.870 121.479 120.570 0.065 0.000 2.252 122 I HA -0.275 3.896 4.170 0.000 0.000 0.245 122 I C 2.087 178.361 176.117 0.261 0.000 1.102 122 I CA 0.939 62.313 61.300 0.124 0.000 1.385 122 I CB -0.176 37.828 38.000 0.008 0.000 1.064 122 I HN 0.159 nan 8.210 nan 0.000 0.414 123 L N 0.533 121.863 121.223 0.178 0.000 2.042 123 L HA -0.239 4.102 4.340 0.000 0.000 0.210 123 L C 2.310 179.320 176.870 0.235 0.000 1.076 123 L CA 1.319 56.316 54.840 0.262 0.000 0.749 123 L CB -0.824 41.328 42.059 0.156 0.000 0.893 123 L HN 0.324 nan 8.230 nan 0.000 0.432 124 N N -0.613 118.191 118.700 0.175 0.000 2.120 124 N HA -0.233 4.507 4.740 0.000 0.000 0.188 124 N C 1.756 177.362 175.510 0.159 0.000 1.024 124 N CA 1.282 54.415 53.050 0.138 0.000 0.852 124 N CB -0.512 38.040 38.487 0.108 0.000 1.003 124 N HN 0.332 nan 8.380 nan 0.000 0.424 125 Y N 1.452 121.813 120.300 0.101 0.000 2.165 125 Y HA -0.136 4.415 4.550 0.000 0.000 0.286 125 Y C 2.177 178.153 175.900 0.126 0.000 1.155 125 Y CA 1.777 59.940 58.100 0.104 0.000 1.164 125 Y CB -0.305 38.223 38.460 0.112 0.000 0.978 125 Y HN 0.084 nan 8.280 nan 0.000 0.513 126 A N -0.374 122.651 122.820 0.342 0.000 2.168 126 A HA 0.183 4.503 4.320 0.000 0.000 0.215 126 A C 1.925 179.522 177.584 0.021 0.000 1.152 126 A CA 1.072 53.226 52.037 0.195 0.000 0.716 126 A CB -1.411 17.749 19.000 0.267 0.000 0.794 126 A HN 0.998 nan 8.150 nan 0.000 0.465 127 G N -1.537 107.284 108.800 0.036 0.000 2.147 127 G HA2 -0.201 3.759 3.960 0.000 0.000 0.244 127 G HA3 -0.201 3.759 3.960 0.000 0.000 0.244 127 G C 0.656 175.555 174.900 -0.001 0.000 1.005 127 G CA 0.867 45.964 45.100 -0.006 0.000 0.713 127 G HN 1.714 nan 8.290 nan 0.000 0.515 128 V N -3.111 116.827 119.914 0.040 0.000 3.070 128 V HA 0.420 4.540 4.120 0.000 0.000 0.345 128 V C 1.576 177.721 176.094 0.085 0.000 1.403 128 V CA 0.597 62.915 62.300 0.031 0.000 1.155 128 V CB 0.444 32.247 31.823 -0.033 0.000 1.140 128 V HN 0.182 nan 8.190 nan 0.000 0.505 129 N N 2.399 121.152 118.700 0.088 0.000 2.058 129 N HA -0.195 4.546 4.740 0.000 0.000 0.191 129 N C 1.306 176.849 175.510 0.054 0.000 1.037 129 N CA 2.391 55.490 53.050 0.082 0.000 0.848 129 N CB 0.004 38.533 38.487 0.070 0.000 1.021 129 N HN 0.574 nan 8.380 nan 0.000 0.422 130 D N 0.237 120.659 120.400 0.036 0.000 2.224 130 D HA -0.023 4.618 4.640 0.000 0.000 0.205 130 D C 2.025 178.335 176.300 0.017 0.000 0.965 130 D CA 0.439 54.453 54.000 0.023 0.000 0.852 130 D CB -0.022 40.787 40.800 0.016 0.000 0.947 130 D HN 0.310 nan 8.370 nan 0.000 0.494 131 R N 0.102 120.611 120.500 0.014 0.000 2.092 131 R HA -0.036 4.304 4.340 0.000 0.000 0.231 131 R C 2.126 178.434 176.300 0.014 0.000 1.119 131 R CA 1.122 57.224 56.100 0.003 0.000 0.970 131 R CB -0.499 29.793 30.300 -0.014 0.000 0.864 131 R HN 0.131 nan 8.270 nan 0.000 0.440 132 T N 2.069 116.647 114.554 0.041 0.000 2.708 132 T HA -0.132 4.218 4.350 0.000 0.000 0.266 132 T C 1.789 176.504 174.700 0.024 0.000 1.037 132 T CA 1.039 63.173 62.100 0.058 0.000 1.146 132 T CB -0.259 68.677 68.868 0.113 0.000 0.865 132 T HN 0.067 nan 8.240 nan 0.000 0.435 133 L N 1.551 122.785 121.223 0.017 0.000 2.012 133 L HA -0.029 4.311 4.340 0.000 0.000 0.210 133 L C 2.619 179.483 176.870 -0.011 0.000 1.073 133 L CA 2.031 56.869 54.840 -0.004 0.000 0.748 133 L CB -1.124 40.936 42.059 0.003 0.000 0.891 133 L HN 0.240 nan 8.230 nan 0.000 0.431 134 A N -1.135 121.683 122.820 -0.003 0.000 1.883 134 A HA -0.299 4.021 4.320 0.000 0.000 0.217 134 A C 2.288 179.866 177.584 -0.011 0.000 1.186 134 A CA 1.892 53.925 52.037 -0.007 0.000 0.624 134 A CB -0.780 18.218 19.000 -0.004 0.000 0.822 134 A HN 0.587 nan 8.150 nan 0.000 0.444 135 Q N -0.822 118.974 119.800 -0.008 0.000 2.119 135 Q HA -0.108 4.232 4.340 0.000 0.000 0.201 135 Q C 1.842 177.832 176.000 -0.017 0.000 0.972 135 Q CA 1.639 57.437 55.803 -0.009 0.000 0.847 135 Q CB -0.426 28.311 28.738 -0.002 0.000 0.903 135 Q HN 0.530 nan 8.270 nan 0.000 0.433 136 L N -0.324 120.886 121.223 -0.022 0.000 2.056 136 L HA -0.091 4.249 4.340 0.000 0.000 0.207 136 L C 1.941 178.778 176.870 -0.055 0.000 1.078 136 L CA 2.254 57.067 54.840 -0.045 0.000 0.749 136 L CB -1.006 41.017 42.059 -0.060 0.000 0.901 136 L HN 0.213 nan 8.230 nan 0.000 0.433 137 T N 0.601 115.127 114.554 -0.046 0.000 2.746 137 T HA -0.156 4.194 4.350 0.000 0.000 0.267 137 T C 1.891 176.574 174.700 -0.027 0.000 1.039 137 T CA 2.001 64.076 62.100 -0.040 0.000 1.142 137 T CB -0.470 68.383 68.868 -0.026 0.000 0.866 137 T HN 0.631 nan 8.240 nan 0.000 0.444 138 I N -0.209 120.348 120.570 -0.020 0.000 2.353 138 I HA 0.041 4.211 4.170 0.000 0.000 0.248 138 I C 0.640 176.747 176.117 -0.017 0.000 1.119 138 I CA 0.762 62.053 61.300 -0.014 0.000 1.417 138 I CB -0.399 37.595 38.000 -0.010 0.000 1.078 138 I HN -0.063 nan 8.210 nan 0.000 0.421 142 G N 0.000 108.807 108.800 0.012 0.000 5.446 142 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 142 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 142 G CA 0.000 45.109 45.100 0.015 0.000 0.502 142 G HN 0.000 nan 8.290 nan 0.000 0.925