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 1s1i_1_O DATA FIRST_RESID 22 DATA SEQUENCE DNVYLKLLVK LYTFLARRTD APFNKVVLKA LFLSKINRPP VSVSRIARAL DATA SEQUENCE KQEGAANKTV VVVGTVTDDA RIFEFPKTTV AALRFTAGAR AKIVKAGGEC DATA SEQUENCE ITLDQLAVRA PKGQNTLILR 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 22 D HA 0.000 nan 4.640 nan 0.000 0.175 22 D C 0.000 176.183 176.300 -0.196 0.000 2.045 22 D CA 0.000 53.910 54.000 -0.149 0.000 0.868 22 D CB 0.000 40.736 40.800 -0.107 0.000 0.688 23 N N 0.245 118.731 118.700 -0.357 0.000 3.313 23 N HA 0.054 4.794 4.740 0.000 0.000 0.257 23 N C 0.817 176.153 175.510 -0.290 0.000 1.427 23 N CA -0.014 52.895 53.050 -0.235 0.000 0.967 23 N CB 0.228 38.642 38.487 -0.122 0.000 3.255 23 N HN 0.111 nan 8.380 nan 0.000 0.507 24 V N 1.998 121.804 119.914 -0.181 0.000 2.255 24 V HA -0.215 3.905 4.120 0.000 0.000 0.247 24 V C 2.465 178.499 176.094 -0.100 0.000 1.051 24 V CA 2.861 65.104 62.300 -0.094 0.000 1.018 24 V CB -1.022 30.800 31.823 -0.002 0.000 0.641 24 V HN 0.626 nan 8.190 nan 0.000 0.445 25 Y N 0.024 120.333 120.300 0.016 0.000 2.181 25 Y HA -0.122 4.428 4.550 -0.000 0.000 0.288 25 Y C 2.131 178.048 175.900 0.028 0.000 1.146 25 Y CA 1.762 59.876 58.100 0.024 0.000 1.164 25 Y CB -1.322 37.155 38.460 0.028 0.000 0.982 25 Y HN 0.292 nan 8.280 nan 0.000 0.515 26 L N 0.940 121.825 121.223 -0.564 0.000 2.046 26 L HA -0.130 4.210 4.340 0.000 0.000 0.208 26 L C 2.107 178.905 176.870 -0.120 0.000 1.077 26 L CA 1.773 56.449 54.840 -0.272 0.000 0.747 26 L CB -0.654 41.128 42.059 -0.461 0.000 0.896 26 L HN 0.085 nan 8.230 nan 0.000 0.432 27 K N -0.248 120.064 120.400 -0.147 0.000 2.001 27 K HA -0.082 4.238 4.320 0.000 0.000 0.208 27 K C 2.185 178.753 176.600 -0.054 0.000 1.048 27 K CA 1.771 58.012 56.287 -0.076 0.000 0.932 27 K CB -0.706 31.753 32.500 -0.068 0.000 0.715 27 K HN 0.388 nan 8.250 nan 0.000 0.437 28 L N 0.967 122.169 121.223 -0.036 0.000 2.046 28 L HA -0.155 4.185 4.340 0.000 0.000 0.208 28 L C 2.540 179.373 176.870 -0.062 0.000 1.077 28 L CA 0.993 55.822 54.840 -0.018 0.000 0.747 28 L CB -0.596 41.474 42.059 0.018 0.000 0.896 28 L HN 0.101 nan 8.230 nan 0.000 0.432 29 L N -0.233 120.953 121.223 -0.060 0.000 2.017 29 L HA -0.174 4.166 4.340 0.000 0.000 0.208 29 L C 2.742 179.183 176.870 -0.715 0.000 1.073 29 L CA 1.364 56.113 54.840 -0.151 0.000 0.745 29 L CB -0.870 41.257 42.059 0.112 0.000 0.894 29 L HN 0.266 nan 8.230 nan 0.000 0.432 30 V N -1.907 117.724 119.914 -0.472 0.000 2.343 30 V HA -0.230 3.890 4.120 0.000 0.000 0.247 30 V C 2.577 178.397 176.094 -0.457 0.000 1.051 30 V CA 1.912 63.878 62.300 -0.556 0.000 1.036 30 V CB -0.701 31.062 31.823 -0.100 0.000 0.654 30 V HN 0.277 nan 8.190 nan 0.000 0.451 31 K N 0.323 120.587 120.400 -0.227 0.000 2.057 31 K HA -0.056 4.264 4.320 0.000 0.000 0.207 31 K C 2.102 178.686 176.600 -0.027 0.000 1.049 31 K CA 1.699 57.932 56.287 -0.091 0.000 0.931 31 K CB -0.696 31.817 32.500 0.021 0.000 0.714 31 K HN 0.465 nan 8.250 nan 0.000 0.440 32 L N 0.941 122.113 121.223 -0.084 0.000 2.017 32 L HA -0.126 4.214 4.340 0.000 0.000 0.208 32 L C 0.363 177.295 176.870 0.103 0.000 1.073 32 L CA 1.673 56.558 54.840 0.076 0.000 0.745 32 L CB -0.749 41.349 42.059 0.065 0.000 0.894 32 L HN 0.348 nan 8.230 nan 0.000 0.432 33 Y N -1.148 119.218 120.300 0.110 0.000 2.736 33 Y HA 0.391 4.941 4.550 -0.000 0.000 0.339 33 Y C 1.174 177.089 175.900 0.025 0.000 1.301 33 Y CA -0.047 58.102 58.100 0.081 0.000 1.676 33 Y CB -0.162 38.345 38.460 0.078 0.000 1.725 33 Y HN -0.090 nan 8.280 nan 0.000 0.466 34 T N -0.587 113.978 114.554 0.017 0.000 3.236 34 T HA 0.215 4.565 4.350 0.000 0.000 0.265 34 T C -0.129 174.446 174.700 -0.208 0.000 0.912 34 T CA -0.026 61.984 62.100 -0.150 0.000 0.946 34 T CB -0.145 68.527 68.868 -0.326 0.000 1.241 34 T HN 0.271 nan 8.240 nan 0.000 0.513 35 F N 2.690 122.650 119.950 0.018 0.000 2.752 35 F HA 0.544 5.071 4.527 0.000 0.000 0.332 35 F C 0.825 176.654 175.800 0.048 0.000 1.188 35 F CA -0.041 57.972 58.000 0.022 0.000 1.296 35 F CB 0.047 39.055 39.000 0.013 0.000 1.526 35 F HN 0.166 nan 8.300 nan 0.000 0.576 36 L N -1.216 120.108 121.223 0.169 0.000 2.186 36 L HA 0.212 4.552 4.340 0.000 0.000 0.182 36 L C 2.225 179.158 176.870 0.105 0.000 1.190 36 L CA 0.608 55.541 54.840 0.156 0.000 1.051 36 L CB -0.771 41.398 42.059 0.183 0.000 2.162 36 L HN 0.161 nan 8.230 nan 0.000 0.494 37 A N 0.472 123.341 122.820 0.081 0.000 1.877 37 A HA -0.151 4.169 4.320 0.000 0.000 0.216 37 A C 2.234 179.833 177.584 0.025 0.000 1.186 37 A CA 1.464 53.529 52.037 0.047 0.000 0.620 37 A CB -0.367 18.642 19.000 0.015 0.000 0.822 37 A HN 0.235 nan 8.150 nan 0.000 0.443 38 R N -0.774 119.728 120.500 0.002 0.000 2.073 38 R HA -0.039 4.301 4.340 0.000 0.000 0.229 38 R C 2.387 178.707 176.300 0.033 0.000 1.120 38 R CA 1.437 57.532 56.100 -0.008 0.000 0.967 38 R CB -0.726 29.537 30.300 -0.063 0.000 0.862 38 R HN 0.675 nan 8.270 nan 0.000 0.436 39 R N 0.273 120.820 120.500 0.079 0.000 2.081 39 R HA -0.073 4.267 4.340 0.000 0.000 0.235 39 R C 0.642 176.982 176.300 0.065 0.000 1.131 39 R CA 1.585 57.741 56.100 0.094 0.000 0.960 39 R CB 0.072 30.453 30.300 0.134 0.000 0.856 39 R HN 0.142 nan 8.270 nan 0.000 0.436 40 T N -0.452 114.140 114.554 0.064 0.000 3.160 40 T HA 0.148 4.498 4.350 0.000 0.000 0.251 40 T C 0.145 174.870 174.700 0.042 0.000 1.088 40 T CA -0.389 61.742 62.100 0.052 0.000 1.119 40 T CB 0.116 69.019 68.868 0.057 0.000 2.590 40 T HN 0.069 nan 8.240 nan 0.000 0.482 41 D N 0.558 120.985 120.400 0.044 0.000 2.818 41 D HA 0.454 5.094 4.640 0.000 0.000 0.250 41 D C 0.644 176.967 176.300 0.039 0.000 1.496 41 D CA 0.056 54.078 54.000 0.036 0.000 1.192 41 D CB -0.971 39.851 40.800 0.037 0.000 0.963 41 D HN 0.587 nan 8.370 nan 0.000 0.259 42 A N 1.582 124.439 122.820 0.061 0.000 2.613 42 A HA 0.063 4.383 4.320 0.000 0.000 0.230 42 A C -1.588 176.023 177.584 0.044 0.000 1.051 42 A CA -0.203 51.880 52.037 0.077 0.000 0.754 42 A CB -0.125 18.986 19.000 0.185 0.000 0.979 42 A HN 0.133 nan 8.150 nan 0.000 0.510 43 P HA -0.035 nan 4.420 nan 0.000 0.222 43 P C 0.070 177.258 177.300 -0.187 0.000 1.147 43 P CA 0.739 63.745 63.100 -0.156 0.000 0.790 43 P CB -0.029 31.521 31.700 -0.250 0.000 0.780 44 F N 0.220 120.170 119.950 -0.000 0.000 2.539 44 F HA 0.052 4.580 4.527 0.000 0.000 0.340 44 F C 1.620 177.421 175.800 0.001 0.000 1.185 44 F CA 0.590 58.585 58.000 -0.008 0.000 1.333 44 F CB -0.391 38.597 39.000 -0.020 0.000 1.152 44 F HN -0.018 nan 8.300 nan 0.000 0.602 45 N N -0.069 118.740 118.700 0.182 0.000 2.850 45 N HA -0.216 4.524 4.740 0.000 0.000 0.249 45 N C 0.771 176.375 175.510 0.157 0.000 1.060 45 N CA 0.996 54.131 53.050 0.143 0.000 0.825 45 N CB -0.502 38.075 38.487 0.149 0.000 1.132 45 N HN 0.562 nan 8.380 nan 0.000 0.564 46 K N 0.182 120.638 120.400 0.093 0.000 2.826 46 K HA 0.248 4.568 4.320 0.000 0.000 0.195 46 K C 1.482 178.100 176.600 0.029 0.000 1.516 46 K CA 0.745 57.056 56.287 0.041 0.000 1.213 46 K CB -0.165 32.320 32.500 -0.024 0.000 1.762 46 K HN -0.057 nan 8.250 nan 0.000 0.583 47 V N 1.899 121.807 119.914 -0.010 0.000 2.343 47 V HA -0.149 3.971 4.120 0.000 0.000 0.247 47 V C 2.420 178.552 176.094 0.063 0.000 1.051 47 V CA 1.850 64.140 62.300 -0.016 0.000 1.036 47 V CB -0.428 31.338 31.823 -0.096 0.000 0.654 47 V HN 0.161 nan 8.190 nan 0.000 0.451 48 V N -0.146 119.826 119.914 0.097 0.000 2.490 48 V HA -0.202 3.918 4.120 0.000 0.000 0.250 48 V C 2.297 178.535 176.094 0.239 0.000 1.061 48 V CA 2.213 64.575 62.300 0.102 0.000 1.064 48 V CB -0.038 31.749 31.823 -0.061 0.000 0.670 48 V HN 0.535 nan 8.190 nan 0.000 0.461 49 L N 0.365 121.772 121.223 0.307 0.000 2.046 49 L HA -0.106 4.234 4.340 0.000 0.000 0.208 49 L C 2.480 179.480 176.870 0.216 0.000 1.077 49 L CA 2.010 57.033 54.840 0.304 0.000 0.747 49 L CB -0.881 41.259 42.059 0.135 0.000 0.896 49 L HN 0.169 nan 8.230 nan 0.000 0.432 50 K N 0.075 120.559 120.400 0.138 0.000 2.057 50 K HA -0.032 4.288 4.320 0.000 0.000 0.207 50 K C 2.150 178.861 176.600 0.184 0.000 1.049 50 K CA 1.437 57.807 56.287 0.140 0.000 0.931 50 K CB -0.908 31.632 32.500 0.067 0.000 0.714 50 K HN 0.480 nan 8.250 nan 0.000 0.440 51 A N 1.577 124.485 122.820 0.146 0.000 1.877 51 A HA -0.120 4.200 4.320 0.000 0.000 0.216 51 A C 2.339 180.009 177.584 0.143 0.000 1.186 51 A CA 1.272 53.384 52.037 0.125 0.000 0.620 51 A CB -0.655 18.406 19.000 0.102 0.000 0.822 51 A HN 0.188 nan 8.150 nan 0.000 0.443 52 L N -2.393 118.943 121.223 0.188 0.000 2.141 52 L HA -0.060 4.280 4.340 0.000 0.000 0.209 52 L C 1.621 178.587 176.870 0.160 0.000 1.094 52 L CA 0.724 55.673 54.840 0.181 0.000 0.763 52 L CB -0.371 41.834 42.059 0.244 0.000 0.908 52 L HN 0.448 nan 8.230 nan 0.000 0.437 53 F N 1.065 121.046 119.950 0.052 0.000 2.859 53 F HA 0.271 4.798 4.527 0.000 0.000 0.315 53 F C -0.028 175.783 175.800 0.019 0.000 1.207 53 F CA -0.256 57.757 58.000 0.022 0.000 1.370 53 F CB -0.037 38.969 39.000 0.011 0.000 1.314 53 F HN -0.091 nan 8.300 nan 0.000 0.555 54 L N -0.898 120.324 121.223 -0.002 0.000 2.510 54 L HA 0.509 4.849 4.340 0.000 0.000 0.252 54 L C -0.227 176.617 176.870 -0.045 0.000 1.091 54 L CA -0.621 54.211 54.840 -0.013 0.000 0.888 54 L CB 1.678 43.768 42.059 0.052 0.000 1.507 54 L HN -0.163 nan 8.230 nan 0.000 0.407 55 S N 0.591 116.273 115.700 -0.030 0.000 2.568 55 S HA 0.090 4.560 4.470 0.000 0.000 0.282 55 S C 0.846 175.443 174.600 -0.005 0.000 1.338 55 S CA 0.011 58.194 58.200 -0.028 0.000 1.045 55 S CB 1.013 64.202 63.200 -0.017 0.000 0.873 55 S HN 0.582 nan 8.310 nan 0.000 0.516 56 K N 1.582 121.980 120.400 -0.003 0.000 2.097 56 K HA 0.047 4.367 4.320 0.000 0.000 0.205 56 K C 0.514 177.126 176.600 0.021 0.000 1.050 56 K CA 1.192 57.490 56.287 0.018 0.000 0.938 56 K CB -0.055 32.459 32.500 0.023 0.000 0.718 56 K HN 0.524 nan 8.250 nan 0.000 0.442 57 I N 2.305 122.883 120.570 0.012 0.000 2.268 57 I HA 0.068 4.238 4.170 0.000 0.000 0.298 57 I C 0.207 176.333 176.117 0.015 0.000 1.185 57 I CA 0.513 61.821 61.300 0.014 0.000 1.548 57 I CB -0.561 37.445 38.000 0.009 0.000 1.492 57 I HN 0.324 nan 8.210 nan 0.000 0.711 58 N N 2.721 121.434 118.700 0.022 0.000 2.626 58 N HA 0.019 4.759 4.740 0.000 0.000 0.339 58 N C 0.553 176.081 175.510 0.031 0.000 0.610 58 N CA -0.068 52.997 53.050 0.025 0.000 1.434 58 N CB 0.631 39.135 38.487 0.028 0.000 1.551 58 N HN 0.305 nan 8.380 nan 0.000 1.653 59 R N 1.369 121.892 120.500 0.039 0.000 2.637 59 R HA 0.264 4.604 4.340 0.000 0.000 0.269 59 R C -1.801 174.524 176.300 0.040 0.000 1.089 59 R CA -0.924 55.203 56.100 0.046 0.000 1.177 59 R CB 0.341 30.678 30.300 0.061 0.000 1.091 59 R HN 0.126 nan 8.270 nan 0.000 0.540 60 P HA 0.141 nan 4.420 nan 0.000 0.209 60 P C -2.054 175.266 177.300 0.033 0.000 1.203 60 P CA 0.788 63.912 63.100 0.039 0.000 0.916 60 P CB -0.780 30.942 31.700 0.037 0.000 0.763 61 P HA 0.139 nan 4.420 nan 0.000 0.306 61 P C 0.506 177.817 177.300 0.019 0.000 1.309 61 P CA -0.292 62.821 63.100 0.022 0.000 0.759 61 P CB 0.856 32.566 31.700 0.017 0.000 1.314 62 V N -2.048 117.875 119.914 0.014 0.000 4.178 62 V HA 0.174 4.294 4.120 0.000 0.000 0.173 62 V C -0.653 175.442 176.094 0.002 0.000 1.265 62 V CA 0.498 62.803 62.300 0.009 0.000 1.269 62 V CB -0.454 31.375 31.823 0.009 0.000 1.466 62 V HN 0.546 nan 8.190 nan 0.000 0.573 63 S N 1.571 117.271 115.700 0.000 0.000 3.442 63 S HA -0.125 4.345 4.470 0.000 0.000 0.444 63 S C -0.192 174.398 174.600 -0.017 0.000 0.738 63 S CA 0.521 58.717 58.200 -0.006 0.000 1.342 63 S CB -1.205 61.992 63.200 -0.005 0.000 1.270 63 S HN 1.869 nan 8.310 nan 0.000 0.695 64 V N 1.552 121.451 119.914 -0.025 0.000 2.356 64 V HA 0.544 4.664 4.120 0.000 0.000 0.244 64 V C 0.541 176.600 176.094 -0.058 0.000 1.120 64 V CA 0.447 62.719 62.300 -0.047 0.000 1.181 64 V CB -0.515 31.278 31.823 -0.050 0.000 1.244 64 V HN 1.277 nan 8.190 nan 0.000 0.487 65 S N 3.457 119.126 115.700 -0.053 0.000 2.586 65 S HA 0.606 5.076 4.470 0.000 0.000 0.296 65 S C 0.035 174.614 174.600 -0.035 0.000 1.120 65 S CA -0.270 57.901 58.200 -0.048 0.000 0.927 65 S CB 1.648 64.829 63.200 -0.031 0.000 1.114 65 S HN 1.328 nan 8.310 nan 0.000 0.453 66 R N 0.780 121.259 120.500 -0.034 0.000 3.749 66 R HA -0.150 4.190 4.340 0.000 0.000 0.476 66 R C -0.955 175.339 176.300 -0.009 0.000 0.814 66 R CA 1.588 57.678 56.100 -0.016 0.000 1.494 66 R CB -1.713 28.583 30.300 -0.006 0.000 2.164 66 R HN 0.772 nan 8.270 nan 0.000 0.473 67 I N 1.346 121.902 120.570 -0.023 0.000 2.318 67 I HA 0.456 4.626 4.170 0.000 0.000 0.285 67 I C 0.990 177.095 176.117 -0.020 0.000 1.127 67 I CA 0.665 61.976 61.300 0.019 0.000 1.243 67 I CB 0.092 38.105 38.000 0.021 0.000 1.498 67 I HN 0.453 nan 8.210 nan 0.000 0.535 68 A N 5.384 128.204 122.820 -0.000 0.000 3.456 68 A HA 0.345 4.665 4.320 0.000 0.000 0.078 68 A C -0.297 177.296 177.584 0.016 0.000 1.411 68 A CA -0.685 51.322 52.037 -0.051 0.000 2.172 68 A CB 0.383 19.303 19.000 -0.134 0.000 2.311 68 A HN 0.344 nan 8.150 nan 0.000 1.006 69 R N 0.412 120.909 120.500 -0.005 0.000 2.538 69 R HA 0.452 4.792 4.340 0.000 0.000 0.282 69 R C 0.077 176.382 176.300 0.008 0.000 1.009 69 R CA 0.826 56.931 56.100 0.007 0.000 1.063 69 R CB 0.240 30.541 30.300 0.001 0.000 0.945 69 R HN 0.973 nan 8.270 nan 0.000 0.414 70 A N 2.672 125.500 122.820 0.013 0.000 2.380 70 A HA 0.311 4.631 4.320 0.000 0.000 0.315 70 A C 0.447 178.038 177.584 0.011 0.000 1.101 70 A CA -0.807 51.237 52.037 0.013 0.000 0.771 70 A CB 1.152 20.161 19.000 0.015 0.000 1.287 70 A HN 0.720 nan 8.150 nan 0.000 0.436 71 L N 0.615 121.845 121.223 0.012 0.000 2.046 71 L HA -0.002 4.338 4.340 0.000 0.000 0.208 71 L C 1.113 177.991 176.870 0.013 0.000 1.077 71 L CA 1.838 56.685 54.840 0.012 0.000 0.747 71 L CB -0.414 41.653 42.059 0.012 0.000 0.896 71 L HN 0.573 nan 8.230 nan 0.000 0.432 72 K N 0.060 120.470 120.400 0.016 0.000 2.149 72 K HA -0.000 4.320 4.320 0.000 0.000 0.245 72 K C 1.307 177.916 176.600 0.014 0.000 1.024 72 K CA 0.433 56.730 56.287 0.017 0.000 0.899 72 K CB 0.482 32.996 32.500 0.023 0.000 1.038 72 K HN 0.315 nan 8.250 nan 0.000 0.496 73 Q N 0.350 120.158 119.800 0.014 0.000 2.124 73 Q HA -0.192 4.148 4.340 0.000 0.000 0.202 73 Q C -0.176 175.829 176.000 0.009 0.000 0.977 73 Q CA 1.421 57.231 55.803 0.011 0.000 0.850 73 Q CB -0.756 27.988 28.738 0.011 0.000 0.901 73 Q HN 0.587 nan 8.270 nan 0.000 0.429 74 E N 0.025 120.230 120.200 0.008 0.000 2.437 74 E HA 0.398 4.748 4.350 0.000 0.000 0.263 74 E C 0.603 177.205 176.600 0.003 0.000 1.030 74 E CA 0.552 56.952 56.400 0.000 0.000 0.934 74 E CB 0.432 30.128 29.700 -0.006 0.000 0.943 74 E HN 0.337 nan 8.360 nan 0.000 0.444 75 G N 0.525 109.325 108.800 0.001 0.000 3.019 75 G HA2 0.472 4.432 3.960 0.000 0.000 0.125 75 G HA3 0.472 4.432 3.960 0.000 0.000 0.125 75 G C -1.157 173.751 174.900 0.014 0.000 1.193 75 G CA -0.259 44.850 45.100 0.016 0.000 1.432 75 G HN 0.922 nan 8.290 nan 0.000 0.687 76 A N -0.253 122.583 122.820 0.027 0.000 2.312 76 A HA 1.059 5.379 4.320 0.000 0.000 0.326 76 A C 0.194 177.778 177.584 0.000 0.000 1.172 76 A CA 0.801 52.847 52.037 0.015 0.000 0.821 76 A CB 0.989 20.027 19.000 0.062 0.000 1.166 76 A HN 2.446 nan 8.150 nan 0.000 0.493 77 A N 1.674 124.481 122.820 -0.022 0.000 2.361 77 A HA 0.521 4.841 4.320 0.000 0.000 0.297 77 A C -1.202 176.363 177.584 -0.031 0.000 1.036 77 A CA -0.850 51.177 52.037 -0.017 0.000 0.589 77 A CB 0.186 19.175 19.000 -0.018 0.000 1.418 77 A HN 0.639 nan 8.150 nan 0.000 0.539 78 N N 2.023 120.708 118.700 -0.024 0.000 2.971 78 N HA 0.269 5.009 4.740 0.000 0.000 0.294 78 N C -0.605 174.880 175.510 -0.041 0.000 1.210 78 N CA 0.301 53.333 53.050 -0.030 0.000 1.157 78 N CB -0.154 38.322 38.487 -0.019 0.000 1.450 78 N HN 0.626 nan 8.380 nan 0.000 0.527 79 K N -1.355 119.010 120.400 -0.059 0.000 2.587 79 K HA 0.280 4.600 4.320 0.000 0.000 0.276 79 K C -0.429 176.115 176.600 -0.094 0.000 0.956 79 K CA -0.628 55.615 56.287 -0.073 0.000 0.857 79 K CB 0.247 32.701 32.500 -0.077 0.000 1.431 79 K HN 0.083 nan 8.250 nan 0.000 0.420 80 T N -1.998 112.492 114.554 -0.107 0.000 2.874 80 T HA 0.608 4.958 4.350 0.000 0.000 0.281 80 T C 0.359 174.977 174.700 -0.137 0.000 0.994 80 T CA -0.352 61.677 62.100 -0.117 0.000 1.015 80 T CB 0.975 69.778 68.868 -0.108 0.000 1.028 80 T HN 0.906 nan 8.240 nan 0.000 0.523 81 V N 0.006 119.844 119.914 -0.126 0.000 2.385 81 V HA 0.662 4.782 4.120 0.000 0.000 0.277 81 V C 0.035 176.067 176.094 -0.103 0.000 1.012 81 V CA -1.072 61.156 62.300 -0.119 0.000 0.832 81 V CB 0.424 32.201 31.823 -0.077 0.000 1.028 81 V HN 0.899 nan 8.190 nan 0.000 0.436 82 V N 6.144 125.983 119.914 -0.124 0.000 2.953 82 V HA 0.766 4.886 4.120 0.000 0.000 0.304 82 V C 0.239 176.297 176.094 -0.061 0.000 1.073 82 V CA 0.590 62.832 62.300 -0.097 0.000 1.064 82 V CB 1.973 33.727 31.823 -0.115 0.000 1.047 82 V HN 1.399 nan 8.190 nan 0.000 0.478 83 V N 3.716 123.606 119.914 -0.041 0.000 2.789 83 V HA 0.666 4.786 4.120 0.000 0.000 0.311 83 V C -0.415 175.677 176.094 -0.003 0.000 1.073 83 V CA -0.826 61.467 62.300 -0.011 0.000 0.921 83 V CB 1.478 33.299 31.823 -0.004 0.000 1.009 83 V HN 0.823 nan 8.190 nan 0.000 0.426 84 V N 5.531 125.457 119.914 0.021 0.000 2.368 84 V HA 0.866 4.986 4.120 0.000 0.000 0.266 84 V C 0.683 176.808 176.094 0.051 0.000 1.045 84 V CA 1.541 63.863 62.300 0.037 0.000 0.899 84 V CB 0.116 31.976 31.823 0.061 0.000 1.006 84 V HN 2.244 nan 8.190 nan 0.000 0.470 85 G N 4.225 113.062 108.800 0.061 0.000 2.343 85 G HA2 0.031 3.991 3.960 0.000 0.000 0.562 85 G HA3 0.031 3.991 3.960 0.000 0.000 0.562 85 G C -0.294 174.639 174.900 0.056 0.000 1.269 85 G CA -0.197 44.941 45.100 0.064 0.000 1.011 85 G HN 1.061 nan 8.290 nan 0.000 0.498 86 T N -1.604 112.981 114.554 0.052 0.000 2.874 86 T HA 0.644 4.994 4.350 0.000 0.000 0.281 86 T C 0.130 174.860 174.700 0.050 0.000 0.994 86 T CA 0.457 62.591 62.100 0.058 0.000 1.015 86 T CB 1.225 70.122 68.868 0.047 0.000 1.028 86 T HN 2.009 nan 8.240 nan 0.000 0.523 87 V N 2.289 122.246 119.914 0.071 0.000 2.715 87 V HA 0.827 4.947 4.120 0.000 0.000 0.310 87 V C -0.276 175.845 176.094 0.044 0.000 1.054 87 V CA -0.182 62.136 62.300 0.029 0.000 0.928 87 V CB 1.956 33.757 31.823 -0.037 0.000 1.007 87 V HN 1.059 nan 8.190 nan 0.000 0.437 88 T N 3.102 117.667 114.554 0.019 0.000 2.906 88 T HA 0.493 4.843 4.350 0.000 0.000 0.295 88 T C -1.628 173.076 174.700 0.007 0.000 1.075 88 T CA -0.489 61.623 62.100 0.019 0.000 1.005 88 T CB 1.532 70.408 68.868 0.013 0.000 1.136 88 T HN 1.008 nan 8.240 nan 0.000 0.498 89 D N 2.535 122.940 120.400 0.008 0.000 2.373 89 D HA 0.299 4.939 4.640 0.000 0.000 0.227 89 D C -0.449 175.848 176.300 -0.006 0.000 1.091 89 D CA -0.538 53.461 54.000 -0.001 0.000 0.840 89 D CB 1.122 41.924 40.800 0.002 0.000 1.060 89 D HN 0.654 nan 8.370 nan 0.000 0.502 90 D N 0.931 121.324 120.400 -0.012 0.000 2.785 90 D HA 0.427 5.067 4.640 0.000 0.000 0.324 90 D C -0.186 176.103 176.300 -0.018 0.000 1.523 90 D CA -0.538 53.455 54.000 -0.012 0.000 0.789 90 D CB 0.058 40.853 40.800 -0.008 0.000 1.171 90 D HN 0.509 nan 8.370 nan 0.000 0.447 91 A N 0.127 122.932 122.820 -0.025 0.000 2.462 91 A HA 0.608 4.928 4.320 0.000 0.000 0.299 91 A C -0.912 176.647 177.584 -0.042 0.000 1.047 91 A CA -0.846 51.172 52.037 -0.031 0.000 0.581 91 A CB 0.413 19.392 19.000 -0.035 0.000 1.466 91 A HN 0.198 nan 8.150 nan 0.000 0.616 92 R N 0.137 120.607 120.500 -0.050 0.000 2.919 92 R HA 0.617 4.957 4.340 0.000 0.000 0.284 92 R C 0.282 176.529 176.300 -0.089 0.000 1.104 92 R CA 0.728 56.791 56.100 -0.061 0.000 1.207 92 R CB -0.474 29.792 30.300 -0.057 0.000 1.162 92 R HN 1.420 nan 8.270 nan 0.000 0.561 93 I N -3.890 116.622 120.570 -0.096 0.000 3.067 93 I HA 0.534 4.704 4.170 0.000 0.000 0.312 93 I C -0.689 175.343 176.117 -0.142 0.000 1.073 93 I CA -1.617 59.611 61.300 -0.120 0.000 1.016 93 I CB 1.188 39.148 38.000 -0.067 0.000 1.227 93 I HN 0.363 nan 8.210 nan 0.000 0.456 94 F N 1.928 121.851 119.950 -0.046 0.000 2.586 94 F HA 0.112 4.639 4.527 0.000 0.000 0.344 94 F C 1.417 177.179 175.800 -0.062 0.000 1.188 94 F CA 0.133 58.109 58.000 -0.040 0.000 1.359 94 F CB 0.334 39.314 39.000 -0.034 0.000 1.129 94 F HN 0.668 nan 8.300 nan 0.000 0.609 95 E N 1.159 121.398 120.200 0.064 0.000 4.569 95 E HA 0.122 4.472 4.350 0.000 0.000 0.455 95 E C 0.989 177.558 176.600 -0.050 0.000 1.200 95 E CA -0.273 56.122 56.400 -0.009 0.000 2.838 95 E CB -0.171 29.614 29.700 0.141 0.000 1.844 95 E HN 0.418 nan 8.360 nan 0.000 0.714 96 F N 1.039 120.999 119.950 0.018 0.000 2.161 96 F HA -0.023 4.504 4.527 0.000 0.000 0.300 96 F C -1.026 174.777 175.800 0.006 0.000 1.089 96 F CA 0.569 58.574 58.000 0.009 0.000 1.282 96 F CB -1.589 37.413 39.000 0.004 0.000 1.010 96 F HN 0.167 nan 8.300 nan 0.000 0.485 97 P HA -0.042 nan 4.420 nan 0.000 0.267 97 P C 0.475 177.795 177.300 0.033 0.000 1.200 97 P CA 0.203 63.358 63.100 0.092 0.000 0.772 97 P CB 0.856 32.596 31.700 0.067 0.000 0.855 98 K N 1.297 121.700 120.400 0.006 0.000 2.362 98 K HA -0.031 4.289 4.320 0.000 0.000 0.200 98 K C 0.099 176.655 176.600 -0.072 0.000 1.046 98 K CA 0.710 56.983 56.287 -0.023 0.000 0.952 98 K CB -1.146 31.343 32.500 -0.017 0.000 0.753 98 K HN 0.383 nan 8.250 nan 0.000 0.466 99 T N 1.496 115.983 114.554 -0.111 0.000 2.393 99 T HA -0.111 4.239 4.350 0.000 0.000 0.225 99 T C -0.002 174.523 174.700 -0.292 0.000 1.123 99 T CA 0.862 62.836 62.100 -0.210 0.000 1.701 99 T CB -0.523 68.170 68.868 -0.292 0.000 1.100 99 T HN 0.239 nan 8.240 nan 0.000 0.472 100 T N 2.856 117.306 114.554 -0.173 0.000 2.909 100 T HA 0.668 5.018 4.350 0.000 0.000 0.299 100 T C -0.816 173.818 174.700 -0.110 0.000 1.073 100 T CA -0.609 61.412 62.100 -0.132 0.000 0.999 100 T CB 1.099 69.921 68.868 -0.076 0.000 1.098 100 T HN 0.314 nan 8.240 nan 0.000 0.477 101 V N 1.704 121.558 119.914 -0.100 0.000 3.181 101 V HA 0.911 5.031 4.120 0.000 0.000 0.308 101 V C 0.247 176.294 176.094 -0.078 0.000 1.214 101 V CA -1.370 60.876 62.300 -0.090 0.000 1.053 101 V CB 1.572 33.337 31.823 -0.097 0.000 1.069 101 V HN 1.146 nan 8.190 nan 0.000 0.441 102 A N 0.602 123.385 122.820 -0.062 0.000 2.304 102 A HA 0.985 5.305 4.320 0.000 0.000 0.271 102 A C 0.172 177.727 177.584 -0.048 0.000 1.091 102 A CA 0.424 52.438 52.037 -0.039 0.000 0.812 102 A CB 0.819 19.799 19.000 -0.033 0.000 1.056 102 A HN 2.286 nan 8.150 nan 0.000 0.489 103 A N 0.040 122.851 122.820 -0.015 0.000 2.511 103 A HA 0.579 4.899 4.320 0.000 0.000 0.293 103 A C -0.763 176.844 177.584 0.038 0.000 1.098 103 A CA -0.527 51.506 52.037 -0.007 0.000 0.643 103 A CB -0.069 18.930 19.000 -0.002 0.000 1.302 103 A HN 1.352 nan 8.150 nan 0.000 0.446 104 L N 0.478 121.735 121.223 0.057 0.000 2.472 104 L HA 0.484 4.824 4.340 0.000 0.000 0.260 104 L C 0.877 177.791 176.870 0.074 0.000 1.209 104 L CA -0.799 54.094 54.840 0.088 0.000 0.817 104 L CB 0.632 42.760 42.059 0.116 0.000 1.106 104 L HN 0.979 nan 8.230 nan 0.000 0.479 105 R N 2.132 122.652 120.500 0.033 0.000 2.619 105 R HA 0.110 4.450 4.340 0.000 0.000 0.268 105 R C -1.140 175.176 176.300 0.025 0.000 0.990 105 R CA 0.368 56.464 56.100 -0.007 0.000 1.092 105 R CB -0.544 29.696 30.300 -0.101 0.000 0.935 105 R HN 0.381 nan 8.270 nan 0.000 0.415 106 F N -1.888 118.048 119.950 -0.023 0.000 2.551 106 F HA 0.815 5.342 4.527 -0.000 0.000 0.316 106 F C -0.841 174.946 175.800 -0.021 0.000 1.089 106 F CA -1.058 56.931 58.000 -0.018 0.000 0.915 106 F CB 2.070 41.064 39.000 -0.010 0.000 1.186 106 F HN 0.532 nan 8.300 nan 0.000 0.456 107 T N 1.476 115.999 114.554 -0.051 0.000 2.883 107 T HA 0.859 5.209 4.350 0.000 0.000 0.296 107 T C -0.219 174.473 174.700 -0.014 0.000 1.117 107 T CA 0.248 62.303 62.100 -0.074 0.000 1.006 107 T CB 1.610 70.433 68.868 -0.074 0.000 1.191 107 T HN 1.857 nan 8.240 nan 0.000 0.508 108 A N 0.693 123.505 122.820 -0.013 0.000 5.678 108 A HA 0.143 4.463 4.320 0.000 0.000 0.225 108 A C 1.588 179.181 177.584 0.015 0.000 2.421 108 A CA 0.615 52.651 52.037 -0.001 0.000 0.702 108 A CB -1.744 17.256 19.000 0.000 0.000 0.849 108 A HN 1.650 nan 8.150 nan 0.000 0.324 109 G N -0.237 108.571 108.800 0.013 0.000 2.442 109 G HA2 0.368 4.328 3.960 0.000 0.000 0.219 109 G HA3 0.368 4.328 3.960 0.000 0.000 0.219 109 G C 1.110 176.031 174.900 0.035 0.000 1.141 109 G CA 1.871 46.980 45.100 0.015 0.000 0.763 109 G HN 2.411 nan 8.290 nan 0.000 0.554 110 A N 0.806 123.653 122.820 0.046 0.000 2.475 110 A HA 0.594 4.914 4.320 0.000 0.000 0.293 110 A C 0.532 178.251 177.584 0.225 0.000 1.252 110 A CA 0.442 52.526 52.037 0.079 0.000 0.920 110 A CB -0.605 18.429 19.000 0.056 0.000 1.125 110 A HN 1.424 nan 8.150 nan 0.000 0.528 111 R N 0.429 121.055 120.500 0.210 0.000 8.611 111 R HA 0.260 4.600 4.340 0.000 0.000 0.252 111 R C -0.019 176.327 176.300 0.077 0.000 0.821 111 R CA 0.730 56.962 56.100 0.219 0.000 2.087 111 R CB -1.862 28.550 30.300 0.186 0.000 1.210 111 R HN 2.348 nan 8.270 nan 0.000 1.024 112 A N 0.017 122.863 122.820 0.043 0.000 3.396 112 A HA -0.301 4.019 4.320 0.000 0.000 0.267 112 A C 1.182 178.772 177.584 0.011 0.000 1.139 112 A CA 1.800 53.848 52.037 0.018 0.000 1.115 112 A CB -1.314 17.692 19.000 0.011 0.000 1.133 112 A HN 0.779 nan 8.150 nan 0.000 0.920 113 K N -2.084 118.326 120.400 0.016 0.000 2.493 113 K HA 0.347 4.667 4.320 0.000 0.000 0.201 113 K C 0.433 177.033 176.600 -0.000 0.000 1.355 113 K CA 0.687 56.975 56.287 0.002 0.000 0.953 113 K CB -0.050 32.450 32.500 -0.000 0.000 1.316 113 K HN 0.798 nan 8.250 nan 0.000 0.522 114 I N 2.594 123.170 120.570 0.010 0.000 2.241 114 I HA 0.179 4.349 4.170 0.000 0.000 0.294 114 I C -0.882 175.236 176.117 0.003 0.000 1.145 114 I CA -0.262 61.044 61.300 0.010 0.000 1.261 114 I CB -0.279 37.721 38.000 -0.001 0.000 1.475 114 I HN -0.183 nan 8.210 nan 0.000 0.533 115 V N 6.880 126.792 119.914 -0.003 0.000 3.258 115 V HA 0.435 4.555 4.120 0.000 0.000 0.298 115 V C 0.297 176.380 176.094 -0.018 0.000 1.489 115 V CA -0.490 61.806 62.300 -0.007 0.000 1.062 115 V CB 1.688 33.510 31.823 -0.002 0.000 1.116 115 V HN 0.643 nan 8.190 nan 0.000 0.464 116 K N 1.043 121.431 120.400 -0.020 0.000 5.335 116 K HA -0.292 4.028 4.320 0.000 0.000 0.272 116 K C 0.655 177.230 176.600 -0.043 0.000 0.665 116 K CA 2.373 58.642 56.287 -0.030 0.000 0.885 116 K CB -2.396 30.083 32.500 -0.035 0.000 0.784 116 K HN 2.294 nan 8.250 nan 0.000 0.859 117 A N 2.724 125.505 122.820 -0.065 0.000 2.507 117 A HA 0.458 4.778 4.320 0.000 0.000 0.235 117 A C 1.658 179.216 177.584 -0.044 0.000 1.070 117 A CA 2.246 54.230 52.037 -0.089 0.000 0.768 117 A CB -0.670 18.254 19.000 -0.127 0.000 1.011 117 A HN 1.914 nan 8.150 nan 0.000 0.502 118 G N 0.658 109.439 108.800 -0.031 0.000 2.536 118 G HA2 0.262 4.222 3.960 0.000 0.000 0.280 118 G HA3 0.262 4.222 3.960 0.000 0.000 0.280 118 G C 0.786 175.664 174.900 -0.036 0.000 1.152 118 G CA 0.559 45.646 45.100 -0.022 0.000 0.970 118 G HN 2.458 nan 8.290 nan 0.000 0.549 119 G N -1.161 107.613 108.800 -0.043 0.000 2.911 119 G HA2 0.658 4.618 3.960 0.000 0.000 0.299 119 G HA3 0.658 4.618 3.960 0.000 0.000 0.299 119 G C -1.308 173.576 174.900 -0.027 0.000 1.283 119 G CA 0.783 45.861 45.100 -0.036 0.000 0.805 119 G HN 1.004 nan 8.290 nan 0.000 0.548 120 E N -0.808 119.379 120.200 -0.021 0.000 2.175 120 E HA 0.520 4.870 4.350 0.000 0.000 0.278 120 E C -0.225 176.369 176.600 -0.011 0.000 0.969 120 E CA -0.463 55.932 56.400 -0.009 0.000 0.796 120 E CB 0.974 30.674 29.700 0.000 0.000 1.104 120 E HN 0.506 nan 8.360 nan 0.000 0.395 121 C N 4.485 123.783 119.300 -0.003 0.000 2.657 121 C HA 0.507 4.967 4.460 0.000 0.000 0.404 121 C C 0.396 175.409 174.990 0.038 0.000 1.291 121 C CA -0.327 58.684 59.018 -0.012 0.000 2.218 121 C CB -1.114 26.577 27.740 -0.082 0.000 2.687 121 C HN 0.728 nan 8.230 nan 0.000 0.634 122 I N -0.393 120.192 120.570 0.026 0.000 3.239 122 I HA 0.488 4.658 4.170 0.000 0.000 0.314 122 I C 0.922 177.069 176.117 0.050 0.000 1.126 122 I CA -0.361 60.962 61.300 0.037 0.000 0.973 122 I CB 0.680 38.689 38.000 0.016 0.000 1.252 122 I HN 0.470 nan 8.210 nan 0.000 0.463 123 T N 0.714 115.297 114.554 0.049 0.000 2.881 123 T HA -0.037 4.313 4.350 0.000 0.000 0.270 123 T C 1.451 176.189 174.700 0.063 0.000 1.068 123 T CA 2.385 64.520 62.100 0.058 0.000 1.131 123 T CB -0.473 68.430 68.868 0.058 0.000 0.871 123 T HN 1.027 nan 8.240 nan 0.000 0.479 124 L N -0.398 120.850 121.223 0.041 0.000 3.495 124 L HA -0.214 4.126 4.340 0.000 0.000 0.412 124 L C 0.815 177.727 176.870 0.071 0.000 0.717 124 L CA 2.271 57.121 54.840 0.017 0.000 2.795 124 L CB -1.656 40.392 42.059 -0.019 0.000 0.936 124 L HN 0.186 nan 8.230 nan 0.000 0.674 125 D N -0.334 120.137 120.400 0.119 0.000 2.144 125 D HA -0.128 4.512 4.640 0.000 0.000 0.200 125 D C 1.803 178.163 176.300 0.101 0.000 0.978 125 D CA 1.415 55.505 54.000 0.151 0.000 0.833 125 D CB 0.052 40.928 40.800 0.127 0.000 0.961 125 D HN 0.626 nan 8.370 nan 0.000 0.470 126 Q N 0.502 120.342 119.800 0.067 0.000 2.084 126 Q HA -0.064 4.276 4.340 0.000 0.000 0.202 126 Q C 1.922 177.944 176.000 0.037 0.000 0.978 126 Q CA 0.653 56.483 55.803 0.044 0.000 0.844 126 Q CB -0.489 28.267 28.738 0.031 0.000 0.898 126 Q HN 0.219 nan 8.270 nan 0.000 0.426 127 L N -0.280 120.959 121.223 0.027 0.000 2.191 127 L HA -0.039 4.301 4.340 0.000 0.000 0.212 127 L C 1.732 178.622 176.870 0.033 0.000 1.103 127 L CA 1.976 56.820 54.840 0.006 0.000 0.769 127 L CB -1.188 40.851 42.059 -0.032 0.000 0.908 127 L HN 0.312 nan 8.230 nan 0.000 0.438 128 A N -0.707 122.159 122.820 0.076 0.000 1.970 128 A HA -0.032 4.288 4.320 0.000 0.000 0.216 128 A C 1.295 178.931 177.584 0.088 0.000 1.170 128 A CA 0.850 52.958 52.037 0.117 0.000 0.645 128 A CB -0.251 18.868 19.000 0.199 0.000 0.816 128 A HN 0.185 nan 8.150 nan 0.000 0.447 129 V N 2.265 122.218 119.914 0.065 0.000 2.313 129 V HA 0.691 4.811 4.120 0.000 0.000 0.278 129 V C -0.257 175.857 176.094 0.034 0.000 1.017 129 V CA -0.249 62.080 62.300 0.048 0.000 0.823 129 V CB 0.470 32.317 31.823 0.040 0.000 1.010 129 V HN 0.821 nan 8.190 nan 0.000 0.443 130 R N 5.429 125.947 120.500 0.030 0.000 4.260 130 R HA 0.397 4.737 4.340 0.000 0.000 0.253 130 R C -0.857 175.455 176.300 0.021 0.000 0.912 130 R CA 0.036 56.148 56.100 0.021 0.000 0.692 130 R CB 0.232 30.543 30.300 0.018 0.000 1.939 130 R HN 1.159 nan 8.270 nan 0.000 0.387 131 A N 3.004 125.833 122.820 0.016 0.000 2.347 131 A HA 0.583 4.903 4.320 0.000 0.000 0.287 131 A C -2.044 175.558 177.584 0.030 0.000 1.199 131 A CA -1.295 50.754 52.037 0.020 0.000 0.851 131 A CB -0.148 18.859 19.000 0.012 0.000 1.118 131 A HN 0.441 nan 8.150 nan 0.000 0.525 132 P HA 0.194 nan 4.420 nan 0.000 0.274 132 P C -0.551 176.781 177.300 0.053 0.000 1.256 132 P CA -0.252 62.882 63.100 0.056 0.000 0.795 132 P CB 0.512 32.248 31.700 0.059 0.000 1.038 133 K N -0.511 119.929 120.400 0.066 0.000 5.875 133 K HA -0.073 4.247 4.320 0.000 0.000 0.758 133 K C -0.273 176.371 176.600 0.073 0.000 2.396 133 K CA 0.874 57.200 56.287 0.066 0.000 1.789 133 K CB -1.404 31.126 32.500 0.049 0.000 2.723 133 K HN 0.883 nan 8.250 nan 0.000 0.169 134 G N 4.597 113.464 108.800 0.113 0.000 2.313 134 G HA2 0.160 4.120 3.960 0.000 0.000 0.250 134 G HA3 0.160 4.120 3.960 0.000 0.000 0.250 134 G C 0.232 175.171 174.900 0.065 0.000 1.281 134 G CA -0.194 44.989 45.100 0.139 0.000 0.917 134 G HN 0.489 nan 8.290 nan 0.000 0.501 135 Q N 0.982 120.784 119.800 0.003 0.000 2.633 135 Q HA 0.204 4.544 4.340 0.000 0.000 0.208 135 Q C 0.120 176.087 176.000 -0.055 0.000 1.010 135 Q CA -0.973 54.821 55.803 -0.015 0.000 0.982 135 Q CB 0.492 29.217 28.738 -0.023 0.000 1.334 135 Q HN 0.516 nan 8.270 nan 0.000 0.508 136 N N 1.517 120.184 118.700 -0.055 0.000 2.423 136 N HA 0.026 4.766 4.740 0.000 0.000 0.275 136 N C -0.472 174.956 175.510 -0.137 0.000 1.283 136 N CA 0.512 53.515 53.050 -0.077 0.000 0.932 136 N CB 0.282 38.736 38.487 -0.055 0.000 1.185 136 N HN 0.344 nan 8.380 nan 0.000 0.483 137 T N 1.746 116.159 114.554 -0.235 0.000 2.883 137 T HA 0.671 5.021 4.350 0.000 0.000 0.301 137 T C -1.425 173.025 174.700 -0.417 0.000 1.158 137 T CA -0.593 61.300 62.100 -0.346 0.000 1.007 137 T CB 0.875 69.441 68.868 -0.503 0.000 1.186 137 T HN 0.086 nan 8.240 nan 0.000 0.499 138 L N 3.645 124.664 121.223 -0.340 0.000 2.381 138 L HA 0.598 4.938 4.340 0.000 0.000 0.268 138 L C 1.272 178.022 176.870 -0.200 0.000 0.997 138 L CA -0.427 54.272 54.840 -0.235 0.000 0.818 138 L CB 1.500 43.494 42.059 -0.109 0.000 1.310 138 L HN 0.706 nan 8.230 nan 0.000 0.416 139 I N 1.426 121.959 120.570 -0.062 0.000 2.202 139 I HA -0.146 4.024 4.170 0.000 0.000 0.242 139 I C 0.640 176.771 176.117 0.022 0.000 1.091 139 I CA 0.418 61.752 61.300 0.058 0.000 1.368 139 I CB -0.047 38.060 38.000 0.178 0.000 1.058 139 I HN 0.442 nan 8.210 nan 0.000 0.410 140 L N 1.986 123.219 121.223 0.016 0.000 3.887 140 L HA -0.257 4.083 4.340 0.000 0.000 0.546 140 L C 0.542 177.423 176.870 0.018 0.000 1.196 140 L CA 0.103 54.950 54.840 0.012 0.000 0.777 140 L CB -1.509 40.549 42.059 -0.001 0.000 1.346 140 L HN 0.375 nan 8.230 nan 0.000 0.810 141 R N 0.000 120.518 120.500 0.030 0.000 2.786 141 R HA 0.000 4.340 4.340 0.000 0.000 0.208 141 R CA 0.000 56.118 56.100 0.030 0.000 0.921 141 R CB 0.000 30.321 30.300 0.036 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535