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 1l51_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRCVLI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRII DATA SEQUENCE TSFRTGTWDA YKNL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.759 176.300 -0.902 0.000 1.140 1 M CA 0.000 54.764 55.300 -0.893 0.000 0.988 1 M CB 0.000 31.667 32.600 -1.555 0.000 1.302 2 N N 2.623 120.949 118.700 -0.624 0.000 2.697 2 N HA 0.523 5.261 4.740 -0.002 0.000 0.272 2 N C 0.016 175.369 175.510 -0.262 0.000 1.381 2 N CA -0.856 52.006 53.050 -0.314 0.000 0.797 2 N CB 0.511 38.949 38.487 -0.083 0.000 1.523 2 N HN 0.630 nan 8.380 nan 0.000 0.518 3 I N -0.204 120.299 120.570 -0.112 0.000 2.194 3 I HA -0.076 4.092 4.170 -0.002 0.000 0.246 3 I C 1.174 177.103 176.117 -0.314 0.000 1.093 3 I CA 1.415 62.590 61.300 -0.207 0.000 1.355 3 I CB -0.608 37.234 38.000 -0.264 0.000 1.046 3 I HN 0.616 nan 8.210 nan 0.000 0.413 4 F N 0.839 120.690 119.950 -0.165 0.000 2.134 4 F HA -0.167 4.359 4.527 -0.002 0.000 0.299 4 F C 2.487 178.317 175.800 0.051 0.000 1.097 4 F CA 1.744 59.666 58.000 -0.130 0.000 1.264 4 F CB -0.662 38.217 39.000 -0.203 0.000 1.001 4 F HN 0.140 nan 8.300 nan 0.000 0.479 5 E N -0.258 119.999 120.200 0.094 0.000 2.107 5 E HA -0.204 4.145 4.350 -0.002 0.000 0.191 5 E C 2.207 178.772 176.600 -0.057 0.000 0.982 5 E CA 0.949 57.357 56.400 0.014 0.000 0.809 5 E CB -0.238 29.398 29.700 -0.106 0.000 0.756 5 E HN 0.406 nan 8.360 nan 0.000 0.459 6 M N 0.713 120.198 119.600 -0.192 0.000 2.086 6 M HA -0.176 4.303 4.480 -0.002 0.000 0.261 6 M C 1.994 178.229 176.300 -0.108 0.000 1.067 6 M CA 1.537 56.653 55.300 -0.307 0.000 1.116 6 M CB 0.034 32.374 32.600 -0.432 0.000 1.348 6 M HN 0.137 nan 8.290 nan 0.000 0.407 7 L N -0.279 120.906 121.223 -0.065 0.000 2.217 7 L HA -0.152 4.187 4.340 -0.002 0.000 0.211 7 L C 2.579 179.425 176.870 -0.040 0.000 1.107 7 L CA 0.805 55.605 54.840 -0.067 0.000 0.783 7 L CB -0.528 41.429 42.059 -0.170 0.000 0.919 7 L HN 0.330 nan 8.230 nan 0.000 0.442 8 R N 0.891 121.416 120.500 0.041 0.000 2.115 8 R HA -0.115 4.224 4.340 -0.002 0.000 0.230 8 R C 1.987 178.284 176.300 -0.005 0.000 1.111 8 R CA 1.498 57.576 56.100 -0.036 0.000 0.976 8 R CB -0.456 29.882 30.300 0.063 0.000 0.870 8 R HN 0.264 nan 8.270 nan 0.000 0.445 9 I N 0.475 121.076 120.570 0.051 0.000 2.252 9 I HA -0.233 3.936 4.170 -0.002 0.000 0.245 9 I C 1.360 177.533 176.117 0.092 0.000 1.102 9 I CA 1.513 62.867 61.300 0.091 0.000 1.385 9 I CB -0.273 37.845 38.000 0.196 0.000 1.064 9 I HN 0.206 nan 8.210 nan 0.000 0.414 10 D N 0.283 120.758 120.400 0.125 0.000 2.183 10 D HA -0.122 4.516 4.640 -0.002 0.000 0.203 10 D C 2.092 178.439 176.300 0.078 0.000 0.969 10 D CA 1.066 55.138 54.000 0.119 0.000 0.842 10 D CB 0.017 40.917 40.800 0.167 0.000 0.957 10 D HN 0.323 nan 8.370 nan 0.000 0.484 11 E N -0.224 120.002 120.200 0.043 0.000 2.290 11 E HA 0.240 4.589 4.350 -0.002 0.000 0.197 11 E C 1.307 177.919 176.600 0.020 0.000 0.948 11 E CA 0.530 56.969 56.400 0.066 0.000 0.895 11 E CB 0.858 30.593 29.700 0.057 0.000 0.865 11 E HN 0.181 nan 8.360 nan 0.000 0.486 12 G N 1.504 110.285 108.800 -0.032 0.000 2.760 12 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.246 12 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.246 12 G C -1.063 173.789 174.900 -0.080 0.000 1.359 12 G CA -0.173 44.891 45.100 -0.060 0.000 0.861 12 G HN 0.159 nan 8.290 nan 0.000 0.541 13 L N -0.009 121.165 121.223 -0.082 0.000 2.409 13 L HA 0.911 5.250 4.340 -0.002 0.000 0.272 13 L C -0.078 176.750 176.870 -0.070 0.000 0.980 13 L CA -0.751 54.051 54.840 -0.062 0.000 0.826 13 L CB 1.735 43.764 42.059 -0.050 0.000 1.268 13 L HN 0.804 nan 8.230 nan 0.000 0.407 14 R N 5.806 126.289 120.500 -0.027 0.000 2.538 14 R HA 0.455 4.793 4.340 -0.002 0.000 0.292 14 R C -0.301 176.049 176.300 0.084 0.000 1.008 14 R CA -0.657 55.428 56.100 -0.025 0.000 0.896 14 R CB 1.746 31.916 30.300 -0.216 0.000 1.187 14 R HN 0.722 nan 8.270 nan 0.000 0.440 15 L N 1.294 122.551 121.223 0.057 0.000 2.607 15 L HA 0.227 4.566 4.340 -0.002 0.000 0.228 15 L C 0.387 177.303 176.870 0.075 0.000 1.123 15 L CA 0.268 55.146 54.840 0.063 0.000 0.890 15 L CB -0.074 42.005 42.059 0.034 0.000 1.103 15 L HN 0.352 nan 8.230 nan 0.000 0.468 16 K N 0.609 121.072 120.400 0.106 0.000 2.318 16 K HA 0.480 4.799 4.320 -0.002 0.000 0.249 16 K C -0.345 176.370 176.600 0.192 0.000 0.942 16 K CA -0.597 55.756 56.287 0.110 0.000 0.808 16 K CB 1.623 34.171 32.500 0.080 0.000 1.189 16 K HN -0.133 nan 8.250 nan 0.000 0.428 17 I N 4.659 125.310 120.570 0.135 0.000 2.880 17 I HA 0.005 4.174 4.170 -0.002 0.000 0.296 17 I C -0.235 176.042 176.117 0.267 0.000 1.220 17 I CA 0.563 61.945 61.300 0.136 0.000 1.435 17 I CB -0.060 37.943 38.000 0.006 0.000 1.339 17 I HN 0.657 nan 8.210 nan 0.000 0.583 18 Y N 3.678 124.079 120.300 0.168 0.000 2.655 18 Y HA 0.615 5.164 4.550 -0.002 0.000 0.336 18 Y C -1.287 174.726 175.900 0.189 0.000 1.154 18 Y CA -1.586 56.610 58.100 0.160 0.000 1.055 18 Y CB 0.899 39.415 38.460 0.094 0.000 1.295 18 Y HN 0.273 nan 8.280 nan 0.000 0.465 19 K N 2.283 122.825 120.400 0.237 0.000 2.143 19 K HA 0.214 4.533 4.320 -0.002 0.000 0.272 19 K C -0.675 175.997 176.600 0.120 0.000 1.001 19 K CA -0.776 55.522 56.287 0.018 0.000 0.915 19 K CB 0.910 33.369 32.500 -0.069 0.000 1.047 19 K HN 0.821 nan 8.250 nan 0.000 0.458 20 D N 0.489 120.872 120.400 -0.029 0.000 2.425 20 D HA -0.062 4.577 4.640 -0.002 0.000 0.274 20 D C 1.117 177.438 176.300 0.034 0.000 1.242 20 D CA -0.124 53.930 54.000 0.090 0.000 1.060 20 D CB -0.039 40.787 40.800 0.043 0.000 1.112 20 D HN 0.575 nan 8.370 nan 0.000 0.561 21 T N -2.690 111.889 114.554 0.042 0.000 2.833 21 T HA -0.146 4.203 4.350 -0.002 0.000 0.269 21 T C 1.165 175.808 174.700 -0.096 0.000 1.054 21 T CA 1.001 63.096 62.100 -0.008 0.000 1.135 21 T CB -0.272 68.605 68.868 0.015 0.000 0.869 21 T HN 0.402 nan 8.240 nan 0.000 0.466 22 E N 1.006 121.093 120.200 -0.188 0.000 2.489 22 E HA 0.231 4.580 4.350 -0.002 0.000 0.193 22 E C 1.638 177.861 176.600 -0.628 0.000 1.057 22 E CA 0.578 56.742 56.400 -0.394 0.000 0.866 22 E CB 0.037 29.415 29.700 -0.537 0.000 0.916 22 E HN 0.779 nan 8.360 nan 0.000 0.500 23 G N 1.009 109.536 108.800 -0.454 0.000 2.157 23 G HA2 -0.277 3.681 3.960 -0.002 0.000 0.239 23 G HA3 -0.277 3.681 3.960 -0.002 0.000 0.239 23 G C -0.038 174.592 174.900 -0.449 0.000 0.982 23 G CA 0.031 44.886 45.100 -0.409 0.000 0.650 23 G HN 0.288 nan 8.290 nan 0.000 0.527 24 Y N -0.659 119.533 120.300 -0.181 0.000 2.335 24 Y HA 0.563 5.111 4.550 -0.002 0.000 0.323 24 Y C 0.992 176.747 175.900 -0.241 0.000 1.224 24 Y CA -1.289 56.673 58.100 -0.229 0.000 1.241 24 Y CB 0.769 39.153 38.460 -0.126 0.000 1.235 24 Y HN 0.146 nan 8.280 nan 0.000 0.492 25 Y N 1.762 122.104 120.300 0.070 0.000 2.605 25 Y HA 0.130 4.679 4.550 -0.002 0.000 0.336 25 Y C 0.383 176.193 175.900 -0.149 0.000 1.111 25 Y CA 0.094 58.157 58.100 -0.062 0.000 1.422 25 Y CB 0.390 38.840 38.460 -0.016 0.000 1.193 25 Y HN 0.563 nan 8.280 nan 0.000 0.526 26 T N 4.800 119.241 114.554 -0.189 0.000 2.887 26 T HA 0.693 5.042 4.350 -0.002 0.000 0.292 26 T C -1.185 173.320 174.700 -0.325 0.000 1.087 26 T CA -0.756 61.136 62.100 -0.348 0.000 1.009 26 T CB 2.209 70.677 68.868 -0.666 0.000 1.203 26 T HN 0.517 nan 8.240 nan 0.000 0.518 27 I N -0.699 119.847 120.570 -0.040 0.000 3.066 27 I HA 0.528 4.697 4.170 -0.002 0.000 0.307 27 I C 0.618 176.896 176.117 0.268 0.000 1.366 27 I CA 0.214 61.623 61.300 0.182 0.000 0.972 27 I CB 1.596 39.679 38.000 0.137 0.000 1.307 27 I HN 0.896 nan 8.210 nan 0.000 0.470 28 G N 4.670 113.619 108.800 0.248 0.000 2.591 28 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.298 28 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.298 28 G C -0.079 174.906 174.900 0.143 0.000 1.195 28 G CA 0.485 45.679 45.100 0.157 0.000 0.989 28 G HN 0.701 nan 8.290 nan 0.000 0.551 29 I N 2.744 123.346 120.570 0.054 0.000 2.243 29 I HA 0.477 4.646 4.170 -0.002 0.000 0.289 29 I C 1.398 177.603 176.117 0.148 0.000 1.140 29 I CA 0.948 62.195 61.300 -0.089 0.000 1.289 29 I CB 0.344 37.938 38.000 -0.677 0.000 1.498 29 I HN 1.699 nan 8.210 nan 0.000 0.561 30 G N 3.156 112.118 108.800 0.270 0.000 2.249 30 G HA2 -0.353 3.606 3.960 -0.002 0.000 0.273 30 G HA3 -0.353 3.606 3.960 -0.002 0.000 0.273 30 G C 0.177 175.209 174.900 0.219 0.000 1.036 30 G CA 0.078 45.378 45.100 0.332 0.000 0.824 30 G HN 0.751 nan 8.290 nan 0.000 0.504 31 H N -0.418 118.717 119.070 0.108 0.000 2.911 31 H HA 0.529 5.084 4.556 -0.002 0.000 0.273 31 H C 0.705 176.018 175.328 -0.026 0.000 1.157 31 H CA -0.831 55.233 56.048 0.026 0.000 1.402 31 H CB 0.375 30.176 29.762 0.066 0.000 1.463 31 H HN 0.375 nan 8.280 nan 0.000 0.475 32 L N 5.293 126.280 121.223 -0.393 0.000 2.490 32 L HA 0.055 4.394 4.340 -0.002 0.000 0.274 32 L C -0.181 176.503 176.870 -0.309 0.000 1.201 32 L CA 0.503 55.174 54.840 -0.281 0.000 0.869 32 L CB 0.361 42.275 42.059 -0.241 0.000 1.123 32 L HN 0.854 nan 8.230 nan 0.000 0.484 33 L N 2.753 123.911 121.223 -0.108 0.000 2.262 33 L HA 0.298 4.637 4.340 -0.002 0.000 0.197 33 L C 0.810 177.654 176.870 -0.043 0.000 1.073 33 L CA 0.629 55.449 54.840 -0.033 0.000 0.800 33 L CB -0.027 42.062 42.059 0.050 0.000 0.987 33 L HN 0.774 nan 8.230 nan 0.000 0.470 34 T N -1.883 112.658 114.554 -0.021 0.000 2.840 34 T HA 0.244 4.592 4.350 -0.002 0.000 0.317 34 T C -0.288 174.338 174.700 -0.123 0.000 1.401 34 T CA -0.621 61.448 62.100 -0.051 0.000 1.028 34 T CB 1.719 70.603 68.868 0.025 0.000 1.317 34 T HN -0.022 nan 8.240 nan 0.000 0.495 35 K N 0.958 121.203 120.400 -0.258 0.000 2.379 35 K HA 0.168 4.487 4.320 -0.002 0.000 0.194 35 K C 0.988 177.529 176.600 -0.097 0.000 1.031 35 K CA 0.002 55.994 56.287 -0.492 0.000 1.037 35 K CB 0.262 32.335 32.500 -0.711 0.000 0.824 35 K HN 0.546 nan 8.250 nan 0.000 0.516 36 S N 2.118 117.813 115.700 -0.008 0.000 2.558 36 S HA 0.039 4.507 4.470 -0.002 0.000 0.288 36 S C -1.782 172.912 174.600 0.157 0.000 1.318 36 S CA -1.113 57.130 58.200 0.072 0.000 1.056 36 S CB 0.640 63.879 63.200 0.065 0.000 0.853 36 S HN -0.060 nan 8.310 nan 0.000 0.505 37 P HA 0.083 nan 4.420 nan 0.000 0.242 37 P C 0.065 177.528 177.300 0.273 0.000 1.197 37 P CA 0.343 63.524 63.100 0.136 0.000 0.765 37 P CB -0.027 31.721 31.700 0.081 0.000 0.936 38 S N 0.413 116.261 115.700 0.246 0.000 2.430 38 S HA 0.174 4.643 4.470 -0.002 0.000 0.289 38 S C 1.091 175.759 174.600 0.113 0.000 1.143 38 S CA -0.696 57.618 58.200 0.189 0.000 1.067 38 S CB 0.059 63.309 63.200 0.084 0.000 0.964 38 S HN -0.143 nan 8.310 nan 0.000 0.485 39 L N 5.997 127.224 121.223 0.007 0.000 2.129 39 L HA -0.092 4.246 4.340 -0.002 0.000 0.212 39 L C 1.903 178.609 176.870 -0.273 0.000 1.087 39 L CA 1.910 56.488 54.840 -0.437 0.000 0.757 39 L CB -0.746 41.166 42.059 -0.245 0.000 0.896 39 L HN 0.706 nan 8.230 nan 0.000 0.434 40 N N -0.258 118.377 118.700 -0.108 0.000 2.171 40 N HA -0.071 4.668 4.740 -0.002 0.000 0.184 40 N C 1.835 177.305 175.510 -0.066 0.000 1.021 40 N CA 1.327 54.331 53.050 -0.077 0.000 0.854 40 N CB -0.211 38.256 38.487 -0.034 0.000 0.994 40 N HN 0.510 nan 8.380 nan 0.000 0.426 41 A N 1.416 124.213 122.820 -0.038 0.000 1.917 41 A HA -0.099 4.219 4.320 -0.002 0.000 0.219 41 A C 2.399 179.958 177.584 -0.040 0.000 1.182 41 A CA 2.064 54.091 52.037 -0.017 0.000 0.633 41 A CB -0.816 18.197 19.000 0.021 0.000 0.819 41 A HN 0.329 nan 8.150 nan 0.000 0.448 42 A N -0.473 122.287 122.820 -0.099 0.000 1.908 42 A HA -0.192 4.127 4.320 -0.002 0.000 0.218 42 A C 2.118 179.633 177.584 -0.115 0.000 1.181 42 A CA 2.007 53.959 52.037 -0.141 0.000 0.627 42 A CB -0.414 18.318 19.000 -0.446 0.000 0.818 42 A HN 0.548 nan 8.150 nan 0.000 0.445 43 K N -0.562 119.760 120.400 -0.131 0.000 2.217 43 K HA -0.044 4.275 4.320 -0.002 0.000 0.202 43 K C 2.395 178.968 176.600 -0.044 0.000 1.051 43 K CA 1.051 57.288 56.287 -0.084 0.000 0.952 43 K CB -0.096 32.353 32.500 -0.085 0.000 0.736 43 K HN 0.475 nan 8.250 nan 0.000 0.453 44 S N 0.891 116.567 115.700 -0.039 0.000 2.355 44 S HA -0.138 4.331 4.470 -0.002 0.000 0.222 44 S C 1.801 176.396 174.600 -0.009 0.000 1.031 44 S CA 1.101 59.289 58.200 -0.021 0.000 0.993 44 S CB -0.067 63.122 63.200 -0.017 0.000 0.859 44 S HN 0.167 nan 8.310 nan 0.000 0.453 45 E N 1.049 121.246 120.200 -0.006 0.000 2.058 45 E HA -0.120 4.229 4.350 -0.002 0.000 0.194 45 E C 2.108 178.722 176.600 0.024 0.000 0.997 45 E CA 1.068 57.475 56.400 0.012 0.000 0.801 45 E CB -0.784 28.925 29.700 0.015 0.000 0.746 45 E HN 0.512 nan 8.360 nan 0.000 0.450 46 L N 1.764 122.995 121.223 0.014 0.000 2.042 46 L HA -0.194 4.145 4.340 -0.002 0.000 0.210 46 L C 1.529 178.403 176.870 0.006 0.000 1.076 46 L CA 1.975 56.826 54.840 0.019 0.000 0.749 46 L CB -0.432 41.630 42.059 0.005 0.000 0.893 46 L HN -0.066 nan 8.230 nan 0.000 0.432 47 D N -0.490 119.909 120.400 -0.001 0.000 2.178 47 D HA -0.200 4.439 4.640 -0.002 0.000 0.202 47 D C 2.105 178.405 176.300 0.000 0.000 0.974 47 D CA 1.366 55.364 54.000 -0.003 0.000 0.841 47 D CB -0.074 40.722 40.800 -0.006 0.000 0.953 47 D HN 0.496 nan 8.370 nan 0.000 0.478 48 K N 0.857 121.259 120.400 0.004 0.000 2.097 48 K HA -0.022 4.296 4.320 -0.002 0.000 0.205 48 K C 1.945 178.551 176.600 0.010 0.000 1.050 48 K CA 1.215 57.507 56.287 0.007 0.000 0.938 48 K CB 0.004 32.510 32.500 0.009 0.000 0.718 48 K HN -0.008 nan 8.250 nan 0.000 0.442 49 A N 1.055 123.884 122.820 0.015 0.000 1.969 49 A HA -0.045 4.274 4.320 -0.002 0.000 0.218 49 A C 1.947 179.521 177.584 -0.017 0.000 1.169 49 A CA 1.063 53.105 52.037 0.009 0.000 0.635 49 A CB -0.235 18.781 19.000 0.026 0.000 0.810 49 A HN 0.332 nan 8.150 nan 0.000 0.445 50 I N -1.942 118.619 120.570 -0.015 0.000 3.265 50 I HA 0.152 4.320 4.170 -0.002 0.000 0.282 50 I C 1.835 177.947 176.117 -0.008 0.000 1.207 50 I CA 1.351 62.641 61.300 -0.016 0.000 1.449 50 I CB -1.153 36.839 38.000 -0.014 0.000 1.121 50 I HN 0.511 nan 8.210 nan 0.000 0.442 51 G N 2.485 111.282 108.800 -0.004 0.000 2.141 51 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.231 51 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.231 51 G C 0.435 175.334 174.900 -0.002 0.000 0.984 51 G CA 0.399 45.498 45.100 -0.002 0.000 0.660 51 G HN 0.569 nan 8.290 nan 0.000 0.525 52 R N -1.453 119.046 120.500 -0.003 0.000 2.781 52 R HA 0.603 4.942 4.340 -0.002 0.000 0.269 52 R C -1.101 175.197 176.300 -0.003 0.000 1.025 52 R CA -0.917 55.181 56.100 -0.003 0.000 0.914 52 R CB 0.367 30.665 30.300 -0.002 0.000 1.236 52 R HN -0.003 nan 8.270 nan 0.000 0.465 53 N N 0.064 118.762 118.700 -0.003 0.000 2.401 53 N HA 0.194 4.932 4.740 -0.002 0.000 0.255 53 N C -0.412 175.095 175.510 -0.004 0.000 1.110 53 N CA -0.248 52.799 53.050 -0.005 0.000 0.949 53 N CB 0.788 39.273 38.487 -0.004 0.000 1.110 53 N HN 0.530 nan 8.380 nan 0.000 0.490 54 C N 1.455 120.751 119.300 -0.006 0.000 3.019 54 C HA 0.298 4.757 4.460 -0.002 0.000 0.295 54 C C 0.873 175.860 174.990 -0.004 0.000 1.256 54 C CA -0.473 58.543 59.018 -0.003 0.000 1.706 54 C CB -1.492 26.247 27.740 -0.002 0.000 2.153 54 C HN 0.940 nan 8.230 nan 0.000 0.618 55 N N 0.675 119.369 118.700 -0.010 0.000 2.714 55 N HA -0.130 4.609 4.740 -0.002 0.000 0.253 55 N C 0.797 176.300 175.510 -0.012 0.000 1.024 55 N CA 1.316 54.359 53.050 -0.012 0.000 0.726 55 N CB -1.290 37.193 38.487 -0.007 0.000 0.908 55 N HN 0.935 nan 8.380 nan 0.000 0.542 56 G N -2.256 106.533 108.800 -0.017 0.000 2.175 56 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.265 56 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.265 56 G C -0.001 174.906 174.900 0.011 0.000 0.979 56 G CA 0.626 45.717 45.100 -0.015 0.000 0.663 56 G HN 0.981 nan 8.290 nan 0.000 0.533 57 V N 1.275 121.196 119.914 0.012 0.000 2.760 57 V HA 0.780 4.899 4.120 -0.002 0.000 0.309 57 V C 0.321 176.427 176.094 0.019 0.000 1.077 57 V CA -0.391 61.922 62.300 0.022 0.000 0.910 57 V CB 2.050 33.883 31.823 0.017 0.000 1.008 57 V HN 0.754 nan 8.190 nan 0.000 0.424 58 I N 0.797 121.383 120.570 0.026 0.000 3.145 58 I HA 0.893 5.062 4.170 -0.002 0.000 0.313 58 I C 0.171 176.301 176.117 0.021 0.000 1.122 58 I CA -0.608 60.704 61.300 0.021 0.000 0.987 58 I CB 2.562 40.575 38.000 0.022 0.000 1.236 58 I HN 0.668 nan 8.210 nan 0.000 0.453 59 T N -0.794 113.770 114.554 0.017 0.000 2.881 59 T HA 0.321 4.670 4.350 -0.002 0.000 0.278 59 T C 0.766 175.478 174.700 0.020 0.000 0.982 59 T CA -0.451 61.658 62.100 0.015 0.000 0.989 59 T CB 1.740 70.614 68.868 0.010 0.000 1.058 59 T HN 0.891 nan 8.240 nan 0.000 0.529 60 K N 0.328 120.739 120.400 0.018 0.000 2.063 60 K HA -0.184 4.135 4.320 -0.002 0.000 0.208 60 K C 1.645 178.263 176.600 0.029 0.000 1.048 60 K CA 2.093 58.394 56.287 0.022 0.000 0.928 60 K CB -0.435 32.075 32.500 0.016 0.000 0.713 60 K HN 0.712 nan 8.250 nan 0.000 0.442 61 D N 0.136 120.548 120.400 0.021 0.000 2.104 61 D HA -0.148 4.491 4.640 -0.002 0.000 0.194 61 D C 1.671 177.986 176.300 0.026 0.000 0.994 61 D CA 1.439 55.451 54.000 0.020 0.000 0.830 61 D CB 0.133 40.938 40.800 0.010 0.000 0.959 61 D HN 0.314 nan 8.370 nan 0.000 0.452 62 E N 0.008 120.220 120.200 0.021 0.000 2.072 62 E HA -0.127 4.222 4.350 -0.002 0.000 0.191 62 E C 2.130 178.747 176.600 0.027 0.000 0.985 62 E CA 0.859 57.269 56.400 0.016 0.000 0.801 62 E CB -0.088 29.616 29.700 0.007 0.000 0.750 62 E HN 0.240 nan 8.360 nan 0.000 0.452 63 A N 1.295 124.140 122.820 0.041 0.000 1.908 63 A HA -0.266 4.053 4.320 -0.002 0.000 0.218 63 A C 1.927 179.584 177.584 0.122 0.000 1.181 63 A CA 1.685 53.760 52.037 0.062 0.000 0.627 63 A CB -0.434 18.599 19.000 0.054 0.000 0.818 63 A HN 0.161 nan 8.150 nan 0.000 0.445 64 E N -0.779 119.498 120.200 0.127 0.000 2.150 64 E HA -0.158 4.191 4.350 -0.002 0.000 0.193 64 E C 2.051 178.762 176.600 0.185 0.000 0.985 64 E CA 1.243 57.764 56.400 0.203 0.000 0.814 64 E CB -0.054 29.723 29.700 0.129 0.000 0.752 64 E HN 0.676 nan 8.360 nan 0.000 0.466 65 K N 0.846 121.307 120.400 0.102 0.000 2.026 65 K HA -0.131 4.188 4.320 -0.002 0.000 0.208 65 K C 1.969 178.627 176.600 0.097 0.000 1.048 65 K CA 0.985 57.316 56.287 0.073 0.000 0.929 65 K CB -0.028 32.492 32.500 0.032 0.000 0.713 65 K HN 0.072 nan 8.250 nan 0.000 0.439 66 L N 0.176 121.445 121.223 0.076 0.000 2.083 66 L HA -0.148 4.191 4.340 -0.002 0.000 0.209 66 L C 2.384 179.404 176.870 0.250 0.000 1.083 66 L CA 1.276 56.134 54.840 0.030 0.000 0.752 66 L CB -0.445 41.511 42.059 -0.171 0.000 0.899 66 L HN 0.285 nan 8.230 nan 0.000 0.433 67 F N 1.154 121.193 119.950 0.147 0.000 2.102 67 F HA -0.274 4.252 4.527 -0.002 0.000 0.298 67 F C 2.243 178.232 175.800 0.315 0.000 1.105 67 F CA 1.647 59.809 58.000 0.270 0.000 1.239 67 F CB -0.054 39.097 39.000 0.251 0.000 0.991 67 F HN 0.165 nan 8.300 nan 0.000 0.474 68 N N -0.032 118.831 118.700 0.271 0.000 2.061 68 N HA -0.273 4.466 4.740 -0.002 0.000 0.193 68 N C 1.656 177.266 175.510 0.166 0.000 1.030 68 N CA 1.739 54.892 53.050 0.172 0.000 0.856 68 N CB -0.234 38.288 38.487 0.057 0.000 1.023 68 N HN 0.471 nan 8.380 nan 0.000 0.424 69 Q N 0.408 120.302 119.800 0.156 0.000 2.084 69 Q HA -0.155 4.184 4.340 -0.002 0.000 0.202 69 Q C 1.150 177.245 176.000 0.157 0.000 0.978 69 Q CA 1.206 57.087 55.803 0.130 0.000 0.844 69 Q CB 0.028 28.827 28.738 0.102 0.000 0.898 69 Q HN 0.396 nan 8.270 nan 0.000 0.426 70 D N -0.136 120.413 120.400 0.248 0.000 2.144 70 D HA -0.109 4.530 4.640 -0.002 0.000 0.200 70 D C 1.962 178.422 176.300 0.267 0.000 0.978 70 D CA 0.819 54.976 54.000 0.261 0.000 0.833 70 D CB -0.098 40.919 40.800 0.361 0.000 0.961 70 D HN 0.049 nan 8.370 nan 0.000 0.470 71 V N 0.992 121.052 119.914 0.243 0.000 2.307 71 V HA -0.222 3.897 4.120 -0.002 0.000 0.245 71 V C 2.145 178.256 176.094 0.029 0.000 1.045 71 V CA 1.816 64.144 62.300 0.047 0.000 1.024 71 V CB -0.450 31.131 31.823 -0.403 0.000 0.651 71 V HN 0.090 nan 8.190 nan 0.000 0.449 72 D N 0.423 120.857 120.400 0.058 0.000 2.104 72 D HA -0.172 4.466 4.640 -0.002 0.000 0.194 72 D C 2.123 178.439 176.300 0.026 0.000 0.994 72 D CA 1.712 55.737 54.000 0.042 0.000 0.830 72 D CB -0.196 40.639 40.800 0.059 0.000 0.959 72 D HN 0.350 nan 8.370 nan 0.000 0.452 73 A N 0.513 123.360 122.820 0.045 0.000 1.908 73 A HA -0.012 4.307 4.320 -0.002 0.000 0.218 73 A C 2.389 179.979 177.584 0.009 0.000 1.181 73 A CA 2.470 54.522 52.037 0.024 0.000 0.627 73 A CB -1.180 17.838 19.000 0.031 0.000 0.818 73 A HN 0.347 nan 8.150 nan 0.000 0.445 74 A N -0.443 122.398 122.820 0.036 0.000 1.851 74 A HA -0.075 4.244 4.320 -0.002 0.000 0.216 74 A C 2.244 179.816 177.584 -0.020 0.000 1.195 74 A CA 2.072 54.130 52.037 0.035 0.000 0.622 74 A CB -1.232 17.843 19.000 0.125 0.000 0.831 74 A HN 0.485 nan 8.150 nan 0.000 0.444 75 V N 0.072 119.962 119.914 -0.040 0.000 2.282 75 V HA -0.317 3.802 4.120 -0.002 0.000 0.249 75 V C 2.663 178.666 176.094 -0.153 0.000 1.057 75 V CA 2.430 64.657 62.300 -0.121 0.000 1.032 75 V CB -0.888 30.877 31.823 -0.096 0.000 0.645 75 V HN 0.517 nan 8.190 nan 0.000 0.447 76 R N -0.072 120.376 120.500 -0.086 0.000 2.120 76 R HA -0.089 4.250 4.340 -0.002 0.000 0.234 76 R C 2.434 178.691 176.300 -0.073 0.000 1.123 76 R CA 1.286 57.342 56.100 -0.074 0.000 0.975 76 R CB -0.685 29.593 30.300 -0.038 0.000 0.866 76 R HN 0.620 nan 8.270 nan 0.000 0.446 77 G N 0.986 109.750 108.800 -0.061 0.000 2.408 77 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.217 77 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.217 77 G C 1.431 176.291 174.900 -0.067 0.000 1.150 77 G CA 0.317 45.387 45.100 -0.051 0.000 0.776 77 G HN 0.148 nan 8.290 nan 0.000 0.542 78 I N 0.421 120.929 120.570 -0.103 0.000 2.226 78 I HA -0.140 4.028 4.170 -0.002 0.000 0.245 78 I C 2.617 178.651 176.117 -0.138 0.000 1.100 78 I CA 0.783 62.007 61.300 -0.127 0.000 1.374 78 I CB -0.155 37.707 38.000 -0.230 0.000 1.057 78 I HN 0.123 nan 8.210 nan 0.000 0.413 79 L N -0.093 121.023 121.223 -0.178 0.000 2.201 79 L HA -0.140 4.199 4.340 -0.002 0.000 0.212 79 L C 2.488 179.318 176.870 -0.067 0.000 1.105 79 L CA 1.144 55.901 54.840 -0.139 0.000 0.775 79 L CB -0.447 41.523 42.059 -0.148 0.000 0.913 79 L HN 0.167 nan 8.230 nan 0.000 0.440 80 R N -0.715 119.751 120.500 -0.057 0.000 2.280 80 R HA 0.055 4.394 4.340 -0.002 0.000 0.195 80 R C 0.681 176.966 176.300 -0.024 0.000 0.935 80 R CA -0.126 55.954 56.100 -0.033 0.000 1.033 80 R CB 0.096 30.378 30.300 -0.030 0.000 0.964 80 R HN 0.242 nan 8.270 nan 0.000 0.489 81 N N 0.403 119.088 118.700 -0.026 0.000 2.455 81 N HA 0.084 4.823 4.740 -0.002 0.000 0.280 81 N C 0.231 175.738 175.510 -0.004 0.000 1.055 81 N CA 0.096 53.138 53.050 -0.013 0.000 0.961 81 N CB 1.804 40.282 38.487 -0.013 0.000 1.121 81 N HN 0.016 nan 8.380 nan 0.000 0.476 82 A N 3.806 126.626 122.820 0.001 0.000 2.119 82 A HA -0.038 4.281 4.320 -0.002 0.000 0.217 82 A C 1.770 179.361 177.584 0.012 0.000 1.153 82 A CA 1.171 53.212 52.037 0.006 0.000 0.692 82 A CB 0.079 19.082 19.000 0.005 0.000 0.799 82 A HN 0.706 nan 8.150 nan 0.000 0.458 83 K N -0.794 119.614 120.400 0.013 0.000 2.284 83 K HA 0.321 4.640 4.320 -0.002 0.000 0.198 83 K C 1.513 178.129 176.600 0.027 0.000 1.048 83 K CA 0.376 56.674 56.287 0.019 0.000 0.987 83 K CB 0.016 32.528 32.500 0.020 0.000 0.800 83 K HN 0.443 nan 8.250 nan 0.000 0.486 84 L N 0.210 121.449 121.223 0.027 0.000 2.168 84 L HA 0.067 4.405 4.340 -0.002 0.000 0.203 84 L C 2.292 179.208 176.870 0.076 0.000 1.078 84 L CA 0.663 55.530 54.840 0.046 0.000 0.780 84 L CB -0.294 41.783 42.059 0.030 0.000 0.939 84 L HN 0.051 nan 8.230 nan 0.000 0.451 85 K N 0.902 121.330 120.400 0.047 0.000 2.034 85 K HA -0.196 4.123 4.320 -0.002 0.000 0.214 85 K C -0.581 176.087 176.600 0.112 0.000 1.051 85 K CA 2.027 58.354 56.287 0.067 0.000 0.931 85 K CB -0.863 31.651 32.500 0.024 0.000 0.715 85 K HN 0.159 nan 8.250 nan 0.000 0.446 86 P HA -0.122 nan 4.420 nan 0.000 0.218 86 P C 1.422 178.766 177.300 0.074 0.000 1.149 86 P CA 1.047 64.186 63.100 0.065 0.000 0.817 86 P CB -0.027 31.695 31.700 0.036 0.000 0.785 87 V N -1.145 118.818 119.914 0.082 0.000 2.307 87 V HA -0.254 3.865 4.120 -0.002 0.000 0.245 87 V C 2.491 178.647 176.094 0.103 0.000 1.045 87 V CA 1.661 64.006 62.300 0.074 0.000 1.024 87 V CB -1.631 30.226 31.823 0.056 0.000 0.651 87 V HN -0.021 nan 8.190 nan 0.000 0.449 88 Y N 1.678 121.999 120.300 0.035 0.000 2.097 88 Y HA -0.289 4.259 4.550 -0.003 0.000 0.282 88 Y C 2.434 178.358 175.900 0.040 0.000 1.152 88 Y CA 2.208 60.334 58.100 0.042 0.000 1.136 88 Y CB -0.386 38.093 38.460 0.030 0.000 0.975 88 Y HN 0.297 nan 8.280 nan 0.000 0.498 89 D N -0.751 119.775 120.400 0.209 0.000 2.182 89 D HA -0.168 4.470 4.640 -0.002 0.000 0.201 89 D C 2.332 178.653 176.300 0.035 0.000 0.986 89 D CA 1.639 55.710 54.000 0.118 0.000 0.847 89 D CB -0.473 40.395 40.800 0.114 0.000 0.942 89 D HN 0.502 nan 8.370 nan 0.000 0.467 90 S N -0.603 115.116 115.700 0.032 0.000 2.527 90 S HA 0.027 4.496 4.470 -0.002 0.000 0.222 90 S C 1.006 175.623 174.600 0.028 0.000 0.985 90 S CA -0.136 58.081 58.200 0.028 0.000 0.921 90 S CB -0.134 63.083 63.200 0.029 0.000 0.772 90 S HN 0.090 nan 8.310 nan 0.000 0.529 91 L N 2.991 124.200 121.223 -0.024 0.000 2.399 91 L HA 0.387 4.726 4.340 -0.002 0.000 0.265 91 L C 0.609 177.426 176.870 -0.087 0.000 1.089 91 L CA -0.973 53.849 54.840 -0.030 0.000 0.802 91 L CB 0.545 42.552 42.059 -0.087 0.000 1.180 91 L HN 0.353 nan 8.230 nan 0.000 0.454 92 D N 1.194 121.551 120.400 -0.071 0.000 2.384 92 D HA 0.071 4.710 4.640 -0.002 0.000 0.244 92 D C 0.805 177.013 176.300 -0.154 0.000 1.251 92 D CA -0.113 53.827 54.000 -0.099 0.000 0.961 92 D CB 1.254 41.994 40.800 -0.099 0.000 1.116 92 D HN 0.569 nan 8.370 nan 0.000 0.484 93 A N 0.464 123.211 122.820 -0.122 0.000 1.902 93 A HA -0.113 4.206 4.320 -0.002 0.000 0.217 93 A C 2.403 179.891 177.584 -0.161 0.000 1.181 93 A CA 1.585 53.556 52.037 -0.109 0.000 0.623 93 A CB -0.920 18.063 19.000 -0.029 0.000 0.818 93 A HN 0.435 nan 8.150 nan 0.000 0.443 94 V N 0.046 119.799 119.914 -0.269 0.000 2.307 94 V HA -0.261 3.857 4.120 -0.002 0.000 0.245 94 V C 2.586 178.396 176.094 -0.473 0.000 1.045 94 V CA 2.207 64.188 62.300 -0.532 0.000 1.024 94 V CB -0.859 30.485 31.823 -0.799 0.000 0.651 94 V HN 0.535 nan 8.190 nan 0.000 0.449 95 R N -0.317 119.975 120.500 -0.346 0.000 2.120 95 R HA -0.125 4.214 4.340 -0.002 0.000 0.234 95 R C 2.511 178.745 176.300 -0.109 0.000 1.123 95 R CA 1.226 57.209 56.100 -0.194 0.000 0.975 95 R CB -0.359 29.895 30.300 -0.076 0.000 0.866 95 R HN 0.474 nan 8.270 nan 0.000 0.446 96 R N 0.082 120.460 120.500 -0.203 0.000 2.073 96 R HA -0.125 4.214 4.340 -0.002 0.000 0.234 96 R C 2.441 178.704 176.300 -0.060 0.000 1.134 96 R CA 1.685 57.623 56.100 -0.270 0.000 0.952 96 R CB -0.440 29.576 30.300 -0.473 0.000 0.850 96 R HN 0.272 nan 8.270 nan 0.000 0.433 97 C N -0.001 119.250 119.300 -0.081 0.000 2.413 97 C HA -0.093 4.366 4.460 -0.002 0.000 0.276 97 C C 2.691 177.628 174.990 -0.089 0.000 1.248 97 C CA 0.519 59.523 59.018 -0.023 0.000 1.742 97 C CB -0.773 27.034 27.740 0.112 0.000 2.017 97 C HN 0.310 nan 8.230 nan 0.000 0.481 98 V N 0.656 120.427 119.914 -0.238 0.000 2.287 98 V HA -0.224 3.894 4.120 -0.002 0.000 0.248 98 V C 2.355 178.324 176.094 -0.208 0.000 1.053 98 V CA 2.058 64.124 62.300 -0.389 0.000 1.027 98 V CB -0.788 30.471 31.823 -0.940 0.000 0.646 98 V HN 0.490 nan 8.190 nan 0.000 0.447 99 L N -0.348 120.881 121.223 0.011 0.000 2.093 99 L HA -0.072 4.267 4.340 -0.002 0.000 0.208 99 L C 2.139 179.077 176.870 0.113 0.000 1.085 99 L CA 1.703 56.649 54.840 0.178 0.000 0.755 99 L CB -0.448 41.780 42.059 0.281 0.000 0.904 99 L HN 0.217 nan 8.230 nan 0.000 0.435 100 I N -0.449 120.189 120.570 0.112 0.000 2.286 100 I HA -0.306 3.863 4.170 -0.002 0.000 0.248 100 I C 2.371 178.529 176.117 0.068 0.000 1.115 100 I CA 1.280 62.634 61.300 0.090 0.000 1.392 100 I CB -0.571 37.469 38.000 0.066 0.000 1.065 100 I HN 0.435 nan 8.210 nan 0.000 0.418 101 N N 1.456 120.168 118.700 0.019 0.000 2.043 101 N HA -0.204 4.535 4.740 -0.002 0.000 0.193 101 N C 1.980 177.558 175.510 0.115 0.000 1.037 101 N CA 1.827 54.897 53.050 0.033 0.000 0.851 101 N CB -0.141 38.345 38.487 -0.002 0.000 1.027 101 N HN 0.261 nan 8.380 nan 0.000 0.422 102 M N 0.105 119.732 119.600 0.045 0.000 2.082 102 M HA -0.161 4.318 4.480 -0.002 0.000 0.258 102 M C 2.218 178.509 176.300 -0.016 0.000 1.069 102 M CA 1.279 56.557 55.300 -0.037 0.000 1.102 102 M CB -0.245 32.238 32.600 -0.196 0.000 1.336 102 M HN -0.030 nan 8.290 nan 0.000 0.404 103 V N -0.346 119.584 119.914 0.027 0.000 2.515 103 V HA -0.256 3.863 4.120 -0.002 0.000 0.250 103 V C 2.049 178.203 176.094 0.100 0.000 1.058 103 V CA 1.687 64.007 62.300 0.032 0.000 1.064 103 V CB -0.774 31.069 31.823 0.033 0.000 0.675 103 V HN 0.392 nan 8.190 nan 0.000 0.461 104 F N 0.646 120.600 119.950 0.007 0.000 2.186 104 F HA -0.183 4.342 4.527 -0.003 0.000 0.299 104 F C 2.502 178.334 175.800 0.053 0.000 1.090 104 F CA 2.209 60.232 58.000 0.039 0.000 1.307 104 F CB -0.083 38.956 39.000 0.067 0.000 1.019 104 F HN 0.137 nan 8.300 nan 0.000 0.489 105 Q N 0.147 120.146 119.800 0.332 0.000 2.096 105 Q HA -0.143 4.196 4.340 -0.002 0.000 0.197 105 Q C 1.916 177.981 176.000 0.108 0.000 0.964 105 Q CA 1.660 57.615 55.803 0.253 0.000 0.838 105 Q CB -0.040 28.885 28.738 0.311 0.000 0.906 105 Q HN 0.607 nan 8.270 nan 0.000 0.444 106 M N -1.598 118.026 119.600 0.039 0.000 2.347 106 M HA 0.367 4.846 4.480 -0.002 0.000 0.324 106 M C 0.186 176.479 176.300 -0.012 0.000 1.028 106 M CA 0.556 55.863 55.300 0.013 0.000 0.988 106 M CB 1.330 33.904 32.600 -0.043 0.000 1.528 106 M HN 0.135 nan 8.290 nan 0.000 0.550 107 G N 1.865 110.647 108.800 -0.029 0.000 2.785 107 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.685 107 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.685 107 G C -0.031 174.851 174.900 -0.029 0.000 1.480 107 G CA 0.157 45.235 45.100 -0.036 0.000 0.915 107 G HN 0.615 nan 8.290 nan 0.000 0.576 108 E N -0.342 119.843 120.200 -0.025 0.000 2.049 108 E HA -0.187 4.162 4.350 -0.002 0.000 0.198 108 E C 2.667 179.264 176.600 -0.006 0.000 1.007 108 E CA 2.191 58.580 56.400 -0.018 0.000 0.809 108 E CB -0.212 29.476 29.700 -0.019 0.000 0.749 108 E HN 0.661 nan 8.360 nan 0.000 0.450 109 T N -0.211 114.343 114.554 0.001 0.000 2.788 109 T HA -0.132 4.217 4.350 -0.002 0.000 0.268 109 T C 1.667 176.394 174.700 0.044 0.000 1.044 109 T CA 1.116 63.227 62.100 0.018 0.000 1.139 109 T CB -0.609 68.267 68.868 0.013 0.000 0.867 109 T HN 0.394 nan 8.240 nan 0.000 0.454 110 G N 1.227 110.051 108.800 0.039 0.000 2.480 110 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.216 110 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.216 110 G C 1.697 176.660 174.900 0.106 0.000 1.200 110 G CA 1.039 46.188 45.100 0.081 0.000 0.782 110 G HN 0.442 nan 8.290 nan 0.000 0.554 111 V N 1.684 121.568 119.914 -0.049 0.000 2.358 111 V HA -0.072 4.047 4.120 -0.002 0.000 0.246 111 V C 3.314 179.423 176.094 0.024 0.000 1.047 111 V CA 1.771 63.966 62.300 -0.175 0.000 1.035 111 V CB -0.891 30.812 31.823 -0.199 0.000 0.658 111 V HN 0.477 nan 8.190 nan 0.000 0.452 112 A N 0.706 123.553 122.820 0.044 0.000 2.139 112 A HA -0.120 4.199 4.320 -0.002 0.000 0.221 112 A C 2.259 179.909 177.584 0.109 0.000 1.159 112 A CA 1.735 53.809 52.037 0.063 0.000 0.662 112 A CB -0.921 18.101 19.000 0.035 0.000 0.796 112 A HN 0.569 nan 8.150 nan 0.000 0.463 113 G N -1.910 106.999 108.800 0.181 0.000 2.650 113 G HA2 0.099 4.057 3.960 -0.002 0.000 0.214 113 G HA3 0.099 4.057 3.960 -0.002 0.000 0.214 113 G C 0.508 175.506 174.900 0.163 0.000 1.136 113 G CA -0.071 45.124 45.100 0.157 0.000 0.789 113 G HN 0.472 nan 8.290 nan 0.000 0.536 114 F N 2.086 122.020 119.950 -0.027 0.000 2.669 114 F HA 0.189 4.714 4.527 -0.003 0.000 0.353 114 F C 1.915 177.698 175.800 -0.028 0.000 1.192 114 F CA -0.637 57.347 58.000 -0.026 0.000 1.317 114 F CB 0.208 39.179 39.000 -0.047 0.000 1.652 114 F HN -0.065 nan 8.300 nan 0.000 0.608 115 T N -0.168 114.440 114.554 0.089 0.000 2.635 115 T HA -0.250 4.099 4.350 -0.002 0.000 0.267 115 T C 1.969 176.686 174.700 0.028 0.000 1.040 115 T CA 1.696 63.822 62.100 0.044 0.000 1.156 115 T CB -0.097 68.779 68.868 0.013 0.000 0.863 115 T HN 0.423 nan 8.240 nan 0.000 0.430 116 N N 0.888 119.598 118.700 0.017 0.000 2.188 116 N HA -0.003 4.736 4.740 -0.002 0.000 0.184 116 N C 2.196 177.711 175.510 0.009 0.000 1.018 116 N CA 0.874 53.925 53.050 0.003 0.000 0.858 116 N CB -0.464 38.017 38.487 -0.010 0.000 0.989 116 N HN 0.269 nan 8.380 nan 0.000 0.426 117 S N 1.507 117.238 115.700 0.052 0.000 2.368 117 S HA 0.049 4.518 4.470 -0.002 0.000 0.225 117 S C 2.163 176.748 174.600 -0.025 0.000 1.030 117 S CA 0.537 58.761 58.200 0.041 0.000 0.999 117 S CB -0.228 63.055 63.200 0.139 0.000 0.844 117 S HN 0.230 nan 8.310 nan 0.000 0.459 118 L N 0.940 122.163 121.223 0.001 0.000 2.012 118 L HA -0.167 4.172 4.340 -0.002 0.000 0.210 118 L C 2.792 179.633 176.870 -0.048 0.000 1.073 118 L CA 1.479 56.301 54.840 -0.029 0.000 0.748 118 L CB -0.533 41.531 42.059 0.009 0.000 0.891 118 L HN 0.266 nan 8.230 nan 0.000 0.431 119 R N -0.059 120.419 120.500 -0.036 0.000 2.096 119 R HA -0.207 4.132 4.340 -0.002 0.000 0.240 119 R C 2.386 178.634 176.300 -0.087 0.000 1.139 119 R CA 1.840 57.910 56.100 -0.051 0.000 0.952 119 R CB -0.192 30.084 30.300 -0.039 0.000 0.854 119 R HN 0.284 nan 8.270 nan 0.000 0.436 120 M N 0.086 119.630 119.600 -0.093 0.000 2.117 120 M HA -0.189 4.289 4.480 -0.002 0.000 0.262 120 M C 2.161 178.334 176.300 -0.211 0.000 1.065 120 M CA 1.550 56.768 55.300 -0.137 0.000 1.114 120 M CB -0.109 32.433 32.600 -0.097 0.000 1.361 120 M HN 0.180 nan 8.290 nan 0.000 0.408 121 L N -0.687 120.433 121.223 -0.172 0.000 2.056 121 L HA -0.206 4.133 4.340 -0.002 0.000 0.207 121 L C 2.597 179.356 176.870 -0.185 0.000 1.078 121 L CA 1.248 55.990 54.840 -0.163 0.000 0.749 121 L CB -0.657 41.310 42.059 -0.154 0.000 0.901 121 L HN 0.372 nan 8.230 nan 0.000 0.433 122 Q N 0.099 119.824 119.800 -0.124 0.000 2.181 122 Q HA -0.263 4.076 4.340 -0.002 0.000 0.205 122 Q C 1.856 177.766 176.000 -0.149 0.000 0.980 122 Q CA 1.578 57.327 55.803 -0.091 0.000 0.862 122 Q CB 0.082 28.787 28.738 -0.055 0.000 0.905 122 Q HN 0.572 nan 8.270 nan 0.000 0.429 123 Q N -0.314 119.358 119.800 -0.215 0.000 2.403 123 Q HA 0.034 4.373 4.340 -0.002 0.000 0.203 123 Q C -0.468 175.278 176.000 -0.423 0.000 0.932 123 Q CA 0.114 55.770 55.803 -0.245 0.000 0.945 123 Q CB 0.475 29.095 28.738 -0.196 0.000 1.045 123 Q HN 0.195 nan 8.270 nan 0.000 0.511 124 K N 0.495 120.451 120.400 -0.739 0.000 3.129 124 K HA -0.198 4.121 4.320 -0.002 0.000 0.273 124 K C -0.699 175.018 176.600 -1.472 0.000 1.123 124 K CA 0.589 55.938 56.287 -1.564 0.000 0.800 124 K CB -1.417 30.572 32.500 -0.851 0.000 1.238 124 K HN 0.283 nan 8.250 nan 0.000 0.492 125 R N 0.348 120.303 120.500 -0.909 0.000 3.070 125 R HA 0.116 4.455 4.340 -0.002 0.000 0.252 125 R C 0.729 176.842 176.300 -0.312 0.000 1.370 125 R CA -0.399 55.396 56.100 -0.509 0.000 1.482 125 R CB -0.120 30.015 30.300 -0.275 0.000 1.220 125 R HN 0.272 nan 8.270 nan 0.000 0.622 126 W N 1.016 122.302 121.300 -0.023 0.000 2.315 126 W HA -0.210 4.450 4.660 -0.001 0.000 0.323 126 W C 1.213 177.738 176.519 0.010 0.000 1.233 126 W CA 0.654 57.995 57.345 -0.007 0.000 1.267 126 W CB -0.133 29.336 29.460 0.015 0.000 1.160 126 W HN 0.379 nan 8.180 nan 0.000 0.474 127 D N 0.096 120.623 120.400 0.212 0.000 2.144 127 D HA -0.157 4.481 4.640 -0.002 0.000 0.199 127 D C 1.790 178.136 176.300 0.077 0.000 0.984 127 D CA 1.626 55.704 54.000 0.129 0.000 0.834 127 D CB -0.405 40.449 40.800 0.090 0.000 0.955 127 D HN 0.142 nan 8.370 nan 0.000 0.465 128 E N 0.579 120.798 120.200 0.031 0.000 2.072 128 E HA -0.042 4.306 4.350 -0.002 0.000 0.191 128 E C 2.022 178.636 176.600 0.023 0.000 0.985 128 E CA 1.169 57.574 56.400 0.008 0.000 0.801 128 E CB -0.453 29.229 29.700 -0.031 0.000 0.750 128 E HN 0.252 nan 8.360 nan 0.000 0.452 129 A N 1.024 123.862 122.820 0.029 0.000 1.972 129 A HA -0.052 4.267 4.320 -0.002 0.000 0.219 129 A C 2.343 179.986 177.584 0.098 0.000 1.169 129 A CA 1.723 53.782 52.037 0.038 0.000 0.635 129 A CB -0.764 18.235 19.000 -0.001 0.000 0.810 129 A HN 0.275 nan 8.150 nan 0.000 0.446 130 A N -0.572 122.330 122.820 0.136 0.000 1.902 130 A HA -0.011 4.308 4.320 -0.002 0.000 0.217 130 A C 2.229 179.872 177.584 0.098 0.000 1.181 130 A CA 1.767 53.904 52.037 0.166 0.000 0.623 130 A CB -0.913 18.183 19.000 0.159 0.000 0.818 130 A HN 0.364 nan 8.150 nan 0.000 0.443 131 V N 1.027 120.976 119.914 0.057 0.000 2.343 131 V HA -0.257 3.861 4.120 -0.002 0.000 0.247 131 V C 2.495 178.592 176.094 0.005 0.000 1.051 131 V CA 2.168 64.474 62.300 0.010 0.000 1.036 131 V CB -0.861 30.966 31.823 0.008 0.000 0.654 131 V HN 0.738 nan 8.190 nan 0.000 0.451 132 N N 0.049 118.771 118.700 0.036 0.000 2.142 132 N HA -0.114 4.625 4.740 -0.002 0.000 0.186 132 N C 1.922 177.498 175.510 0.110 0.000 1.023 132 N CA 1.302 54.380 53.050 0.046 0.000 0.852 132 N CB -0.054 38.461 38.487 0.047 0.000 0.998 132 N HN 0.406 nan 8.380 nan 0.000 0.424 133 L N 0.933 122.271 121.223 0.191 0.000 2.127 133 L HA -0.129 4.210 4.340 -0.002 0.000 0.211 133 L C 2.486 179.570 176.870 0.357 0.000 1.089 133 L CA 1.099 56.170 54.840 0.386 0.000 0.757 133 L CB -0.340 42.001 42.059 0.469 0.000 0.899 133 L HN 0.192 nan 8.230 nan 0.000 0.434 134 A N -0.373 122.461 122.820 0.024 0.000 2.067 134 A HA -0.122 4.197 4.320 -0.002 0.000 0.219 134 A C 1.336 178.750 177.584 -0.283 0.000 1.158 134 A CA 0.829 52.585 52.037 -0.469 0.000 0.661 134 A CB -0.272 18.223 19.000 -0.842 0.000 0.801 134 A HN 0.294 nan 8.150 nan 0.000 0.452 135 K N 1.743 122.110 120.400 -0.054 0.000 2.502 135 K HA 0.249 4.568 4.320 -0.002 0.000 0.244 135 K C -0.600 176.034 176.600 0.058 0.000 1.249 135 K CA 0.274 56.558 56.287 -0.005 0.000 1.193 135 K CB -0.193 32.296 32.500 -0.018 0.000 1.674 135 K HN 0.490 nan 8.250 nan 0.000 0.302 136 S N -1.230 114.565 115.700 0.157 0.000 2.565 136 S HA 0.271 4.739 4.470 -0.002 0.000 0.269 136 S C 0.518 175.281 174.600 0.271 0.000 1.153 136 S CA -1.182 57.139 58.200 0.202 0.000 0.835 136 S CB 1.922 65.368 63.200 0.410 0.000 1.122 136 S HN 0.450 nan 8.310 nan 0.000 0.462 137 R N -0.143 120.491 120.500 0.223 0.000 2.105 137 R HA -0.149 4.189 4.340 -0.002 0.000 0.239 137 R C 1.851 178.328 176.300 0.294 0.000 1.135 137 R CA 2.231 58.459 56.100 0.212 0.000 0.967 137 R CB -0.485 29.921 30.300 0.177 0.000 0.861 137 R HN 0.811 nan 8.270 nan 0.000 0.442 138 W N 0.557 121.990 121.300 0.222 0.000 2.302 138 W HA -0.332 4.328 4.660 -0.000 0.000 0.320 138 W C 1.924 178.571 176.519 0.214 0.000 1.241 138 W CA 2.125 59.616 57.345 0.243 0.000 1.264 138 W CB -0.996 28.683 29.460 0.365 0.000 1.154 138 W HN 0.202 nan 8.180 nan 0.000 0.483 139 Y N 1.474 121.747 120.300 -0.045 0.000 2.163 139 Y HA -0.229 4.319 4.550 -0.002 0.000 0.288 139 Y C 2.240 178.034 175.900 -0.177 0.000 1.136 139 Y CA 2.735 60.646 58.100 -0.315 0.000 1.147 139 Y CB -0.981 37.441 38.460 -0.065 0.000 0.987 139 Y HN 0.027 nan 8.280 nan 0.000 0.509 140 N N -0.555 118.213 118.700 0.113 0.000 2.166 140 N HA -0.186 4.553 4.740 -0.002 0.000 0.186 140 N C 1.663 177.128 175.510 -0.076 0.000 1.019 140 N CA 1.395 54.458 53.050 0.022 0.000 0.856 140 N CB -0.088 38.461 38.487 0.103 0.000 0.993 140 N HN 0.342 nan 8.380 nan 0.000 0.426 141 Q N -0.454 119.316 119.800 -0.050 0.000 2.096 141 Q HA 0.043 4.382 4.340 -0.002 0.000 0.197 141 Q C 0.486 176.407 176.000 -0.132 0.000 0.964 141 Q CA 1.124 56.892 55.803 -0.058 0.000 0.838 141 Q CB -0.168 28.579 28.738 0.016 0.000 0.906 141 Q HN 0.438 nan 8.270 nan 0.000 0.444 142 T N -1.760 112.649 114.554 -0.242 0.000 3.504 142 T HA 0.306 4.655 4.350 -0.002 0.000 0.286 142 T C -2.347 172.085 174.700 -0.446 0.000 1.530 142 T CA -1.553 60.388 62.100 -0.265 0.000 1.652 142 T CB 1.261 70.018 68.868 -0.185 0.000 0.895 142 T HN -0.088 nan 8.240 nan 0.000 0.674 143 P HA -0.102 nan 4.420 nan 0.000 0.216 143 P C 1.088 178.078 177.300 -0.515 0.000 1.150 143 P CA 1.137 63.795 63.100 -0.738 0.000 0.837 143 P CB 0.072 31.402 31.700 -0.615 0.000 0.786 144 N N -0.578 117.934 118.700 -0.313 0.000 2.171 144 N HA -0.101 4.638 4.740 -0.002 0.000 0.184 144 N C 2.093 177.486 175.510 -0.196 0.000 1.021 144 N CA 0.466 53.386 53.050 -0.216 0.000 0.854 144 N CB -0.317 38.079 38.487 -0.152 0.000 0.994 144 N HN 0.058 nan 8.380 nan 0.000 0.426 145 R N 1.267 121.657 120.500 -0.182 0.000 2.066 145 R HA -0.044 4.295 4.340 -0.002 0.000 0.232 145 R C 2.203 178.424 176.300 -0.131 0.000 1.131 145 R CA 1.358 57.397 56.100 -0.102 0.000 0.955 145 R CB -0.273 30.018 30.300 -0.015 0.000 0.851 145 R HN 0.162 nan 8.270 nan 0.000 0.432 146 A N 1.474 124.048 122.820 -0.409 0.000 1.917 146 A HA -0.221 4.097 4.320 -0.002 0.000 0.219 146 A C 2.056 179.554 177.584 -0.143 0.000 1.182 146 A CA 1.875 53.530 52.037 -0.637 0.000 0.633 146 A CB -0.455 17.733 19.000 -1.354 0.000 0.819 146 A HN 0.390 nan 8.150 nan 0.000 0.448 147 K N -0.907 119.413 120.400 -0.132 0.000 2.097 147 K HA -0.117 4.201 4.320 -0.002 0.000 0.206 147 K C 2.349 178.961 176.600 0.019 0.000 1.049 147 K CA 1.310 57.612 56.287 0.027 0.000 0.933 147 K CB -0.185 32.298 32.500 -0.028 0.000 0.717 147 K HN 0.407 nan 8.250 nan 0.000 0.442 148 R N 0.525 120.993 120.500 -0.054 0.000 2.083 148 R HA -0.109 4.229 4.340 -0.002 0.000 0.237 148 R C 2.267 178.604 176.300 0.062 0.000 1.137 148 R CA 1.212 57.255 56.100 -0.095 0.000 0.951 148 R CB -0.261 29.848 30.300 -0.319 0.000 0.851 148 R HN 0.147 nan 8.270 nan 0.000 0.434 149 I N 0.839 121.498 120.570 0.148 0.000 2.179 149 I HA -0.259 3.910 4.170 -0.002 0.000 0.242 149 I C 2.413 178.602 176.117 0.121 0.000 1.088 149 I CA 1.460 62.856 61.300 0.160 0.000 1.357 149 I CB -0.822 37.401 38.000 0.370 0.000 1.051 149 I HN 0.184 nan 8.210 nan 0.000 0.409 150 I N 0.532 121.269 120.570 0.279 0.000 2.226 150 I HA -0.303 3.866 4.170 -0.002 0.000 0.245 150 I C 2.475 178.723 176.117 0.218 0.000 1.100 150 I CA 1.519 63.022 61.300 0.337 0.000 1.374 150 I CB -0.408 37.789 38.000 0.329 0.000 1.057 150 I HN 0.214 nan 8.210 nan 0.000 0.413 151 T N -0.143 114.487 114.554 0.125 0.000 2.746 151 T HA -0.150 4.198 4.350 -0.002 0.000 0.267 151 T C 2.082 176.797 174.700 0.024 0.000 1.039 151 T CA 1.729 63.871 62.100 0.071 0.000 1.142 151 T CB -0.153 68.737 68.868 0.037 0.000 0.866 151 T HN 0.301 nan 8.240 nan 0.000 0.444 152 S N 0.824 116.516 115.700 -0.012 0.000 2.382 152 S HA 0.001 4.470 4.470 -0.002 0.000 0.228 152 S C 1.683 176.168 174.600 -0.193 0.000 1.027 152 S CA 1.034 59.151 58.200 -0.137 0.000 0.991 152 S CB -0.507 62.593 63.200 -0.168 0.000 0.823 152 S HN 0.516 nan 8.310 nan 0.000 0.469 153 F N 1.131 121.023 119.950 -0.097 0.000 2.325 153 F HA 0.036 4.563 4.527 -0.001 0.000 0.299 153 F C 2.701 178.363 175.800 -0.229 0.000 1.090 153 F CA 0.467 58.370 58.000 -0.162 0.000 1.392 153 F CB -0.007 39.009 39.000 0.027 0.000 1.053 153 F HN 0.064 nan 8.300 nan 0.000 0.521 154 R N 0.074 120.636 120.500 0.104 0.000 2.062 154 R HA -0.132 4.207 4.340 -0.002 0.000 0.229 154 R C 2.279 178.530 176.300 -0.083 0.000 1.128 154 R CA 2.005 58.147 56.100 0.069 0.000 0.960 154 R CB -0.340 30.027 30.300 0.113 0.000 0.855 154 R HN 0.311 nan 8.270 nan 0.000 0.432 155 T N -4.708 109.770 114.554 -0.126 0.000 3.039 155 T HA 0.180 4.529 4.350 -0.002 0.000 0.250 155 T C 1.321 175.866 174.700 -0.259 0.000 1.052 155 T CA 0.646 62.657 62.100 -0.147 0.000 1.125 155 T CB 0.684 69.503 68.868 -0.082 0.000 0.908 155 T HN 0.369 nan 8.240 nan 0.000 0.473 156 G N 1.642 110.238 108.800 -0.340 0.000 2.136 156 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.242 156 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.242 156 G C 0.248 174.923 174.900 -0.375 0.000 0.989 156 G CA 0.769 45.620 45.100 -0.415 0.000 0.682 156 G HN 1.255 nan 8.290 nan 0.000 0.522 157 T N -4.498 109.866 114.554 -0.317 0.000 2.888 157 T HA 0.589 4.938 4.350 -0.002 0.000 0.288 157 T C 0.428 174.951 174.700 -0.295 0.000 1.063 157 T CA -0.435 61.495 62.100 -0.283 0.000 1.010 157 T CB 1.332 70.148 68.868 -0.087 0.000 1.214 157 T HN 0.298 nan 8.240 nan 0.000 0.533 158 W N 0.372 121.674 121.300 0.003 0.000 3.388 158 W HA 0.230 4.889 4.660 -0.001 0.000 0.324 158 W C 0.975 177.553 176.519 0.098 0.000 1.250 158 W CA -0.597 56.781 57.345 0.056 0.000 1.809 158 W CB 0.070 29.543 29.460 0.022 0.000 1.083 158 W HN 0.726 nan 8.180 nan 0.000 0.685 159 D N 0.962 121.500 120.400 0.229 0.000 2.133 159 D HA -0.242 4.397 4.640 -0.002 0.000 0.195 159 D C 2.230 178.607 176.300 0.129 0.000 0.997 159 D CA 1.852 55.943 54.000 0.151 0.000 0.840 159 D CB -0.744 40.100 40.800 0.073 0.000 0.947 159 D HN 0.205 nan 8.370 nan 0.000 0.452 160 A N -0.387 122.501 122.820 0.114 0.000 2.125 160 A HA -0.176 4.143 4.320 -0.002 0.000 0.219 160 A C 1.484 178.968 177.584 -0.166 0.000 1.156 160 A CA 1.028 53.046 52.037 -0.033 0.000 0.671 160 A CB -0.646 18.304 19.000 -0.084 0.000 0.794 160 A HN 0.312 nan 8.150 nan 0.000 0.459 161 Y N -1.286 119.079 120.300 0.107 0.000 2.444 161 Y HA 0.183 4.732 4.550 -0.002 0.000 0.249 161 Y C 1.890 177.817 175.900 0.045 0.000 1.134 161 Y CA 0.371 58.522 58.100 0.084 0.000 1.261 161 Y CB 0.396 38.933 38.460 0.128 0.000 1.143 161 Y HN 0.169 nan 8.280 nan 0.000 0.523 162 K N -0.048 120.450 120.400 0.164 0.000 2.459 162 K HA -0.040 4.279 4.320 -0.002 0.000 0.193 162 K C 1.126 177.754 176.600 0.047 0.000 1.030 162 K CA 0.468 56.812 56.287 0.095 0.000 1.026 162 K CB 0.065 32.623 32.500 0.096 0.000 0.809 162 K HN 0.206 nan 8.250 nan 0.000 0.504 163 N N 0.185 118.904 118.700 0.031 0.000 2.135 163 N HA -0.044 4.695 4.740 -0.002 0.000 0.186 163 N C 0.215 175.724 175.510 -0.001 0.000 1.027 163 N CA 0.803 53.854 53.050 0.003 0.000 0.849 163 N CB 0.068 38.539 38.487 -0.026 0.000 1.002 163 N HN -0.058 nan 8.380 nan 0.000 0.425 164 L N 0.000 121.223 121.223 0.001 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 164 L CA 0.000 54.841 54.840 0.002 0.000 0.813 164 L CB 0.000 42.054 42.059 -0.008 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502