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 2rgn_1_F DATA FIRST_RESID 5 DATA SEQUENCE RKKLVIVGDG ACGKTCLLIV FSKDQFPEVY VPTVFENYVA DXXXXXXXXE DATA SEQUENCE LALWDTAGQE DYDRLRPLSY PDTDVILMCF SIDSPDSLEN IPEKWTPEVK DATA SEQUENCE HFCPNVPIIL VGNKKDLRND EHTRRELAKM KQEPVKPEEG RDMANRIGAF DATA SEQUENCE GYMECSAKTK DGVREVFEMA TRAALQ 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.294 176.300 -0.009 0.000 0.893 5 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 5 R CB 0.000 30.300 30.300 0.000 0.000 0.687 6 K N 1.319 121.712 120.400 -0.011 0.000 2.466 6 K HA 0.480 4.800 4.320 0.000 0.000 0.260 6 K C -1.315 175.256 176.600 -0.049 0.000 1.011 6 K CA -0.869 55.399 56.287 -0.031 0.000 0.871 6 K CB 2.288 34.771 32.500 -0.028 0.000 1.404 6 K HN 0.409 nan 8.250 nan 0.000 0.450 7 K N 2.101 122.442 120.400 -0.098 0.000 2.535 7 K HA 0.344 4.664 4.320 0.000 0.000 0.253 7 K C -1.234 175.259 176.600 -0.177 0.000 0.953 7 K CA -0.435 55.734 56.287 -0.196 0.000 0.863 7 K CB 0.934 33.242 32.500 -0.320 0.000 1.111 7 K HN 0.525 nan 8.250 nan 0.000 0.431 8 L N 5.661 126.818 121.223 -0.110 0.000 2.280 8 L HA 0.436 4.776 4.340 0.000 0.000 0.287 8 L C -1.163 175.712 176.870 0.009 0.000 1.023 8 L CA -0.835 53.996 54.840 -0.015 0.000 0.819 8 L CB 1.405 43.522 42.059 0.097 0.000 1.212 8 L HN 0.332 nan 8.230 nan 0.000 0.420 9 V N 6.476 126.401 119.914 0.020 0.000 2.459 9 V HA 0.406 4.526 4.120 0.000 0.000 0.295 9 V C 0.183 176.357 176.094 0.133 0.000 1.029 9 V CA -0.515 61.859 62.300 0.122 0.000 0.874 9 V CB 1.961 33.870 31.823 0.145 0.000 0.985 9 V HN 0.649 nan 8.190 nan 0.000 0.438 10 I N 5.149 125.808 120.570 0.149 0.000 2.566 10 I HA 0.721 4.891 4.170 0.000 0.000 0.303 10 I C -0.794 175.326 176.117 0.005 0.000 0.983 10 I CA -0.453 60.889 61.300 0.071 0.000 1.235 10 I CB 1.776 39.826 38.000 0.085 0.000 1.386 10 I HN 0.583 nan 8.210 nan 0.000 0.494 11 V N 2.870 122.703 119.914 -0.135 0.000 2.969 11 V HA 1.036 5.156 4.120 0.000 0.000 0.304 11 V C -0.450 175.257 176.094 -0.645 0.000 1.192 11 V CA -0.256 61.803 62.300 -0.402 0.000 0.962 11 V CB 0.873 32.444 31.823 -0.420 0.000 1.045 11 V HN 1.058 nan 8.190 nan 0.000 0.428 12 G N 1.305 109.562 108.800 -0.905 0.000 2.316 12 G HA2 0.457 4.417 3.960 0.000 0.000 0.296 12 G HA3 0.457 4.417 3.960 0.000 0.000 0.296 12 G C -1.933 172.982 174.900 0.026 0.000 1.399 12 G CA -0.680 44.085 45.100 -0.558 0.000 0.833 12 G HN 0.744 nan 8.290 nan 0.000 0.565 13 D N -0.374 120.206 120.400 0.301 0.000 2.384 13 D HA 0.468 5.108 4.640 0.000 0.000 0.244 13 D C 1.187 177.607 176.300 0.200 0.000 1.251 13 D CA 0.872 55.085 54.000 0.355 0.000 0.961 13 D CB 0.550 41.535 40.800 0.310 0.000 1.116 13 D HN 0.677 nan 8.370 nan 0.000 0.484 14 G N -0.990 107.914 108.800 0.174 0.000 2.365 14 G HA2 0.374 4.334 3.960 0.000 0.000 0.249 14 G HA3 0.374 4.334 3.960 0.000 0.000 0.249 14 G C 0.570 175.525 174.900 0.091 0.000 1.288 14 G CA 0.197 45.369 45.100 0.120 0.000 0.887 14 G HN 0.787 nan 8.290 nan 0.000 0.524 15 A N 0.939 123.800 122.820 0.069 0.000 2.832 15 A HA -0.214 4.107 4.320 0.000 0.000 0.280 15 A C 1.343 178.955 177.584 0.047 0.000 1.464 15 A CA 0.838 52.904 52.037 0.050 0.000 0.804 15 A CB -1.884 17.146 19.000 0.051 0.000 1.020 15 A HN 1.086 nan 8.150 nan 0.000 0.563 16 C N -0.154 119.175 119.300 0.048 0.000 2.435 16 C HA 0.509 4.969 4.460 0.000 0.000 0.326 16 C C 1.933 176.917 174.990 -0.009 0.000 1.328 16 C CA 0.616 59.655 59.018 0.035 0.000 1.741 16 C CB -1.541 26.240 27.740 0.067 0.000 1.998 16 C HN 2.319 nan 8.230 nan 0.000 0.585 17 G N 1.817 110.610 108.800 -0.010 0.000 2.198 17 G HA2 -0.261 3.699 3.960 0.000 0.000 0.257 17 G HA3 -0.261 3.699 3.960 0.000 0.000 0.257 17 G C 0.907 175.779 174.900 -0.046 0.000 1.042 17 G CA 0.539 45.621 45.100 -0.031 0.000 0.791 17 G HN 0.613 nan 8.290 nan 0.000 0.502 18 K N -0.810 119.571 120.400 -0.032 0.000 2.007 18 K HA -0.035 4.285 4.320 0.000 0.000 0.206 18 K C 2.615 179.192 176.600 -0.038 0.000 1.047 18 K CA 1.731 58.000 56.287 -0.030 0.000 0.937 18 K CB -0.336 32.157 32.500 -0.011 0.000 0.718 18 K HN 0.326 nan 8.250 nan 0.000 0.438 19 T N 1.193 115.724 114.554 -0.039 0.000 2.746 19 T HA -0.146 4.204 4.350 0.000 0.000 0.267 19 T C 2.206 176.810 174.700 -0.159 0.000 1.039 19 T CA 1.151 63.206 62.100 -0.075 0.000 1.142 19 T CB -0.411 68.433 68.868 -0.040 0.000 0.866 19 T HN 0.274 nan 8.240 nan 0.000 0.444 20 C N 0.931 120.164 119.300 -0.112 0.000 2.440 20 C HA 0.094 4.554 4.460 0.000 0.000 0.278 20 C C 2.604 177.534 174.990 -0.100 0.000 1.295 20 C CA -0.019 58.931 59.018 -0.113 0.000 1.738 20 C CB -1.323 26.387 27.740 -0.049 0.000 1.987 20 C HN 0.462 nan 8.230 nan 0.000 0.492 21 L N 0.583 121.766 121.223 -0.067 0.000 2.083 21 L HA -0.073 4.267 4.340 0.000 0.000 0.209 21 L C 2.208 179.118 176.870 0.066 0.000 1.083 21 L CA 1.871 56.714 54.840 0.005 0.000 0.752 21 L CB -0.597 41.454 42.059 -0.013 0.000 0.899 21 L HN 0.295 nan 8.230 nan 0.000 0.433 22 L N -1.395 119.752 121.223 -0.126 0.000 2.156 22 L HA -0.146 4.194 4.340 0.000 0.000 0.208 22 L C 2.454 178.923 176.870 -0.669 0.000 1.095 22 L CA 0.797 55.409 54.840 -0.380 0.000 0.770 22 L CB -0.354 41.245 42.059 -0.766 0.000 0.914 22 L HN 0.240 nan 8.230 nan 0.000 0.439 23 I N -0.683 119.517 120.570 -0.618 0.000 2.226 23 I HA -0.250 3.920 4.170 0.000 0.000 0.245 23 I C 2.392 178.365 176.117 -0.240 0.000 1.100 23 I CA 1.081 62.114 61.300 -0.446 0.000 1.374 23 I CB -0.089 37.723 38.000 -0.314 0.000 1.057 23 I HN 0.053 nan 8.210 nan 0.000 0.413 24 V N 0.621 120.466 119.914 -0.115 0.000 2.407 24 V HA -0.296 3.825 4.120 0.000 0.000 0.248 24 V C 2.200 178.323 176.094 0.049 0.000 1.055 24 V CA 1.842 64.141 62.300 -0.001 0.000 1.049 24 V CB -0.704 31.163 31.823 0.074 0.000 0.662 24 V HN 0.389 nan 8.190 nan 0.000 0.455 25 F N 2.126 122.003 119.950 -0.121 0.000 2.187 25 F HA -0.089 4.438 4.527 0.000 0.000 0.295 25 F C 2.617 178.290 175.800 -0.213 0.000 1.091 25 F CA 1.446 59.347 58.000 -0.166 0.000 1.308 25 F CB -0.628 38.133 39.000 -0.399 0.000 1.030 25 F HN 0.218 nan 8.300 nan 0.000 0.487 26 S N -0.582 114.779 115.700 -0.565 0.000 2.481 26 S HA -0.062 4.408 4.470 0.000 0.000 0.231 26 S C 1.774 176.064 174.600 -0.517 0.000 0.996 26 S CA 0.772 58.523 58.200 -0.749 0.000 0.942 26 S CB -0.376 62.303 63.200 -0.870 0.000 0.768 26 S HN 0.483 nan 8.310 nan 0.000 0.520 27 K N 0.209 120.419 120.400 -0.316 0.000 2.286 27 K HA 0.141 4.461 4.320 0.000 0.000 0.203 27 K C 0.048 176.581 176.600 -0.112 0.000 1.078 27 K CA 0.724 56.900 56.287 -0.184 0.000 0.957 27 K CB 0.182 32.599 32.500 -0.138 0.000 1.018 27 K HN 0.289 nan 8.250 nan 0.000 0.484 28 D N 0.654 121.008 120.400 -0.077 0.000 3.108 28 D HA -0.134 4.506 4.640 0.000 0.000 0.214 28 D C -0.872 175.436 176.300 0.014 0.000 1.098 28 D CA 0.704 54.699 54.000 -0.007 0.000 0.901 28 D CB -0.803 39.994 40.800 -0.006 0.000 1.091 28 D HN 0.245 nan 8.370 nan 0.000 0.435 29 Q N -0.358 119.448 119.800 0.010 0.000 2.472 29 Q HA 0.370 4.710 4.340 0.000 0.000 0.281 29 Q C -1.300 174.741 176.000 0.068 0.000 0.997 29 Q CA -0.958 54.871 55.803 0.043 0.000 0.828 29 Q CB 0.927 29.676 28.738 0.017 0.000 1.443 29 Q HN 0.084 nan 8.270 nan 0.000 0.390 30 F N 4.732 124.666 119.950 -0.026 0.000 2.484 30 F HA 0.294 4.821 4.527 0.000 0.000 0.360 30 F C -1.450 174.331 175.800 -0.033 0.000 1.101 30 F CA -1.652 56.329 58.000 -0.031 0.000 1.251 30 F CB 0.863 39.850 39.000 -0.022 0.000 1.132 30 F HN 0.475 nan 8.300 nan 0.000 0.570 31 P HA -0.240 nan 4.420 nan 0.000 0.233 31 P C -0.499 176.497 177.300 -0.507 0.000 1.157 31 P CA 1.287 63.976 63.100 -0.685 0.000 0.764 31 P CB -0.351 30.894 31.700 -0.759 0.000 0.798 32 E N -2.389 117.581 120.200 -0.384 0.000 2.442 32 E HA -0.147 4.203 4.350 0.000 0.000 0.256 32 E C 0.145 176.759 176.600 0.022 0.000 1.095 32 E CA 0.298 56.670 56.400 -0.047 0.000 0.747 32 E CB -2.033 27.660 29.700 -0.012 0.000 1.310 32 E HN 0.085 nan 8.360 nan 0.000 0.396 33 V N -2.696 117.256 119.914 0.063 0.000 3.525 33 V HA -0.325 3.795 4.120 0.000 0.000 0.200 33 V C -0.150 176.041 176.094 0.162 0.000 0.451 33 V CA 2.126 64.574 62.300 0.245 0.000 1.037 33 V CB -2.031 29.951 31.823 0.265 0.000 1.164 33 V HN 0.539 nan 8.190 nan 0.000 1.195 34 Y N -0.147 120.100 120.300 -0.088 0.000 2.426 34 Y HA 0.644 5.194 4.550 0.000 0.000 0.325 34 Y C -0.162 175.661 175.900 -0.128 0.000 0.989 34 Y CA -1.700 56.357 58.100 -0.072 0.000 1.284 34 Y CB 1.614 40.041 38.460 -0.055 0.000 1.104 34 Y HN -0.002 nan 8.280 nan 0.000 0.481 35 V N 9.610 129.293 119.914 -0.385 0.000 2.403 35 V HA 0.155 4.276 4.120 0.000 0.000 0.265 35 V C -1.724 173.946 176.094 -0.706 0.000 1.034 35 V CA -0.918 61.116 62.300 -0.443 0.000 1.036 35 V CB -0.383 31.334 31.823 -0.176 0.000 1.032 35 V HN 0.682 nan 8.190 nan 0.000 0.478 36 P HA 0.347 nan 4.420 nan 0.000 0.293 36 P C 0.682 177.828 177.300 -0.256 0.000 1.298 36 P CA -0.236 62.531 63.100 -0.555 0.000 0.757 36 P CB 0.700 32.197 31.700 -0.338 0.000 1.262 37 T N -2.036 112.443 114.554 -0.126 0.000 3.057 37 T HA 0.156 4.506 4.350 0.000 0.000 0.254 37 T C 0.046 174.751 174.700 0.008 0.000 0.965 37 T CA 0.169 62.246 62.100 -0.038 0.000 0.978 37 T CB 0.270 69.136 68.868 -0.002 0.000 1.169 37 T HN 0.042 nan 8.240 nan 0.000 0.489 38 V N 3.019 122.944 119.914 0.019 0.000 2.357 38 V HA 0.534 4.654 4.120 0.000 0.000 0.284 38 V C -1.324 174.827 176.094 0.096 0.000 1.018 38 V CA -0.933 61.392 62.300 0.042 0.000 0.841 38 V CB 1.119 32.949 31.823 0.011 0.000 0.991 38 V HN 0.413 nan 8.190 nan 0.000 0.437 39 F N 4.437 124.358 119.950 -0.049 0.000 2.311 39 F HA 0.529 5.056 4.527 0.000 0.000 0.371 39 F C 0.501 176.281 175.800 -0.033 0.000 1.083 39 F CA -0.646 57.325 58.000 -0.049 0.000 1.113 39 F CB 0.675 39.648 39.000 -0.045 0.000 1.349 39 F HN 0.562 nan 8.300 nan 0.000 0.470 40 E N 3.161 123.120 120.200 -0.403 0.000 2.398 40 E HA 0.032 4.382 4.350 0.000 0.000 0.263 40 E C -0.208 176.047 176.600 -0.576 0.000 1.046 40 E CA -0.369 55.801 56.400 -0.384 0.000 0.908 40 E CB 0.394 29.950 29.700 -0.241 0.000 0.963 40 E HN 0.476 nan 8.360 nan 0.000 0.431 41 N N 2.195 120.654 118.700 -0.401 0.000 2.374 41 N HA -0.100 4.640 4.740 0.000 0.000 0.269 41 N C -1.238 174.144 175.510 -0.213 0.000 1.310 41 N CA 0.728 53.589 53.050 -0.314 0.000 0.877 41 N CB -0.084 38.185 38.487 -0.365 0.000 1.096 41 N HN 0.365 nan 8.380 nan 0.000 0.484 42 Y N 2.326 122.448 120.300 -0.297 0.000 2.334 42 Y HA 0.340 4.890 4.550 0.000 0.000 0.336 42 Y C -0.429 175.465 175.900 -0.010 0.000 0.960 42 Y CA -0.876 57.111 58.100 -0.188 0.000 1.164 42 Y CB 0.928 39.273 38.460 -0.192 0.000 1.155 42 Y HN 0.205 nan 8.280 nan 0.000 0.478 43 V N 6.644 126.363 119.914 -0.326 0.000 2.427 43 V HA 0.549 4.669 4.120 0.000 0.000 0.268 43 V C 0.193 176.052 176.094 -0.392 0.000 1.046 43 V CA -0.012 62.152 62.300 -0.226 0.000 0.970 43 V CB 0.199 31.909 31.823 -0.189 0.000 1.001 43 V HN 0.868 nan 8.190 nan 0.000 0.476 44 A N 4.467 127.239 122.820 -0.080 0.000 2.355 44 A HA 0.781 5.101 4.320 0.000 0.000 0.324 44 A C -0.634 176.958 177.584 0.013 0.000 1.117 44 A CA -0.740 51.283 52.037 -0.022 0.000 0.785 44 A CB 1.208 20.238 19.000 0.050 0.000 1.254 44 A HN 0.748 nan 8.150 nan 0.000 0.453 55 L N 2.094 123.353 121.223 0.059 0.000 2.360 55 L HA 0.513 4.854 4.340 0.000 0.000 0.276 55 L C -0.219 176.710 176.870 0.099 0.000 1.121 55 L CA 0.201 55.084 54.840 0.073 0.000 0.845 55 L CB 0.807 42.925 42.059 0.098 0.000 1.143 55 L HN 0.454 nan 8.230 nan 0.000 0.452 56 A N 6.527 129.402 122.820 0.091 0.000 2.309 56 A HA 0.635 4.955 4.320 0.000 0.000 0.298 56 A C -0.758 176.968 177.584 0.237 0.000 1.165 56 A CA -0.529 51.604 52.037 0.159 0.000 0.821 56 A CB 0.163 19.269 19.000 0.177 0.000 1.102 56 A HN 0.741 nan 8.150 nan 0.000 0.500 57 L N 2.074 123.513 121.223 0.359 0.000 2.305 57 L HA 0.422 4.763 4.340 0.000 0.000 0.284 57 L C -1.265 175.958 176.870 0.589 0.000 1.013 57 L CA -0.337 54.765 54.840 0.437 0.000 0.819 57 L CB 1.263 43.621 42.059 0.499 0.000 1.227 57 L HN 0.710 nan 8.230 nan 0.000 0.417 58 W N 2.164 123.553 121.300 0.148 0.000 2.417 58 W HA 0.331 4.991 4.660 0.000 0.000 0.315 58 W C -0.066 176.529 176.519 0.127 0.000 1.045 58 W CA -0.968 56.437 57.345 0.101 0.000 1.221 58 W CB 1.276 30.767 29.460 0.051 0.000 1.309 58 W HN 0.302 nan 8.180 nan 0.000 0.453 59 D N 1.176 121.750 120.400 0.289 0.000 2.210 59 D HA 0.273 4.913 4.640 0.000 0.000 0.249 59 D C 0.593 176.976 176.300 0.138 0.000 1.062 59 D CA -0.066 54.068 54.000 0.223 0.000 0.891 59 D CB 1.297 42.246 40.800 0.249 0.000 1.186 59 D HN 0.287 nan 8.370 nan 0.000 0.432 60 T N 0.642 115.265 114.554 0.114 0.000 3.256 60 T HA 0.555 4.905 4.350 0.000 0.000 0.249 60 T C 0.279 175.032 174.700 0.087 0.000 0.975 60 T CA -0.789 61.362 62.100 0.086 0.000 1.011 60 T CB -0.041 68.875 68.868 0.080 0.000 1.127 60 T HN 0.371 nan 8.240 nan 0.000 0.543 61 A N 0.506 123.374 122.820 0.080 0.000 2.410 61 A HA 0.648 4.968 4.320 0.000 0.000 0.292 61 A C 1.622 179.257 177.584 0.085 0.000 1.232 61 A CA 0.208 52.292 52.037 0.078 0.000 0.893 61 A CB -1.012 18.029 19.000 0.068 0.000 1.131 61 A HN 1.516 nan 8.150 nan 0.000 0.530 62 G N 1.797 110.665 108.800 0.113 0.000 2.345 62 G HA2 -0.290 3.670 3.960 0.000 0.000 0.218 62 G HA3 -0.290 3.670 3.960 0.000 0.000 0.218 62 G C 0.654 175.680 174.900 0.210 0.000 1.058 62 G CA 0.185 45.369 45.100 0.141 0.000 0.632 62 G HN 1.407 nan 8.290 nan 0.000 0.508 63 Q N 0.770 120.683 119.800 0.189 0.000 3.034 63 Q HA 0.474 4.814 4.340 0.000 0.000 0.249 63 Q C 0.590 176.760 176.000 0.284 0.000 1.282 63 Q CA 0.952 56.904 55.803 0.248 0.000 0.918 63 Q CB -0.173 28.643 28.738 0.130 0.000 1.772 63 Q HN 0.668 nan 8.270 nan 0.000 0.498 64 E N 0.317 120.683 120.200 0.277 0.000 2.571 64 E HA 0.021 4.371 4.350 0.000 0.000 0.222 64 E C -0.175 176.459 176.600 0.056 0.000 0.904 64 E CA 0.021 56.565 56.400 0.240 0.000 1.157 64 E CB 0.777 30.634 29.700 0.261 0.000 1.158 64 E HN 0.421 nan 8.360 nan 0.000 0.540 65 D N -0.026 120.287 120.400 -0.145 0.000 2.462 65 D HA 0.072 4.713 4.640 0.000 0.000 0.221 65 D C -0.725 175.129 176.300 -0.744 0.000 1.173 65 D CA 0.118 53.837 54.000 -0.469 0.000 0.831 65 D CB 0.267 40.698 40.800 -0.615 0.000 1.001 65 D HN 0.184 nan 8.370 nan 0.000 0.499 66 Y N 1.736 122.067 120.300 0.052 0.000 2.594 66 Y HA 0.111 4.661 4.550 0.000 0.000 0.338 66 Y C 1.223 177.156 175.900 0.055 0.000 1.019 66 Y CA -1.075 57.052 58.100 0.044 0.000 1.306 66 Y CB 1.005 39.488 38.460 0.037 0.000 1.094 66 Y HN -0.230 nan 8.280 nan 0.000 0.534 67 D N 1.080 121.556 120.400 0.127 0.000 2.127 67 D HA -0.228 4.412 4.640 0.000 0.000 0.190 67 D C 1.435 177.828 176.300 0.154 0.000 1.000 67 D CA 1.498 55.568 54.000 0.116 0.000 0.839 67 D CB 0.168 41.014 40.800 0.076 0.000 0.955 67 D HN 0.360 nan 8.370 nan 0.000 0.446 68 R N 0.099 120.683 120.500 0.141 0.000 2.275 68 R HA 0.220 4.560 4.340 0.000 0.000 0.199 68 R C 2.572 178.912 176.300 0.067 0.000 0.989 68 R CA -0.061 56.112 56.100 0.122 0.000 1.016 68 R CB -0.407 29.958 30.300 0.109 0.000 0.918 68 R HN 0.367 nan 8.270 nan 0.000 0.473 69 L N 0.237 121.505 121.223 0.074 0.000 2.179 69 L HA -0.017 4.324 4.340 0.000 0.000 0.208 69 L C 2.351 179.193 176.870 -0.046 0.000 1.096 69 L CA 0.963 55.813 54.840 0.017 0.000 0.779 69 L CB -0.218 41.855 42.059 0.024 0.000 0.922 69 L HN 0.099 nan 8.230 nan 0.000 0.443 70 R N 0.233 120.713 120.500 -0.033 0.000 2.081 70 R HA -0.140 4.200 4.340 0.000 0.000 0.235 70 R C -0.469 175.526 176.300 -0.507 0.000 1.131 70 R CA 1.070 57.056 56.100 -0.191 0.000 0.960 70 R CB -1.812 28.480 30.300 -0.013 0.000 0.856 70 R HN 0.281 nan 8.270 nan 0.000 0.436 71 P HA -0.190 nan 4.420 nan 0.000 0.219 71 P C 0.928 178.019 177.300 -0.347 0.000 1.145 71 P CA 1.380 64.119 63.100 -0.602 0.000 0.813 71 P CB -0.109 31.152 31.700 -0.731 0.000 0.771 72 L N -2.133 118.957 121.223 -0.221 0.000 2.313 72 L HA -0.028 4.312 4.340 0.000 0.000 0.214 72 L C 1.867 178.723 176.870 -0.023 0.000 1.119 72 L CA 1.072 55.859 54.840 -0.087 0.000 0.809 72 L CB -0.597 41.432 42.059 -0.050 0.000 0.933 72 L HN -0.053 nan 8.230 nan 0.000 0.449 73 S N -1.462 114.159 115.700 -0.132 0.000 2.558 73 S HA 0.025 4.495 4.470 0.000 0.000 0.217 73 S C 1.372 175.953 174.600 -0.032 0.000 0.975 73 S CA 0.114 58.364 58.200 0.083 0.000 0.912 73 S CB -0.016 63.195 63.200 0.018 0.000 0.776 73 S HN 0.334 nan 8.310 nan 0.000 0.526 74 Y N 1.315 121.612 120.300 -0.005 0.000 2.503 74 Y HA 0.261 4.811 4.550 0.000 0.000 0.278 74 Y C -1.988 173.875 175.900 -0.061 0.000 1.111 74 Y CA -1.744 56.325 58.100 -0.050 0.000 1.270 74 Y CB -1.723 36.711 38.460 -0.045 0.000 1.063 74 Y HN 0.140 nan 8.280 nan 0.000 0.548 75 P HA 0.012 nan 4.420 nan 0.000 0.269 75 P C 0.233 177.521 177.300 -0.019 0.000 1.215 75 P CA 0.528 63.662 63.100 0.057 0.000 0.780 75 P CB 0.413 32.150 31.700 0.060 0.000 0.898 76 D N -1.040 119.353 120.400 -0.010 0.000 2.911 76 D HA -0.130 4.510 4.640 0.000 0.000 0.227 76 D C -0.524 175.725 176.300 -0.085 0.000 1.164 76 D CA 1.181 55.157 54.000 -0.040 0.000 0.782 76 D CB -1.070 39.707 40.800 -0.039 0.000 1.094 76 D HN 0.333 nan 8.370 nan 0.000 0.425 77 T N 0.354 114.863 114.554 -0.075 0.000 2.889 77 T HA 0.218 4.568 4.350 0.000 0.000 0.291 77 T C 1.085 175.744 174.700 -0.068 0.000 0.995 77 T CA -0.366 61.671 62.100 -0.104 0.000 1.092 77 T CB 1.197 70.028 68.868 -0.061 0.000 0.954 77 T HN -0.032 nan 8.240 nan 0.000 0.506 78 D N 0.816 121.167 120.400 -0.082 0.000 2.474 78 D HA 0.280 4.920 4.640 0.000 0.000 0.213 78 D C 0.054 176.311 176.300 -0.071 0.000 1.120 78 D CA 0.194 54.155 54.000 -0.065 0.000 0.836 78 D CB 1.046 41.806 40.800 -0.067 0.000 1.019 78 D HN 0.276 nan 8.370 nan 0.000 0.507 79 V N 0.752 120.625 119.914 -0.069 0.000 3.036 79 V HA 0.350 4.470 4.120 0.000 0.000 0.288 79 V C -2.126 173.946 176.094 -0.036 0.000 1.407 79 V CA -0.719 61.538 62.300 -0.071 0.000 0.983 79 V CB 2.604 34.367 31.823 -0.099 0.000 1.128 79 V HN -0.071 nan 8.190 nan 0.000 0.439 80 I N 6.559 127.115 120.570 -0.024 0.000 2.468 80 I HA 0.396 4.566 4.170 0.000 0.000 0.285 80 I C -0.348 175.763 176.117 -0.010 0.000 1.039 80 I CA -0.488 60.813 61.300 0.002 0.000 1.074 80 I CB 1.987 39.993 38.000 0.011 0.000 1.228 80 I HN 0.468 nan 8.210 nan 0.000 0.436 81 L N 6.782 127.999 121.223 -0.010 0.000 2.480 81 L HA 0.312 4.652 4.340 0.000 0.000 0.243 81 L C 0.544 177.379 176.870 -0.059 0.000 1.315 81 L CA 0.020 54.833 54.840 -0.046 0.000 1.231 81 L CB -0.182 41.844 42.059 -0.056 0.000 1.444 81 L HN 0.627 nan 8.230 nan 0.000 0.409 82 M N 2.587 122.160 119.600 -0.044 0.000 2.248 82 M HA 0.226 4.706 4.480 0.000 0.000 0.345 82 M C -0.166 176.118 176.300 -0.027 0.000 1.243 82 M CA 0.270 55.527 55.300 -0.072 0.000 1.090 82 M CB 0.347 32.941 32.600 -0.010 0.000 1.683 82 M HN 0.702 nan 8.290 nan 0.000 0.450 83 C N 3.703 122.969 119.300 -0.055 0.000 3.318 83 C HA 0.936 5.396 4.460 0.000 0.000 0.322 83 C C -1.155 173.919 174.990 0.140 0.000 1.398 83 C CA -1.186 57.846 59.018 0.022 0.000 1.339 83 C CB 1.182 28.852 27.740 -0.118 0.000 1.668 83 C HN 0.988 nan 8.230 nan 0.000 0.462 84 F N -0.666 119.279 119.950 -0.008 0.000 2.645 84 F HA 0.798 5.325 4.527 0.000 0.000 0.310 84 F C -0.495 175.324 175.800 0.031 0.000 1.102 84 F CA -0.855 57.167 58.000 0.036 0.000 0.952 84 F CB 1.038 40.086 39.000 0.080 0.000 1.326 84 F HN 0.756 nan 8.300 nan 0.000 0.456 85 S N 1.882 117.631 115.700 0.081 0.000 2.537 85 S HA 0.411 4.881 4.470 0.000 0.000 0.275 85 S C 1.213 175.844 174.600 0.051 0.000 1.272 85 S CA -0.734 57.453 58.200 -0.023 0.000 1.050 85 S CB 0.429 63.657 63.200 0.048 0.000 0.961 85 S HN 0.608 nan 8.310 nan 0.000 0.496 86 I N 3.121 123.657 120.570 -0.057 0.000 2.286 86 I HA -0.103 4.068 4.170 0.000 0.000 0.248 86 I C 1.733 177.910 176.117 0.100 0.000 1.115 86 I CA 1.206 62.539 61.300 0.056 0.000 1.392 86 I CB -1.077 36.922 38.000 -0.001 0.000 1.065 86 I HN 0.706 nan 8.210 nan 0.000 0.418 87 D N -0.139 120.301 120.400 0.065 0.000 2.346 87 D HA -0.036 4.605 4.640 0.000 0.000 0.248 87 D C 0.463 176.812 176.300 0.081 0.000 1.173 87 D CA 0.191 54.231 54.000 0.066 0.000 0.878 87 D CB -0.157 40.673 40.800 0.050 0.000 0.919 87 D HN 0.096 nan 8.370 nan 0.000 0.513 88 S N 0.513 116.282 115.700 0.116 0.000 2.417 88 S HA 0.252 4.722 4.470 0.000 0.000 0.189 88 S C -2.346 172.340 174.600 0.144 0.000 1.005 88 S CA -0.875 57.394 58.200 0.116 0.000 1.116 88 S CB 1.310 64.580 63.200 0.116 0.000 1.343 88 S HN -0.171 nan 8.310 nan 0.000 0.406 89 P HA -0.029 nan 4.420 nan 0.000 0.225 89 P C 0.555 177.889 177.300 0.055 0.000 1.148 89 P CA 0.986 64.134 63.100 0.079 0.000 0.779 89 P CB 0.032 31.761 31.700 0.048 0.000 0.780 90 D N -0.290 120.149 120.400 0.065 0.000 2.263 90 D HA -0.114 4.526 4.640 0.000 0.000 0.208 90 D C 2.105 178.458 176.300 0.088 0.000 0.971 90 D CA 1.448 55.483 54.000 0.059 0.000 0.867 90 D CB -0.355 40.478 40.800 0.056 0.000 0.929 90 D HN 0.277 nan 8.370 nan 0.000 0.492 91 S N -0.348 115.435 115.700 0.138 0.000 2.446 91 S HA -0.011 4.459 4.470 0.000 0.000 0.225 91 S C 1.849 176.535 174.600 0.143 0.000 1.016 91 S CA -0.095 58.232 58.200 0.212 0.000 0.943 91 S CB -0.351 63.028 63.200 0.298 0.000 0.786 91 S HN 0.331 nan 8.310 nan 0.000 0.508 92 L N 1.048 122.264 121.223 -0.013 0.000 2.291 92 L HA 0.121 4.461 4.340 0.000 0.000 0.214 92 L C 2.407 179.172 176.870 -0.174 0.000 1.120 92 L CA 1.492 56.124 54.840 -0.348 0.000 0.799 92 L CB -0.250 41.597 42.059 -0.353 0.000 0.925 92 L HN 0.280 nan 8.230 nan 0.000 0.446 93 E N 0.355 120.523 120.200 -0.053 0.000 2.152 93 E HA -0.156 4.194 4.350 0.000 0.000 0.192 93 E C 1.505 178.097 176.600 -0.013 0.000 0.983 93 E CA 1.204 57.584 56.400 -0.034 0.000 0.818 93 E CB 0.019 29.711 29.700 -0.013 0.000 0.758 93 E HN 0.491 nan 8.360 nan 0.000 0.467 94 N N -0.047 118.676 118.700 0.038 0.000 2.353 94 N HA 0.012 4.752 4.740 0.000 0.000 0.185 94 N C 1.048 176.651 175.510 0.154 0.000 1.098 94 N CA 0.164 53.235 53.050 0.035 0.000 0.872 94 N CB 0.165 38.666 38.487 0.025 0.000 0.970 94 N HN 0.191 nan 8.380 nan 0.000 0.467 95 I N 1.580 122.261 120.570 0.184 0.000 2.179 95 I HA -0.109 4.061 4.170 0.000 0.000 0.242 95 I C -0.689 175.514 176.117 0.143 0.000 1.088 95 I CA 1.252 62.689 61.300 0.228 0.000 1.357 95 I CB -2.136 35.893 38.000 0.047 0.000 1.051 95 I HN 0.058 nan 8.210 nan 0.000 0.409 96 P HA 0.001 nan 4.420 nan 0.000 0.245 96 P C 1.322 178.625 177.300 0.005 0.000 1.203 96 P CA 0.942 64.056 63.100 0.024 0.000 0.792 96 P CB 0.571 32.264 31.700 -0.011 0.000 0.997 97 E N 0.818 121.009 120.200 -0.015 0.000 2.065 97 E HA -0.000 4.350 4.350 0.000 0.000 0.191 97 E C 2.061 178.600 176.600 -0.101 0.000 0.960 97 E CA 1.171 57.538 56.400 -0.056 0.000 0.824 97 E CB -0.217 29.442 29.700 -0.068 0.000 0.793 97 E HN -0.031 nan 8.360 nan 0.000 0.459 98 K N -1.572 118.712 120.400 -0.193 0.000 2.262 98 K HA 0.060 4.380 4.320 0.000 0.000 0.200 98 K C 1.914 178.346 176.600 -0.281 0.000 1.058 98 K CA 0.329 56.404 56.287 -0.354 0.000 0.974 98 K CB -0.076 32.023 32.500 -0.668 0.000 0.910 98 K HN 0.102 nan 8.250 nan 0.000 0.484 99 W N 0.850 122.181 121.300 0.052 0.000 2.463 99 W HA -0.039 4.621 4.660 0.000 0.000 0.316 99 W C 2.285 178.832 176.519 0.046 0.000 1.170 99 W CA 0.808 58.194 57.345 0.069 0.000 1.355 99 W CB -0.737 28.771 29.460 0.080 0.000 1.159 99 W HN -0.042 nan 8.180 nan 0.000 0.487 100 T N 1.109 115.821 114.554 0.264 0.000 2.624 100 T HA -0.217 4.133 4.350 0.000 0.000 0.268 100 T C -0.700 174.058 174.700 0.097 0.000 1.041 100 T CA 2.229 64.418 62.100 0.149 0.000 1.159 100 T CB -1.812 67.115 68.868 0.098 0.000 0.863 100 T HN -0.037 nan 8.240 nan 0.000 0.434 101 P HA -0.054 nan 4.420 nan 0.000 0.216 101 P C 1.430 178.747 177.300 0.029 0.000 1.150 101 P CA 1.091 64.206 63.100 0.024 0.000 0.837 101 P CB -0.020 31.673 31.700 -0.010 0.000 0.786 102 E N -0.378 119.863 120.200 0.069 0.000 2.072 102 E HA -0.120 4.230 4.350 0.000 0.000 0.191 102 E C 1.776 178.465 176.600 0.149 0.000 0.985 102 E CA 0.983 57.458 56.400 0.124 0.000 0.801 102 E CB -0.277 29.552 29.700 0.215 0.000 0.750 102 E HN -0.069 nan 8.360 nan 0.000 0.452 103 V N 1.515 121.497 119.914 0.112 0.000 2.244 103 V HA -0.238 3.883 4.120 0.000 0.000 0.244 103 V C 2.138 178.235 176.094 0.005 0.000 1.042 103 V CA 2.021 64.322 62.300 0.002 0.000 1.006 103 V CB -0.425 31.411 31.823 0.021 0.000 0.641 103 V HN 0.215 nan 8.190 nan 0.000 0.446 104 K N -0.849 119.569 120.400 0.029 0.000 2.519 104 K HA -0.184 4.136 4.320 0.000 0.000 0.196 104 K C 1.961 178.562 176.600 0.003 0.000 1.041 104 K CA 1.157 57.453 56.287 0.016 0.000 0.954 104 K CB -0.205 32.309 32.500 0.023 0.000 0.774 104 K HN 0.633 nan 8.250 nan 0.000 0.480 105 H N -0.597 118.403 119.070 -0.116 0.000 2.370 105 H HA 0.025 4.581 4.556 0.000 0.000 0.304 105 H C 1.266 176.459 175.328 -0.225 0.000 1.055 105 H CA 1.283 57.199 56.048 -0.220 0.000 1.373 105 H CB 0.144 29.679 29.762 -0.378 0.000 1.423 105 H HN 0.025 nan 8.280 nan 0.000 0.533 106 F N -0.406 119.550 119.950 0.011 0.000 2.558 106 F HA 0.131 4.658 4.527 0.000 0.000 0.298 106 F C 0.691 176.444 175.800 -0.078 0.000 1.119 106 F CA 0.250 58.234 58.000 -0.027 0.000 1.451 106 F CB 0.236 39.260 39.000 0.039 0.000 1.091 106 F HN 0.164 nan 8.300 nan 0.000 0.563 107 C N 1.425 120.749 119.300 0.040 0.000 3.445 107 C HA 0.373 4.833 4.460 0.000 0.000 0.213 107 C C -2.482 172.498 174.990 -0.016 0.000 1.319 107 C CA -1.863 57.157 59.018 0.004 0.000 1.402 107 C CB -0.599 27.126 27.740 -0.025 0.000 1.819 107 C HN -0.069 nan 8.230 nan 0.000 0.491 108 P HA 0.235 nan 4.420 nan 0.000 0.276 108 P C 0.528 177.821 177.300 -0.011 0.000 1.235 108 P CA 0.659 63.739 63.100 -0.032 0.000 0.772 108 P CB 0.381 32.047 31.700 -0.058 0.000 0.871 109 N N -1.185 117.515 118.700 0.000 0.000 2.815 109 N HA -0.132 4.609 4.740 0.000 0.000 0.247 109 N C -0.613 174.911 175.510 0.024 0.000 1.030 109 N CA 0.555 53.613 53.050 0.013 0.000 0.881 109 N CB -1.367 37.125 38.487 0.009 0.000 1.134 109 N HN 0.222 nan 8.380 nan 0.000 0.582 110 V N 2.804 122.728 119.914 0.017 0.000 2.407 110 V HA 0.311 4.431 4.120 0.000 0.000 0.278 110 V C -1.406 174.705 176.094 0.027 0.000 1.037 110 V CA -1.061 61.249 62.300 0.015 0.000 0.900 110 V CB 1.510 33.332 31.823 -0.002 0.000 0.983 110 V HN -0.010 nan 8.190 nan 0.000 0.459 111 P HA 0.293 nan 4.420 nan 0.000 0.270 111 P C -0.837 176.491 177.300 0.047 0.000 1.223 111 P CA 0.012 63.160 63.100 0.081 0.000 0.785 111 P CB 1.035 32.780 31.700 0.075 0.000 0.923 112 I N 1.336 121.963 120.570 0.095 0.000 2.533 112 I HA 0.348 4.518 4.170 0.000 0.000 0.290 112 I C -0.152 176.028 176.117 0.106 0.000 1.056 112 I CA -0.898 60.446 61.300 0.073 0.000 1.057 112 I CB 2.067 40.114 38.000 0.079 0.000 1.240 112 I HN 0.077 nan 8.210 nan 0.000 0.423 113 I N 6.482 127.084 120.570 0.053 0.000 2.354 113 I HA 0.264 4.435 4.170 0.000 0.000 0.286 113 I C -0.354 175.790 176.117 0.045 0.000 1.007 113 I CA -0.684 60.648 61.300 0.054 0.000 1.167 113 I CB 1.533 39.513 38.000 -0.032 0.000 1.320 113 I HN 0.346 nan 8.210 nan 0.000 0.458 114 L N 8.573 129.867 121.223 0.118 0.000 2.367 114 L HA 0.408 4.748 4.340 0.000 0.000 0.275 114 L C -0.383 176.510 176.870 0.038 0.000 1.129 114 L CA 0.345 55.294 54.840 0.182 0.000 0.839 114 L CB 1.114 43.403 42.059 0.383 0.000 1.133 114 L HN 0.317 nan 8.230 nan 0.000 0.453 115 V N 4.067 123.956 119.914 -0.043 0.000 2.709 115 V HA 0.652 4.772 4.120 0.000 0.000 0.308 115 V C 0.322 176.156 176.094 -0.433 0.000 1.062 115 V CA -0.483 61.650 62.300 -0.279 0.000 0.901 115 V CB 1.700 33.349 31.823 -0.290 0.000 1.003 115 V HN 0.891 nan 8.190 nan 0.000 0.425 116 G N 2.771 111.229 108.800 -0.571 0.000 2.468 116 G HA2 0.412 4.372 3.960 0.000 0.000 0.320 116 G HA3 0.412 4.372 3.960 0.000 0.000 0.320 116 G C -0.399 174.221 174.900 -0.467 0.000 1.137 116 G CA -0.469 44.187 45.100 -0.741 0.000 0.984 116 G HN 0.730 nan 8.290 nan 0.000 0.462 117 N N 1.373 119.817 118.700 -0.428 0.000 2.483 117 N HA 0.273 5.013 4.740 0.000 0.000 0.269 117 N C -0.217 175.191 175.510 -0.169 0.000 1.209 117 N CA -0.576 52.325 53.050 -0.249 0.000 0.969 117 N CB 0.841 39.213 38.487 -0.192 0.000 1.173 117 N HN 0.440 nan 8.380 nan 0.000 0.475 118 K N 0.419 120.752 120.400 -0.112 0.000 3.393 118 K HA -0.245 4.075 4.320 0.000 0.000 0.272 118 K C 0.608 177.172 176.600 -0.060 0.000 1.004 118 K CA 0.453 56.700 56.287 -0.067 0.000 0.764 118 K CB -1.015 31.462 32.500 -0.039 0.000 1.373 118 K HN 0.694 nan 8.250 nan 0.000 0.458 119 K N 0.240 120.597 120.400 -0.071 0.000 2.147 119 K HA -0.204 4.116 4.320 0.000 0.000 0.205 119 K C 1.436 178.018 176.600 -0.028 0.000 1.049 119 K CA 1.845 58.102 56.287 -0.049 0.000 0.936 119 K CB -0.046 32.420 32.500 -0.057 0.000 0.722 119 K HN 0.458 nan 8.250 nan 0.000 0.446 120 D N 1.555 121.935 120.400 -0.033 0.000 2.178 120 D HA -0.187 4.453 4.640 0.000 0.000 0.201 120 D C 1.665 177.957 176.300 -0.013 0.000 0.980 120 D CA 0.888 54.871 54.000 -0.027 0.000 0.842 120 D CB -0.206 40.570 40.800 -0.040 0.000 0.948 120 D HN 0.216 nan 8.370 nan 0.000 0.472 121 L N 0.406 121.624 121.223 -0.008 0.000 2.622 121 L HA 0.106 4.446 4.340 0.000 0.000 0.233 121 L C 2.488 179.370 176.870 0.020 0.000 1.156 121 L CA 0.443 55.290 54.840 0.011 0.000 0.866 121 L CB -0.877 41.193 42.059 0.018 0.000 0.980 121 L HN 0.046 nan 8.230 nan 0.000 0.448 122 R N -0.010 120.499 120.500 0.014 0.000 2.062 122 R HA -0.114 4.226 4.340 0.000 0.000 0.229 122 R C 1.736 178.048 176.300 0.020 0.000 1.128 122 R CA 1.751 57.864 56.100 0.022 0.000 0.960 122 R CB -0.043 30.270 30.300 0.021 0.000 0.855 122 R HN 0.454 nan 8.270 nan 0.000 0.432 123 N N 0.377 119.085 118.700 0.013 0.000 2.331 123 N HA -0.114 4.626 4.740 0.000 0.000 0.180 123 N C -0.045 175.475 175.510 0.017 0.000 1.019 123 N CA 0.312 53.369 53.050 0.012 0.000 0.881 123 N CB -0.039 38.451 38.487 0.005 0.000 0.972 123 N HN 0.151 nan 8.380 nan 0.000 0.435 124 D N 1.094 121.507 120.400 0.022 0.000 2.450 124 D HA -0.057 4.583 4.640 0.000 0.000 0.247 124 D C 0.850 177.182 176.300 0.053 0.000 1.162 124 D CA 0.016 54.038 54.000 0.036 0.000 0.879 124 D CB 0.774 41.600 40.800 0.043 0.000 1.163 124 D HN 0.340 nan 8.370 nan 0.000 0.472 125 E N 2.325 122.559 120.200 0.056 0.000 2.204 125 E HA -0.252 4.098 4.350 0.000 0.000 0.194 125 E C 1.481 178.122 176.600 0.069 0.000 0.989 125 E CA 1.058 57.489 56.400 0.051 0.000 0.824 125 E CB -0.301 29.425 29.700 0.043 0.000 0.756 125 E HN 0.662 nan 8.360 nan 0.000 0.477 126 H N 0.884 119.957 119.070 0.005 0.000 2.456 126 H HA -0.046 4.510 4.556 0.000 0.000 0.296 126 H C 1.813 177.147 175.328 0.010 0.000 1.079 126 H CA 2.116 58.169 56.048 0.007 0.000 1.322 126 H CB 0.133 29.898 29.762 0.006 0.000 1.388 126 H HN 0.375 nan 8.280 nan 0.000 0.538 127 T N -3.077 111.527 114.554 0.084 0.000 3.060 127 T HA 0.141 4.491 4.350 0.000 0.000 0.249 127 T C 1.908 176.613 174.700 0.009 0.000 1.079 127 T CA -0.154 61.971 62.100 0.041 0.000 1.013 127 T CB 0.171 69.084 68.868 0.074 0.000 0.975 127 T HN 0.235 nan 8.240 nan 0.000 0.518 128 R N 0.710 121.213 120.500 0.005 0.000 2.090 128 R HA 0.276 4.616 4.340 0.000 0.000 0.219 128 R C 2.733 179.023 176.300 -0.017 0.000 1.100 128 R CA 0.538 56.639 56.100 0.001 0.000 0.991 128 R CB 0.024 30.329 30.300 0.009 0.000 0.893 128 R HN 0.316 nan 8.270 nan 0.000 0.443 129 R N 0.397 120.874 120.500 -0.038 0.000 2.115 129 R HA -0.096 4.244 4.340 0.000 0.000 0.226 129 R C 2.066 178.325 176.300 -0.068 0.000 1.100 129 R CA 1.015 57.085 56.100 -0.051 0.000 0.980 129 R CB -0.053 30.209 30.300 -0.062 0.000 0.875 129 R HN 0.308 nan 8.270 nan 0.000 0.445 130 E N 1.152 121.293 120.200 -0.098 0.000 2.072 130 E HA -0.152 4.198 4.350 0.000 0.000 0.191 130 E C 1.861 178.439 176.600 -0.037 0.000 0.985 130 E CA 0.824 57.171 56.400 -0.087 0.000 0.801 130 E CB 0.100 29.732 29.700 -0.113 0.000 0.750 130 E HN 0.272 nan 8.360 nan 0.000 0.452 131 L N 0.272 121.483 121.223 -0.020 0.000 2.109 131 L HA -0.069 4.271 4.340 0.000 0.000 0.207 131 L C 2.609 179.478 176.870 -0.003 0.000 1.086 131 L CA 0.837 55.676 54.840 -0.001 0.000 0.760 131 L CB -0.336 41.730 42.059 0.011 0.000 0.910 131 L HN 0.190 nan 8.230 nan 0.000 0.437 132 A N 0.212 123.027 122.820 -0.008 0.000 2.024 132 A HA -0.231 4.089 4.320 0.000 0.000 0.220 132 A C 2.257 179.836 177.584 -0.007 0.000 1.164 132 A CA 1.613 53.646 52.037 -0.006 0.000 0.643 132 A CB -0.320 18.675 19.000 -0.009 0.000 0.806 132 A HN 0.336 nan 8.150 nan 0.000 0.451 133 K N -0.744 119.649 120.400 -0.012 0.000 2.032 133 K HA -0.050 4.270 4.320 0.000 0.000 0.209 133 K C 1.739 178.337 176.600 -0.004 0.000 1.048 133 K CA 1.687 57.968 56.287 -0.010 0.000 0.927 133 K CB -0.265 32.226 32.500 -0.014 0.000 0.712 133 K HN 0.457 nan 8.250 nan 0.000 0.441 134 M N 1.010 120.609 119.600 -0.002 0.000 2.686 134 M HA -0.011 4.469 4.480 0.000 0.000 0.246 134 M C -0.494 175.808 176.300 0.003 0.000 1.096 134 M CA 0.677 55.979 55.300 0.003 0.000 1.076 134 M CB 0.166 32.770 32.600 0.008 0.000 1.504 134 M HN 0.020 nan 8.290 nan 0.000 0.524 135 K N 1.322 121.723 120.400 0.002 0.000 3.150 135 K HA -0.180 4.140 4.320 0.000 0.000 0.267 135 K C -0.576 176.027 176.600 0.005 0.000 1.028 135 K CA 0.835 57.123 56.287 0.002 0.000 0.753 135 K CB -1.902 30.599 32.500 0.001 0.000 1.288 135 K HN 0.576 nan 8.250 nan 0.000 0.473 136 Q N -0.385 119.420 119.800 0.008 0.000 3.022 136 Q HA 0.601 4.942 4.340 0.000 0.000 0.313 136 Q C -0.523 175.486 176.000 0.015 0.000 1.018 136 Q CA -1.076 54.735 55.803 0.012 0.000 0.799 136 Q CB 2.078 30.827 28.738 0.018 0.000 1.498 136 Q HN 0.356 nan 8.270 nan 0.000 0.494 137 E N -1.028 119.185 120.200 0.022 0.000 2.401 137 E HA 0.457 4.808 4.350 0.000 0.000 0.280 137 E C -2.891 173.732 176.600 0.039 0.000 1.039 137 E CA -2.151 54.264 56.400 0.025 0.000 0.814 137 E CB 1.188 30.900 29.700 0.020 0.000 1.275 137 E HN 0.145 nan 8.360 nan 0.000 0.448 138 P HA 0.014 nan 4.420 nan 0.000 0.265 138 P C -0.410 176.933 177.300 0.073 0.000 1.193 138 P CA -0.300 62.837 63.100 0.060 0.000 0.765 138 P CB 0.475 32.205 31.700 0.050 0.000 0.823 139 V N 4.897 124.876 119.914 0.109 0.000 2.450 139 V HA -0.033 4.087 4.120 0.000 0.000 0.281 139 V C 1.081 177.249 176.094 0.123 0.000 1.019 139 V CA 0.295 62.672 62.300 0.128 0.000 1.062 139 V CB -0.602 31.358 31.823 0.228 0.000 0.979 139 V HN 0.496 nan 8.190 nan 0.000 0.477 140 K N 6.653 127.103 120.400 0.083 0.000 2.180 140 K HA 0.180 4.500 4.320 0.000 0.000 0.251 140 K C -1.496 175.159 176.600 0.093 0.000 1.014 140 K CA -1.173 55.157 56.287 0.072 0.000 0.913 140 K CB 0.312 32.837 32.500 0.041 0.000 1.008 140 K HN 0.321 nan 8.250 nan 0.000 0.490 141 P HA -0.108 nan 4.420 nan 0.000 0.219 141 P C 0.181 177.490 177.300 0.016 0.000 1.150 141 P CA 1.137 64.314 63.100 0.127 0.000 0.814 141 P CB 0.260 32.044 31.700 0.141 0.000 0.787 142 E N -0.618 119.585 120.200 0.004 0.000 2.516 142 E HA -0.098 4.252 4.350 0.000 0.000 0.199 142 E C 1.445 178.010 176.600 -0.058 0.000 1.069 142 E CA 0.577 56.958 56.400 -0.033 0.000 0.876 142 E CB -0.440 29.251 29.700 -0.014 0.000 0.843 142 E HN 0.438 nan 8.360 nan 0.000 0.530 143 E N -1.466 118.701 120.200 -0.055 0.000 2.244 143 E HA 0.077 4.427 4.350 0.000 0.000 0.196 143 E C 2.022 178.534 176.600 -0.146 0.000 0.939 143 E CA 0.521 56.877 56.400 -0.074 0.000 0.884 143 E CB 0.129 29.811 29.700 -0.030 0.000 0.850 143 E HN 0.275 nan 8.360 nan 0.000 0.481 144 G N 1.597 110.289 108.800 -0.181 0.000 2.408 144 G HA2 -0.238 3.722 3.960 0.000 0.000 0.217 144 G HA3 -0.238 3.722 3.960 0.000 0.000 0.217 144 G C 1.584 175.974 174.900 -0.851 0.000 1.150 144 G CA 0.326 45.193 45.100 -0.389 0.000 0.776 144 G HN 0.029 nan 8.290 nan 0.000 0.542 145 R N 0.484 120.501 120.500 -0.805 0.000 2.081 145 R HA -0.028 4.312 4.340 0.000 0.000 0.235 145 R C 2.206 178.345 176.300 -0.268 0.000 1.131 145 R CA 1.544 57.321 56.100 -0.540 0.000 0.960 145 R CB -0.314 29.829 30.300 -0.261 0.000 0.856 145 R HN 0.228 nan 8.270 nan 0.000 0.436 146 D N 0.202 120.481 120.400 -0.202 0.000 2.178 146 D HA -0.171 4.469 4.640 0.000 0.000 0.201 146 D C 1.655 177.885 176.300 -0.117 0.000 0.980 146 D CA 1.051 54.976 54.000 -0.125 0.000 0.842 146 D CB -0.052 40.689 40.800 -0.098 0.000 0.948 146 D HN 0.061 nan 8.370 nan 0.000 0.472 147 M N 0.611 120.119 119.600 -0.155 0.000 2.156 147 M HA 0.063 4.543 4.480 0.000 0.000 0.264 147 M C 1.874 178.131 176.300 -0.071 0.000 1.067 147 M CA 1.236 56.463 55.300 -0.122 0.000 1.131 147 M CB -0.414 32.081 32.600 -0.175 0.000 1.368 147 M HN -0.022 nan 8.290 nan 0.000 0.416 148 A N 0.245 123.019 122.820 -0.077 0.000 1.877 148 A HA -0.218 4.102 4.320 0.000 0.000 0.216 148 A C 1.973 179.561 177.584 0.007 0.000 1.186 148 A CA 2.291 54.338 52.037 0.017 0.000 0.620 148 A CB -1.355 17.688 19.000 0.071 0.000 0.822 148 A HN 0.758 nan 8.150 nan 0.000 0.443 149 N N -0.997 117.686 118.700 -0.028 0.000 2.043 149 N HA -0.211 4.529 4.740 0.000 0.000 0.193 149 N C 2.110 177.609 175.510 -0.018 0.000 1.037 149 N CA 1.313 54.349 53.050 -0.023 0.000 0.851 149 N CB -0.237 38.228 38.487 -0.037 0.000 1.027 149 N HN 0.489 nan 8.380 nan 0.000 0.422 150 R N 1.498 121.981 120.500 -0.028 0.000 2.096 150 R HA -0.163 4.177 4.340 0.000 0.000 0.240 150 R C 2.283 178.578 176.300 -0.009 0.000 1.139 150 R CA 1.658 57.744 56.100 -0.023 0.000 0.952 150 R CB -0.350 29.929 30.300 -0.035 0.000 0.854 150 R HN 0.438 nan 8.270 nan 0.000 0.436 151 I N -3.415 117.156 120.570 0.002 0.000 2.716 151 I HA 0.253 4.423 4.170 0.000 0.000 0.259 151 I C 0.697 176.831 176.117 0.028 0.000 1.172 151 I CA 0.857 62.169 61.300 0.020 0.000 1.478 151 I CB 0.192 38.214 38.000 0.037 0.000 1.104 151 I HN 0.279 nan 8.210 nan 0.000 0.439 152 G N 2.116 110.932 108.800 0.027 0.000 2.638 152 G HA2 0.028 3.988 3.960 0.000 0.000 0.269 152 G HA3 0.028 3.988 3.960 0.000 0.000 0.269 152 G C -0.012 174.921 174.900 0.054 0.000 1.141 152 G CA -0.103 45.014 45.100 0.028 0.000 1.081 152 G HN 0.891 nan 8.290 nan 0.000 0.527 153 A N 0.178 123.041 122.820 0.073 0.000 2.286 153 A HA 0.818 5.138 4.320 0.000 0.000 0.286 153 A C 1.029 178.694 177.584 0.134 0.000 1.097 153 A CA 0.282 52.391 52.037 0.120 0.000 0.821 153 A CB 0.666 19.753 19.000 0.145 0.000 1.076 153 A HN 1.212 nan 8.150 nan 0.000 0.490 154 F N 1.102 121.069 119.950 0.029 0.000 2.134 154 F HA 0.216 4.743 4.527 0.000 0.000 0.299 154 F C 1.180 176.995 175.800 0.025 0.000 1.097 154 F CA 1.969 59.981 58.000 0.019 0.000 1.264 154 F CB 0.107 39.112 39.000 0.009 0.000 1.001 154 F HN 0.742 nan 8.300 nan 0.000 0.479 155 G N -1.744 107.210 108.800 0.256 0.000 2.658 155 G HA2 0.269 4.229 3.960 0.000 0.000 0.301 155 G HA3 0.269 4.229 3.960 0.000 0.000 0.301 155 G C -2.334 172.673 174.900 0.178 0.000 1.481 155 G CA -0.689 44.516 45.100 0.174 0.000 0.931 155 G HN 0.056 nan 8.290 nan 0.000 0.573 156 Y N 3.706 124.034 120.300 0.047 0.000 2.316 156 Y HA 0.780 5.330 4.550 0.000 0.000 0.331 156 Y C 0.028 175.935 175.900 0.012 0.000 1.083 156 Y CA -0.654 57.471 58.100 0.041 0.000 1.206 156 Y CB 0.906 39.397 38.460 0.051 0.000 1.195 156 Y HN 0.443 nan 8.280 nan 0.000 0.497 157 M N 4.705 123.913 119.600 -0.653 0.000 2.658 157 M HA 0.422 4.902 4.480 0.000 0.000 0.295 157 M C -1.285 174.574 176.300 -0.735 0.000 1.248 157 M CA -0.703 54.259 55.300 -0.563 0.000 0.843 157 M CB 2.593 35.001 32.600 -0.321 0.000 1.749 157 M HN 0.703 nan 8.290 nan 0.000 0.464 158 E N 0.410 120.333 120.200 -0.462 0.000 2.367 158 E HA 0.702 5.053 4.350 0.000 0.000 0.273 158 E C -1.393 175.062 176.600 -0.241 0.000 0.903 158 E CA -0.672 55.513 56.400 -0.359 0.000 0.764 158 E CB 2.927 32.473 29.700 -0.256 0.000 1.252 158 E HN 0.926 nan 8.360 nan 0.000 0.446 159 C N -0.566 118.606 119.300 -0.214 0.000 3.272 159 C HA 0.882 5.342 4.460 0.000 0.000 0.363 159 C C -0.960 173.955 174.990 -0.125 0.000 1.514 159 C CA -0.810 58.114 59.018 -0.158 0.000 1.185 159 C CB 1.336 28.969 27.740 -0.179 0.000 1.716 159 C HN 0.624 nan 8.230 nan 0.000 0.440 160 S N -1.007 114.642 115.700 -0.086 0.000 2.543 160 S HA 0.657 5.127 4.470 0.000 0.000 0.271 160 S C 0.439 175.023 174.600 -0.026 0.000 1.148 160 S CA 0.360 58.524 58.200 -0.061 0.000 0.914 160 S CB 1.612 64.779 63.200 -0.054 0.000 1.096 160 S HN 2.201 nan 8.310 nan 0.000 0.471 161 A N 4.308 127.127 122.820 -0.002 0.000 2.015 161 A HA 0.062 4.383 4.320 0.000 0.000 0.219 161 A C 1.857 179.507 177.584 0.110 0.000 1.163 161 A CA 1.105 53.177 52.037 0.058 0.000 0.646 161 A CB -0.296 18.745 19.000 0.068 0.000 0.806 161 A HN 0.826 nan 8.150 nan 0.000 0.448 162 K N -0.596 119.817 120.400 0.022 0.000 2.044 162 K HA -0.079 4.241 4.320 0.000 0.000 0.204 162 K C 2.270 178.806 176.600 -0.106 0.000 1.049 162 K CA 1.699 57.913 56.287 -0.121 0.000 0.945 162 K CB -0.346 32.033 32.500 -0.202 0.000 0.724 162 K HN 0.672 nan 8.250 nan 0.000 0.440 163 T N -0.963 113.553 114.554 -0.063 0.000 2.904 163 T HA -0.034 4.317 4.350 0.000 0.000 0.267 163 T C 0.757 175.447 174.700 -0.016 0.000 1.059 163 T CA 0.751 62.822 62.100 -0.048 0.000 1.137 163 T CB -0.142 68.700 68.868 -0.043 0.000 0.879 163 T HN 0.200 nan 8.240 nan 0.000 0.467 164 K N 0.476 120.879 120.400 0.006 0.000 3.446 164 K HA -0.168 4.152 4.320 0.000 0.000 0.312 164 K C -0.548 176.058 176.600 0.011 0.000 1.329 164 K CA 0.964 57.269 56.287 0.029 0.000 0.935 164 K CB -2.016 30.513 32.500 0.048 0.000 1.281 164 K HN 0.578 nan 8.250 nan 0.000 0.457 165 D N 0.364 120.755 120.400 -0.014 0.000 2.277 165 D HA 0.382 5.022 4.640 0.000 0.000 0.249 165 D C 1.217 177.489 176.300 -0.048 0.000 1.134 165 D CA 1.494 55.479 54.000 -0.025 0.000 0.863 165 D CB 0.830 41.611 40.800 -0.031 0.000 1.143 165 D HN 0.302 nan 8.370 nan 0.000 0.458 166 G N 2.241 111.011 108.800 -0.050 0.000 2.189 166 G HA2 -0.316 3.644 3.960 0.000 0.000 0.267 166 G HA3 -0.316 3.644 3.960 0.000 0.000 0.267 166 G C 1.163 175.994 174.900 -0.115 0.000 0.975 166 G CA 0.464 45.512 45.100 -0.086 0.000 0.644 166 G HN 0.489 nan 8.290 nan 0.000 0.537 167 V N 0.970 120.845 119.914 -0.065 0.000 2.255 167 V HA -0.127 3.993 4.120 0.000 0.000 0.243 167 V C 2.801 178.892 176.094 -0.006 0.000 1.038 167 V CA 2.791 65.064 62.300 -0.045 0.000 1.008 167 V CB -0.488 31.379 31.823 0.073 0.000 0.645 167 V HN 0.584 nan 8.190 nan 0.000 0.449 168 R N 1.110 121.645 120.500 0.058 0.000 2.096 168 R HA -0.223 4.118 4.340 0.000 0.000 0.240 168 R C 1.984 178.266 176.300 -0.031 0.000 1.139 168 R CA 2.219 58.351 56.100 0.053 0.000 0.952 168 R CB -0.658 29.691 30.300 0.082 0.000 0.854 168 R HN 0.518 nan 8.270 nan 0.000 0.436 169 E N -0.538 119.630 120.200 -0.054 0.000 2.204 169 E HA -0.080 4.270 4.350 0.000 0.000 0.194 169 E C 1.837 178.357 176.600 -0.133 0.000 0.989 169 E CA 1.236 57.593 56.400 -0.072 0.000 0.824 169 E CB 0.059 29.724 29.700 -0.060 0.000 0.756 169 E HN 0.172 nan 8.360 nan 0.000 0.477 170 V N -0.014 119.760 119.914 -0.234 0.000 2.379 170 V HA -0.196 3.924 4.120 0.000 0.000 0.245 170 V C 1.566 177.413 176.094 -0.412 0.000 1.044 170 V CA 1.460 63.541 62.300 -0.365 0.000 1.036 170 V CB -0.392 31.109 31.823 -0.536 0.000 0.664 170 V HN 0.237 nan 8.190 nan 0.000 0.453 171 F N 0.440 120.216 119.950 -0.291 0.000 2.259 171 F HA -0.057 4.470 4.527 0.000 0.000 0.298 171 F C 2.397 178.037 175.800 -0.267 0.000 1.088 171 F CA 1.418 59.189 58.000 -0.381 0.000 1.358 171 F CB -0.477 38.023 39.000 -0.833 0.000 1.040 171 F HN 0.167 nan 8.300 nan 0.000 0.505 172 E N 0.203 120.375 120.200 -0.048 0.000 2.160 172 E HA -0.274 4.077 4.350 0.000 0.000 0.195 172 E C 2.228 178.811 176.600 -0.028 0.000 0.991 172 E CA 1.351 57.737 56.400 -0.024 0.000 0.810 172 E CB -0.155 29.537 29.700 -0.013 0.000 0.742 172 E HN 0.441 nan 8.360 nan 0.000 0.466 173 M N -0.505 119.062 119.600 -0.056 0.000 2.236 173 M HA -0.000 4.480 4.480 0.000 0.000 0.266 173 M C 2.087 178.319 176.300 -0.114 0.000 1.070 173 M CA 1.523 56.798 55.300 -0.041 0.000 1.137 173 M CB 0.101 32.681 32.600 -0.034 0.000 1.378 173 M HN 0.136 nan 8.290 nan 0.000 0.426 174 A N -0.250 122.496 122.820 -0.124 0.000 2.019 174 A HA -0.098 4.222 4.320 0.000 0.000 0.219 174 A C 2.002 179.523 177.584 -0.104 0.000 1.164 174 A CA 2.085 54.049 52.037 -0.122 0.000 0.644 174 A CB -1.070 17.910 19.000 -0.034 0.000 0.805 174 A HN 0.603 nan 8.150 nan 0.000 0.449 175 T N -1.096 113.423 114.554 -0.058 0.000 2.814 175 T HA -0.044 4.306 4.350 0.000 0.000 0.254 175 T C 2.052 176.707 174.700 -0.076 0.000 1.037 175 T CA 1.088 63.165 62.100 -0.039 0.000 1.143 175 T CB -0.194 68.678 68.868 0.007 0.000 0.866 175 T HN 0.483 nan 8.240 nan 0.000 0.431 176 R N 0.917 121.376 120.500 -0.068 0.000 2.152 176 R HA 0.033 4.373 4.340 0.000 0.000 0.232 176 R C 2.441 178.649 176.300 -0.152 0.000 1.117 176 R CA 1.061 57.136 56.100 -0.041 0.000 0.981 176 R CB -0.299 30.023 30.300 0.036 0.000 0.870 176 R HN 0.388 nan 8.270 nan 0.000 0.451 177 A N 0.362 122.913 122.820 -0.448 0.000 1.929 177 A HA 0.003 4.323 4.320 0.000 0.000 0.216 177 A C 2.211 179.479 177.584 -0.526 0.000 1.176 177 A CA 1.241 52.620 52.037 -1.097 0.000 0.628 177 A CB -0.424 17.718 19.000 -1.431 0.000 0.816 177 A HN 0.433 nan 8.150 nan 0.000 0.444 178 A N -0.149 122.499 122.820 -0.287 0.000 2.121 178 A HA 0.052 4.372 4.320 0.000 0.000 0.218 178 A C 2.019 179.548 177.584 -0.091 0.000 1.154 178 A CA 1.187 53.132 52.037 -0.153 0.000 0.679 178 A CB -0.537 18.406 19.000 -0.094 0.000 0.795 178 A HN 0.494 nan 8.150 nan 0.000 0.458 179 L N -1.637 119.540 121.223 -0.076 0.000 2.072 179 L HA -0.082 4.258 4.340 0.000 0.000 0.205 179 L C 1.421 178.295 176.870 0.007 0.000 1.079 179 L CA 0.868 55.696 54.840 -0.020 0.000 0.752 179 L CB -0.460 41.602 42.059 0.005 0.000 0.906 179 L HN 0.457 nan 8.230 nan 0.000 0.436 180 Q N 0.000 119.814 119.800 0.023 0.000 2.315 180 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 180 Q CA 0.000 55.865 55.803 0.104 0.000 1.022 180 Q CB 0.000 28.863 28.738 0.209 0.000 1.108 180 Q HN 0.000 nan 8.270 nan 0.000 0.481