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 3p2l_1_A DATA FIRST_RESID 5 DATA SEQUENCE NLVPTVIEKX XXXXRAFDIY SRLLKERIVF LNGEVNDHSA NLVIAQLLFL DATA SEQUENCE ESEDPDKDIY FYINSPGGXV TAGXGVYDTX QFIKPDVSTI CIGLAASXGS DATA SEQUENCE LLLAGGAKGK RYSLPSSQIX IHQPLGGFRG QASDIEIHAK NILRIKDRLN DATA SEQUENCE KVLAHHTGQD LETIVKDTDR DNFXXADEAK AYGLIDHVIE SREA 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 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.520 175.510 0.017 0.000 1.280 5 N CA 0.000 53.058 53.050 0.014 0.000 0.885 5 N CB 0.000 38.492 38.487 0.009 0.000 1.341 6 L N 0.626 121.862 121.223 0.021 0.000 2.475 6 L HA 0.740 5.079 4.340 -0.001 0.000 0.253 6 L C 0.369 177.243 176.870 0.006 0.000 1.198 6 L CA -0.820 54.035 54.840 0.025 0.000 0.814 6 L CB 0.400 42.477 42.059 0.030 0.000 1.134 6 L HN 0.131 nan 8.230 nan 0.000 0.478 7 V N -2.384 117.526 119.914 -0.007 0.000 3.178 7 V HA 0.496 4.615 4.120 -0.001 0.000 0.302 7 V C -2.722 173.307 176.094 -0.110 0.000 1.262 7 V CA -1.953 60.321 62.300 -0.043 0.000 1.030 7 V CB 1.432 33.233 31.823 -0.036 0.000 1.074 7 V HN 0.539 nan 8.190 nan 0.000 0.438 8 P HA 0.470 nan 4.420 nan 0.000 0.274 8 P C -0.567 176.698 177.300 -0.058 0.000 1.231 8 P CA 0.035 63.092 63.100 -0.073 0.000 0.790 8 P CB 0.593 32.248 31.700 -0.075 0.000 0.951 9 T N -1.586 112.957 114.554 -0.019 0.000 2.847 9 T HA 0.478 4.828 4.350 -0.001 0.000 0.291 9 T C -0.463 174.265 174.700 0.048 0.000 0.998 9 T CA -0.719 61.388 62.100 0.012 0.000 0.967 9 T CB 0.229 69.106 68.868 0.016 0.000 0.954 9 T HN 0.017 nan 8.240 nan 0.000 0.441 10 V N 4.518 124.492 119.914 0.100 0.000 2.407 10 V HA 0.445 4.564 4.120 -0.001 0.000 0.278 10 V C 0.609 176.792 176.094 0.149 0.000 1.037 10 V CA -0.895 61.480 62.300 0.125 0.000 0.900 10 V CB 0.680 32.609 31.823 0.176 0.000 0.983 10 V HN 0.896 nan 8.190 nan 0.000 0.459 11 I N 3.463 124.085 120.570 0.087 0.000 3.276 11 I HA 0.258 4.427 4.170 -0.001 0.000 0.306 11 I C 1.003 177.149 176.117 0.047 0.000 1.060 11 I CA -0.161 61.184 61.300 0.074 0.000 1.133 11 I CB 0.899 38.925 38.000 0.044 0.000 1.473 11 I HN 0.903 nan 8.210 nan 0.000 0.649 12 E N 3.132 123.351 120.200 0.031 0.000 2.376 12 E HA 0.225 4.575 4.350 -0.001 0.000 0.266 12 E C -1.244 175.347 176.600 -0.015 0.000 1.009 12 E CA -0.432 55.965 56.400 -0.005 0.000 0.902 12 E CB 0.400 30.102 29.700 0.002 0.000 0.972 12 E HN 0.477 nan 8.360 nan 0.000 0.439 20 A N 0.721 123.586 122.820 0.076 0.000 2.594 20 A HA 0.714 5.034 4.320 -0.001 0.000 0.291 20 A C -1.895 175.790 177.584 0.169 0.000 1.105 20 A CA -0.477 51.623 52.037 0.105 0.000 0.694 20 A CB 1.295 20.337 19.000 0.071 0.000 1.291 20 A HN 0.097 nan 8.150 nan 0.000 0.410 21 F N 2.849 122.807 119.950 0.013 0.000 2.308 21 F HA 0.384 4.911 4.527 -0.000 0.000 0.370 21 F C -0.013 175.795 175.800 0.013 0.000 1.100 21 F CA -1.036 56.974 58.000 0.017 0.000 1.108 21 F CB 0.532 39.541 39.000 0.015 0.000 1.293 21 F HN 0.664 nan 8.300 nan 0.000 0.478 22 D N 3.790 124.000 120.400 -0.318 0.000 2.487 22 D HA 0.087 4.727 4.640 -0.001 0.000 0.262 22 D C 1.320 177.396 176.300 -0.374 0.000 1.130 22 D CA -0.497 53.359 54.000 -0.240 0.000 1.038 22 D CB 1.031 41.767 40.800 -0.108 0.000 1.142 22 D HN 0.448 nan 8.370 nan 0.000 0.575 23 I N -0.427 119.944 120.570 -0.331 0.000 2.286 23 I HA -0.253 3.917 4.170 -0.001 0.000 0.248 23 I C 1.717 177.611 176.117 -0.372 0.000 1.115 23 I CA 1.282 62.353 61.300 -0.381 0.000 1.392 23 I CB -0.404 37.314 38.000 -0.469 0.000 1.065 23 I HN 0.329 nan 8.210 nan 0.000 0.418 24 Y N 0.231 120.434 120.300 -0.162 0.000 2.242 24 Y HA -0.149 4.400 4.550 -0.002 0.000 0.291 24 Y C 2.804 178.651 175.900 -0.088 0.000 1.137 24 Y CA 1.474 59.529 58.100 -0.075 0.000 1.181 24 Y CB -1.169 37.259 38.460 -0.053 0.000 0.989 24 Y HN 0.128 nan 8.280 nan 0.000 0.527 25 S N -0.269 115.351 115.700 -0.133 0.000 2.383 25 S HA -0.188 4.281 4.470 -0.001 0.000 0.227 25 S C 2.051 176.456 174.600 -0.326 0.000 1.026 25 S CA 1.305 59.336 58.200 -0.282 0.000 0.981 25 S CB -0.249 62.592 63.200 -0.599 0.000 0.818 25 S HN 0.268 nan 8.310 nan 0.000 0.472 26 R N 1.936 122.108 120.500 -0.546 0.000 2.070 26 R HA 0.062 4.401 4.340 -0.001 0.000 0.233 26 R C 1.997 178.343 176.300 0.077 0.000 1.137 26 R CA 1.525 57.547 56.100 -0.129 0.000 0.945 26 R CB -1.085 29.149 30.300 -0.110 0.000 0.845 26 R HN 0.402 nan 8.270 nan 0.000 0.430 27 L N 0.358 121.624 121.223 0.072 0.000 2.191 27 L HA -0.127 4.212 4.340 -0.001 0.000 0.212 27 L C 2.248 179.251 176.870 0.222 0.000 1.103 27 L CA 0.695 55.642 54.840 0.180 0.000 0.769 27 L CB -0.528 41.700 42.059 0.282 0.000 0.908 27 L HN 0.240 nan 8.230 nan 0.000 0.438 28 L N 0.317 121.671 121.223 0.218 0.000 2.141 28 L HA -0.182 4.157 4.340 -0.001 0.000 0.209 28 L C 2.478 179.506 176.870 0.262 0.000 1.094 28 L CA 1.622 56.610 54.840 0.247 0.000 0.763 28 L CB -0.530 41.670 42.059 0.234 0.000 0.908 28 L HN 0.095 nan 8.230 nan 0.000 0.437 29 K N -0.123 120.432 120.400 0.258 0.000 2.218 29 K HA -0.203 4.117 4.320 -0.001 0.000 0.205 29 K C 1.161 177.872 176.600 0.184 0.000 1.046 29 K CA 1.822 58.258 56.287 0.249 0.000 0.933 29 K CB -0.026 32.641 32.500 0.277 0.000 0.728 29 K HN 0.504 nan 8.250 nan 0.000 0.454 30 E N 0.098 120.406 120.200 0.180 0.000 2.394 30 E HA 0.095 4.444 4.350 -0.001 0.000 0.191 30 E C -0.663 176.056 176.600 0.197 0.000 1.044 30 E CA -0.174 56.324 56.400 0.164 0.000 0.939 30 E CB 0.314 30.103 29.700 0.149 0.000 1.089 30 E HN 0.194 nan 8.360 nan 0.000 0.456 31 R N 0.065 120.670 120.500 0.175 0.000 3.770 31 R HA -0.193 4.147 4.340 -0.001 0.000 0.305 31 R C -0.433 175.988 176.300 0.201 0.000 1.184 31 R CA 0.558 56.743 56.100 0.142 0.000 0.823 31 R CB -2.237 28.106 30.300 0.073 0.000 1.285 31 R HN 0.256 nan 8.270 nan 0.000 0.499 32 I N 1.113 121.824 120.570 0.236 0.000 2.321 32 I HA 0.280 4.449 4.170 -0.001 0.000 0.291 32 I C 0.412 176.637 176.117 0.180 0.000 0.998 32 I CA -0.814 60.626 61.300 0.234 0.000 1.227 32 I CB 1.643 39.802 38.000 0.265 0.000 1.368 32 I HN -0.200 nan 8.210 nan 0.000 0.466 33 V N 6.674 126.654 119.914 0.109 0.000 2.628 33 V HA 0.460 4.579 4.120 -0.001 0.000 0.306 33 V C -0.610 175.558 176.094 0.123 0.000 1.045 33 V CA -0.715 61.671 62.300 0.143 0.000 0.905 33 V CB 1.881 33.727 31.823 0.038 0.000 0.997 33 V HN 0.354 nan 8.190 nan 0.000 0.436 34 F N 3.957 124.100 119.950 0.321 0.000 2.444 34 F HA 0.621 5.147 4.527 -0.001 0.000 0.342 34 F C -0.259 175.700 175.800 0.266 0.000 1.121 34 F CA -0.652 57.522 58.000 0.290 0.000 0.997 34 F CB 1.811 40.888 39.000 0.130 0.000 1.130 34 F HN 0.301 nan 8.300 nan 0.000 0.454 35 L N 4.639 126.127 121.223 0.441 0.000 2.262 35 L HA 0.505 4.845 4.340 -0.001 0.000 0.288 35 L C -1.005 175.972 176.870 0.178 0.000 1.035 35 L CA -0.299 54.710 54.840 0.281 0.000 0.820 35 L CB 0.532 42.730 42.059 0.232 0.000 1.204 35 L HN 0.588 nan 8.230 nan 0.000 0.424 36 N N 3.836 122.616 118.700 0.133 0.000 2.399 36 N HA 0.791 5.531 4.740 -0.001 0.000 0.284 36 N C -0.112 175.435 175.510 0.061 0.000 1.025 36 N CA 0.716 53.821 53.050 0.093 0.000 0.885 36 N CB 1.630 40.149 38.487 0.052 0.000 1.339 36 N HN 1.011 nan 8.380 nan 0.000 0.487 37 G N 2.223 111.057 108.800 0.056 0.000 2.660 37 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.215 37 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.215 37 G C -0.808 174.124 174.900 0.052 0.000 1.345 37 G CA -0.189 44.940 45.100 0.048 0.000 0.877 37 G HN 0.897 nan 8.290 nan 0.000 0.549 38 E N -0.951 119.279 120.200 0.051 0.000 2.413 38 E HA 0.378 4.727 4.350 -0.001 0.000 0.263 38 E C 0.144 176.783 176.600 0.065 0.000 1.015 38 E CA -0.520 55.912 56.400 0.053 0.000 0.916 38 E CB 1.049 30.779 29.700 0.050 0.000 0.947 38 E HN 0.629 nan 8.360 nan 0.000 0.440 39 V N 4.355 124.308 119.914 0.065 0.000 2.405 39 V HA 0.105 4.224 4.120 -0.001 0.000 0.264 39 V C -0.128 176.007 176.094 0.070 0.000 1.048 39 V CA -0.138 62.206 62.300 0.073 0.000 0.966 39 V CB -0.723 31.144 31.823 0.074 0.000 1.015 39 V HN 0.826 nan 8.190 nan 0.000 0.477 40 N N 2.578 121.324 118.700 0.077 0.000 3.038 40 N HA 0.385 5.124 4.740 -0.001 0.000 0.307 40 N C 0.380 175.937 175.510 0.078 0.000 1.441 40 N CA -0.910 52.186 53.050 0.076 0.000 0.772 40 N CB 0.603 39.139 38.487 0.081 0.000 1.651 40 N HN 0.119 nan 8.380 nan 0.000 0.593 41 D N -1.128 119.318 120.400 0.077 0.000 2.133 41 D HA -0.205 4.435 4.640 -0.001 0.000 0.195 41 D C 1.369 177.718 176.300 0.081 0.000 0.997 41 D CA 1.732 55.774 54.000 0.070 0.000 0.840 41 D CB -0.399 40.440 40.800 0.065 0.000 0.947 41 D HN 0.749 nan 8.370 nan 0.000 0.452 42 H N 0.394 119.476 119.070 0.021 0.000 2.299 42 H HA -0.074 4.481 4.556 -0.001 0.000 0.302 42 H C 2.102 177.442 175.328 0.019 0.000 1.078 42 H CA 2.767 58.825 56.048 0.016 0.000 1.323 42 H CB -0.128 29.642 29.762 0.012 0.000 1.381 42 H HN 0.072 nan 8.280 nan 0.000 0.498 43 S N -0.096 115.614 115.700 0.016 0.000 2.402 43 S HA -0.047 4.423 4.470 -0.001 0.000 0.229 43 S C 2.378 176.960 174.600 -0.030 0.000 1.021 43 S CA 0.717 58.895 58.200 -0.036 0.000 0.974 43 S CB -0.606 62.635 63.200 0.069 0.000 0.800 43 S HN 0.566 nan 8.310 nan 0.000 0.484 44 A N 2.502 125.326 122.820 0.008 0.000 1.873 44 A HA -0.058 4.261 4.320 -0.001 0.000 0.215 44 A C 2.138 179.709 177.584 -0.021 0.000 1.186 44 A CA 1.715 53.765 52.037 0.022 0.000 0.616 44 A CB -1.283 17.742 19.000 0.042 0.000 0.823 44 A HN 0.594 nan 8.150 nan 0.000 0.442 45 N N -0.118 118.553 118.700 -0.048 0.000 2.120 45 N HA -0.082 4.657 4.740 -0.001 0.000 0.188 45 N C 1.590 177.043 175.510 -0.095 0.000 1.024 45 N CA 1.327 54.340 53.050 -0.062 0.000 0.852 45 N CB -0.360 38.096 38.487 -0.052 0.000 1.003 45 N HN 0.462 nan 8.380 nan 0.000 0.424 46 L N -0.479 120.644 121.223 -0.168 0.000 2.013 46 L HA -0.227 4.112 4.340 -0.001 0.000 0.212 46 L C 2.126 178.943 176.870 -0.088 0.000 1.073 46 L CA 1.029 55.774 54.840 -0.157 0.000 0.753 46 L CB -0.581 41.341 42.059 -0.228 0.000 0.890 46 L HN 0.115 nan 8.230 nan 0.000 0.432 47 V N 0.012 119.883 119.914 -0.072 0.000 2.295 47 V HA -0.302 3.818 4.120 -0.001 0.000 0.246 47 V C 2.297 178.319 176.094 -0.119 0.000 1.049 47 V CA 1.908 64.148 62.300 -0.099 0.000 1.024 47 V CB -0.304 31.463 31.823 -0.092 0.000 0.648 47 V HN 0.307 nan 8.190 nan 0.000 0.447 48 I N 0.402 120.924 120.570 -0.080 0.000 2.163 48 I HA -0.284 3.885 4.170 -0.001 0.000 0.243 48 I C 2.678 178.778 176.117 -0.028 0.000 1.085 48 I CA 1.635 62.901 61.300 -0.057 0.000 1.347 48 I CB -0.615 37.364 38.000 -0.034 0.000 1.044 48 I HN 0.293 nan 8.210 nan 0.000 0.408 49 A N 0.086 122.892 122.820 -0.023 0.000 1.883 49 A HA -0.299 4.021 4.320 -0.001 0.000 0.217 49 A C 2.252 179.868 177.584 0.054 0.000 1.186 49 A CA 1.868 53.910 52.037 0.007 0.000 0.624 49 A CB -0.740 18.248 19.000 -0.021 0.000 0.822 49 A HN 0.487 nan 8.150 nan 0.000 0.444 50 Q N -0.515 119.303 119.800 0.030 0.000 2.084 50 Q HA -0.112 4.227 4.340 -0.001 0.000 0.202 50 Q C 2.123 178.183 176.000 0.101 0.000 0.978 50 Q CA 1.516 57.380 55.803 0.100 0.000 0.844 50 Q CB -0.342 28.424 28.738 0.047 0.000 0.898 50 Q HN 0.701 nan 8.270 nan 0.000 0.426 51 L N 0.115 121.329 121.223 -0.016 0.000 2.017 51 L HA -0.214 4.126 4.340 -0.001 0.000 0.208 51 L C 2.318 179.187 176.870 -0.002 0.000 1.073 51 L CA 1.002 55.807 54.840 -0.057 0.000 0.745 51 L CB -0.469 41.516 42.059 -0.124 0.000 0.894 51 L HN 0.269 nan 8.230 nan 0.000 0.432 52 L N -1.053 120.195 121.223 0.042 0.000 2.079 52 L HA -0.259 4.080 4.340 -0.001 0.000 0.210 52 L C 2.583 179.505 176.870 0.087 0.000 1.081 52 L CA 1.281 56.161 54.840 0.067 0.000 0.752 52 L CB -0.546 41.564 42.059 0.084 0.000 0.896 52 L HN 0.219 nan 8.230 nan 0.000 0.433 53 F N 0.479 120.422 119.950 -0.010 0.000 2.186 53 F HA -0.174 4.353 4.527 -0.001 0.000 0.299 53 F C 2.076 177.873 175.800 -0.004 0.000 1.090 53 F CA 1.411 59.411 58.000 -0.001 0.000 1.307 53 F CB -0.209 38.796 39.000 0.007 0.000 1.019 53 F HN -0.125 nan 8.300 nan 0.000 0.489 54 L N 0.185 121.257 121.223 -0.251 0.000 2.109 54 L HA -0.150 4.190 4.340 -0.001 0.000 0.207 54 L C 2.550 179.257 176.870 -0.272 0.000 1.086 54 L CA 1.636 56.256 54.840 -0.366 0.000 0.760 54 L CB -0.806 41.164 42.059 -0.149 0.000 0.910 54 L HN 0.257 nan 8.230 nan 0.000 0.437 55 E N -0.275 119.825 120.200 -0.168 0.000 2.150 55 E HA -0.238 4.111 4.350 -0.001 0.000 0.193 55 E C 2.308 178.824 176.600 -0.139 0.000 0.985 55 E CA 1.314 57.633 56.400 -0.135 0.000 0.814 55 E CB 0.121 29.766 29.700 -0.092 0.000 0.752 55 E HN 0.325 nan 8.360 nan 0.000 0.466 56 S N 0.106 115.718 115.700 -0.147 0.000 2.368 56 S HA -0.133 4.337 4.470 -0.001 0.000 0.224 56 S C 1.773 176.270 174.600 -0.172 0.000 1.029 56 S CA 0.977 59.106 58.200 -0.119 0.000 0.988 56 S CB -0.132 63.037 63.200 -0.051 0.000 0.838 56 S HN 0.261 nan 8.310 nan 0.000 0.462 57 E N 0.711 120.719 120.200 -0.319 0.000 2.047 57 E HA 0.009 4.358 4.350 -0.001 0.000 0.191 57 E C 0.209 176.706 176.600 -0.172 0.000 0.987 57 E CA 0.857 57.088 56.400 -0.283 0.000 0.799 57 E CB -0.105 29.323 29.700 -0.454 0.000 0.752 57 E HN 0.516 nan 8.360 nan 0.000 0.449 58 D N -1.249 119.049 120.400 -0.170 0.000 2.452 58 D HA 0.087 4.727 4.640 -0.001 0.000 0.226 58 D C -2.184 174.047 176.300 -0.115 0.000 1.366 58 D CA -1.515 52.416 54.000 -0.116 0.000 0.986 58 D CB 1.898 42.641 40.800 -0.094 0.000 1.420 58 D HN -0.245 nan 8.370 nan 0.000 0.583 59 P HA -0.075 nan 4.420 nan 0.000 0.217 59 P C 0.759 178.001 177.300 -0.097 0.000 1.150 59 P CA 0.850 63.888 63.100 -0.103 0.000 0.832 59 P CB 0.689 32.333 31.700 -0.093 0.000 0.787 60 D N 0.259 120.611 120.400 -0.079 0.000 2.144 60 D HA -0.069 4.570 4.640 -0.001 0.000 0.200 60 D C 0.811 177.068 176.300 -0.072 0.000 0.978 60 D CA 0.991 54.950 54.000 -0.068 0.000 0.833 60 D CB -0.299 40.471 40.800 -0.050 0.000 0.961 60 D HN 0.288 nan 8.370 nan 0.000 0.470 61 K N 1.899 122.253 120.400 -0.077 0.000 2.298 61 K HA 0.079 4.399 4.320 -0.001 0.000 0.280 61 K C -0.177 176.346 176.600 -0.129 0.000 1.032 61 K CA -0.536 55.706 56.287 -0.076 0.000 0.958 61 K CB 0.786 33.254 32.500 -0.053 0.000 0.978 61 K HN -0.062 nan 8.250 nan 0.000 0.472 62 D N 1.851 122.156 120.400 -0.159 0.000 2.419 62 D HA 0.076 4.715 4.640 -0.001 0.000 0.236 62 D C 0.175 176.182 176.300 -0.489 0.000 1.165 62 D CA 0.389 54.202 54.000 -0.311 0.000 0.882 62 D CB 0.532 41.124 40.800 -0.346 0.000 1.201 62 D HN 0.263 nan 8.370 nan 0.000 0.443 63 I N 0.981 121.232 120.570 -0.533 0.000 2.603 63 I HA 0.230 4.399 4.170 -0.001 0.000 0.300 63 I C -0.829 174.892 176.117 -0.661 0.000 1.017 63 I CA -0.934 60.078 61.300 -0.479 0.000 1.098 63 I CB 1.262 39.121 38.000 -0.235 0.000 1.279 63 I HN 0.161 nan 8.210 nan 0.000 0.437 64 Y N 5.110 125.395 120.300 -0.026 0.000 2.356 64 Y HA 0.364 4.913 4.550 -0.001 0.000 0.334 64 Y C -0.483 175.379 175.900 -0.062 0.000 0.958 64 Y CA -0.691 57.353 58.100 -0.094 0.000 1.196 64 Y CB 0.869 39.243 38.460 -0.142 0.000 1.137 64 Y HN 0.297 nan 8.280 nan 0.000 0.485 65 F N 5.030 124.881 119.950 -0.165 0.000 2.308 65 F HA 0.421 4.948 4.527 -0.000 0.000 0.370 65 F C -1.261 174.418 175.800 -0.201 0.000 1.100 65 F CA -2.192 55.721 58.000 -0.145 0.000 1.108 65 F CB -0.212 38.739 39.000 -0.083 0.000 1.293 65 F HN 0.347 nan 8.300 nan 0.000 0.478 66 Y N 5.916 126.130 120.300 -0.143 0.000 2.316 66 Y HA 0.459 5.008 4.550 -0.001 0.000 0.331 66 Y C 0.243 175.979 175.900 -0.273 0.000 1.083 66 Y CA -0.121 57.836 58.100 -0.238 0.000 1.206 66 Y CB 0.897 39.148 38.460 -0.350 0.000 1.195 66 Y HN 0.313 nan 8.280 nan 0.000 0.497 67 I N 3.508 124.016 120.570 -0.103 0.000 2.436 67 I HA 0.277 4.447 4.170 -0.001 0.000 0.289 67 I C -0.779 175.346 176.117 0.013 0.000 1.010 67 I CA -0.747 60.454 61.300 -0.165 0.000 1.098 67 I CB 1.772 39.573 38.000 -0.332 0.000 1.266 67 I HN 0.553 nan 8.210 nan 0.000 0.434 68 N N 4.191 122.922 118.700 0.052 0.000 2.640 68 N HA 0.387 5.126 4.740 -0.001 0.000 0.262 68 N C -1.641 173.896 175.510 0.045 0.000 1.174 68 N CA -0.156 52.932 53.050 0.062 0.000 0.791 68 N CB 1.333 39.880 38.487 0.098 0.000 1.279 68 N HN 0.552 nan 8.380 nan 0.000 0.535 69 S N 2.808 118.522 115.700 0.023 0.000 2.543 69 S HA 0.531 5.000 4.470 -0.001 0.000 0.271 69 S C -2.537 172.070 174.600 0.010 0.000 1.148 69 S CA -1.088 57.125 58.200 0.022 0.000 0.914 69 S CB 1.539 64.750 63.200 0.018 0.000 1.096 69 S HN 0.372 nan 8.310 nan 0.000 0.471 70 P HA 0.280 nan 4.420 nan 0.000 0.253 70 P C 0.946 178.245 177.300 -0.002 0.000 1.260 70 P CA 0.942 64.045 63.100 0.004 0.000 0.800 70 P CB -0.380 31.334 31.700 0.024 0.000 1.162 71 G N -0.654 108.153 108.800 0.012 0.000 2.527 71 G HA2 0.239 4.198 3.960 -0.001 0.000 0.227 71 G HA3 0.239 4.198 3.960 -0.001 0.000 0.227 71 G C -0.158 174.770 174.900 0.047 0.000 1.291 71 G CA -0.329 44.787 45.100 0.027 0.000 0.904 71 G HN 0.673 nan 8.290 nan 0.000 0.577 75 T N 0.395 114.963 114.554 0.023 0.000 2.665 75 T HA -0.198 4.151 4.350 -0.001 0.000 0.268 75 T C 1.796 176.515 174.700 0.032 0.000 1.035 75 T CA 2.528 64.641 62.100 0.021 0.000 1.151 75 T CB -0.565 68.312 68.868 0.015 0.000 0.862 75 T HN 0.824 nan 8.240 nan 0.000 0.438 76 A N 2.464 125.307 122.820 0.038 0.000 1.908 76 A HA 0.337 4.657 4.320 -0.001 0.000 0.218 76 A C 1.860 179.479 177.584 0.058 0.000 1.181 76 A CA 1.263 53.327 52.037 0.044 0.000 0.627 76 A CB -1.617 17.412 19.000 0.049 0.000 0.818 76 A HN 0.810 nan 8.150 nan 0.000 0.445 80 V N 1.167 121.133 119.914 0.087 0.000 2.307 80 V HA -0.126 3.994 4.120 -0.001 0.000 0.245 80 V C 2.174 178.331 176.094 0.105 0.000 1.045 80 V CA 2.188 64.535 62.300 0.079 0.000 1.024 80 V CB -0.819 31.079 31.823 0.125 0.000 0.651 80 V HN 0.471 nan 8.190 nan 0.000 0.449 81 Y N 1.437 121.771 120.300 0.056 0.000 2.128 81 Y HA -0.268 4.281 4.550 -0.001 0.000 0.284 81 Y C 2.358 178.294 175.900 0.059 0.000 1.154 81 Y CA 2.192 60.327 58.100 0.058 0.000 1.149 81 Y CB -0.288 38.203 38.460 0.050 0.000 0.976 81 Y HN 0.274 nan 8.280 nan 0.000 0.505 82 D N -0.113 120.373 120.400 0.143 0.000 2.117 82 D HA -0.085 4.555 4.640 -0.001 0.000 0.198 82 D C 1.074 177.378 176.300 0.007 0.000 0.982 82 D CA 1.373 55.410 54.000 0.062 0.000 0.828 82 D CB -0.572 40.288 40.800 0.100 0.000 0.967 82 D HN 0.288 nan 8.370 nan 0.000 0.464 86 F N 3.737 123.628 119.950 -0.097 0.000 2.149 86 F HA 0.199 4.725 4.527 -0.001 0.000 0.294 86 F C 1.224 176.989 175.800 -0.060 0.000 1.095 86 F CA 0.353 58.315 58.000 -0.063 0.000 1.276 86 F CB 0.155 39.125 39.000 -0.050 0.000 1.023 86 F HN 0.048 nan 8.300 nan 0.000 0.480 87 I N -0.018 120.455 120.570 -0.161 0.000 2.892 87 I HA -0.006 4.164 4.170 -0.001 0.000 0.287 87 I C 1.585 177.552 176.117 -0.250 0.000 1.205 87 I CA -0.323 60.817 61.300 -0.268 0.000 1.409 87 I CB 0.573 38.515 38.000 -0.096 0.000 1.367 87 I HN 0.158 nan 8.210 nan 0.000 0.597 88 K N 3.120 123.373 120.400 -0.245 0.000 2.057 88 K HA 0.040 4.360 4.320 -0.001 0.000 0.207 88 K C -1.421 175.096 176.600 -0.138 0.000 1.049 88 K CA 0.734 56.910 56.287 -0.186 0.000 0.931 88 K CB -1.140 31.262 32.500 -0.164 0.000 0.714 88 K HN 0.591 nan 8.250 nan 0.000 0.440 89 P HA 0.028 nan 4.420 nan 0.000 0.271 89 P C -1.106 176.123 177.300 -0.118 0.000 1.216 89 P CA -0.012 63.013 63.100 -0.124 0.000 0.776 89 P CB 0.492 32.109 31.700 -0.139 0.000 0.881 90 D N 1.074 121.409 120.400 -0.108 0.000 2.458 90 D HA 0.066 4.706 4.640 -0.001 0.000 0.243 90 D C -0.254 175.968 176.300 -0.129 0.000 1.146 90 D CA 0.479 54.422 54.000 -0.095 0.000 0.877 90 D CB 0.257 41.013 40.800 -0.073 0.000 1.176 90 D HN -0.054 nan 8.370 nan 0.000 0.461 91 V N 2.628 122.484 119.914 -0.096 0.000 2.311 91 V HA 0.152 4.272 4.120 -0.001 0.000 0.275 91 V C 0.503 176.579 176.094 -0.029 0.000 1.022 91 V CA -0.624 61.621 62.300 -0.092 0.000 0.830 91 V CB 1.391 33.175 31.823 -0.066 0.000 1.012 91 V HN 0.441 nan 8.190 nan 0.000 0.452 92 S N 4.113 119.781 115.700 -0.053 0.000 2.528 92 S HA 0.445 4.914 4.470 -0.001 0.000 0.277 92 S C 0.414 175.080 174.600 0.109 0.000 1.297 92 S CA -0.420 57.826 58.200 0.077 0.000 1.052 92 S CB 0.520 63.814 63.200 0.157 0.000 0.917 92 S HN 0.942 nan 8.310 nan 0.000 0.492 93 T N 2.635 117.257 114.554 0.114 0.000 2.824 93 T HA 0.716 5.066 4.350 -0.001 0.000 0.280 93 T C -0.583 174.140 174.700 0.040 0.000 0.995 93 T CA -0.741 61.377 62.100 0.029 0.000 1.009 93 T CB 0.678 69.536 68.868 -0.016 0.000 0.955 93 T HN 0.348 nan 8.240 nan 0.000 0.452 94 I N 2.185 122.684 120.570 -0.118 0.000 2.468 94 I HA 0.333 4.503 4.170 -0.001 0.000 0.285 94 I C -0.010 176.099 176.117 -0.012 0.000 1.039 94 I CA -0.673 60.581 61.300 -0.078 0.000 1.074 94 I CB 1.640 39.424 38.000 -0.360 0.000 1.228 94 I HN 0.870 nan 8.210 nan 0.000 0.436 95 C N 7.971 127.301 119.300 0.049 0.000 2.373 95 C HA 0.561 5.020 4.460 -0.001 0.000 0.354 95 C C 1.179 176.241 174.990 0.119 0.000 1.249 95 C CA -0.476 58.577 59.018 0.059 0.000 1.784 95 C CB -1.217 26.544 27.740 0.036 0.000 2.408 95 C HN 0.764 nan 8.230 nan 0.000 0.542 96 I N 4.418 125.076 120.570 0.147 0.000 3.399 96 I HA 0.552 4.722 4.170 -0.001 0.000 0.345 96 I C 0.768 176.947 176.117 0.103 0.000 1.512 96 I CA 0.242 61.635 61.300 0.154 0.000 1.047 96 I CB -0.352 37.776 38.000 0.213 0.000 1.552 96 I HN 0.784 nan 8.210 nan 0.000 0.494 97 G N 1.736 110.583 108.800 0.078 0.000 4.444 97 G HA2 0.105 4.064 3.960 -0.001 0.000 0.158 97 G HA3 0.105 4.064 3.960 -0.001 0.000 0.158 97 G C -1.042 173.889 174.900 0.053 0.000 1.789 97 G CA -0.116 45.020 45.100 0.061 0.000 0.886 97 G HN 0.178 nan 8.290 nan 0.000 0.284 98 L N 1.162 122.413 121.223 0.047 0.000 2.431 98 L HA 0.927 5.266 4.340 -0.001 0.000 0.266 98 L C -0.831 176.048 176.870 0.016 0.000 0.978 98 L CA -0.312 54.551 54.840 0.038 0.000 0.822 98 L CB 2.021 44.106 42.059 0.043 0.000 1.310 98 L HN 1.129 nan 8.230 nan 0.000 0.409 99 A N 4.275 127.093 122.820 -0.003 0.000 2.545 99 A HA 0.920 5.240 4.320 -0.001 0.000 0.300 99 A C -0.753 176.793 177.584 -0.063 0.000 1.252 99 A CA 0.130 52.148 52.037 -0.031 0.000 0.753 99 A CB 0.644 19.622 19.000 -0.037 0.000 1.144 99 A HN 1.077 nan 8.150 nan 0.000 0.457 100 A N 1.606 124.377 122.820 -0.081 0.000 2.356 100 A HA 0.935 5.254 4.320 -0.001 0.000 0.323 100 A C 0.502 177.987 177.584 -0.166 0.000 1.119 100 A CA 0.180 52.116 52.037 -0.169 0.000 0.790 100 A CB 0.836 19.732 19.000 -0.175 0.000 1.273 100 A HN 2.344 nan 8.150 nan 0.000 0.452 104 S N 0.730 116.403 115.700 -0.044 0.000 2.406 104 S HA 0.130 4.599 4.470 -0.001 0.000 0.228 104 S C 2.341 176.932 174.600 -0.016 0.000 1.020 104 S CA 1.285 59.460 58.200 -0.041 0.000 0.965 104 S CB -0.085 63.076 63.200 -0.065 0.000 0.798 104 S HN 0.419 nan 8.310 nan 0.000 0.488 105 L N 0.836 122.057 121.223 -0.004 0.000 2.046 105 L HA 0.069 4.408 4.340 -0.001 0.000 0.208 105 L C 2.424 179.321 176.870 0.046 0.000 1.077 105 L CA 1.341 56.186 54.840 0.009 0.000 0.747 105 L CB -0.312 41.742 42.059 -0.008 0.000 0.896 105 L HN 0.318 nan 8.230 nan 0.000 0.432 106 L N -0.907 120.356 121.223 0.067 0.000 2.093 106 L HA -0.222 4.118 4.340 -0.001 0.000 0.208 106 L C 2.512 179.403 176.870 0.034 0.000 1.085 106 L CA 0.863 55.773 54.840 0.117 0.000 0.755 106 L CB -0.589 41.548 42.059 0.130 0.000 0.904 106 L HN 0.360 nan 8.230 nan 0.000 0.435 107 L N 0.461 121.664 121.223 -0.032 0.000 2.012 107 L HA -0.166 4.174 4.340 -0.001 0.000 0.210 107 L C 2.561 179.407 176.870 -0.040 0.000 1.073 107 L CA 2.141 56.947 54.840 -0.056 0.000 0.748 107 L CB -0.661 41.364 42.059 -0.055 0.000 0.891 107 L HN 0.129 nan 8.230 nan 0.000 0.431 108 A N -0.813 121.986 122.820 -0.035 0.000 2.066 108 A HA 0.071 4.391 4.320 -0.001 0.000 0.218 108 A C 2.136 179.605 177.584 -0.191 0.000 1.157 108 A CA 1.052 53.062 52.037 -0.046 0.000 0.670 108 A CB -1.268 17.739 19.000 0.013 0.000 0.804 108 A HN 0.548 nan 8.150 nan 0.000 0.453 109 G N -0.316 108.342 108.800 -0.237 0.000 2.920 109 G HA2 0.366 4.325 3.960 -0.001 0.000 0.208 109 G HA3 0.366 4.325 3.960 -0.001 0.000 0.208 109 G C 0.817 175.588 174.900 -0.214 0.000 1.159 109 G CA 0.460 45.285 45.100 -0.458 0.000 0.784 109 G HN 0.704 nan 8.290 nan 0.000 0.535 110 G N 0.034 108.784 108.800 -0.083 0.000 2.732 110 G HA2 0.459 4.419 3.960 -0.001 0.000 0.244 110 G HA3 0.459 4.419 3.960 -0.001 0.000 0.244 110 G C 0.636 175.535 174.900 -0.002 0.000 1.226 110 G CA 0.150 45.241 45.100 -0.015 0.000 0.860 110 G HN 0.585 nan 8.290 nan 0.000 0.583 111 A N 0.177 123.000 122.820 0.006 0.000 2.555 111 A HA 0.269 4.588 4.320 -0.001 0.000 0.233 111 A C 0.934 178.527 177.584 0.014 0.000 1.060 111 A CA 0.161 52.206 52.037 0.014 0.000 0.759 111 A CB 0.100 19.099 19.000 -0.001 0.000 0.995 111 A HN 0.724 nan 8.150 nan 0.000 0.506 112 K N 0.897 121.309 120.400 0.020 0.000 2.436 112 K HA 0.299 4.618 4.320 -0.001 0.000 0.282 112 K C 1.194 177.781 176.600 -0.022 0.000 1.044 112 K CA 1.139 57.425 56.287 -0.002 0.000 1.028 112 K CB -0.275 32.221 32.500 -0.005 0.000 0.919 112 K HN 1.630 nan 8.250 nan 0.000 0.474 113 G N 3.761 112.522 108.800 -0.066 0.000 2.162 113 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.260 113 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.260 113 G C 0.169 175.024 174.900 -0.076 0.000 0.976 113 G CA 0.538 45.593 45.100 -0.076 0.000 0.655 113 G HN 0.697 nan 8.290 nan 0.000 0.533 114 K N -0.262 120.075 120.400 -0.105 0.000 2.676 114 K HA 0.214 4.534 4.320 -0.001 0.000 0.205 114 K C 0.476 176.979 176.600 -0.161 0.000 1.084 114 K CA -0.422 55.830 56.287 -0.059 0.000 1.057 114 K CB 0.836 33.416 32.500 0.134 0.000 0.791 114 K HN 0.291 nan 8.250 nan 0.000 0.484 115 R N 0.753 121.035 120.500 -0.364 0.000 2.295 115 R HA 0.390 4.729 4.340 -0.001 0.000 0.324 115 R C -1.033 175.048 176.300 -0.365 0.000 0.968 115 R CA -0.494 55.476 56.100 -0.216 0.000 0.837 115 R CB 0.799 31.021 30.300 -0.130 0.000 1.133 115 R HN -0.008 nan 8.270 nan 0.000 0.450 116 Y N -0.148 120.165 120.300 0.022 0.000 2.570 116 Y HA 0.506 5.055 4.550 -0.001 0.000 0.345 116 Y C 0.245 176.158 175.900 0.023 0.000 1.014 116 Y CA -0.785 57.342 58.100 0.045 0.000 1.063 116 Y CB 2.645 41.129 38.460 0.041 0.000 1.272 116 Y HN 0.457 nan 8.280 nan 0.000 0.477 117 S N 1.469 117.292 115.700 0.204 0.000 2.549 117 S HA 0.670 5.140 4.470 -0.001 0.000 0.280 117 S C -1.186 173.498 174.600 0.139 0.000 1.109 117 S CA -0.700 57.584 58.200 0.139 0.000 0.905 117 S CB 0.630 63.883 63.200 0.088 0.000 1.081 117 S HN 0.606 nan 8.310 nan 0.000 0.477 118 L N 3.649 124.943 121.223 0.118 0.000 2.472 118 L HA 0.328 4.667 4.340 -0.001 0.000 0.260 118 L C -1.463 175.454 176.870 0.079 0.000 1.209 118 L CA -1.814 53.085 54.840 0.098 0.000 0.817 118 L CB 0.208 42.323 42.059 0.094 0.000 1.106 118 L HN 0.532 nan 8.230 nan 0.000 0.479 119 P HA -0.058 nan 4.420 nan 0.000 0.221 119 P C 0.795 178.123 177.300 0.047 0.000 1.150 119 P CA 0.905 64.038 63.100 0.055 0.000 0.800 119 P CB 0.301 32.029 31.700 0.046 0.000 0.787 120 S N -1.757 113.970 115.700 0.045 0.000 2.572 120 S HA 0.161 4.631 4.470 -0.001 0.000 0.228 120 S C 0.715 175.340 174.600 0.041 0.000 0.963 120 S CA -0.176 58.046 58.200 0.037 0.000 0.939 120 S CB -0.370 62.848 63.200 0.029 0.000 0.804 120 S HN 0.038 nan 8.310 nan 0.000 0.480 121 S N 2.767 118.496 115.700 0.050 0.000 2.579 121 S HA 0.195 4.664 4.470 -0.001 0.000 0.275 121 S C 0.167 174.799 174.600 0.053 0.000 1.345 121 S CA -0.246 57.986 58.200 0.053 0.000 1.031 121 S CB 0.487 63.721 63.200 0.057 0.000 0.892 121 S HN 0.398 nan 8.310 nan 0.000 0.529 122 Q N 1.073 120.910 119.800 0.062 0.000 2.293 122 Q HA 0.542 4.881 4.340 -0.001 0.000 0.261 122 Q C -0.948 175.091 176.000 0.064 0.000 0.960 122 Q CA -0.518 55.338 55.803 0.089 0.000 0.882 122 Q CB 1.555 30.377 28.738 0.140 0.000 1.275 122 Q HN 0.438 nan 8.270 nan 0.000 0.445 126 H N 1.607 120.609 119.070 -0.112 0.000 2.904 126 H HA 0.398 4.953 4.556 -0.002 0.000 0.290 126 H C -1.982 173.313 175.328 -0.056 0.000 1.437 126 H CA -1.085 54.907 56.048 -0.093 0.000 1.147 126 H CB 1.255 30.946 29.762 -0.118 0.000 1.824 126 H HN 0.867 nan 8.280 nan 0.000 0.505 127 Q N 0.491 120.204 119.800 -0.145 0.000 2.317 127 Q HA 0.519 4.858 4.340 -0.001 0.000 0.229 127 Q C -2.576 173.218 176.000 -0.343 0.000 0.984 127 Q CA -1.947 53.747 55.803 -0.181 0.000 0.911 127 Q CB 0.769 29.439 28.738 -0.113 0.000 1.217 127 Q HN 0.364 nan 8.270 nan 0.000 0.501 128 P HA 0.152 nan 4.420 nan 0.000 0.272 128 P C -1.203 176.003 177.300 -0.155 0.000 1.230 128 P CA -0.268 62.740 63.100 -0.154 0.000 0.788 128 P CB 0.476 32.137 31.700 -0.065 0.000 0.949 129 L N 0.787 121.941 121.223 -0.114 0.000 2.342 129 L HA 0.869 5.208 4.340 -0.001 0.000 0.271 129 L C 0.931 177.793 176.870 -0.013 0.000 1.008 129 L CA 0.131 54.932 54.840 -0.065 0.000 0.818 129 L CB 1.946 43.971 42.059 -0.057 0.000 1.296 129 L HN 0.634 nan 8.230 nan 0.000 0.427 130 G N -0.225 108.579 108.800 0.007 0.000 2.753 130 G HA2 0.785 4.745 3.960 -0.001 0.000 0.303 130 G HA3 0.785 4.745 3.960 -0.001 0.000 0.303 130 G C -1.112 173.819 174.900 0.053 0.000 1.242 130 G CA -0.222 44.902 45.100 0.040 0.000 0.810 130 G HN 0.924 nan 8.290 nan 0.000 0.515 131 G N -1.780 107.074 108.800 0.089 0.000 2.368 131 G HA2 0.539 4.498 3.960 -0.001 0.000 0.301 131 G HA3 0.539 4.498 3.960 -0.001 0.000 0.301 131 G C -2.257 172.742 174.900 0.166 0.000 1.640 131 G CA -0.422 44.736 45.100 0.096 0.000 0.941 131 G HN 1.352 nan 8.290 nan 0.000 0.695 132 F N 1.274 121.182 119.950 -0.070 0.000 2.596 132 F HA 0.762 5.288 4.527 -0.001 0.000 0.311 132 F C -0.215 175.523 175.800 -0.102 0.000 1.116 132 F CA -0.956 56.959 58.000 -0.142 0.000 0.957 132 F CB 2.000 40.835 39.000 -0.275 0.000 1.250 132 F HN 0.509 nan 8.300 nan 0.000 0.444 133 R N 3.250 123.376 120.500 -0.624 0.000 2.460 133 R HA 0.838 5.177 4.340 -0.001 0.000 0.303 133 R C -0.249 175.626 176.300 -0.709 0.000 0.968 133 R CA -0.671 55.151 56.100 -0.462 0.000 0.889 133 R CB 1.669 31.795 30.300 -0.290 0.000 1.123 133 R HN 0.964 nan 8.270 nan 0.000 0.455 134 G N 1.169 109.771 108.800 -0.330 0.000 2.344 134 G HA2 -0.028 3.931 3.960 -0.001 0.000 0.282 134 G HA3 -0.028 3.931 3.960 -0.001 0.000 0.282 134 G C -1.480 173.409 174.900 -0.017 0.000 1.281 134 G CA -0.917 44.063 45.100 -0.200 0.000 0.877 134 G HN 0.435 nan 8.290 nan 0.000 0.494 135 Q N -0.007 119.822 119.800 0.049 0.000 2.392 135 Q HA 0.442 4.781 4.340 -0.001 0.000 0.262 135 Q C 1.714 177.766 176.000 0.087 0.000 1.003 135 Q CA 0.199 56.037 55.803 0.058 0.000 0.888 135 Q CB 1.496 30.271 28.738 0.061 0.000 1.260 135 Q HN 0.909 nan 8.270 nan 0.000 0.435 136 A N 2.277 125.132 122.820 0.058 0.000 1.915 136 A HA -0.280 4.040 4.320 -0.001 0.000 0.220 136 A C 2.167 179.792 177.584 0.068 0.000 1.198 136 A CA 2.450 54.521 52.037 0.057 0.000 0.647 136 A CB -0.722 18.299 19.000 0.036 0.000 0.825 136 A HN 0.777 nan 8.150 nan 0.000 0.456 137 S N -0.053 115.684 115.700 0.062 0.000 2.359 137 S HA -0.198 4.271 4.470 -0.001 0.000 0.223 137 S C 1.685 176.331 174.600 0.077 0.000 1.039 137 S CA 1.590 59.825 58.200 0.058 0.000 1.042 137 S CB -0.527 62.703 63.200 0.050 0.000 0.915 137 S HN 0.656 nan 8.310 nan 0.000 0.439 138 D N 0.999 121.474 120.400 0.126 0.000 2.144 138 D HA -0.003 4.636 4.640 -0.001 0.000 0.200 138 D C 1.873 178.247 176.300 0.123 0.000 0.978 138 D CA 0.767 54.864 54.000 0.161 0.000 0.833 138 D CB -0.348 40.672 40.800 0.367 0.000 0.961 138 D HN 0.372 nan 8.370 nan 0.000 0.470 139 I N 1.120 121.814 120.570 0.206 0.000 2.286 139 I HA -0.228 3.942 4.170 -0.001 0.000 0.248 139 I C 2.493 178.664 176.117 0.090 0.000 1.115 139 I CA 0.986 62.395 61.300 0.183 0.000 1.392 139 I CB -0.184 37.913 38.000 0.163 0.000 1.065 139 I HN -0.016 nan 8.210 nan 0.000 0.418 140 E N 1.656 121.895 120.200 0.066 0.000 2.058 140 E HA -0.242 4.107 4.350 -0.001 0.000 0.194 140 E C 2.325 178.933 176.600 0.012 0.000 0.997 140 E CA 1.573 57.993 56.400 0.034 0.000 0.801 140 E CB -0.082 29.634 29.700 0.026 0.000 0.746 140 E HN 0.441 nan 8.360 nan 0.000 0.450 141 I N 0.269 120.843 120.570 0.006 0.000 2.127 141 I HA -0.292 3.877 4.170 -0.001 0.000 0.241 141 I C 2.269 178.322 176.117 -0.105 0.000 1.075 141 I CA 1.698 62.968 61.300 -0.050 0.000 1.334 141 I CB -0.306 37.660 38.000 -0.056 0.000 1.040 141 I HN 0.244 nan 8.210 nan 0.000 0.405 142 H N 0.112 119.050 119.070 -0.220 0.000 2.457 142 H HA 0.006 4.562 4.556 -0.001 0.000 0.294 142 H C 2.160 177.419 175.328 -0.115 0.000 1.064 142 H CA 1.158 57.066 56.048 -0.233 0.000 1.330 142 H CB -0.179 29.335 29.762 -0.414 0.000 1.395 142 H HN 0.339 nan 8.280 nan 0.000 0.541 143 A N 1.095 123.939 122.820 0.041 0.000 1.873 143 A HA -0.162 4.158 4.320 -0.001 0.000 0.215 143 A C 2.090 179.669 177.584 -0.008 0.000 1.186 143 A CA 1.444 53.495 52.037 0.024 0.000 0.616 143 A CB -0.200 18.817 19.000 0.029 0.000 0.823 143 A HN 0.316 nan 8.150 nan 0.000 0.442 144 K N -0.200 120.185 120.400 -0.024 0.000 2.063 144 K HA -0.173 4.147 4.320 -0.001 0.000 0.208 144 K C 2.050 178.618 176.600 -0.053 0.000 1.048 144 K CA 1.429 57.694 56.287 -0.036 0.000 0.928 144 K CB -0.310 32.165 32.500 -0.041 0.000 0.713 144 K HN 0.621 nan 8.250 nan 0.000 0.442 145 N N 1.147 119.797 118.700 -0.084 0.000 2.142 145 N HA -0.165 4.574 4.740 -0.001 0.000 0.186 145 N C 1.895 177.364 175.510 -0.069 0.000 1.023 145 N CA 0.781 53.771 53.050 -0.101 0.000 0.852 145 N CB 0.047 38.424 38.487 -0.182 0.000 0.998 145 N HN 0.043 nan 8.380 nan 0.000 0.424 146 I N 1.423 121.965 120.570 -0.048 0.000 2.614 146 I HA -0.103 4.066 4.170 -0.001 0.000 0.258 146 I C 1.903 178.003 176.117 -0.029 0.000 1.189 146 I CA 0.691 61.974 61.300 -0.029 0.000 1.462 146 I CB -0.099 37.898 38.000 -0.005 0.000 1.092 146 I HN 0.197 nan 8.210 nan 0.000 0.442 147 L N -0.544 120.662 121.223 -0.028 0.000 2.131 147 L HA -0.069 4.270 4.340 -0.001 0.000 0.206 147 L C 2.599 179.452 176.870 -0.029 0.000 1.087 147 L CA 0.755 55.580 54.840 -0.026 0.000 0.767 147 L CB -0.581 41.466 42.059 -0.021 0.000 0.917 147 L HN 0.108 nan 8.230 nan 0.000 0.441 148 R N 0.289 120.768 120.500 -0.036 0.000 2.081 148 R HA -0.115 4.224 4.340 -0.001 0.000 0.235 148 R C 2.244 178.522 176.300 -0.036 0.000 1.131 148 R CA 1.308 57.387 56.100 -0.036 0.000 0.960 148 R CB -0.350 29.924 30.300 -0.043 0.000 0.856 148 R HN 0.328 nan 8.270 nan 0.000 0.436 149 I N 0.898 121.445 120.570 -0.039 0.000 2.252 149 I HA -0.261 3.909 4.170 -0.001 0.000 0.245 149 I C 2.629 178.726 176.117 -0.034 0.000 1.102 149 I CA 1.139 62.416 61.300 -0.038 0.000 1.385 149 I CB -0.284 37.694 38.000 -0.036 0.000 1.064 149 I HN 0.142 nan 8.210 nan 0.000 0.414 150 K N 1.092 121.473 120.400 -0.032 0.000 2.063 150 K HA -0.299 4.020 4.320 -0.001 0.000 0.208 150 K C 1.771 178.357 176.600 -0.023 0.000 1.048 150 K CA 2.376 58.646 56.287 -0.029 0.000 0.928 150 K CB -0.165 32.317 32.500 -0.030 0.000 0.713 150 K HN 0.237 nan 8.250 nan 0.000 0.442 151 D N -0.058 120.328 120.400 -0.023 0.000 2.097 151 D HA -0.152 4.488 4.640 -0.001 0.000 0.195 151 D C 1.989 178.276 176.300 -0.022 0.000 0.989 151 D CA 1.262 55.251 54.000 -0.019 0.000 0.827 151 D CB 0.135 40.924 40.800 -0.020 0.000 0.966 151 D HN 0.075 nan 8.370 nan 0.000 0.456 152 R N -0.303 120.178 120.500 -0.032 0.000 2.073 152 R HA 0.058 4.397 4.340 -0.001 0.000 0.234 152 R C 2.434 178.702 176.300 -0.053 0.000 1.134 152 R CA 0.854 56.928 56.100 -0.042 0.000 0.952 152 R CB -0.558 29.713 30.300 -0.049 0.000 0.850 152 R HN 0.269 nan 8.270 nan 0.000 0.433 153 L N 0.114 121.306 121.223 -0.050 0.000 2.012 153 L HA -0.262 4.077 4.340 -0.001 0.000 0.210 153 L C 1.819 178.675 176.870 -0.024 0.000 1.073 153 L CA 1.942 56.750 54.840 -0.053 0.000 0.748 153 L CB -0.646 41.394 42.059 -0.033 0.000 0.891 153 L HN 0.356 nan 8.230 nan 0.000 0.431 154 N N -0.246 118.451 118.700 -0.006 0.000 2.104 154 N HA -0.203 4.536 4.740 -0.001 0.000 0.190 154 N C 1.779 177.302 175.510 0.022 0.000 1.024 154 N CA 1.114 54.174 53.050 0.016 0.000 0.853 154 N CB -0.032 38.464 38.487 0.014 0.000 1.008 154 N HN 0.317 nan 8.380 nan 0.000 0.424 155 K N 0.529 120.932 120.400 0.005 0.000 2.057 155 K HA -0.079 4.240 4.320 -0.001 0.000 0.207 155 K C 1.997 178.623 176.600 0.043 0.000 1.049 155 K CA 0.834 57.129 56.287 0.013 0.000 0.931 155 K CB -0.133 32.361 32.500 -0.010 0.000 0.714 155 K HN 0.017 nan 8.250 nan 0.000 0.440 156 V N 2.040 121.964 119.914 0.017 0.000 2.255 156 V HA -0.270 3.849 4.120 -0.001 0.000 0.247 156 V C 2.247 178.466 176.094 0.207 0.000 1.051 156 V CA 1.755 64.096 62.300 0.068 0.000 1.018 156 V CB -0.466 31.262 31.823 -0.157 0.000 0.641 156 V HN 0.270 nan 8.190 nan 0.000 0.445 157 L N 0.069 121.363 121.223 0.119 0.000 2.083 157 L HA -0.162 4.177 4.340 -0.001 0.000 0.209 157 L C 2.696 179.640 176.870 0.123 0.000 1.083 157 L CA 1.520 56.445 54.840 0.142 0.000 0.752 157 L CB -0.841 41.284 42.059 0.110 0.000 0.899 157 L HN 0.363 nan 8.230 nan 0.000 0.433 158 A N -0.453 122.419 122.820 0.087 0.000 1.902 158 A HA -0.292 4.028 4.320 -0.001 0.000 0.217 158 A C 2.150 179.755 177.584 0.037 0.000 1.181 158 A CA 1.933 53.995 52.037 0.042 0.000 0.623 158 A CB -0.808 18.211 19.000 0.031 0.000 0.818 158 A HN 0.528 nan 8.150 nan 0.000 0.443 159 H N -1.007 118.042 119.070 -0.034 0.000 2.353 159 H HA -0.134 4.421 4.556 -0.001 0.000 0.300 159 H C 1.913 177.135 175.328 -0.176 0.000 1.090 159 H CA 2.235 58.209 56.048 -0.123 0.000 1.327 159 H CB -0.196 29.456 29.762 -0.182 0.000 1.383 159 H HN 0.611 nan 8.280 nan 0.000 0.508 160 H N -1.538 117.488 119.070 -0.073 0.000 2.497 160 H HA 0.027 4.582 4.556 -0.001 0.000 0.282 160 H C 2.068 177.328 175.328 -0.114 0.000 1.003 160 H CA 1.536 57.511 56.048 -0.121 0.000 1.307 160 H CB 0.170 29.957 29.762 0.042 0.000 1.437 160 H HN 0.600 nan 8.280 nan 0.000 0.544 161 T N -3.213 111.347 114.554 0.011 0.000 3.009 161 T HA 0.176 4.525 4.350 -0.001 0.000 0.258 161 T C 1.873 176.496 174.700 -0.129 0.000 1.063 161 T CA 0.982 63.047 62.100 -0.058 0.000 1.139 161 T CB 0.164 68.979 68.868 -0.089 0.000 0.890 161 T HN 0.420 nan 8.240 nan 0.000 0.471 162 G N 1.112 109.833 108.800 -0.131 0.000 2.176 162 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.253 162 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.253 162 G C 0.091 174.909 174.900 -0.135 0.000 0.979 162 G CA 0.068 45.089 45.100 -0.132 0.000 0.641 162 G HN 0.659 nan 8.290 nan 0.000 0.530 163 Q N 0.994 120.687 119.800 -0.179 0.000 2.454 163 Q HA 0.274 4.613 4.340 -0.001 0.000 0.247 163 Q C 0.100 176.043 176.000 -0.096 0.000 1.028 163 Q CA -0.010 55.680 55.803 -0.188 0.000 0.910 163 Q CB 0.418 28.979 28.738 -0.295 0.000 1.276 163 Q HN 0.412 nan 8.270 nan 0.000 0.489 164 D N 1.091 121.448 120.400 -0.071 0.000 2.399 164 D HA -0.046 4.594 4.640 -0.001 0.000 0.241 164 D C 1.258 177.548 176.300 -0.017 0.000 1.133 164 D CA -0.247 53.732 54.000 -0.035 0.000 0.890 164 D CB 0.747 41.532 40.800 -0.025 0.000 1.201 164 D HN 0.328 nan 8.370 nan 0.000 0.432 165 L N 2.491 123.712 121.223 -0.004 0.000 2.021 165 L HA -0.231 4.108 4.340 -0.001 0.000 0.215 165 L C 1.875 178.753 176.870 0.014 0.000 1.074 165 L CA 1.919 56.764 54.840 0.008 0.000 0.760 165 L CB -0.407 41.656 42.059 0.006 0.000 0.889 165 L HN 0.358 nan 8.230 nan 0.000 0.433 166 E N -0.633 119.572 120.200 0.010 0.000 2.097 166 E HA -0.197 4.152 4.350 -0.001 0.000 0.196 166 E C 2.139 178.756 176.600 0.027 0.000 1.000 166 E CA 1.789 58.197 56.400 0.015 0.000 0.804 166 E CB -0.531 29.174 29.700 0.009 0.000 0.740 166 E HN 0.587 nan 8.360 nan 0.000 0.454 167 T N 1.549 116.119 114.554 0.026 0.000 2.684 167 T HA -0.140 4.210 4.350 -0.001 0.000 0.267 167 T C 1.877 176.638 174.700 0.102 0.000 1.036 167 T CA 1.130 63.261 62.100 0.053 0.000 1.148 167 T CB -0.086 68.791 68.868 0.015 0.000 0.863 167 T HN 0.076 nan 8.240 nan 0.000 0.436 168 I N 1.041 121.664 120.570 0.087 0.000 2.179 168 I HA -0.106 4.064 4.170 -0.001 0.000 0.242 168 I C 2.590 178.757 176.117 0.084 0.000 1.088 168 I CA 0.921 62.295 61.300 0.122 0.000 1.357 168 I CB -1.545 36.508 38.000 0.090 0.000 1.051 168 I HN 0.119 nan 8.210 nan 0.000 0.409 169 V N 1.372 121.317 119.914 0.052 0.000 2.255 169 V HA -0.318 3.802 4.120 -0.001 0.000 0.247 169 V C 2.534 178.648 176.094 0.034 0.000 1.051 169 V CA 1.998 64.318 62.300 0.033 0.000 1.018 169 V CB -0.766 31.070 31.823 0.021 0.000 0.641 169 V HN 0.410 nan 8.190 nan 0.000 0.445 170 K N -0.132 120.293 120.400 0.041 0.000 2.097 170 K HA -0.168 4.151 4.320 -0.001 0.000 0.206 170 K C 1.650 178.273 176.600 0.038 0.000 1.049 170 K CA 1.638 57.947 56.287 0.037 0.000 0.933 170 K CB -0.287 32.238 32.500 0.041 0.000 0.717 170 K HN 0.436 nan 8.250 nan 0.000 0.442 171 D N -0.053 120.383 120.400 0.059 0.000 2.363 171 D HA -0.048 4.591 4.640 -0.001 0.000 0.226 171 D C 1.054 177.351 176.300 -0.004 0.000 1.020 171 D CA 0.997 55.015 54.000 0.030 0.000 0.892 171 D CB 0.267 41.103 40.800 0.059 0.000 0.900 171 D HN 0.343 nan 8.370 nan 0.000 0.531 172 T N -3.446 111.117 114.554 0.016 0.000 3.091 172 T HA 0.065 4.415 4.350 -0.001 0.000 0.277 172 T C 1.148 175.854 174.700 0.011 0.000 0.996 172 T CA -0.378 61.730 62.100 0.015 0.000 0.897 172 T CB 0.529 69.416 68.868 0.031 0.000 1.109 172 T HN -0.209 nan 8.240 nan 0.000 0.534 173 D N 1.658 122.061 120.400 0.006 0.000 2.178 173 D HA -0.009 4.630 4.640 -0.001 0.000 0.201 173 D C 0.932 177.231 176.300 -0.002 0.000 0.980 173 D CA 0.982 54.982 54.000 -0.001 0.000 0.842 173 D CB 0.335 41.138 40.800 0.005 0.000 0.948 173 D HN 0.422 nan 8.370 nan 0.000 0.472 174 R N -0.363 120.143 120.500 0.009 0.000 2.888 174 R HA 0.307 4.647 4.340 -0.001 0.000 0.264 174 R C -1.122 175.191 176.300 0.021 0.000 1.045 174 R CA -0.947 55.165 56.100 0.020 0.000 0.962 174 R CB 0.970 31.286 30.300 0.028 0.000 1.210 174 R HN -0.058 nan 8.270 nan 0.000 0.479 175 D N 1.580 121.998 120.400 0.030 0.000 2.586 175 D HA -0.074 4.565 4.640 -0.001 0.000 0.234 175 D C -0.432 175.781 176.300 -0.145 0.000 1.132 175 D CA 1.014 54.961 54.000 -0.088 0.000 0.860 175 D CB 0.287 41.037 40.800 -0.084 0.000 1.159 175 D HN 0.243 nan 8.370 nan 0.000 0.490 176 N N 3.014 121.542 118.700 -0.287 0.000 2.623 176 N HA 0.157 4.896 4.740 -0.001 0.000 0.256 176 N C -1.176 174.152 175.510 -0.303 0.000 1.045 176 N CA -0.484 52.446 53.050 -0.200 0.000 0.863 176 N CB 0.138 38.528 38.487 -0.163 0.000 1.182 176 N HN 0.066 nan 8.380 nan 0.000 0.523 181 D N 1.459 121.883 120.400 0.041 0.000 2.178 181 D HA -0.153 4.487 4.640 -0.001 0.000 0.202 181 D C 1.210 177.534 176.300 0.040 0.000 0.974 181 D CA 1.615 55.638 54.000 0.040 0.000 0.841 181 D CB -0.541 40.281 40.800 0.037 0.000 0.953 181 D HN 0.693 nan 8.370 nan 0.000 0.478 182 E N 0.758 120.982 120.200 0.039 0.000 2.152 182 E HA 0.033 4.383 4.350 -0.001 0.000 0.192 182 E C 2.286 178.924 176.600 0.063 0.000 0.983 182 E CA 0.884 57.311 56.400 0.045 0.000 0.818 182 E CB -0.140 29.576 29.700 0.027 0.000 0.758 182 E HN 0.381 nan 8.360 nan 0.000 0.467 183 A N 2.215 125.062 122.820 0.045 0.000 1.902 183 A HA -0.238 4.081 4.320 -0.001 0.000 0.217 183 A C 2.130 179.758 177.584 0.074 0.000 1.181 183 A CA 1.596 53.669 52.037 0.060 0.000 0.623 183 A CB -0.399 18.620 19.000 0.032 0.000 0.818 183 A HN 0.071 nan 8.150 nan 0.000 0.443 184 K N -0.276 120.149 120.400 0.041 0.000 2.057 184 K HA -0.072 4.247 4.320 -0.001 0.000 0.207 184 K C 2.068 178.679 176.600 0.018 0.000 1.049 184 K CA 1.238 57.530 56.287 0.008 0.000 0.931 184 K CB -0.309 32.188 32.500 -0.006 0.000 0.714 184 K HN 0.358 nan 8.250 nan 0.000 0.440 185 A N -0.082 122.767 122.820 0.048 0.000 2.014 185 A HA -0.145 4.174 4.320 -0.001 0.000 0.218 185 A C 1.832 179.466 177.584 0.083 0.000 1.163 185 A CA 0.849 52.915 52.037 0.049 0.000 0.652 185 A CB -0.575 18.459 19.000 0.056 0.000 0.808 185 A HN 0.532 nan 8.150 nan 0.000 0.449 186 Y N -0.156 120.133 120.300 -0.017 0.000 2.516 186 Y HA 0.252 4.802 4.550 0.000 0.000 0.291 186 Y C 1.684 177.570 175.900 -0.022 0.000 1.131 186 Y CA 0.778 58.869 58.100 -0.015 0.000 1.281 186 Y CB 0.066 38.520 38.460 -0.009 0.000 1.013 186 Y HN 0.465 nan 8.280 nan 0.000 0.554 187 G N -0.355 108.461 108.800 0.027 0.000 2.141 187 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.231 187 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.231 187 G C 0.853 175.762 174.900 0.015 0.000 0.984 187 G CA 0.399 45.478 45.100 -0.035 0.000 0.660 187 G HN 0.409 nan 8.290 nan 0.000 0.525 188 L N 0.122 121.397 121.223 0.085 0.000 2.240 188 L HA 0.369 4.709 4.340 -0.001 0.000 0.211 188 L C 1.754 178.629 176.870 0.007 0.000 1.106 188 L CA 1.369 56.253 54.840 0.072 0.000 0.793 188 L CB -0.193 41.926 42.059 0.100 0.000 0.927 188 L HN 0.652 nan 8.230 nan 0.000 0.446 189 I N -6.039 114.516 120.570 -0.024 0.000 3.239 189 I HA 0.369 4.539 4.170 -0.001 0.000 0.314 189 I C -0.354 175.666 176.117 -0.162 0.000 1.126 189 I CA -0.812 60.438 61.300 -0.083 0.000 0.973 189 I CB 1.857 39.826 38.000 -0.052 0.000 1.252 189 I HN -0.236 nan 8.210 nan 0.000 0.463 190 D N -0.725 119.495 120.400 -0.300 0.000 2.431 190 D HA 0.158 4.797 4.640 -0.001 0.000 0.227 190 D C -0.183 175.683 176.300 -0.723 0.000 1.030 190 D CA 0.946 54.627 54.000 -0.531 0.000 0.897 190 D CB 0.522 40.931 40.800 -0.653 0.000 1.058 190 D HN 0.445 nan 8.370 nan 0.000 0.500 191 H N 0.012 118.976 119.070 -0.176 0.000 2.856 191 H HA 0.326 4.882 4.556 -0.001 0.000 0.355 191 H C -0.806 174.557 175.328 0.058 0.000 1.079 191 H CA -0.488 55.532 56.048 -0.047 0.000 1.240 191 H CB 2.285 32.039 29.762 -0.014 0.000 1.701 191 H HN -0.274 nan 8.280 nan 0.000 0.527 192 V N 5.320 125.351 119.914 0.196 0.000 2.383 192 V HA 0.248 4.367 4.120 -0.001 0.000 0.275 192 V C 0.805 177.003 176.094 0.174 0.000 1.036 192 V CA -0.533 61.864 62.300 0.161 0.000 0.889 192 V CB 0.719 32.603 31.823 0.102 0.000 0.985 192 V HN 0.533 nan 8.190 nan 0.000 0.459 193 I N 1.643 122.318 120.570 0.174 0.000 2.433 193 I HA 0.618 4.787 4.170 -0.001 0.000 0.292 193 I C 0.558 176.721 176.117 0.075 0.000 1.001 193 I CA -0.397 60.975 61.300 0.120 0.000 1.119 193 I CB 2.110 40.171 38.000 0.103 0.000 1.289 193 I HN 0.711 nan 8.210 nan 0.000 0.438 194 E N 3.896 124.127 120.200 0.051 0.000 2.364 194 E HA 0.153 4.502 4.350 -0.001 0.000 0.203 194 E C -0.154 176.460 176.600 0.024 0.000 0.888 194 E CA 0.152 56.576 56.400 0.039 0.000 0.989 194 E CB 0.869 30.591 29.700 0.036 0.000 0.985 194 E HN 0.684 nan 8.360 nan 0.000 0.499 195 S N -0.455 115.254 115.700 0.015 0.000 2.540 195 S HA 0.351 4.821 4.470 -0.001 0.000 0.275 195 S C 0.124 174.717 174.600 -0.012 0.000 1.123 195 S CA -0.688 57.513 58.200 0.003 0.000 0.907 195 S CB 1.904 65.106 63.200 0.003 0.000 1.081 195 S HN 0.248 nan 8.310 nan 0.000 0.476 196 R N 2.273 122.761 120.500 -0.019 0.000 2.073 196 R HA -0.002 4.338 4.340 -0.001 0.000 0.234 196 R C 1.682 177.962 176.300 -0.034 0.000 1.134 196 R CA 2.168 58.246 56.100 -0.037 0.000 0.952 196 R CB -0.176 30.103 30.300 -0.036 0.000 0.850 196 R HN 0.764 nan 8.270 nan 0.000 0.433 197 E N 0.071 120.258 120.200 -0.022 0.000 2.072 197 E HA 0.019 4.368 4.350 -0.001 0.000 0.190 197 E C 0.633 177.224 176.600 -0.016 0.000 0.982 197 E CA 0.515 56.904 56.400 -0.019 0.000 0.803 197 E CB -0.051 29.641 29.700 -0.013 0.000 0.755 197 E HN 0.468 nan 8.360 nan 0.000 0.453 198 A N 0.000 122.814 122.820 -0.011 0.000 2.254 198 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 198 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 198 A CB 0.000 19.001 19.000 0.001 0.000 0.831 198 A HN 0.000 nan 8.150 nan 0.000 0.486