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 3n59_1_U DATA FIRST_RESID 2 DATA SEQUENCE ELIVNVINGP NLGRLGRXXX XXXXGTTHDE LVALIEREAA ELGLKAVVRQ DATA SEQUENCE SDSEAQLLDW IHQAADAAEP VILNAGGLTH TSVALRDACA ELSAPLIEVH DATA SEQUENCE ISNVHAREEF RRHSYLSPIA TGVIVGLGIQ GYLLALRYLA EH 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.598 176.600 -0.003 0.000 1.382 2 E CA 0.000 56.397 56.400 -0.004 0.000 0.976 2 E CB 0.000 29.697 29.700 -0.006 0.000 0.812 3 L N 2.853 124.074 121.223 -0.003 0.000 2.302 3 L HA 0.495 4.835 4.340 0.000 0.000 0.285 3 L C -0.063 176.806 176.870 -0.002 0.000 1.090 3 L CA -0.710 54.129 54.840 -0.001 0.000 0.866 3 L CB 0.301 42.360 42.059 -0.000 0.000 1.244 3 L HN 0.626 nan 8.230 nan 0.000 0.435 4 I N 3.289 123.858 120.570 -0.002 0.000 2.556 4 I HA 0.069 4.239 4.170 0.000 0.000 0.284 4 I C 0.155 176.270 176.117 -0.003 0.000 1.114 4 I CA 0.411 61.707 61.300 -0.007 0.000 1.418 4 I CB 1.014 39.008 38.000 -0.010 0.000 1.394 4 I HN 0.164 nan 8.210 nan 0.000 0.552 5 V N 6.898 126.807 119.914 -0.008 0.000 2.487 5 V HA 0.360 4.480 4.120 0.000 0.000 0.298 5 V C -0.225 175.857 176.094 -0.019 0.000 1.028 5 V CA -0.902 61.397 62.300 -0.001 0.000 0.860 5 V CB 1.629 33.459 31.823 0.011 0.000 0.991 5 V HN 0.626 nan 8.190 nan 0.000 0.427 6 N N 3.635 122.325 118.700 -0.017 0.000 2.414 6 N HA 0.375 5.115 4.740 0.000 0.000 0.256 6 N C -0.718 174.775 175.510 -0.028 0.000 1.029 6 N CA -0.183 52.839 53.050 -0.046 0.000 0.948 6 N CB 2.157 40.619 38.487 -0.043 0.000 1.102 6 N HN 0.382 nan 8.380 nan 0.000 0.496 7 V N 4.452 124.335 119.914 -0.052 0.000 2.328 7 V HA 0.433 4.553 4.120 0.000 0.000 0.278 7 V C 0.373 176.447 176.094 -0.034 0.000 1.021 7 V CA -0.565 61.731 62.300 -0.007 0.000 0.838 7 V CB 0.662 32.476 31.823 -0.016 0.000 0.999 7 V HN 0.473 nan 8.190 nan 0.000 0.447 8 I N 5.130 125.719 120.570 0.032 0.000 2.389 8 I HA 0.457 4.627 4.170 0.000 0.000 0.288 8 I C -0.347 175.844 176.117 0.123 0.000 0.999 8 I CA -0.364 60.969 61.300 0.055 0.000 1.129 8 I CB 1.610 39.674 38.000 0.106 0.000 1.288 8 I HN 0.497 nan 8.210 nan 0.000 0.444 9 N N 4.424 123.212 118.700 0.146 0.000 2.400 9 N HA 0.464 5.204 4.740 0.000 0.000 0.288 9 N C 0.096 175.689 175.510 0.138 0.000 1.024 9 N CA -0.207 52.940 53.050 0.161 0.000 0.894 9 N CB 2.401 41.015 38.487 0.213 0.000 1.173 9 N HN 0.749 nan 8.380 nan 0.000 0.487 10 G N 1.398 110.257 108.800 0.100 0.000 2.509 10 G HA2 0.373 4.333 3.960 0.000 0.000 0.269 10 G HA3 0.373 4.333 3.960 0.000 0.000 0.269 10 G C -2.562 172.372 174.900 0.055 0.000 1.416 10 G CA -1.081 44.063 45.100 0.074 0.000 1.052 10 G HN 0.285 nan 8.290 nan 0.000 0.542 11 P HA 0.060 nan 4.420 nan 0.000 0.264 11 P C -0.057 177.269 177.300 0.043 0.000 1.183 11 P CA 0.390 63.510 63.100 0.034 0.000 0.763 11 P CB 0.384 32.105 31.700 0.034 0.000 0.807 12 N N 0.374 119.092 118.700 0.030 0.000 2.936 12 N HA -0.180 4.560 4.740 0.000 0.000 0.236 12 N C 0.638 176.173 175.510 0.041 0.000 0.930 12 N CA 0.874 53.945 53.050 0.036 0.000 0.966 12 N CB -1.769 36.750 38.487 0.053 0.000 1.090 12 N HN 0.359 nan 8.380 nan 0.000 0.592 13 L N 0.308 121.555 121.223 0.040 0.000 2.492 13 L HA 0.119 4.459 4.340 0.000 0.000 0.223 13 L C 2.329 179.215 176.870 0.026 0.000 1.132 13 L CA 1.125 56.007 54.840 0.070 0.000 0.850 13 L CB -0.106 42.022 42.059 0.116 0.000 0.966 13 L HN 0.311 nan 8.230 nan 0.000 0.454 14 G N -0.503 108.245 108.800 -0.087 0.000 2.534 14 G HA2 -0.138 3.822 3.960 0.000 0.000 0.217 14 G HA3 -0.138 3.822 3.960 0.000 0.000 0.217 14 G C 1.467 176.360 174.900 -0.012 0.000 1.128 14 G CA -0.076 44.937 45.100 -0.145 0.000 0.784 14 G HN 0.157 nan 8.290 nan 0.000 0.542 15 R N -0.305 120.203 120.500 0.014 0.000 2.325 15 R HA 0.181 4.521 4.340 0.000 0.000 0.214 15 R C 0.095 176.424 176.300 0.049 0.000 0.961 15 R CA -0.519 55.599 56.100 0.030 0.000 1.086 15 R CB -0.627 29.690 30.300 0.029 0.000 1.037 15 R HN 0.272 nan 8.270 nan 0.000 0.493 16 L N 0.769 122.035 121.223 0.072 0.000 2.513 16 L HA 0.124 4.464 4.340 0.000 0.000 0.272 16 L C 1.251 178.156 176.870 0.058 0.000 1.187 16 L CA 1.474 56.361 54.840 0.078 0.000 0.895 16 L CB 0.598 42.721 42.059 0.108 0.000 1.147 16 L HN 0.603 nan 8.230 nan 0.000 0.483 17 G N 2.749 111.577 108.800 0.046 0.000 2.184 17 G HA2 -0.203 3.757 3.960 0.000 0.000 0.206 17 G HA3 -0.203 3.757 3.960 0.000 0.000 0.206 17 G C 0.360 175.278 174.900 0.030 0.000 0.995 17 G CA 0.107 45.228 45.100 0.034 0.000 0.651 17 G HN 0.600 nan 8.290 nan 0.000 0.511 27 T N 3.257 117.819 114.554 0.013 0.000 2.817 27 T HA 0.459 4.809 4.350 0.000 0.000 0.295 27 T C 0.873 175.578 174.700 0.008 0.000 0.958 27 T CA 0.811 62.913 62.100 0.002 0.000 1.157 27 T CB 0.962 69.826 68.868 -0.007 0.000 0.898 27 T HN 0.661 nan 8.240 nan 0.000 0.536 28 T N 0.566 115.123 114.554 0.006 0.000 2.816 28 T HA 0.150 4.500 4.350 0.000 0.000 0.282 28 T C 1.298 176.009 174.700 0.019 0.000 0.993 28 T CA -0.708 61.408 62.100 0.027 0.000 0.994 28 T CB 0.756 69.641 68.868 0.028 0.000 1.025 28 T HN 0.671 nan 8.240 nan 0.000 0.529 29 H N 0.344 119.395 119.070 -0.031 0.000 2.389 29 H HA -0.089 4.467 4.556 0.000 0.000 0.299 29 H C 1.213 176.502 175.328 -0.064 0.000 1.081 29 H CA 1.982 57.997 56.048 -0.054 0.000 1.345 29 H CB -0.100 29.638 29.762 -0.039 0.000 1.393 29 H HN 0.664 nan 8.280 nan 0.000 0.520 30 D N 0.673 121.098 120.400 0.042 0.000 2.123 30 D HA -0.134 4.506 4.640 0.000 0.000 0.196 30 D C 2.083 178.337 176.300 -0.077 0.000 0.992 30 D CA 1.014 55.009 54.000 -0.009 0.000 0.833 30 D CB -0.209 40.603 40.800 0.019 0.000 0.954 30 D HN 0.596 nan 8.370 nan 0.000 0.455 31 E N -0.126 120.031 120.200 -0.072 0.000 2.150 31 E HA -0.121 4.229 4.350 0.000 0.000 0.193 31 E C 2.024 178.545 176.600 -0.132 0.000 0.985 31 E CA 0.136 56.489 56.400 -0.079 0.000 0.814 31 E CB -0.001 29.669 29.700 -0.050 0.000 0.752 31 E HN 0.112 nan 8.360 nan 0.000 0.466 32 L N 0.608 121.705 121.223 -0.210 0.000 2.056 32 L HA -0.142 4.198 4.340 0.000 0.000 0.207 32 L C 2.149 178.816 176.870 -0.339 0.000 1.078 32 L CA 1.270 55.925 54.840 -0.309 0.000 0.749 32 L CB -0.249 41.536 42.059 -0.456 0.000 0.901 32 L HN -0.064 nan 8.230 nan 0.000 0.433 33 V N 0.225 119.924 119.914 -0.357 0.000 2.255 33 V HA -0.341 3.779 4.120 0.000 0.000 0.247 33 V C 2.813 178.809 176.094 -0.163 0.000 1.051 33 V CA 1.838 63.981 62.300 -0.262 0.000 1.018 33 V CB -1.455 30.254 31.823 -0.190 0.000 0.641 33 V HN 0.617 nan 8.190 nan 0.000 0.445 34 A N -0.479 122.265 122.820 -0.126 0.000 1.902 34 A HA -0.165 4.155 4.320 0.000 0.000 0.217 34 A C 2.224 179.760 177.584 -0.080 0.000 1.181 34 A CA 1.899 53.885 52.037 -0.085 0.000 0.623 34 A CB -0.551 18.410 19.000 -0.064 0.000 0.818 34 A HN 0.506 nan 8.150 nan 0.000 0.443 35 L N -0.702 120.465 121.223 -0.094 0.000 2.056 35 L HA -0.158 4.182 4.340 0.000 0.000 0.207 35 L C 2.484 179.312 176.870 -0.070 0.000 1.078 35 L CA 1.218 56.014 54.840 -0.073 0.000 0.749 35 L CB -0.450 41.565 42.059 -0.073 0.000 0.901 35 L HN 0.379 nan 8.230 nan 0.000 0.433 36 I N -0.423 120.083 120.570 -0.106 0.000 2.202 36 I HA -0.271 3.899 4.170 0.000 0.000 0.242 36 I C 2.437 178.517 176.117 -0.062 0.000 1.091 36 I CA 1.309 62.557 61.300 -0.087 0.000 1.368 36 I CB -0.283 37.631 38.000 -0.144 0.000 1.058 36 I HN 0.261 nan 8.210 nan 0.000 0.410 37 E N 0.429 120.584 120.200 -0.074 0.000 2.085 37 E HA -0.272 4.078 4.350 0.000 0.000 0.194 37 E C 2.311 178.887 176.600 -0.038 0.000 0.994 37 E CA 1.079 57.446 56.400 -0.056 0.000 0.801 37 E CB -0.125 29.539 29.700 -0.061 0.000 0.743 37 E HN 0.325 nan 8.360 nan 0.000 0.453 38 R N 0.961 121.439 120.500 -0.037 0.000 2.070 38 R HA -0.204 4.136 4.340 0.000 0.000 0.233 38 R C 2.240 178.529 176.300 -0.017 0.000 1.137 38 R CA 1.786 57.870 56.100 -0.026 0.000 0.945 38 R CB -0.085 30.200 30.300 -0.025 0.000 0.845 38 R HN 0.002 nan 8.270 nan 0.000 0.430 39 E N 0.300 120.491 120.200 -0.015 0.000 2.077 39 E HA -0.146 4.204 4.350 0.000 0.000 0.193 39 E C 1.667 178.267 176.600 -0.000 0.000 0.989 39 E CA 1.682 58.080 56.400 -0.003 0.000 0.800 39 E CB -0.188 29.515 29.700 0.005 0.000 0.746 39 E HN 0.453 nan 8.360 nan 0.000 0.452 40 A N 0.826 123.643 122.820 -0.005 0.000 1.877 40 A HA -0.077 4.243 4.320 0.000 0.000 0.216 40 A C 2.478 180.059 177.584 -0.006 0.000 1.186 40 A CA 2.180 54.215 52.037 -0.003 0.000 0.620 40 A CB -1.176 17.818 19.000 -0.010 0.000 0.822 40 A HN 0.400 nan 8.150 nan 0.000 0.443 41 A N -0.603 122.210 122.820 -0.011 0.000 1.940 41 A HA -0.172 4.148 4.320 0.000 0.000 0.219 41 A C 1.925 179.505 177.584 -0.008 0.000 1.176 41 A CA 2.142 54.172 52.037 -0.011 0.000 0.631 41 A CB -0.479 18.512 19.000 -0.014 0.000 0.814 41 A HN 0.536 nan 8.150 nan 0.000 0.446 42 E N -0.348 119.849 120.200 -0.006 0.000 2.204 42 E HA -0.046 4.304 4.350 0.000 0.000 0.194 42 E C 1.433 178.032 176.600 -0.002 0.000 0.989 42 E CA 0.825 57.223 56.400 -0.004 0.000 0.824 42 E CB -0.207 29.492 29.700 -0.002 0.000 0.756 42 E HN 0.620 nan 8.360 nan 0.000 0.477 43 L N -1.585 119.638 121.223 0.000 0.000 2.607 43 L HA 0.311 4.651 4.340 0.000 0.000 0.228 43 L C 1.139 178.008 176.870 -0.002 0.000 1.123 43 L CA 0.264 55.105 54.840 0.001 0.000 0.890 43 L CB 0.428 42.492 42.059 0.008 0.000 1.103 43 L HN 0.293 nan 8.230 nan 0.000 0.468 44 G N 0.630 109.428 108.800 -0.004 0.000 2.149 44 G HA2 -0.237 3.723 3.960 0.000 0.000 0.235 44 G HA3 -0.237 3.723 3.960 0.000 0.000 0.235 44 G C -0.121 174.776 174.900 -0.005 0.000 1.018 44 G CA -0.024 45.073 45.100 -0.006 0.000 0.728 44 G HN 0.218 nan 8.290 nan 0.000 0.508 45 L N -1.135 120.085 121.223 -0.004 0.000 2.286 45 L HA 0.768 5.108 4.340 0.000 0.000 0.265 45 L C 0.325 177.190 176.870 -0.009 0.000 1.012 45 L CA -1.218 53.620 54.840 -0.004 0.000 0.818 45 L CB 2.076 44.136 42.059 0.002 0.000 1.337 45 L HN 0.072 nan 8.230 nan 0.000 0.438 46 K N 1.194 121.587 120.400 -0.011 0.000 2.450 46 K HA 0.695 5.015 4.320 0.000 0.000 0.257 46 K C -1.171 175.414 176.600 -0.025 0.000 0.953 46 K CA -0.455 55.821 56.287 -0.019 0.000 0.844 46 K CB 1.715 34.204 32.500 -0.018 0.000 1.103 46 K HN 0.700 nan 8.250 nan 0.000 0.429 47 A N 3.514 126.314 122.820 -0.034 0.000 2.301 47 A HA 0.451 4.771 4.320 0.000 0.000 0.298 47 A C -0.676 176.867 177.584 -0.068 0.000 1.185 47 A CA -0.630 51.379 52.037 -0.045 0.000 0.830 47 A CB 1.026 19.998 19.000 -0.047 0.000 1.112 47 A HN 0.467 nan 8.150 nan 0.000 0.508 48 V N 4.391 124.254 119.914 -0.085 0.000 2.293 48 V HA 0.249 4.369 4.120 0.000 0.000 0.275 48 V C -0.269 175.724 176.094 -0.168 0.000 1.021 48 V CA -0.416 61.809 62.300 -0.126 0.000 0.815 48 V CB 0.934 32.675 31.823 -0.137 0.000 1.025 48 V HN 0.604 nan 8.190 nan 0.000 0.448 49 V N 6.350 126.166 119.914 -0.163 0.000 2.383 49 V HA 0.564 4.684 4.120 0.000 0.000 0.275 49 V C 0.266 176.245 176.094 -0.191 0.000 1.036 49 V CA -0.518 61.680 62.300 -0.169 0.000 0.889 49 V CB 0.981 32.700 31.823 -0.175 0.000 0.985 49 V HN 0.785 nan 8.190 nan 0.000 0.459 50 R N 3.557 123.899 120.500 -0.262 0.000 2.673 50 R HA 0.593 4.933 4.340 0.000 0.000 0.281 50 R C -1.251 174.945 176.300 -0.173 0.000 0.991 50 R CA -0.803 55.041 56.100 -0.427 0.000 0.896 50 R CB 2.715 32.259 30.300 -1.260 0.000 1.201 50 R HN 0.612 nan 8.270 nan 0.000 0.457 51 Q N 1.526 121.321 119.800 -0.008 0.000 2.347 51 Q HA 0.483 4.823 4.340 0.000 0.000 0.271 51 Q C -1.653 174.505 176.000 0.264 0.000 1.064 51 Q CA -0.236 55.615 55.803 0.081 0.000 0.800 51 Q CB 2.668 31.207 28.738 -0.332 0.000 1.304 51 Q HN 0.633 nan 8.270 nan 0.000 0.438 52 S N 2.156 118.001 115.700 0.242 0.000 2.537 52 S HA 0.349 4.819 4.470 0.000 0.000 0.270 52 S C -0.675 173.945 174.600 0.033 0.000 1.142 52 S CA -0.465 57.802 58.200 0.112 0.000 0.870 52 S CB 1.103 64.301 63.200 -0.003 0.000 1.112 52 S HN 0.584 nan 8.310 nan 0.000 0.466 53 D N 1.573 121.971 120.400 -0.003 0.000 2.347 53 D HA 0.117 4.757 4.640 0.000 0.000 0.213 53 D C 0.539 176.822 176.300 -0.029 0.000 0.985 53 D CA 0.593 54.587 54.000 -0.009 0.000 0.879 53 D CB 0.311 41.105 40.800 -0.010 0.000 0.919 53 D HN 0.346 nan 8.370 nan 0.000 0.526 54 S N 0.440 116.103 115.700 -0.061 0.000 2.489 54 S HA 0.061 4.531 4.470 0.000 0.000 0.277 54 S C 1.111 175.644 174.600 -0.111 0.000 1.230 54 S CA -0.559 57.588 58.200 -0.089 0.000 1.053 54 S CB 1.710 64.839 63.200 -0.118 0.000 0.955 54 S HN 0.050 nan 8.310 nan 0.000 0.488 55 E N 4.194 124.343 120.200 -0.085 0.000 2.072 55 E HA -0.118 4.232 4.350 0.000 0.000 0.191 55 E C 1.991 178.516 176.600 -0.125 0.000 0.985 55 E CA 1.194 57.543 56.400 -0.085 0.000 0.801 55 E CB -0.260 29.406 29.700 -0.057 0.000 0.750 55 E HN 0.865 nan 8.360 nan 0.000 0.452 56 A N 0.811 123.555 122.820 -0.127 0.000 1.940 56 A HA -0.264 4.056 4.320 0.000 0.000 0.219 56 A C 2.112 179.551 177.584 -0.242 0.000 1.176 56 A CA 1.837 53.789 52.037 -0.140 0.000 0.631 56 A CB -0.604 18.332 19.000 -0.107 0.000 0.814 56 A HN 0.288 nan 8.150 nan 0.000 0.446 57 Q N 0.050 119.649 119.800 -0.335 0.000 2.079 57 Q HA -0.048 4.292 4.340 0.000 0.000 0.200 57 Q C 1.844 177.353 176.000 -0.819 0.000 0.974 57 Q CA 1.678 57.101 55.803 -0.633 0.000 0.840 57 Q CB -0.531 27.803 28.738 -0.672 0.000 0.898 57 Q HN 0.656 nan 8.270 nan 0.000 0.430 58 L N -0.334 120.618 121.223 -0.451 0.000 2.046 58 L HA -0.192 4.148 4.340 0.000 0.000 0.208 58 L C 2.375 179.140 176.870 -0.175 0.000 1.077 58 L CA 1.028 55.763 54.840 -0.176 0.000 0.747 58 L CB -0.585 41.451 42.059 -0.039 0.000 0.896 58 L HN 0.265 nan 8.230 nan 0.000 0.432 59 L N -0.367 120.702 121.223 -0.255 0.000 2.012 59 L HA -0.258 4.082 4.340 0.000 0.000 0.210 59 L C 2.382 178.853 176.870 -0.666 0.000 1.073 59 L CA 1.371 55.971 54.840 -0.399 0.000 0.748 59 L CB -0.632 41.273 42.059 -0.257 0.000 0.891 59 L HN 0.295 nan 8.230 nan 0.000 0.431 60 D N -0.472 119.695 120.400 -0.388 0.000 2.116 60 D HA -0.237 4.404 4.640 0.000 0.000 0.193 60 D C 2.010 178.269 176.300 -0.069 0.000 0.998 60 D CA 1.394 55.278 54.000 -0.193 0.000 0.836 60 D CB -0.068 40.587 40.800 -0.242 0.000 0.951 60 D HN 0.234 nan 8.370 nan 0.000 0.449 61 W N 0.616 121.856 121.300 -0.100 0.000 2.388 61 W HA -0.043 4.617 4.660 0.000 0.000 0.294 61 W C 2.198 178.673 176.519 -0.074 0.000 1.212 61 W CA 0.065 57.374 57.345 -0.060 0.000 1.271 61 W CB -0.785 28.649 29.460 -0.043 0.000 1.126 61 W HN 0.098 nan 8.180 nan 0.000 0.535 62 I N -0.439 120.162 120.570 0.051 0.000 2.315 62 I HA -0.254 3.916 4.170 0.000 0.000 0.248 62 I C 1.982 178.117 176.117 0.029 0.000 1.117 62 I CA 1.532 62.827 61.300 -0.010 0.000 1.404 62 I CB -1.649 36.296 38.000 -0.091 0.000 1.071 62 I HN 0.156 nan 8.210 nan 0.000 0.419 63 H N 0.097 119.211 119.070 0.073 0.000 2.353 63 H HA -0.197 4.359 4.556 0.000 0.000 0.300 63 H C 2.344 177.711 175.328 0.065 0.000 1.090 63 H CA 1.189 57.269 56.048 0.052 0.000 1.327 63 H CB -0.024 29.756 29.762 0.031 0.000 1.383 63 H HN 0.246 nan 8.280 nan 0.000 0.508 64 Q N 0.753 120.675 119.800 0.203 0.000 2.045 64 Q HA -0.184 4.156 4.340 0.000 0.000 0.206 64 Q C 2.510 178.578 176.000 0.113 0.000 0.991 64 Q CA 1.837 57.734 55.803 0.156 0.000 0.851 64 Q CB -0.240 28.611 28.738 0.189 0.000 0.911 64 Q HN 0.522 nan 8.270 nan 0.000 0.418 65 A N -0.248 122.636 122.820 0.105 0.000 1.969 65 A HA -0.032 4.288 4.320 0.000 0.000 0.218 65 A C 2.170 179.796 177.584 0.069 0.000 1.169 65 A CA 1.522 53.603 52.037 0.073 0.000 0.635 65 A CB -0.865 18.172 19.000 0.063 0.000 0.810 65 A HN 0.464 nan 8.150 nan 0.000 0.445 66 A N 0.232 123.104 122.820 0.087 0.000 1.873 66 A HA -0.160 4.160 4.320 0.000 0.000 0.215 66 A C 1.761 179.384 177.584 0.064 0.000 1.186 66 A CA 1.762 53.846 52.037 0.079 0.000 0.616 66 A CB -0.504 18.557 19.000 0.102 0.000 0.823 66 A HN 0.445 nan 8.150 nan 0.000 0.442 67 D N 0.092 120.533 120.400 0.069 0.000 2.144 67 D HA -0.018 4.622 4.640 0.000 0.000 0.200 67 D C 1.973 178.298 176.300 0.042 0.000 0.978 67 D CA 1.498 55.529 54.000 0.051 0.000 0.833 67 D CB -0.303 40.529 40.800 0.053 0.000 0.961 67 D HN 0.439 nan 8.370 nan 0.000 0.470 68 A N 0.260 123.107 122.820 0.046 0.000 2.208 68 A HA 0.427 4.747 4.320 0.000 0.000 0.209 68 A C 1.289 178.892 177.584 0.032 0.000 1.161 68 A CA 0.965 53.024 52.037 0.036 0.000 0.782 68 A CB -0.121 18.900 19.000 0.035 0.000 0.816 68 A HN 0.220 nan 8.150 nan 0.000 0.477 69 A N -0.203 122.639 122.820 0.036 0.000 2.739 69 A HA -0.179 4.141 4.320 0.000 0.000 0.296 69 A C -0.085 177.519 177.584 0.032 0.000 1.488 69 A CA 1.236 53.293 52.037 0.034 0.000 0.746 69 A CB -2.257 16.761 19.000 0.029 0.000 1.047 69 A HN 0.663 nan 8.150 nan 0.000 0.477 70 E N -0.059 120.161 120.200 0.033 0.000 2.191 70 E HA 0.517 4.867 4.350 0.000 0.000 0.274 70 E C -2.518 174.101 176.600 0.032 0.000 0.948 70 E CA -2.342 54.075 56.400 0.028 0.000 0.802 70 E CB 1.074 30.788 29.700 0.022 0.000 1.137 70 E HN 0.338 nan 8.360 nan 0.000 0.397 71 P HA 0.003 nan 4.420 nan 0.000 0.269 71 P C -1.027 176.293 177.300 0.034 0.000 1.215 71 P CA -0.101 63.023 63.100 0.040 0.000 0.780 71 P CB 0.559 32.288 31.700 0.048 0.000 0.898 72 V N 3.686 123.621 119.914 0.035 0.000 2.577 72 V HA 0.374 4.494 4.120 0.000 0.000 0.303 72 V C 0.064 176.173 176.094 0.026 0.000 1.042 72 V CA -0.441 61.876 62.300 0.029 0.000 0.872 72 V CB 1.745 33.585 31.823 0.030 0.000 0.998 72 V HN 0.362 nan 8.190 nan 0.000 0.423 73 I N 5.629 126.219 120.570 0.033 0.000 2.307 73 I HA 0.408 4.578 4.170 0.000 0.000 0.289 73 I C -0.793 175.347 176.117 0.039 0.000 1.021 73 I CA -0.454 60.866 61.300 0.033 0.000 1.224 73 I CB 1.465 39.512 38.000 0.079 0.000 1.376 73 I HN 0.373 nan 8.210 nan 0.000 0.470 74 L N 7.943 129.160 121.223 -0.010 0.000 2.325 74 L HA 0.510 4.850 4.340 0.000 0.000 0.281 74 L C -0.635 176.184 176.870 -0.086 0.000 1.004 74 L CA -0.120 54.712 54.840 -0.013 0.000 0.823 74 L CB 1.234 43.281 42.059 -0.019 0.000 1.236 74 L HN 0.446 nan 8.230 nan 0.000 0.415 75 N N 3.847 122.528 118.700 -0.032 0.000 2.626 75 N HA 0.429 5.169 4.740 0.000 0.000 0.242 75 N C 0.066 175.545 175.510 -0.052 0.000 1.005 75 N CA 0.141 53.121 53.050 -0.116 0.000 0.905 75 N CB 1.768 40.258 38.487 0.004 0.000 1.128 75 N HN 0.727 nan 8.380 nan 0.000 0.512 76 A N 2.147 124.903 122.820 -0.107 0.000 2.251 76 A HA 0.442 4.762 4.320 0.000 0.000 0.209 76 A C 1.362 178.943 177.584 -0.005 0.000 1.187 76 A CA 0.533 52.548 52.037 -0.036 0.000 0.823 76 A CB -0.756 18.216 19.000 -0.047 0.000 0.846 76 A HN 0.885 nan 8.150 nan 0.000 0.486 77 G N -0.331 108.471 108.800 0.003 0.000 2.611 77 G HA2 -0.214 3.746 3.960 0.000 0.000 0.301 77 G HA3 -0.214 3.746 3.960 0.000 0.000 0.301 77 G C 1.291 176.261 174.900 0.116 0.000 1.233 77 G CA 0.279 45.429 45.100 0.083 0.000 0.993 77 G HN 1.292 nan 8.290 nan 0.000 0.553 78 G N -0.279 108.616 108.800 0.158 0.000 2.598 78 G HA2 0.249 4.209 3.960 0.000 0.000 0.215 78 G HA3 0.249 4.209 3.960 0.000 0.000 0.215 78 G C 1.738 176.743 174.900 0.175 0.000 1.131 78 G CA 1.090 46.340 45.100 0.251 0.000 0.785 78 G HN 0.658 nan 8.290 nan 0.000 0.539 79 L N 0.436 121.700 121.223 0.069 0.000 2.395 79 L HA -0.016 4.324 4.340 0.000 0.000 0.218 79 L C 2.893 179.764 176.870 0.002 0.000 1.130 79 L CA 0.702 55.566 54.840 0.041 0.000 0.826 79 L CB -0.525 41.544 42.059 0.017 0.000 0.941 79 L HN 0.115 nan 8.230 nan 0.000 0.451 80 T N -1.285 113.196 114.554 -0.122 0.000 2.737 80 T HA -0.199 4.151 4.350 0.000 0.000 0.269 80 T C 1.548 176.133 174.700 -0.192 0.000 1.040 80 T CA 1.401 63.356 62.100 -0.242 0.000 1.142 80 T CB -0.263 68.354 68.868 -0.419 0.000 0.861 80 T HN 0.468 nan 8.240 nan 0.000 0.456 81 H N -0.103 119.092 119.070 0.208 0.000 2.592 81 H HA 0.228 4.784 4.556 0.000 0.000 0.265 81 H C 2.254 177.833 175.328 0.418 0.000 0.955 81 H CA 1.418 57.620 56.048 0.257 0.000 1.175 81 H CB 0.142 30.050 29.762 0.243 0.000 1.433 81 H HN 0.549 nan 8.280 nan 0.000 0.537 82 T N -3.080 111.706 114.554 0.387 0.000 2.964 82 T HA 0.094 4.444 4.350 0.000 0.000 0.250 82 T C 0.990 175.724 174.700 0.056 0.000 0.982 82 T CA -0.204 62.053 62.100 0.261 0.000 0.959 82 T CB 0.118 69.079 68.868 0.155 0.000 1.141 82 T HN 0.029 nan 8.240 nan 0.000 0.494 83 S N 1.205 116.912 115.700 0.011 0.000 2.410 83 S HA 0.479 4.949 4.470 0.000 0.000 0.304 83 S C 1.050 175.491 174.600 -0.265 0.000 1.095 83 S CA -0.636 57.499 58.200 -0.108 0.000 1.089 83 S CB 0.786 63.958 63.200 -0.045 0.000 0.968 83 S HN 0.231 nan 8.310 nan 0.000 0.480 84 V N 5.768 125.453 119.914 -0.382 0.000 2.535 84 V HA -0.021 4.099 4.120 0.000 0.000 0.246 84 V C 2.622 178.621 176.094 -0.158 0.000 1.045 84 V CA 1.799 63.874 62.300 -0.376 0.000 1.058 84 V CB -1.074 30.526 31.823 -0.372 0.000 0.689 84 V HN 0.919 nan 8.190 nan 0.000 0.461 85 A N 0.146 122.898 122.820 -0.114 0.000 1.908 85 A HA -0.231 4.089 4.320 0.000 0.000 0.218 85 A C 2.164 179.727 177.584 -0.035 0.000 1.181 85 A CA 2.180 54.184 52.037 -0.055 0.000 0.627 85 A CB -0.588 18.386 19.000 -0.044 0.000 0.818 85 A HN 0.436 nan 8.150 nan 0.000 0.445 86 L N -0.129 121.066 121.223 -0.047 0.000 2.093 86 L HA -0.110 4.230 4.340 0.000 0.000 0.208 86 L C 2.503 179.365 176.870 -0.014 0.000 1.085 86 L CA 2.274 57.094 54.840 -0.033 0.000 0.755 86 L CB -0.592 41.449 42.059 -0.031 0.000 0.904 86 L HN 0.506 nan 8.230 nan 0.000 0.435 87 R N -0.582 119.909 120.500 -0.015 0.000 2.091 87 R HA -0.183 4.157 4.340 0.000 0.000 0.238 87 R C 1.795 178.108 176.300 0.020 0.000 1.136 87 R CA 1.947 58.057 56.100 0.016 0.000 0.959 87 R CB -0.420 29.901 30.300 0.035 0.000 0.856 87 R HN 0.404 nan 8.270 nan 0.000 0.437 88 D N 0.324 120.729 120.400 0.009 0.000 2.144 88 D HA -0.117 4.523 4.640 0.000 0.000 0.199 88 D C 1.739 178.068 176.300 0.049 0.000 0.984 88 D CA 1.451 55.466 54.000 0.025 0.000 0.834 88 D CB -0.182 40.628 40.800 0.016 0.000 0.955 88 D HN 0.412 nan 8.370 nan 0.000 0.465 89 A N 0.400 123.254 122.820 0.056 0.000 1.898 89 A HA -0.166 4.154 4.320 0.000 0.000 0.216 89 A C 2.505 180.129 177.584 0.066 0.000 1.181 89 A CA 1.176 53.268 52.037 0.091 0.000 0.620 89 A CB -0.859 18.155 19.000 0.024 0.000 0.819 89 A HN 0.344 nan 8.150 nan 0.000 0.442 90 C N -0.799 118.522 119.300 0.035 0.000 2.432 90 C HA 0.137 4.597 4.460 0.000 0.000 0.280 90 C C 3.187 178.201 174.990 0.039 0.000 1.353 90 C CA 0.424 59.462 59.018 0.033 0.000 1.766 90 C CB -1.382 26.371 27.740 0.021 0.000 1.924 90 C HN 0.691 nan 8.230 nan 0.000 0.509 91 A N 0.457 123.302 122.820 0.042 0.000 2.019 91 A HA -0.197 4.123 4.320 0.000 0.000 0.219 91 A C 2.066 179.676 177.584 0.043 0.000 1.164 91 A CA 1.425 53.486 52.037 0.040 0.000 0.644 91 A CB -0.496 18.527 19.000 0.039 0.000 0.805 91 A HN 0.705 nan 8.150 nan 0.000 0.449 92 E N -0.402 119.831 120.200 0.054 0.000 2.150 92 E HA -0.049 4.301 4.350 0.000 0.000 0.193 92 E C -0.180 176.452 176.600 0.052 0.000 0.985 92 E CA -0.011 56.422 56.400 0.056 0.000 0.814 92 E CB -0.230 29.518 29.700 0.081 0.000 0.752 92 E HN 0.608 nan 8.360 nan 0.000 0.466 93 L N 1.701 122.955 121.223 0.052 0.000 2.534 93 L HA -0.055 4.285 4.340 0.000 0.000 0.271 93 L C 1.650 178.544 176.870 0.041 0.000 1.178 93 L CA -0.258 54.611 54.840 0.048 0.000 0.907 93 L CB 0.726 42.812 42.059 0.044 0.000 1.164 93 L HN 0.094 nan 8.230 nan 0.000 0.482 94 S N 1.869 117.593 115.700 0.040 0.000 2.421 94 S HA 0.121 4.591 4.470 0.000 0.000 0.224 94 S C 0.961 175.585 174.600 0.040 0.000 1.035 94 S CA 0.123 58.345 58.200 0.037 0.000 0.953 94 S CB 0.132 63.353 63.200 0.034 0.000 0.810 94 S HN 0.654 nan 8.310 nan 0.000 0.497 95 A N 2.997 125.841 122.820 0.041 0.000 2.332 95 A HA 0.615 4.935 4.320 0.000 0.000 0.258 95 A C -2.461 175.153 177.584 0.050 0.000 1.087 95 A CA -1.514 50.550 52.037 0.045 0.000 0.802 95 A CB -0.682 18.343 19.000 0.042 0.000 1.042 95 A HN 0.304 nan 8.150 nan 0.000 0.489 96 P HA 0.241 nan 4.420 nan 0.000 0.265 96 P C -0.900 176.431 177.300 0.052 0.000 1.187 96 P CA 0.173 63.317 63.100 0.073 0.000 0.766 96 P CB 0.301 32.080 31.700 0.132 0.000 0.820 97 L N 4.331 125.570 121.223 0.027 0.000 2.349 97 L HA 0.489 4.829 4.340 0.000 0.000 0.278 97 L C -1.309 175.543 176.870 -0.031 0.000 0.996 97 L CA -0.333 54.510 54.840 0.006 0.000 0.825 97 L CB 0.939 43.001 42.059 0.005 0.000 1.243 97 L HN 0.123 nan 8.230 nan 0.000 0.412 98 I N 3.982 124.528 120.570 -0.039 0.000 2.362 98 I HA 0.391 4.561 4.170 0.000 0.000 0.289 98 I C 0.115 176.177 176.117 -0.092 0.000 0.994 98 I CA -0.376 60.871 61.300 -0.088 0.000 1.158 98 I CB 1.322 39.265 38.000 -0.095 0.000 1.315 98 I HN 0.730 nan 8.210 nan 0.000 0.451 99 E N 5.458 125.597 120.200 -0.102 0.000 2.259 99 E HA 0.472 4.822 4.350 0.000 0.000 0.281 99 E C -1.416 175.082 176.600 -0.171 0.000 1.027 99 E CA -0.349 55.977 56.400 -0.123 0.000 0.838 99 E CB 1.444 31.103 29.700 -0.068 0.000 1.066 99 E HN 0.402 nan 8.360 nan 0.000 0.401 100 V N 5.669 125.406 119.914 -0.296 0.000 2.540 100 V HA 0.308 4.428 4.120 0.000 0.000 0.302 100 V C -0.701 175.087 176.094 -0.511 0.000 1.035 100 V CA -0.736 61.340 62.300 -0.374 0.000 0.873 100 V CB 1.809 33.282 31.823 -0.582 0.000 0.992 100 V HN 0.706 nan 8.190 nan 0.000 0.428 101 H N 4.642 123.610 119.070 -0.169 0.000 2.589 101 H HA 0.475 5.031 4.556 0.000 0.000 0.351 101 H C 0.645 175.916 175.328 -0.094 0.000 1.074 101 H CA -0.486 55.502 56.048 -0.100 0.000 1.203 101 H CB 2.667 32.393 29.762 -0.061 0.000 1.558 101 H HN 0.490 nan 8.280 nan 0.000 0.522 102 I N 1.279 121.883 120.570 0.057 0.000 2.163 102 I HA -0.190 3.980 4.170 0.000 0.000 0.240 102 I C 1.346 177.500 176.117 0.062 0.000 1.081 102 I CA 1.030 62.366 61.300 0.059 0.000 1.353 102 I CB 0.070 38.138 38.000 0.114 0.000 1.054 102 I HN 0.424 nan 8.210 nan 0.000 0.407 103 S N 0.645 116.389 115.700 0.073 0.000 2.672 103 S HA 0.178 4.648 4.470 0.000 0.000 0.276 103 S C 0.121 174.735 174.600 0.024 0.000 1.207 103 S CA -0.760 57.466 58.200 0.043 0.000 1.002 103 S CB 1.112 64.333 63.200 0.034 0.000 0.998 103 S HN 0.184 nan 8.310 nan 0.000 0.542 104 N N 1.272 119.976 118.700 0.005 0.000 2.406 104 N HA 0.043 4.783 4.740 0.000 0.000 0.269 104 N C 0.782 176.254 175.510 -0.064 0.000 1.210 104 N CA -0.091 52.958 53.050 -0.002 0.000 0.966 104 N CB 0.243 38.740 38.487 0.017 0.000 1.293 104 N HN 0.548 nan 8.380 nan 0.000 0.491 105 V N 4.394 124.210 119.914 -0.164 0.000 2.828 105 V HA -0.172 3.948 4.120 0.000 0.000 0.260 105 V C 1.404 177.262 176.094 -0.393 0.000 1.101 105 V CA 1.604 63.703 62.300 -0.335 0.000 1.123 105 V CB -0.672 30.796 31.823 -0.591 0.000 0.704 105 V HN 0.715 nan 8.190 nan 0.000 0.493 106 H N -0.987 118.007 119.070 -0.125 0.000 2.563 106 H HA 0.301 4.857 4.556 0.000 0.000 0.264 106 H C 1.961 177.230 175.328 -0.100 0.000 0.957 106 H CA 0.914 56.896 56.048 -0.110 0.000 1.173 106 H CB 0.281 29.993 29.762 -0.083 0.000 1.420 106 H HN 0.514 nan 8.280 nan 0.000 0.551 107 A N 0.986 123.806 122.820 0.000 0.000 2.307 107 A HA 0.135 4.455 4.320 0.000 0.000 0.218 107 A C 1.402 178.947 177.584 -0.066 0.000 1.228 107 A CA -0.142 51.882 52.037 -0.023 0.000 0.857 107 A CB 0.083 19.076 19.000 -0.012 0.000 0.897 107 A HN 0.176 nan 8.150 nan 0.000 0.495 108 R N -0.290 120.138 120.500 -0.120 0.000 3.091 108 R HA 0.455 4.795 4.340 0.000 0.000 0.197 108 R C -0.667 175.494 176.300 -0.232 0.000 1.554 108 R CA -0.864 55.135 56.100 -0.168 0.000 0.895 108 R CB -0.077 30.102 30.300 -0.202 0.000 2.235 108 R HN 0.213 nan 8.270 nan 0.000 0.512 109 E N 0.945 120.917 120.200 -0.380 0.000 2.383 109 E HA -0.017 4.333 4.350 0.000 0.000 0.264 109 E C 0.727 177.012 176.600 -0.525 0.000 1.050 109 E CA 0.075 56.180 56.400 -0.491 0.000 0.896 109 E CB 0.872 30.075 29.700 -0.829 0.000 0.982 109 E HN 0.268 nan 8.360 nan 0.000 0.424 110 E N 1.023 121.038 120.200 -0.308 0.000 2.204 110 E HA -0.168 4.182 4.350 0.000 0.000 0.195 110 E C 1.520 178.027 176.600 -0.156 0.000 0.990 110 E CA 1.274 57.571 56.400 -0.173 0.000 0.821 110 E CB -0.551 29.117 29.700 -0.054 0.000 0.750 110 E HN 0.639 nan 8.360 nan 0.000 0.477 111 F N 0.046 119.936 119.950 -0.099 0.000 2.502 111 F HA 0.151 4.678 4.527 -0.000 0.000 0.298 111 F C 1.885 177.537 175.800 -0.245 0.000 1.111 111 F CA 0.666 58.596 58.000 -0.117 0.000 1.445 111 F CB -0.411 38.532 39.000 -0.097 0.000 1.081 111 F HN -0.077 nan 8.300 nan 0.000 0.558 112 R N 0.602 120.724 120.500 -0.629 0.000 2.275 112 R HA 0.151 4.491 4.340 0.000 0.000 0.199 112 R C 1.601 177.706 176.300 -0.325 0.000 0.989 112 R CA 0.250 55.914 56.100 -0.726 0.000 1.016 112 R CB -0.198 29.673 30.300 -0.715 0.000 0.918 112 R HN 0.352 nan 8.270 nan 0.000 0.473 113 R N -0.193 120.175 120.500 -0.219 0.000 2.310 113 R HA 0.016 4.356 4.340 0.000 0.000 0.202 113 R C 0.032 176.344 176.300 0.021 0.000 0.933 113 R CA 0.202 56.214 56.100 -0.146 0.000 1.054 113 R CB -0.036 30.250 30.300 -0.023 0.000 0.985 113 R HN 0.151 nan 8.270 nan 0.000 0.489 114 H N 0.031 119.093 119.070 -0.013 0.000 2.476 114 H HA 0.308 4.864 4.556 0.000 0.000 0.328 114 H C -1.157 174.206 175.328 0.057 0.000 1.073 114 H CA -0.537 55.504 56.048 -0.012 0.000 1.229 114 H CB 1.487 31.210 29.762 -0.064 0.000 1.432 114 H HN -0.158 nan 8.280 nan 0.000 0.477 115 S N 4.388 119.700 115.700 -0.647 0.000 2.561 115 S HA 0.176 4.646 4.470 0.000 0.000 0.303 115 S C -0.136 174.094 174.600 -0.618 0.000 1.110 115 S CA -0.627 57.299 58.200 -0.456 0.000 1.034 115 S CB 0.371 63.463 63.200 -0.180 0.000 1.010 115 S HN 0.694 nan 8.310 nan 0.000 0.482 116 Y N 3.724 123.833 120.300 -0.319 0.000 2.571 116 Y HA 0.182 4.732 4.550 0.000 0.000 0.294 116 Y C 1.588 177.437 175.900 -0.085 0.000 1.141 116 Y CA 0.845 58.860 58.100 -0.141 0.000 1.308 116 Y CB 0.002 38.453 38.460 -0.015 0.000 1.002 116 Y HN 0.611 nan 8.280 nan 0.000 0.551 117 L N -2.206 119.036 121.223 0.032 0.000 2.298 117 L HA -0.076 4.264 4.340 0.000 0.000 0.209 117 L C 2.306 179.173 176.870 -0.005 0.000 1.084 117 L CA 0.445 55.296 54.840 0.018 0.000 0.816 117 L CB -0.394 41.663 42.059 -0.002 0.000 0.967 117 L HN -0.033 nan 8.230 nan 0.000 0.460 118 S N 0.657 116.338 115.700 -0.031 0.000 2.365 118 S HA -0.128 4.342 4.470 0.000 0.000 0.225 118 S C -0.419 174.171 174.600 -0.017 0.000 1.039 118 S CA 1.707 59.891 58.200 -0.027 0.000 1.033 118 S CB -1.173 62.006 63.200 -0.035 0.000 0.887 118 S HN 0.293 nan 8.310 nan 0.000 0.447 119 P HA -0.034 nan 4.420 nan 0.000 0.218 119 P C 1.291 178.600 177.300 0.014 0.000 1.148 119 P CA 0.857 63.961 63.100 0.007 0.000 0.822 119 P CB -0.226 31.488 31.700 0.024 0.000 0.784 120 I N -4.807 115.774 120.570 0.019 0.000 3.603 120 I HA 0.295 4.465 4.170 0.000 0.000 0.297 120 I C 0.980 177.103 176.117 0.010 0.000 1.269 120 I CA -0.452 60.861 61.300 0.022 0.000 1.361 120 I CB -1.036 36.985 38.000 0.034 0.000 1.063 120 I HN -0.251 nan 8.210 nan 0.000 0.448 121 A N 0.887 123.705 122.820 -0.003 0.000 2.304 121 A HA 0.491 4.811 4.320 0.000 0.000 0.271 121 A C 1.394 178.959 177.584 -0.031 0.000 1.091 121 A CA 0.179 52.205 52.037 -0.019 0.000 0.812 121 A CB 0.083 19.064 19.000 -0.033 0.000 1.056 121 A HN 0.308 nan 8.150 nan 0.000 0.489 122 T N 0.549 115.076 114.554 -0.045 0.000 2.737 122 T HA 0.269 4.619 4.350 0.000 0.000 0.265 122 T C 0.978 175.599 174.700 -0.132 0.000 1.038 122 T CA 1.562 63.621 62.100 -0.067 0.000 1.144 122 T CB -0.215 68.618 68.868 -0.058 0.000 0.866 122 T HN 1.240 nan 8.240 nan 0.000 0.434 123 G N -0.476 108.222 108.800 -0.171 0.000 2.649 123 G HA2 0.549 4.509 3.960 0.000 0.000 0.290 123 G HA3 0.549 4.509 3.960 0.000 0.000 0.290 123 G C -2.098 172.716 174.900 -0.143 0.000 1.426 123 G CA -0.618 44.367 45.100 -0.192 0.000 0.794 123 G HN 0.133 nan 8.290 nan 0.000 0.483 124 V N 0.524 120.371 119.914 -0.112 0.000 2.638 124 V HA 0.545 4.665 4.120 0.000 0.000 0.306 124 V C -0.538 175.521 176.094 -0.059 0.000 1.052 124 V CA -0.529 61.734 62.300 -0.062 0.000 0.885 124 V CB 1.600 33.423 31.823 -0.000 0.000 0.999 124 V HN 0.651 nan 8.190 nan 0.000 0.424 125 I N 4.542 125.074 120.570 -0.063 0.000 2.406 125 I HA 0.662 4.832 4.170 0.000 0.000 0.290 125 I C -0.780 175.328 176.117 -0.015 0.000 0.999 125 I CA -0.790 60.476 61.300 -0.057 0.000 1.124 125 I CB 2.010 39.951 38.000 -0.099 0.000 1.289 125 I HN 0.287 nan 8.210 nan 0.000 0.441 126 V N 4.423 124.348 119.914 0.018 0.000 2.789 126 V HA 0.622 4.742 4.120 0.000 0.000 0.311 126 V C 0.720 176.834 176.094 0.033 0.000 1.073 126 V CA -0.017 62.316 62.300 0.055 0.000 0.921 126 V CB 1.752 33.624 31.823 0.081 0.000 1.009 126 V HN 1.008 nan 8.190 nan 0.000 0.426 127 G N 3.744 112.565 108.800 0.034 0.000 2.162 127 G HA2 -0.223 3.737 3.960 0.000 0.000 0.260 127 G HA3 -0.223 3.737 3.960 0.000 0.000 0.260 127 G C 0.344 175.254 174.900 0.017 0.000 0.976 127 G CA 0.545 45.660 45.100 0.025 0.000 0.655 127 G HN 0.682 nan 8.290 nan 0.000 0.533 128 L N 0.514 121.742 121.223 0.008 0.000 2.791 128 L HA 0.462 4.802 4.340 0.000 0.000 0.239 128 L C 1.838 178.719 176.870 0.018 0.000 1.203 128 L CA 0.159 55.004 54.840 0.008 0.000 1.002 128 L CB -0.450 41.608 42.059 -0.002 0.000 1.295 128 L HN 0.852 nan 8.230 nan 0.000 0.504 129 G N 0.884 109.701 108.800 0.028 0.000 2.575 129 G HA2 -0.362 3.598 3.960 0.000 0.000 0.267 129 G HA3 -0.362 3.598 3.960 0.000 0.000 0.267 129 G C 0.515 175.466 174.900 0.085 0.000 1.264 129 G CA 0.182 45.313 45.100 0.053 0.000 0.935 129 G HN 0.069 nan 8.290 nan 0.000 0.568 130 I N 0.961 121.604 120.570 0.122 0.000 2.454 130 I HA -0.075 4.095 4.170 0.000 0.000 0.254 130 I C 2.839 179.086 176.117 0.218 0.000 1.156 130 I CA 2.327 63.755 61.300 0.212 0.000 1.433 130 I CB -0.282 37.788 38.000 0.115 0.000 1.082 130 I HN 0.617 nan 8.210 nan 0.000 0.432 131 Q N 0.096 119.961 119.800 0.109 0.000 2.364 131 Q HA -0.153 4.187 4.340 0.000 0.000 0.209 131 Q C 2.247 178.284 176.000 0.063 0.000 0.977 131 Q CA 1.162 57.014 55.803 0.081 0.000 0.885 131 Q CB -0.282 28.484 28.738 0.046 0.000 0.941 131 Q HN 0.611 nan 8.270 nan 0.000 0.464 132 G N -0.275 108.535 108.800 0.017 0.000 2.469 132 G HA2 -0.279 3.681 3.960 0.000 0.000 0.220 132 G HA3 -0.279 3.681 3.960 0.000 0.000 0.220 132 G C 0.807 175.637 174.900 -0.117 0.000 1.136 132 G CA 0.877 45.924 45.100 -0.087 0.000 0.759 132 G HN 0.412 nan 8.290 nan 0.000 0.562 133 Y N 0.466 120.758 120.300 -0.013 0.000 2.163 133 Y HA 0.028 4.578 4.550 0.000 0.000 0.288 133 Y C 2.813 178.708 175.900 -0.009 0.000 1.136 133 Y CA 0.912 59.000 58.100 -0.019 0.000 1.147 133 Y CB -0.236 38.205 38.460 -0.032 0.000 0.987 133 Y HN 0.069 nan 8.280 nan 0.000 0.509 134 L N -0.741 120.578 121.223 0.160 0.000 2.109 134 L HA -0.174 4.166 4.340 0.000 0.000 0.207 134 L C 2.092 179.004 176.870 0.070 0.000 1.086 134 L CA 0.972 55.867 54.840 0.092 0.000 0.760 134 L CB -0.679 41.420 42.059 0.067 0.000 0.910 134 L HN 0.284 nan 8.230 nan 0.000 0.437 135 L N -0.009 121.248 121.223 0.057 0.000 2.093 135 L HA -0.120 4.220 4.340 0.000 0.000 0.208 135 L C 2.910 179.818 176.870 0.064 0.000 1.085 135 L CA 0.943 55.813 54.840 0.049 0.000 0.755 135 L CB -0.685 41.389 42.059 0.026 0.000 0.904 135 L HN 0.218 nan 8.230 nan 0.000 0.435 136 A N 0.177 123.022 122.820 0.042 0.000 1.933 136 A HA -0.143 4.177 4.320 0.000 0.000 0.218 136 A C 2.267 179.918 177.584 0.112 0.000 1.175 136 A CA 1.262 53.329 52.037 0.049 0.000 0.628 136 A CB -0.586 18.410 19.000 -0.006 0.000 0.814 136 A HN 0.339 nan 8.150 nan 0.000 0.444 137 L N -1.291 119.989 121.223 0.095 0.000 2.046 137 L HA -0.172 4.168 4.340 0.000 0.000 0.208 137 L C 2.795 179.719 176.870 0.089 0.000 1.077 137 L CA 1.751 56.642 54.840 0.085 0.000 0.747 137 L CB -0.394 41.703 42.059 0.063 0.000 0.896 137 L HN 0.412 nan 8.230 nan 0.000 0.432 138 R N -1.007 119.548 120.500 0.092 0.000 2.120 138 R HA -0.239 4.101 4.340 0.000 0.000 0.234 138 R C 2.386 178.756 176.300 0.116 0.000 1.123 138 R CA 1.471 57.621 56.100 0.085 0.000 0.975 138 R CB -0.329 30.017 30.300 0.076 0.000 0.866 138 R HN 0.301 nan 8.270 nan 0.000 0.446 139 Y N 0.746 121.068 120.300 0.036 0.000 2.181 139 Y HA -0.176 4.374 4.550 0.000 0.000 0.288 139 Y C 1.652 177.602 175.900 0.083 0.000 1.146 139 Y CA 1.664 59.792 58.100 0.046 0.000 1.164 139 Y CB -0.090 38.353 38.460 -0.028 0.000 0.982 139 Y HN 0.018 nan 8.280 nan 0.000 0.515 140 L N -0.400 120.875 121.223 0.087 0.000 2.109 140 L HA -0.122 4.218 4.340 0.000 0.000 0.207 140 L C 2.722 179.586 176.870 -0.010 0.000 1.086 140 L CA 0.980 55.834 54.840 0.023 0.000 0.760 140 L CB -0.935 41.176 42.059 0.087 0.000 0.910 140 L HN 0.284 nan 8.230 nan 0.000 0.437 141 A N -0.416 122.408 122.820 0.006 0.000 2.125 141 A HA -0.202 4.118 4.320 0.000 0.000 0.219 141 A C 2.108 179.672 177.584 -0.033 0.000 1.156 141 A CA 1.608 53.642 52.037 -0.006 0.000 0.671 141 A CB -0.286 18.718 19.000 0.006 0.000 0.794 141 A HN 0.348 nan 8.150 nan 0.000 0.459 142 E N -1.361 118.810 120.200 -0.049 0.000 2.452 142 E HA 0.158 4.508 4.350 0.000 0.000 0.197 142 E C 0.045 176.505 176.600 -0.233 0.000 1.022 142 E CA 0.185 56.525 56.400 -0.101 0.000 0.890 142 E CB 0.058 29.723 29.700 -0.059 0.000 0.918 142 E HN 0.753 nan 8.360 nan 0.000 0.496 143 H N 0.000 118.913 119.070 -0.261 0.000 2.539 143 H HA 0.000 4.556 4.556 0.000 0.000 0.296 143 H CA 0.000 55.903 56.048 -0.242 0.000 1.023 143 H CB 0.000 29.513 29.762 -0.415 0.000 1.292 143 H HN 0.000 nan 8.280 nan 0.000 0.496