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 3knp_1_E DATA FIRST_RESID 1 DATA SEQUENCE MRVVIQRVKG AILSVRXXXX XXXXXXLEII SEIKNGLICF LGIHKNDTWE DATA SEQUENCE DALYIIRKCL NLRLWNNDNK TWDKNVKDLN YELLIVSQFT LFGNTKKGNK DATA SEQUENCE PDFHLAKEPN EALIFYNKII DEFKKQYNDD KIKIGKFGNY MNIDVTNDGP DATA SEQUENCE VTIYIDTH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.258 176.300 -0.070 0.000 1.140 1 M CA 0.000 55.392 55.300 0.154 0.000 0.988 1 M CB 0.000 32.693 32.600 0.155 0.000 1.302 2 R N 1.665 122.103 120.500 -0.104 0.000 2.575 2 R HA 0.945 5.283 4.340 -0.004 0.000 0.293 2 R C -1.438 174.736 176.300 -0.210 0.000 0.983 2 R CA -0.862 55.049 56.100 -0.315 0.000 0.887 2 R CB 2.682 32.681 30.300 -0.501 0.000 1.184 2 R HN 0.958 nan 8.270 nan 0.000 0.445 3 V N 3.123 122.872 119.914 -0.274 0.000 3.001 3 V HA 0.604 4.722 4.120 -0.004 0.000 0.314 3 V C -1.258 174.784 176.094 -0.086 0.000 1.099 3 V CA -0.678 61.559 62.300 -0.104 0.000 0.989 3 V CB 2.590 34.388 31.823 -0.042 0.000 1.040 3 V HN 0.468 nan 8.190 nan 0.000 0.434 4 V N 5.487 125.451 119.914 0.084 0.000 2.357 4 V HA 0.413 4.531 4.120 -0.004 0.000 0.281 4 V C -0.227 175.980 176.094 0.187 0.000 1.015 4 V CA -0.454 61.945 62.300 0.165 0.000 0.827 4 V CB 1.367 33.341 31.823 0.250 0.000 1.018 4 V HN 0.639 nan 8.190 nan 0.000 0.432 5 I N 3.822 124.455 120.570 0.106 0.000 2.325 5 I HA 0.440 4.608 4.170 -0.004 0.000 0.291 5 I C 0.208 176.377 176.117 0.086 0.000 1.019 5 I CA -0.604 60.742 61.300 0.077 0.000 1.302 5 I CB 0.648 38.671 38.000 0.039 0.000 1.401 5 I HN 0.760 nan 8.210 nan 0.000 0.485 6 Q N 3.630 123.485 119.800 0.091 0.000 2.330 6 Q HA 0.462 4.800 4.340 -0.004 0.000 0.269 6 Q C -0.256 175.770 176.000 0.043 0.000 1.022 6 Q CA -0.784 55.068 55.803 0.083 0.000 0.796 6 Q CB 2.731 31.561 28.738 0.152 0.000 1.271 6 Q HN 0.645 nan 8.270 nan 0.000 0.450 7 R N 2.149 122.650 120.500 0.002 0.000 2.316 7 R HA 0.316 4.654 4.340 -0.004 0.000 0.314 7 R C -0.291 176.033 176.300 0.040 0.000 1.069 7 R CA -0.078 56.019 56.100 -0.005 0.000 0.959 7 R CB 0.347 30.557 30.300 -0.150 0.000 0.987 7 R HN 0.497 nan 8.270 nan 0.000 0.446 8 V N 1.218 121.174 119.914 0.071 0.000 3.155 8 V HA 0.521 4.639 4.120 -0.004 0.000 0.313 8 V C 0.028 176.119 176.094 -0.004 0.000 1.162 8 V CA -0.849 61.468 62.300 0.029 0.000 1.048 8 V CB 2.355 34.182 31.823 0.007 0.000 1.092 8 V HN 0.645 nan 8.190 nan 0.000 0.447 9 K N 0.367 120.750 120.400 -0.028 0.000 2.370 9 K HA 0.543 4.860 4.320 -0.004 0.000 0.194 9 K C 0.481 177.035 176.600 -0.077 0.000 1.070 9 K CA 1.031 57.280 56.287 -0.063 0.000 0.998 9 K CB 1.107 33.588 32.500 -0.032 0.000 0.911 9 K HN 1.263 nan 8.250 nan 0.000 0.533 10 G N -0.164 108.604 108.800 -0.054 0.000 2.387 10 G HA2 0.549 4.507 3.960 -0.004 0.000 0.294 10 G HA3 0.549 4.507 3.960 -0.004 0.000 0.294 10 G C -1.883 172.996 174.900 -0.035 0.000 1.509 10 G CA -0.178 44.892 45.100 -0.050 0.000 0.806 10 G HN 0.124 nan 8.290 nan 0.000 0.546 11 A N -0.624 122.174 122.820 -0.038 0.000 2.540 11 A HA 0.758 5.076 4.320 -0.004 0.000 0.297 11 A C -1.148 176.416 177.584 -0.034 0.000 1.056 11 A CA -0.417 51.599 52.037 -0.034 0.000 0.700 11 A CB 1.507 20.477 19.000 -0.050 0.000 1.280 11 A HN 1.755 nan 8.150 nan 0.000 0.398 12 I N 2.585 123.139 120.570 -0.026 0.000 2.362 12 I HA 0.543 4.710 4.170 -0.004 0.000 0.289 12 I C -0.220 175.880 176.117 -0.030 0.000 0.994 12 I CA -0.526 60.759 61.300 -0.024 0.000 1.158 12 I CB 1.022 39.013 38.000 -0.015 0.000 1.315 12 I HN 0.752 nan 8.210 nan 0.000 0.451 13 L N 5.359 126.561 121.223 -0.035 0.000 2.305 13 L HA 0.671 5.009 4.340 -0.004 0.000 0.284 13 L C 0.086 176.931 176.870 -0.041 0.000 1.013 13 L CA 0.318 55.131 54.840 -0.046 0.000 0.819 13 L CB 1.427 43.456 42.059 -0.050 0.000 1.227 13 L HN 0.753 nan 8.230 nan 0.000 0.417 14 S N 3.251 118.917 115.700 -0.056 0.000 2.677 14 S HA 0.825 5.293 4.470 -0.004 0.000 0.304 14 S C -0.661 173.898 174.600 -0.069 0.000 1.108 14 S CA -0.526 57.649 58.200 -0.042 0.000 0.944 14 S CB 2.207 65.395 63.200 -0.019 0.000 1.127 14 S HN 0.575 nan 8.310 nan 0.000 0.511 15 V N -1.145 118.758 119.914 -0.019 0.000 3.156 15 V HA 0.714 4.832 4.120 -0.004 0.000 0.310 15 V C -0.262 175.884 176.094 0.086 0.000 1.234 15 V CA -1.327 60.978 62.300 0.009 0.000 1.065 15 V CB 0.980 32.811 31.823 0.014 0.000 1.088 15 V HN 0.672 nan 8.190 nan 0.000 0.451 28 E N 1.752 121.971 120.200 0.031 0.000 2.171 28 E HA 0.811 5.158 4.350 -0.004 0.000 0.271 28 E C -0.624 175.984 176.600 0.013 0.000 0.916 28 E CA -1.001 55.411 56.400 0.020 0.000 0.774 28 E CB 1.955 31.667 29.700 0.020 0.000 1.128 28 E HN 0.447 nan 8.360 nan 0.000 0.403 29 I N 2.628 123.203 120.570 0.008 0.000 2.754 29 I HA 0.040 4.207 4.170 -0.004 0.000 0.285 29 I C 1.271 177.389 176.117 0.002 0.000 1.166 29 I CA -0.056 61.245 61.300 0.001 0.000 1.417 29 I CB 0.183 38.183 38.000 -0.001 0.000 1.382 29 I HN 0.817 nan 8.210 nan 0.000 0.588 30 I N -0.545 120.024 120.570 -0.002 0.000 4.541 30 I HA 0.502 4.669 4.170 -0.004 0.000 0.337 30 I C 0.246 176.364 176.117 0.002 0.000 1.338 30 I CA 0.280 61.582 61.300 0.004 0.000 1.244 30 I CB -0.973 37.032 38.000 0.009 0.000 1.417 30 I HN 0.937 nan 8.210 nan 0.000 0.501 31 S N -1.140 114.556 115.700 -0.006 0.000 2.565 31 S HA 0.768 5.235 4.470 -0.004 0.000 0.274 31 S C -1.067 173.521 174.600 -0.019 0.000 1.144 31 S CA -0.424 57.770 58.200 -0.010 0.000 0.849 31 S CB 2.310 65.504 63.200 -0.009 0.000 1.103 31 S HN 0.619 nan 8.310 nan 0.000 0.455 32 E N -0.131 120.057 120.200 -0.021 0.000 2.401 32 E HA 0.677 5.025 4.350 -0.004 0.000 0.280 32 E C -1.652 174.930 176.600 -0.030 0.000 1.039 32 E CA -0.921 55.464 56.400 -0.026 0.000 0.814 32 E CB 2.199 31.888 29.700 -0.019 0.000 1.275 32 E HN 1.229 nan 8.360 nan 0.000 0.448 33 I N -0.910 119.638 120.570 -0.037 0.000 2.918 33 I HA 0.649 4.817 4.170 -0.004 0.000 0.301 33 I C -0.562 175.525 176.117 -0.051 0.000 1.312 33 I CA -0.875 60.401 61.300 -0.041 0.000 1.007 33 I CB 1.343 39.313 38.000 -0.049 0.000 1.281 33 I HN 0.501 nan 8.210 nan 0.000 0.440 34 K N 0.842 121.206 120.400 -0.061 0.000 4.253 34 K HA 0.463 4.780 4.320 -0.004 0.000 0.209 34 K C 0.305 176.812 176.600 -0.154 0.000 1.106 34 K CA -0.328 55.909 56.287 -0.084 0.000 1.876 34 K CB -0.279 32.180 32.500 -0.068 0.000 2.732 34 K HN 0.777 nan 8.250 nan 0.000 0.648 35 N N 1.069 119.618 118.700 -0.250 0.000 2.468 35 N HA 0.172 4.910 4.740 -0.004 0.000 0.265 35 N C 0.339 175.420 175.510 -0.715 0.000 1.199 35 N CA 0.817 53.535 53.050 -0.555 0.000 0.928 35 N CB 0.723 38.732 38.487 -0.796 0.000 1.059 35 N HN 0.577 nan 8.380 nan 0.000 0.467 36 G N 1.562 110.054 108.800 -0.514 0.000 2.513 36 G HA2 0.214 4.171 3.960 -0.004 0.000 0.182 36 G HA3 0.214 4.171 3.960 -0.004 0.000 0.182 36 G C -1.707 173.279 174.900 0.143 0.000 1.190 36 G CA -0.654 44.352 45.100 -0.157 0.000 0.987 36 G HN 0.379 nan 8.290 nan 0.000 0.479 37 L N -0.176 121.116 121.223 0.114 0.000 2.376 37 L HA 0.832 5.170 4.340 -0.004 0.000 0.258 37 L C -0.896 175.959 176.870 -0.026 0.000 1.013 37 L CA -1.215 53.680 54.840 0.093 0.000 0.822 37 L CB 2.425 44.571 42.059 0.143 0.000 1.388 37 L HN 0.644 nan 8.230 nan 0.000 0.413 38 I N 0.585 121.121 120.570 -0.057 0.000 2.466 38 I HA 0.538 4.706 4.170 -0.004 0.000 0.289 38 I C -0.926 175.071 176.117 -0.200 0.000 1.026 38 I CA -0.555 60.636 61.300 -0.183 0.000 1.078 38 I CB 0.979 38.840 38.000 -0.231 0.000 1.249 38 I HN 0.755 nan 8.210 nan 0.000 0.429 39 C N 7.497 126.644 119.300 -0.255 0.000 2.271 39 C HA 0.565 5.022 4.460 -0.004 0.000 0.323 39 C C -0.180 174.699 174.990 -0.185 0.000 1.245 39 C CA -0.768 58.165 59.018 -0.140 0.000 1.548 39 C CB -0.683 27.014 27.740 -0.072 0.000 2.214 39 C HN 0.771 nan 8.230 nan 0.000 0.477 40 F N 3.247 123.204 119.950 0.010 0.000 2.509 40 F HA 0.286 4.811 4.527 -0.003 0.000 0.350 40 F C 0.587 176.407 175.800 0.033 0.000 1.220 40 F CA -0.122 57.890 58.000 0.020 0.000 1.151 40 F CB 0.215 39.216 39.000 0.002 0.000 1.379 40 F HN 0.507 nan 8.300 nan 0.000 0.610 41 L N 3.623 124.959 121.223 0.188 0.000 2.295 41 L HA 0.546 4.884 4.340 -0.004 0.000 0.288 41 L C 0.463 177.473 176.870 0.233 0.000 1.079 41 L CA -0.256 54.696 54.840 0.186 0.000 0.830 41 L CB 0.208 42.387 42.059 0.200 0.000 1.200 41 L HN 0.595 nan 8.230 nan 0.000 0.438 42 G N 5.017 113.920 108.800 0.171 0.000 2.335 42 G HA2 0.485 4.443 3.960 -0.004 0.000 0.316 42 G HA3 0.485 4.443 3.960 -0.004 0.000 0.316 42 G C -0.600 174.527 174.900 0.378 0.000 1.129 42 G CA -0.385 44.854 45.100 0.231 0.000 0.899 42 G HN 0.402 nan 8.290 nan 0.000 0.448 43 I N 2.342 123.230 120.570 0.530 0.000 2.304 43 I HA 0.232 4.400 4.170 -0.004 0.000 0.291 43 I C 0.605 177.067 176.117 0.574 0.000 1.018 43 I CA -1.381 60.265 61.300 0.575 0.000 1.260 43 I CB -0.122 38.207 38.000 0.549 0.000 1.390 43 I HN 0.802 nan 8.210 nan 0.000 0.475 44 H N 4.402 123.737 119.070 0.441 0.000 2.745 44 H HA 0.166 4.720 4.556 -0.004 0.000 0.373 44 H C 1.511 176.818 175.328 -0.035 0.000 1.226 44 H CA 0.329 56.365 56.048 -0.019 0.000 1.435 44 H CB 0.962 30.773 29.762 0.082 0.000 1.461 44 H HN 0.694 nan 8.280 nan 0.000 0.616 45 K N 0.823 120.781 120.400 -0.738 0.000 2.439 45 K HA -0.015 4.303 4.320 -0.004 0.000 0.197 45 K C -0.211 176.283 176.600 -0.177 0.000 1.041 45 K CA 1.396 57.447 56.287 -0.393 0.000 0.970 45 K CB 0.299 32.540 32.500 -0.432 0.000 0.773 45 K HN 0.421 nan 8.250 nan 0.000 0.479 46 N N 1.565 120.280 118.700 0.026 0.000 2.451 46 N HA 0.084 4.822 4.740 -0.004 0.000 0.271 46 N C -1.288 174.312 175.510 0.150 0.000 1.410 46 N CA -0.302 52.808 53.050 0.100 0.000 0.884 46 N CB 0.616 39.188 38.487 0.142 0.000 1.332 46 N HN 0.141 nan 8.380 nan 0.000 0.498 47 D N 1.746 122.225 120.400 0.132 0.000 2.390 47 D HA 0.064 4.701 4.640 -0.004 0.000 0.249 47 D C 0.975 177.309 176.300 0.056 0.000 1.144 47 D CA 0.529 54.641 54.000 0.187 0.000 0.880 47 D CB 1.290 42.295 40.800 0.343 0.000 1.182 47 D HN 0.219 nan 8.370 nan 0.000 0.451 48 T N -1.096 113.581 114.554 0.205 0.000 2.927 48 T HA 0.098 4.446 4.350 -0.004 0.000 0.281 48 T C 1.236 176.224 174.700 0.481 0.000 0.998 48 T CA -0.998 61.250 62.100 0.246 0.000 1.019 48 T CB 1.205 70.182 68.868 0.183 0.000 1.061 48 T HN 0.562 nan 8.240 nan 0.000 0.518 49 W N 0.901 122.376 121.300 0.292 0.000 2.389 49 W HA -0.141 4.517 4.660 -0.004 0.000 0.267 49 W C 1.294 177.908 176.519 0.158 0.000 1.219 49 W CA 0.935 58.441 57.345 0.268 0.000 1.189 49 W CB 0.121 29.678 29.460 0.162 0.000 1.129 49 W HN 0.770 nan 8.180 nan 0.000 0.581 50 E N 0.225 120.560 120.200 0.224 0.000 2.208 50 E HA -0.154 4.194 4.350 -0.004 0.000 0.193 50 E C 1.513 178.160 176.600 0.079 0.000 0.988 50 E CA 1.022 57.475 56.400 0.088 0.000 0.828 50 E CB -0.292 29.475 29.700 0.111 0.000 0.763 50 E HN 0.382 nan 8.360 nan 0.000 0.478 51 D N -0.016 120.479 120.400 0.160 0.000 2.194 51 D HA -0.013 4.625 4.640 -0.004 0.000 0.204 51 D C 1.748 178.088 176.300 0.066 0.000 0.964 51 D CA 0.804 54.913 54.000 0.183 0.000 0.846 51 D CB 0.203 41.177 40.800 0.289 0.000 0.962 51 D HN 0.085 nan 8.370 nan 0.000 0.490 52 A N 0.847 123.637 122.820 -0.050 0.000 1.902 52 A HA -0.137 4.180 4.320 -0.004 0.000 0.217 52 A C 2.138 179.410 177.584 -0.520 0.000 1.181 52 A CA 0.915 52.717 52.037 -0.391 0.000 0.623 52 A CB -0.623 17.883 19.000 -0.823 0.000 0.818 52 A HN 0.143 nan 8.150 nan 0.000 0.443 53 L N -2.044 118.859 121.223 -0.533 0.000 2.275 53 L HA -0.091 4.247 4.340 -0.004 0.000 0.215 53 L C 2.201 178.936 176.870 -0.226 0.000 1.119 53 L CA 1.401 55.974 54.840 -0.446 0.000 0.790 53 L CB -0.691 41.139 42.059 -0.383 0.000 0.919 53 L HN 0.605 nan 8.230 nan 0.000 0.443 54 Y N -1.373 118.802 120.300 -0.209 0.000 2.206 54 Y HA -0.227 4.321 4.550 -0.004 0.000 0.292 54 Y C 2.615 178.430 175.900 -0.142 0.000 1.123 54 Y CA 0.936 58.956 58.100 -0.133 0.000 1.142 54 Y CB 0.237 38.653 38.460 -0.073 0.000 1.006 54 Y HN -0.027 nan 8.280 nan 0.000 0.518 55 I N -0.594 120.015 120.570 0.066 0.000 2.163 55 I HA -0.314 3.854 4.170 -0.004 0.000 0.243 55 I C 2.350 178.426 176.117 -0.069 0.000 1.085 55 I CA 1.251 62.544 61.300 -0.012 0.000 1.347 55 I CB -1.245 36.726 38.000 -0.047 0.000 1.044 55 I HN 0.311 nan 8.210 nan 0.000 0.408 56 I N 1.261 121.649 120.570 -0.303 0.000 2.252 56 I HA -0.203 3.965 4.170 -0.004 0.000 0.245 56 I C 2.758 178.744 176.117 -0.219 0.000 1.102 56 I CA 1.740 62.715 61.300 -0.541 0.000 1.385 56 I CB -1.760 35.664 38.000 -0.960 0.000 1.064 56 I HN 0.608 nan 8.210 nan 0.000 0.414 57 R N 1.016 121.420 120.500 -0.159 0.000 2.148 57 R HA -0.107 4.231 4.340 -0.004 0.000 0.227 57 R C 2.029 178.328 176.300 -0.000 0.000 1.103 57 R CA 1.361 57.410 56.100 -0.085 0.000 0.983 57 R CB -0.529 29.697 30.300 -0.124 0.000 0.874 57 R HN 0.265 nan 8.270 nan 0.000 0.451 58 K N 0.793 121.224 120.400 0.052 0.000 2.021 58 K HA 0.012 4.330 4.320 -0.004 0.000 0.205 58 K C 2.071 178.723 176.600 0.087 0.000 1.047 58 K CA 1.429 57.769 56.287 0.089 0.000 0.943 58 K CB -0.758 31.812 32.500 0.117 0.000 0.725 58 K HN 0.230 nan 8.250 nan 0.000 0.439 59 C N 1.225 120.594 119.300 0.115 0.000 2.409 59 C HA -0.023 4.435 4.460 -0.004 0.000 0.288 59 C C 2.488 177.549 174.990 0.117 0.000 1.395 59 C CA 0.541 59.645 59.018 0.142 0.000 1.792 59 C CB -1.130 26.758 27.740 0.247 0.000 1.847 59 C HN 0.314 nan 8.230 nan 0.000 0.534 60 L N -0.413 120.863 121.223 0.088 0.000 2.575 60 L HA 0.166 4.504 4.340 -0.004 0.000 0.228 60 L C 1.668 178.557 176.870 0.032 0.000 1.075 60 L CA 0.664 55.513 54.840 0.015 0.000 0.867 60 L CB -0.316 41.745 42.059 0.002 0.000 1.097 60 L HN 0.202 nan 8.230 nan 0.000 0.485 61 N N -0.375 118.359 118.700 0.056 0.000 2.348 61 N HA 0.172 4.910 4.740 -0.004 0.000 0.183 61 N C 0.380 175.946 175.510 0.092 0.000 1.094 61 N CA 0.011 53.098 53.050 0.062 0.000 0.885 61 N CB 0.386 38.895 38.487 0.036 0.000 1.065 61 N HN 0.036 nan 8.380 nan 0.000 0.472 62 L N 2.224 123.506 121.223 0.100 0.000 2.584 62 L HA 0.031 4.368 4.340 -0.004 0.000 0.272 62 L C 0.200 177.167 176.870 0.161 0.000 1.195 62 L CA 0.252 55.153 54.840 0.102 0.000 0.920 62 L CB 0.302 42.404 42.059 0.072 0.000 1.173 62 L HN 0.002 nan 8.230 nan 0.000 0.489 63 R N 5.849 126.451 120.500 0.169 0.000 2.242 63 R HA 0.228 4.566 4.340 -0.004 0.000 0.334 63 R C 0.078 176.557 176.300 0.298 0.000 1.071 63 R CA -0.045 56.204 56.100 0.249 0.000 0.922 63 R CB 0.393 30.822 30.300 0.216 0.000 1.023 63 R HN 0.625 nan 8.270 nan 0.000 0.458 64 L N 2.340 123.676 121.223 0.188 0.000 3.229 64 L HA 0.354 4.692 4.340 -0.004 0.000 0.286 64 L C -0.557 175.969 176.870 -0.573 0.000 1.239 64 L CA -0.342 54.421 54.840 -0.129 0.000 1.035 64 L CB 0.420 42.139 42.059 -0.568 0.000 1.408 64 L HN 0.499 nan 8.230 nan 0.000 0.593 65 W N 1.126 122.417 121.300 -0.016 0.000 2.998 65 W HA 0.364 5.024 4.660 -0.001 0.000 0.335 65 W C -0.472 175.967 176.519 -0.134 0.000 1.110 65 W CA -0.902 56.380 57.345 -0.105 0.000 1.230 65 W CB 1.574 31.032 29.460 -0.004 0.000 1.405 65 W HN -0.028 nan 8.180 nan 0.000 0.493 66 N N 2.079 120.774 118.700 -0.007 0.000 2.371 66 N HA -0.008 4.729 4.740 -0.004 0.000 0.243 66 N C -0.178 175.358 175.510 0.042 0.000 1.287 66 N CA 0.175 53.202 53.050 -0.039 0.000 0.911 66 N CB 0.681 39.107 38.487 -0.102 0.000 1.142 66 N HN 0.330 nan 8.380 nan 0.000 0.451 67 N N 0.593 119.308 118.700 0.026 0.000 2.726 67 N HA 0.077 4.815 4.740 -0.004 0.000 0.253 67 N C -1.874 173.644 175.510 0.014 0.000 1.530 67 N CA -0.351 52.714 53.050 0.024 0.000 0.772 67 N CB -0.103 38.403 38.487 0.031 0.000 1.220 67 N HN 0.557 nan 8.380 nan 0.000 0.508 68 D N 2.385 122.790 120.400 0.007 0.000 4.733 68 D HA -0.199 4.438 4.640 -0.004 0.000 0.239 68 D C 0.278 176.582 176.300 0.007 0.000 1.075 68 D CA 1.589 55.592 54.000 0.005 0.000 1.258 68 D CB -0.221 40.581 40.800 0.004 0.000 0.761 68 D HN 0.695 nan 8.370 nan 0.000 0.378 69 N N 0.780 119.483 118.700 0.004 0.000 2.568 69 N HA -0.288 4.450 4.740 -0.004 0.000 0.218 69 N C -0.238 175.280 175.510 0.014 0.000 0.244 69 N CA 2.009 55.064 53.050 0.008 0.000 4.081 69 N CB -1.075 37.420 38.487 0.012 0.000 0.872 69 N HN 0.641 nan 8.380 nan 0.000 0.235 70 K N 3.112 123.525 120.400 0.022 0.000 2.361 70 K HA 0.124 4.442 4.320 -0.004 0.000 0.283 70 K C 0.531 177.153 176.600 0.036 0.000 1.078 70 K CA 0.586 56.896 56.287 0.039 0.000 1.041 70 K CB 0.027 32.553 32.500 0.044 0.000 0.932 70 K HN 0.502 nan 8.250 nan 0.000 0.462 71 T N -0.389 114.195 114.554 0.050 0.000 2.909 71 T HA 0.125 4.473 4.350 -0.004 0.000 0.289 71 T C 0.150 174.936 174.700 0.144 0.000 1.005 71 T CA -0.556 61.542 62.100 -0.004 0.000 1.084 71 T CB 0.177 69.045 68.868 0.001 0.000 0.975 71 T HN 0.838 nan 8.240 nan 0.000 0.509 72 W N 0.586 121.905 121.300 0.032 0.000 4.141 72 W HA -0.209 4.449 4.660 -0.003 0.000 0.336 72 W C 0.710 177.261 176.519 0.052 0.000 1.258 72 W CA 0.740 58.100 57.345 0.024 0.000 0.747 72 W CB -2.225 27.235 29.460 0.000 0.000 2.338 72 W HN 0.971 nan 8.180 nan 0.000 1.410 73 D N 0.736 121.247 120.400 0.185 0.000 1.966 73 D HA -0.049 4.589 4.640 -0.004 0.000 0.256 73 D C 1.609 178.011 176.300 0.170 0.000 0.991 73 D CA 1.148 55.241 54.000 0.154 0.000 0.928 73 D CB 0.108 40.966 40.800 0.097 0.000 1.166 73 D HN -0.259 nan 8.370 nan 0.000 0.469 74 K N 0.616 121.107 120.400 0.152 0.000 2.188 74 K HA 0.158 4.475 4.320 -0.004 0.000 0.246 74 K C 0.191 176.961 176.600 0.283 0.000 1.026 74 K CA -0.011 56.362 56.287 0.143 0.000 0.871 74 K CB -0.038 32.487 32.500 0.043 0.000 1.042 74 K HN 0.493 nan 8.250 nan 0.000 0.509 75 N N -3.043 115.780 118.700 0.204 0.000 2.966 75 N HA 0.177 4.915 4.740 -0.004 0.000 0.314 75 N C 0.912 176.442 175.510 0.033 0.000 1.397 75 N CA -0.459 52.797 53.050 0.343 0.000 0.776 75 N CB -0.117 38.508 38.487 0.230 0.000 1.576 75 N HN 0.106 nan 8.380 nan 0.000 0.592 76 V N -1.973 118.043 119.914 0.169 0.000 2.317 76 V HA -0.282 3.836 4.120 -0.004 0.000 0.251 76 V C 1.878 177.821 176.094 -0.251 0.000 1.065 76 V CA 1.735 63.952 62.300 -0.138 0.000 1.049 76 V CB -1.097 30.730 31.823 0.007 0.000 0.651 76 V HN 0.620 nan 8.190 nan 0.000 0.450 77 K N 0.555 120.861 120.400 -0.156 0.000 1.984 77 K HA -0.135 4.183 4.320 -0.004 0.000 0.209 77 K C 1.999 178.575 176.600 -0.040 0.000 1.046 77 K CA 1.653 57.933 56.287 -0.011 0.000 0.934 77 K CB -0.573 31.968 32.500 0.068 0.000 0.717 77 K HN 0.546 nan 8.250 nan 0.000 0.438 78 D N 0.964 121.315 120.400 -0.083 0.000 2.280 78 D HA -0.188 4.449 4.640 -0.004 0.000 0.206 78 D C 1.367 177.530 176.300 -0.228 0.000 0.988 78 D CA 1.184 55.117 54.000 -0.111 0.000 0.886 78 D CB -0.108 40.645 40.800 -0.078 0.000 0.914 78 D HN 0.212 nan 8.370 nan 0.000 0.473 79 L N 0.150 121.112 121.223 -0.435 0.000 2.818 79 L HA 0.133 4.471 4.340 -0.004 0.000 0.243 79 L C 0.541 177.030 176.870 -0.636 0.000 1.185 79 L CA -0.259 54.150 54.840 -0.719 0.000 0.988 79 L CB -0.144 41.051 42.059 -1.441 0.000 1.292 79 L HN -0.136 nan 8.230 nan 0.000 0.519 80 N N -0.015 118.526 118.700 -0.264 0.000 2.678 80 N HA -0.271 4.467 4.740 -0.004 0.000 0.249 80 N C -0.015 175.549 175.510 0.089 0.000 1.119 80 N CA 0.737 53.769 53.050 -0.030 0.000 0.718 80 N CB -0.664 37.791 38.487 -0.053 0.000 1.060 80 N HN 0.217 nan 8.380 nan 0.000 0.552 81 Y N 0.787 121.071 120.300 -0.027 0.000 2.330 81 Y HA 0.291 4.838 4.550 -0.005 0.000 0.387 81 Y C 1.545 177.491 175.900 0.078 0.000 1.365 81 Y CA -0.409 57.656 58.100 -0.057 0.000 1.828 81 Y CB 0.183 38.514 38.460 -0.216 0.000 1.696 81 Y HN 0.190 nan 8.280 nan 0.000 0.616 82 E N -0.161 120.163 120.200 0.208 0.000 2.378 82 E HA 0.749 5.097 4.350 -0.004 0.000 0.265 82 E C -1.899 174.721 176.600 0.034 0.000 0.932 82 E CA -0.931 55.553 56.400 0.140 0.000 0.795 82 E CB 2.238 31.985 29.700 0.078 0.000 1.296 82 E HN 0.378 nan 8.360 nan 0.000 0.438 83 L N 1.237 122.448 121.223 -0.020 0.000 2.408 83 L HA 0.418 4.755 4.340 -0.004 0.000 0.268 83 L C -1.283 175.482 176.870 -0.175 0.000 0.986 83 L CA -1.103 53.660 54.840 -0.128 0.000 0.820 83 L CB 2.103 44.016 42.059 -0.244 0.000 1.303 83 L HN 0.473 nan 8.230 nan 0.000 0.411 84 L N 4.417 125.527 121.223 -0.189 0.000 2.295 84 L HA 0.578 4.916 4.340 -0.004 0.000 0.281 84 L C -0.741 175.978 176.870 -0.252 0.000 1.018 84 L CA -0.018 54.707 54.840 -0.192 0.000 0.841 84 L CB 1.235 43.194 42.059 -0.168 0.000 1.218 84 L HN 0.343 nan 8.230 nan 0.000 0.424 85 I N 5.484 125.909 120.570 -0.241 0.000 2.315 85 I HA 0.575 4.743 4.170 -0.004 0.000 0.291 85 I C -0.104 176.014 176.117 0.001 0.000 1.006 85 I CA -0.464 60.716 61.300 -0.199 0.000 1.265 85 I CB 1.222 39.032 38.000 -0.317 0.000 1.387 85 I HN 0.572 nan 8.210 nan 0.000 0.475 86 V N 2.959 122.882 119.914 0.016 0.000 2.686 86 V HA 0.687 4.805 4.120 -0.004 0.000 0.306 86 V C 0.093 176.316 176.094 0.215 0.000 1.065 86 V CA -0.686 61.697 62.300 0.137 0.000 0.894 86 V CB 1.535 33.336 31.823 -0.036 0.000 1.004 86 V HN 0.814 nan 8.190 nan 0.000 0.424 87 S N 3.420 119.292 115.700 0.286 0.000 2.566 87 S HA 0.332 4.800 4.470 -0.004 0.000 0.280 87 S C -0.147 174.536 174.600 0.138 0.000 1.343 87 S CA 0.263 58.626 58.200 0.270 0.000 1.036 87 S CB 0.325 63.688 63.200 0.272 0.000 0.866 87 S HN 0.952 nan 8.310 nan 0.000 0.526 88 Q N 2.955 122.848 119.800 0.155 0.000 3.737 88 Q HA 0.105 4.443 4.340 -0.004 0.000 0.182 88 Q C -0.248 175.810 176.000 0.097 0.000 0.855 88 Q CA -0.229 55.592 55.803 0.030 0.000 0.781 88 Q CB 0.440 29.249 28.738 0.117 0.000 1.464 88 Q HN 0.881 nan 8.270 nan 0.000 0.462 89 F N -0.237 119.832 119.950 0.198 0.000 2.451 89 F HA -0.055 4.470 4.527 -0.004 0.000 0.299 89 F C 1.867 177.886 175.800 0.365 0.000 1.101 89 F CA 1.288 59.465 58.000 0.294 0.000 1.436 89 F CB -0.854 38.288 39.000 0.237 0.000 1.074 89 F HN 0.272 nan 8.300 nan 0.000 0.553 90 T N -1.418 113.249 114.554 0.189 0.000 3.025 90 T HA -0.078 4.270 4.350 -0.004 0.000 0.270 90 T C 1.632 176.469 174.700 0.228 0.000 1.126 90 T CA 0.959 63.294 62.100 0.391 0.000 1.105 90 T CB -0.967 67.977 68.868 0.127 0.000 0.884 90 T HN 0.518 nan 8.240 nan 0.000 0.522 91 L N -0.764 120.538 121.223 0.131 0.000 2.622 91 L HA 0.246 4.584 4.340 -0.004 0.000 0.233 91 L C 0.754 177.539 176.870 -0.142 0.000 1.156 91 L CA 0.495 55.309 54.840 -0.043 0.000 0.866 91 L CB -0.196 41.785 42.059 -0.130 0.000 0.980 91 L HN 0.255 nan 8.230 nan 0.000 0.448 92 F N -1.362 118.703 119.950 0.192 0.000 2.775 92 F HA 0.313 4.838 4.527 -0.004 0.000 0.313 92 F C 1.448 177.257 175.800 0.015 0.000 1.121 92 F CA -0.800 57.288 58.000 0.147 0.000 1.206 92 F CB 0.409 39.538 39.000 0.214 0.000 1.052 92 F HN -0.174 nan 8.300 nan 0.000 0.524 93 G N 1.290 110.101 108.800 0.019 0.000 3.101 93 G HA2 -0.071 3.887 3.960 -0.004 0.000 0.272 93 G HA3 -0.071 3.887 3.960 -0.004 0.000 0.272 93 G C 0.300 175.051 174.900 -0.250 0.000 0.801 93 G CA -0.357 44.449 45.100 -0.491 0.000 1.978 93 G HN 0.137 nan 8.290 nan 0.000 0.591 94 N N 1.495 120.142 118.700 -0.088 0.000 2.160 94 N HA -0.104 4.633 4.740 -0.004 0.000 0.283 94 N C 1.472 176.938 175.510 -0.075 0.000 1.363 94 N CA 1.054 54.084 53.050 -0.033 0.000 0.848 94 N CB 0.722 39.219 38.487 0.016 0.000 1.127 94 N HN 0.381 nan 8.380 nan 0.000 0.493 95 T N 0.821 115.340 114.554 -0.058 0.000 3.086 95 T HA 0.117 4.465 4.350 -0.004 0.000 0.250 95 T C 1.485 176.166 174.700 -0.032 0.000 1.074 95 T CA 0.041 62.109 62.100 -0.053 0.000 0.988 95 T CB 0.240 69.078 68.868 -0.050 0.000 0.988 95 T HN 0.375 nan 8.240 nan 0.000 0.530 96 K N 2.003 122.389 120.400 -0.023 0.000 2.059 96 K HA -0.197 4.121 4.320 -0.004 0.000 0.212 96 K C 2.188 178.780 176.600 -0.013 0.000 1.050 96 K CA 2.151 58.429 56.287 -0.015 0.000 0.927 96 K CB -0.143 32.354 32.500 -0.005 0.000 0.714 96 K HN 0.521 nan 8.250 nan 0.000 0.447 97 K N -0.404 119.989 120.400 -0.013 0.000 2.116 97 K HA 0.067 4.385 4.320 -0.004 0.000 0.203 97 K C 0.920 177.513 176.600 -0.011 0.000 1.052 97 K CA 1.093 57.374 56.287 -0.010 0.000 0.952 97 K CB 0.105 32.599 32.500 -0.010 0.000 0.729 97 K HN 0.135 nan 8.250 nan 0.000 0.446 98 G N -0.799 107.993 108.800 -0.013 0.000 2.727 98 G HA2 0.207 4.165 3.960 -0.004 0.000 0.289 98 G HA3 0.207 4.165 3.960 -0.004 0.000 0.289 98 G C -0.943 173.951 174.900 -0.010 0.000 1.418 98 G CA -0.816 44.279 45.100 -0.009 0.000 0.818 98 G HN 0.097 nan 8.290 nan 0.000 0.486 99 N N -0.605 118.094 118.700 -0.003 0.000 2.336 99 N HA 0.032 4.770 4.740 -0.004 0.000 0.189 99 N C -0.014 175.502 175.510 0.010 0.000 1.113 99 N CA 0.247 53.297 53.050 -0.000 0.000 0.858 99 N CB 0.288 38.777 38.487 0.003 0.000 0.970 99 N HN 0.087 nan 8.380 nan 0.000 0.471 100 K N 2.412 122.821 120.400 0.015 0.000 2.367 100 K HA 0.283 4.600 4.320 -0.004 0.000 0.263 100 K C -2.625 173.984 176.600 0.015 0.000 1.000 100 K CA -2.003 54.307 56.287 0.039 0.000 0.891 100 K CB 1.521 34.052 32.500 0.051 0.000 1.117 100 K HN -0.031 nan 8.250 nan 0.000 0.443 101 P HA -0.017 nan 4.420 nan 0.000 0.264 101 P C -0.615 176.513 177.300 -0.287 0.000 1.193 101 P CA -0.061 62.918 63.100 -0.202 0.000 0.763 101 P CB 0.620 32.143 31.700 -0.296 0.000 0.810 102 D N 2.607 122.832 120.400 -0.293 0.000 2.317 102 D HA 0.179 4.817 4.640 -0.004 0.000 0.234 102 D C -0.425 175.743 176.300 -0.220 0.000 1.112 102 D CA -0.669 53.260 54.000 -0.118 0.000 0.840 102 D CB -0.036 40.750 40.800 -0.024 0.000 1.078 102 D HN 0.157 nan 8.370 nan 0.000 0.486 103 F N 2.417 122.459 119.950 0.153 0.000 2.713 103 F HA 0.196 4.720 4.527 -0.004 0.000 0.294 103 F C 1.412 177.228 175.800 0.028 0.000 1.152 103 F CA -0.355 57.714 58.000 0.115 0.000 1.385 103 F CB 0.092 39.115 39.000 0.038 0.000 0.981 103 F HN 0.480 nan 8.300 nan 0.000 0.514 104 H N -0.416 118.698 119.070 0.074 0.000 2.372 104 H HA -0.034 4.520 4.556 -0.004 0.000 0.301 104 H C 2.123 177.395 175.328 -0.094 0.000 1.065 104 H CA 1.110 57.156 56.048 -0.004 0.000 1.364 104 H CB -0.087 29.669 29.762 -0.011 0.000 1.406 104 H HN 0.137 nan 8.280 nan 0.000 0.521 105 L N 0.520 121.731 121.223 -0.020 0.000 2.456 105 L HA -0.051 4.287 4.340 -0.004 0.000 0.225 105 L C 0.783 177.298 176.870 -0.592 0.000 1.142 105 L CA 0.797 55.501 54.840 -0.226 0.000 0.796 105 L CB -0.990 41.004 42.059 -0.109 0.000 0.920 105 L HN 0.203 nan 8.230 nan 0.000 0.446 106 A N -0.550 122.041 122.820 -0.382 0.000 2.293 106 A HA 0.344 4.662 4.320 -0.004 0.000 0.302 106 A C 0.307 177.749 177.584 -0.237 0.000 1.119 106 A CA -0.597 51.249 52.037 -0.319 0.000 0.823 106 A CB 0.262 19.315 19.000 0.090 0.000 1.097 106 A HN 0.214 nan 8.150 nan 0.000 0.491 107 K N 1.132 121.453 120.400 -0.132 0.000 2.355 107 K HA 0.055 4.373 4.320 -0.004 0.000 0.270 107 K C 0.444 177.011 176.600 -0.055 0.000 1.003 107 K CA -0.233 56.002 56.287 -0.087 0.000 0.957 107 K CB 0.456 32.956 32.500 -0.001 0.000 0.939 107 K HN 0.805 nan 8.250 nan 0.000 0.482 108 E N 4.304 124.459 120.200 -0.075 0.000 2.415 108 E HA -0.012 4.336 4.350 -0.004 0.000 0.262 108 E C -1.901 174.710 176.600 0.018 0.000 1.038 108 E CA -1.365 54.994 56.400 -0.067 0.000 0.921 108 E CB 0.838 30.498 29.700 -0.066 0.000 0.950 108 E HN 0.449 nan 8.360 nan 0.000 0.438 109 P HA -0.166 nan 4.420 nan 0.000 0.210 109 P C 0.834 178.241 177.300 0.179 0.000 1.185 109 P CA 1.333 64.514 63.100 0.135 0.000 0.924 109 P CB 0.105 31.841 31.700 0.060 0.000 0.786 110 N N -0.664 118.097 118.700 0.102 0.000 2.417 110 N HA -0.204 4.533 4.740 -0.004 0.000 0.187 110 N C 1.615 177.165 175.510 0.066 0.000 1.027 110 N CA 1.028 54.129 53.050 0.085 0.000 0.891 110 N CB -0.293 38.222 38.487 0.048 0.000 0.956 110 N HN 0.445 nan 8.380 nan 0.000 0.442 111 E N -0.131 120.108 120.200 0.065 0.000 2.389 111 E HA 0.144 4.491 4.350 -0.004 0.000 0.199 111 E C 1.722 178.378 176.600 0.093 0.000 0.978 111 E CA 0.078 56.509 56.400 0.050 0.000 0.912 111 E CB 0.229 29.936 29.700 0.011 0.000 0.907 111 E HN 0.218 nan 8.360 nan 0.000 0.494 112 A N 1.531 124.436 122.820 0.141 0.000 1.858 112 A HA -0.169 4.149 4.320 -0.004 0.000 0.216 112 A C 2.105 179.698 177.584 0.015 0.000 1.190 112 A CA 1.186 53.355 52.037 0.220 0.000 0.617 112 A CB -0.787 18.448 19.000 0.392 0.000 0.827 112 A HN 0.359 nan 8.150 nan 0.000 0.443 113 L N 0.502 121.545 121.223 -0.300 0.000 2.051 113 L HA -0.230 4.108 4.340 -0.004 0.000 0.214 113 L C 2.498 179.266 176.870 -0.170 0.000 1.076 113 L CA 2.341 56.772 54.840 -0.681 0.000 0.758 113 L CB -0.679 41.138 42.059 -0.403 0.000 0.890 113 L HN 0.342 nan 8.230 nan 0.000 0.433 114 I N -1.540 119.026 120.570 -0.005 0.000 2.142 114 I HA -0.284 3.883 4.170 -0.004 0.000 0.240 114 I C 2.416 178.645 176.117 0.187 0.000 1.078 114 I CA 1.629 62.975 61.300 0.076 0.000 1.343 114 I CB -1.738 36.312 38.000 0.083 0.000 1.046 114 I HN 0.433 nan 8.210 nan 0.000 0.405 115 F N -0.166 119.822 119.950 0.062 0.000 2.126 115 F HA -0.306 4.219 4.527 -0.003 0.000 0.299 115 F C 2.558 178.471 175.800 0.189 0.000 1.096 115 F CA 2.225 60.312 58.000 0.145 0.000 1.255 115 F CB -0.348 38.758 39.000 0.177 0.000 0.997 115 F HN 0.200 nan 8.300 nan 0.000 0.479 116 Y N 1.556 121.897 120.300 0.067 0.000 2.070 116 Y HA -0.298 4.250 4.550 -0.004 0.000 0.279 116 Y C 2.294 178.177 175.900 -0.027 0.000 1.134 116 Y CA 2.160 60.239 58.100 -0.035 0.000 1.113 116 Y CB -0.927 37.434 38.460 -0.165 0.000 0.981 116 Y HN -0.030 nan 8.280 nan 0.000 0.487 117 N N 0.668 119.473 118.700 0.175 0.000 2.430 117 N HA -0.187 4.551 4.740 -0.004 0.000 0.186 117 N C 1.612 177.126 175.510 0.007 0.000 1.032 117 N CA 1.478 54.573 53.050 0.075 0.000 0.893 117 N CB -0.258 38.286 38.487 0.096 0.000 0.957 117 N HN 0.493 nan 8.380 nan 0.000 0.442 118 K N 0.511 120.927 120.400 0.026 0.000 2.168 118 K HA 0.130 4.448 4.320 -0.004 0.000 0.201 118 K C 1.892 178.569 176.600 0.130 0.000 1.049 118 K CA 0.112 56.414 56.287 0.025 0.000 0.974 118 K CB -0.017 32.490 32.500 0.011 0.000 0.792 118 K HN -0.101 nan 8.250 nan 0.000 0.463 119 I N 0.920 121.523 120.570 0.054 0.000 2.756 119 I HA -0.124 4.044 4.170 -0.004 0.000 0.262 119 I C 1.888 177.991 176.117 -0.022 0.000 1.225 119 I CA 0.704 61.988 61.300 -0.028 0.000 1.472 119 I CB -0.429 37.360 38.000 -0.352 0.000 1.094 119 I HN 0.182 nan 8.210 nan 0.000 0.454 120 I N -0.687 119.858 120.570 -0.043 0.000 3.035 120 I HA 0.009 4.177 4.170 -0.004 0.000 0.271 120 I C 2.174 178.351 176.117 0.099 0.000 1.190 120 I CA 0.683 62.000 61.300 0.029 0.000 1.472 120 I CB -1.042 36.841 38.000 -0.194 0.000 1.116 120 I HN 0.413 nan 8.210 nan 0.000 0.443 121 D N 0.257 120.706 120.400 0.082 0.000 2.263 121 D HA -0.197 4.441 4.640 -0.004 0.000 0.208 121 D C 2.118 178.497 176.300 0.131 0.000 0.971 121 D CA 1.178 55.232 54.000 0.090 0.000 0.867 121 D CB 0.132 40.966 40.800 0.057 0.000 0.929 121 D HN 0.478 nan 8.370 nan 0.000 0.492 122 E N -0.317 119.985 120.200 0.169 0.000 2.140 122 E HA -0.064 4.284 4.350 -0.004 0.000 0.191 122 E C 1.737 178.363 176.600 0.044 0.000 0.973 122 E CA 0.429 56.898 56.400 0.116 0.000 0.829 122 E CB -0.264 29.473 29.700 0.062 0.000 0.781 122 E HN 0.069 nan 8.360 nan 0.000 0.466 123 F N 1.512 121.465 119.950 0.004 0.000 2.095 123 F HA -0.197 4.328 4.527 -0.004 0.000 0.298 123 F C 2.099 177.940 175.800 0.068 0.000 1.104 123 F CA 1.342 59.352 58.000 0.017 0.000 1.232 123 F CB -0.254 38.737 39.000 -0.015 0.000 0.987 123 F HN -0.011 nan 8.300 nan 0.000 0.475 124 K N 0.551 121.100 120.400 0.249 0.000 2.001 124 K HA -0.251 4.067 4.320 -0.004 0.000 0.214 124 K C 2.058 178.725 176.600 0.111 0.000 1.050 124 K CA 1.665 58.038 56.287 0.144 0.000 0.934 124 K CB -0.887 31.668 32.500 0.092 0.000 0.718 124 K HN 0.260 nan 8.250 nan 0.000 0.443 125 K N 1.228 121.687 120.400 0.099 0.000 1.978 125 K HA -0.205 4.113 4.320 -0.004 0.000 0.214 125 K C 2.322 178.968 176.600 0.077 0.000 1.049 125 K CA 1.636 57.967 56.287 0.073 0.000 0.939 125 K CB -0.047 32.498 32.500 0.074 0.000 0.721 125 K HN 0.152 nan 8.250 nan 0.000 0.441 126 Q N -0.901 118.953 119.800 0.091 0.000 1.985 126 Q HA -0.228 4.109 4.340 -0.004 0.000 0.207 126 Q C 1.998 178.101 176.000 0.172 0.000 0.996 126 Q CA 2.068 57.929 55.803 0.098 0.000 0.851 126 Q CB -0.323 28.450 28.738 0.058 0.000 0.921 126 Q HN 0.375 nan 8.270 nan 0.000 0.418 127 Y N 0.342 120.684 120.300 0.070 0.000 2.792 127 Y HA 0.076 4.623 4.550 -0.004 0.000 0.228 127 Y C 0.514 176.441 175.900 0.044 0.000 0.963 127 Y CA 0.625 58.765 58.100 0.066 0.000 1.002 127 Y CB 0.258 38.780 38.460 0.104 0.000 1.061 127 Y HN 0.046 nan 8.280 nan 0.000 0.465 128 N N 0.480 119.040 118.700 -0.233 0.000 2.648 128 N HA 0.014 4.751 4.740 -0.004 0.000 0.272 128 N C -0.518 174.908 175.510 -0.140 0.000 1.118 128 N CA 0.049 52.914 53.050 -0.308 0.000 0.973 128 N CB 1.088 39.211 38.487 -0.607 0.000 1.565 128 N HN 0.452 nan 8.380 nan 0.000 0.542 129 D N 2.498 122.864 120.400 -0.058 0.000 2.244 129 D HA -0.247 4.390 4.640 -0.004 0.000 0.197 129 D C 0.977 177.262 176.300 -0.025 0.000 1.006 129 D CA 1.876 55.865 54.000 -0.018 0.000 0.888 129 D CB 0.261 41.052 40.800 -0.015 0.000 0.912 129 D HN 0.704 nan 8.370 nan 0.000 0.452 130 D N -1.274 119.092 120.400 -0.057 0.000 2.234 130 D HA -0.059 4.579 4.640 -0.004 0.000 0.205 130 D C 1.381 177.672 176.300 -0.016 0.000 0.962 130 D CA 0.778 54.755 54.000 -0.039 0.000 0.855 130 D CB 0.161 40.930 40.800 -0.053 0.000 0.951 130 D HN 0.012 nan 8.370 nan 0.000 0.500 131 K N -0.282 120.115 120.400 -0.005 0.000 2.404 131 K HA 0.159 4.477 4.320 -0.004 0.000 0.194 131 K C -0.091 176.566 176.600 0.095 0.000 1.023 131 K CA -0.028 56.314 56.287 0.092 0.000 1.094 131 K CB 0.657 33.321 32.500 0.273 0.000 0.841 131 K HN 0.117 nan 8.250 nan 0.000 0.523 132 I N 3.101 123.704 120.570 0.054 0.000 2.297 132 I HA 0.207 4.375 4.170 -0.004 0.000 0.291 132 I C 0.247 176.340 176.117 -0.040 0.000 1.033 132 I CA -1.009 60.283 61.300 -0.013 0.000 1.253 132 I CB 0.467 38.470 38.000 0.005 0.000 1.396 132 I HN -0.059 nan 8.210 nan 0.000 0.476 133 K N 4.758 125.116 120.400 -0.070 0.000 2.208 133 K HA 0.811 5.128 4.320 -0.004 0.000 0.247 133 K C -0.212 176.355 176.600 -0.055 0.000 0.953 133 K CA -0.442 55.817 56.287 -0.048 0.000 0.837 133 K CB 2.680 35.155 32.500 -0.041 0.000 1.131 133 K HN 0.616 nan 8.250 nan 0.000 0.431 134 I N -3.169 117.401 120.570 0.000 0.000 3.343 134 I HA 0.882 5.050 4.170 -0.004 0.000 0.315 134 I C -0.047 176.116 176.117 0.076 0.000 1.153 134 I CA -0.608 60.732 61.300 0.067 0.000 0.952 134 I CB 1.235 39.335 38.000 0.166 0.000 1.287 134 I HN 0.713 nan 8.210 nan 0.000 0.472 135 G N 0.097 108.971 108.800 0.123 0.000 2.971 135 G HA2 0.610 4.568 3.960 -0.004 0.000 0.235 135 G HA3 0.610 4.568 3.960 -0.004 0.000 0.235 135 G C -0.975 173.980 174.900 0.092 0.000 1.351 135 G CA -0.717 44.420 45.100 0.062 0.000 1.039 135 G HN 0.900 nan 8.290 nan 0.000 0.563 136 K N 0.483 120.908 120.400 0.042 0.000 2.290 136 K HA 0.353 4.671 4.320 -0.004 0.000 0.250 136 K C -0.396 176.225 176.600 0.034 0.000 1.092 136 K CA -1.065 55.257 56.287 0.058 0.000 1.006 136 K CB -0.581 31.941 32.500 0.036 0.000 1.549 136 K HN 0.283 nan 8.250 nan 0.000 0.436 137 F N 2.330 122.192 119.950 -0.148 0.000 2.594 137 F HA 0.062 4.586 4.527 -0.004 0.000 0.384 137 F C 1.531 177.260 175.800 -0.117 0.000 1.060 137 F CA 2.351 60.196 58.000 -0.259 0.000 1.278 137 F CB 0.327 39.039 39.000 -0.480 0.000 0.977 137 F HN 0.795 nan 8.300 nan 0.000 0.576 138 G N 3.968 112.204 108.800 -0.940 0.000 2.458 138 G HA2 -0.359 3.599 3.960 -0.004 0.000 0.237 138 G HA3 -0.359 3.599 3.960 -0.004 0.000 0.237 138 G C 0.440 175.206 174.900 -0.224 0.000 1.113 138 G CA 0.305 45.048 45.100 -0.596 0.000 0.655 138 G HN 0.848 nan 8.290 nan 0.000 0.513 139 N N -0.103 118.523 118.700 -0.124 0.000 2.326 139 N HA 0.384 5.122 4.740 -0.004 0.000 0.239 139 N C -0.164 175.333 175.510 -0.022 0.000 1.301 139 N CA -0.040 52.992 53.050 -0.029 0.000 0.909 139 N CB 0.485 38.972 38.487 0.001 0.000 1.156 139 N HN 0.401 nan 8.380 nan 0.000 0.462 140 Y N 0.936 121.203 120.300 -0.055 0.000 2.335 140 Y HA 0.306 4.854 4.550 -0.003 0.000 0.331 140 Y C -0.672 175.207 175.900 -0.035 0.000 1.094 140 Y CA -0.134 57.936 58.100 -0.050 0.000 1.253 140 Y CB 0.471 38.910 38.460 -0.034 0.000 1.203 140 Y HN 0.347 nan 8.280 nan 0.000 0.508 141 M N 5.667 124.683 119.600 -0.973 0.000 2.395 141 M HA 0.229 4.707 4.480 -0.004 0.000 0.307 141 M C -1.216 174.623 176.300 -0.769 0.000 1.091 141 M CA -0.817 54.050 55.300 -0.723 0.000 0.919 141 M CB 1.815 34.224 32.600 -0.319 0.000 1.662 141 M HN 0.676 nan 8.290 nan 0.000 0.440 142 N N 2.837 121.263 118.700 -0.457 0.000 2.485 142 N HA 0.505 5.243 4.740 -0.004 0.000 0.243 142 N C -1.928 173.518 175.510 -0.105 0.000 0.987 142 N CA -0.260 52.667 53.050 -0.205 0.000 0.940 142 N CB 0.716 39.179 38.487 -0.040 0.000 1.122 142 N HN 0.422 nan 8.380 nan 0.000 0.509 143 I N 1.920 122.450 120.570 -0.067 0.000 2.382 143 I HA 0.357 4.525 4.170 -0.004 0.000 0.286 143 I C -0.271 175.852 176.117 0.009 0.000 1.002 143 I CA -1.191 60.094 61.300 -0.025 0.000 1.135 143 I CB 1.018 39.014 38.000 -0.007 0.000 1.288 143 I HN 0.458 nan 8.210 nan 0.000 0.448 144 D N 3.385 123.786 120.400 0.003 0.000 2.249 144 D HA 0.484 5.122 4.640 -0.004 0.000 0.246 144 D C -0.505 175.803 176.300 0.013 0.000 1.114 144 D CA 0.090 54.097 54.000 0.012 0.000 0.854 144 D CB 2.410 43.213 40.800 0.005 0.000 1.132 144 D HN 0.442 nan 8.370 nan 0.000 0.461 145 V N 2.375 122.305 119.914 0.027 0.000 2.569 145 V HA 0.273 4.391 4.120 -0.004 0.000 0.301 145 V C -0.639 175.469 176.094 0.024 0.000 1.044 145 V CA -0.441 61.875 62.300 0.028 0.000 0.874 145 V CB 1.987 33.847 31.823 0.061 0.000 1.002 145 V HN 0.490 nan 8.190 nan 0.000 0.424 146 T N 7.118 121.678 114.554 0.010 0.000 2.782 146 T HA 0.322 4.670 4.350 -0.004 0.000 0.298 146 T C 0.156 174.863 174.700 0.012 0.000 0.944 146 T CA -0.113 61.992 62.100 0.007 0.000 1.001 146 T CB -0.473 68.393 68.868 -0.003 0.000 0.932 146 T HN 0.742 nan 8.240 nan 0.000 0.524 147 N N 2.987 121.698 118.700 0.019 0.000 2.518 147 N HA 0.047 4.785 4.740 -0.004 0.000 0.266 147 N C -0.192 175.326 175.510 0.013 0.000 1.196 147 N CA -0.101 52.961 53.050 0.021 0.000 0.947 147 N CB 0.968 39.468 38.487 0.023 0.000 1.098 147 N HN 0.564 nan 8.380 nan 0.000 0.450 148 D N 0.741 121.150 120.400 0.014 0.000 2.736 148 D HA 0.401 5.038 4.640 -0.004 0.000 0.293 148 D C 0.671 176.964 176.300 -0.011 0.000 1.241 148 D CA -0.400 53.609 54.000 0.014 0.000 0.965 148 D CB -0.390 40.440 40.800 0.050 0.000 0.992 148 D HN 0.747 nan 8.370 nan 0.000 0.510 149 G N 2.228 111.021 108.800 -0.012 0.000 4.399 149 G HA2 -0.053 3.905 3.960 -0.004 0.000 0.158 149 G HA3 -0.053 3.905 3.960 -0.004 0.000 0.158 149 G C -1.802 173.092 174.900 -0.010 0.000 1.911 149 G CA -0.132 44.953 45.100 -0.025 0.000 0.926 149 G HN 0.470 nan 8.290 nan 0.000 0.292 150 P HA 0.798 nan 4.420 nan 0.000 0.297 150 P C -1.311 175.991 177.300 0.004 0.000 1.307 150 P CA -0.571 62.529 63.100 0.000 0.000 0.773 150 P CB 2.151 33.856 31.700 0.009 0.000 1.265 151 V N -0.366 119.551 119.914 0.004 0.000 2.653 151 V HA 0.309 4.426 4.120 -0.004 0.000 0.298 151 V C -0.705 175.405 176.094 0.027 0.000 1.097 151 V CA -0.496 61.820 62.300 0.026 0.000 0.908 151 V CB 1.685 33.507 31.823 -0.003 0.000 1.024 151 V HN 0.739 nan 8.190 nan 0.000 0.435 152 T N 3.516 118.094 114.554 0.040 0.000 2.809 152 T HA 0.680 5.028 4.350 -0.004 0.000 0.284 152 T C -0.437 174.292 174.700 0.048 0.000 0.992 152 T CA -0.461 61.667 62.100 0.046 0.000 0.957 152 T CB 1.771 70.661 68.868 0.037 0.000 0.942 152 T HN 0.332 nan 8.240 nan 0.000 0.439 153 I N 3.269 123.872 120.570 0.054 0.000 2.493 153 I HA 0.621 4.789 4.170 -0.004 0.000 0.298 153 I C -0.953 175.223 176.117 0.098 0.000 0.998 153 I CA -1.174 60.156 61.300 0.050 0.000 1.137 153 I CB 1.273 39.280 38.000 0.012 0.000 1.310 153 I HN 0.860 nan 8.210 nan 0.000 0.445 154 Y N 5.396 125.668 120.300 -0.047 0.000 2.446 154 Y HA 0.807 5.355 4.550 -0.004 0.000 0.345 154 Y C -0.580 175.274 175.900 -0.076 0.000 0.984 154 Y CA -0.555 57.511 58.100 -0.057 0.000 1.058 154 Y CB 1.758 40.178 38.460 -0.067 0.000 1.220 154 Y HN 0.484 nan 8.280 nan 0.000 0.455 155 I N 3.732 123.842 120.570 -0.767 0.000 2.827 155 I HA 0.360 4.528 4.170 -0.004 0.000 0.298 155 I C -1.515 174.105 176.117 -0.828 0.000 1.235 155 I CA -1.012 59.937 61.300 -0.586 0.000 1.021 155 I CB 2.008 39.802 38.000 -0.344 0.000 1.259 155 I HN 0.710 nan 8.210 nan 0.000 0.427 156 D N 1.545 121.658 120.400 -0.479 0.000 2.620 156 D HA 0.306 4.944 4.640 -0.004 0.000 0.252 156 D C 1.042 177.168 176.300 -0.290 0.000 1.207 156 D CA -0.013 53.770 54.000 -0.362 0.000 0.884 156 D CB 2.419 43.122 40.800 -0.162 0.000 1.262 156 D HN 0.816 nan 8.370 nan 0.000 0.552 157 T N 0.166 114.567 114.554 -0.255 0.000 3.025 157 T HA -0.093 4.255 4.350 -0.004 0.000 0.270 157 T C 1.019 175.772 174.700 0.089 0.000 1.126 157 T CA 0.838 62.836 62.100 -0.170 0.000 1.105 157 T CB -0.173 68.704 68.868 0.014 0.000 0.884 157 T HN 0.320 nan 8.240 nan 0.000 0.522 158 H N 0.000 119.010 119.070 -0.100 0.000 2.539 158 H HA 0.000 4.554 4.556 -0.004 0.000 0.296 158 H CA 0.000 56.013 56.048 -0.058 0.000 1.023 158 H CB 0.000 29.725 29.762 -0.062 0.000 1.292 158 H HN 0.000 nan 8.280 nan 0.000 0.496