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_B DATA FIRST_RESID 1 DATA SEQUENCE MRVVIQRVKG AILSVRKENI GENEKELEII SEIKNGLICF LGIHKNDTWE DATA SEQUENCE DALYIIRKCL NLRLWNNDNK TWDKNVKDLN YELLIVSQFT LFGNTKKGNK DATA SEQUENCE PDFHLAKEPN EALIFYNKII DEFKKQYNDD KIKIGKFGNY MNIDVTNDGP DATA SEQUENCE VTIYIDTHDI 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 0.000 176.366 176.300 0.110 0.000 1.140 1 M CA 0.000 55.448 55.300 0.247 0.000 0.988 1 M CB 0.000 32.724 32.600 0.208 0.000 1.302 2 R N 0.657 121.180 120.500 0.039 0.000 2.500 2 R HA 0.934 5.409 4.340 0.226 0.000 0.275 2 R C -0.242 175.976 176.300 -0.138 0.000 1.051 2 R CA -0.631 55.339 56.100 -0.216 0.000 1.088 2 R CB 2.322 32.366 30.300 -0.427 0.000 1.063 2 R HN 0.937 nan 8.270 nan 0.000 0.511 3 V N 2.115 121.887 119.914 -0.237 0.000 3.012 3 V HA 0.419 4.675 4.120 0.226 0.000 0.307 3 V C -1.468 174.572 176.094 -0.090 0.000 1.166 3 V CA -0.719 61.527 62.300 -0.090 0.000 0.974 3 V CB 2.572 34.373 31.823 -0.037 0.000 1.040 3 V HN 0.445 nan 8.190 nan 0.000 0.428 4 V N 6.418 126.372 119.914 0.066 0.000 2.378 4 V HA 0.515 4.771 4.120 0.226 0.000 0.288 4 V C -0.248 175.854 176.094 0.013 0.000 1.016 4 V CA -0.398 61.985 62.300 0.139 0.000 0.840 4 V CB 1.719 33.755 31.823 0.355 0.000 0.994 4 V HN 0.695 nan 8.190 nan 0.000 0.431 5 I N 4.488 125.053 120.570 -0.008 0.000 2.330 5 I HA 0.464 4.770 4.170 0.226 0.000 0.289 5 I C 0.015 176.098 176.117 -0.057 0.000 1.001 5 I CA -0.738 60.520 61.300 -0.069 0.000 1.193 5 I CB 0.991 38.968 38.000 -0.039 0.000 1.345 5 I HN 0.784 nan 8.210 nan 0.000 0.461 6 Q N 3.649 123.382 119.800 -0.110 0.000 2.341 6 Q HA 0.435 4.911 4.340 0.226 0.000 0.268 6 Q C -0.026 175.923 176.000 -0.084 0.000 1.013 6 Q CA -0.619 55.141 55.803 -0.072 0.000 0.798 6 Q CB 2.237 30.949 28.738 -0.044 0.000 1.253 6 Q HN 0.628 nan 8.270 nan 0.000 0.457 7 R N 2.510 122.946 120.500 -0.106 0.000 2.370 7 R HA 0.280 4.755 4.340 0.226 0.000 0.309 7 R C -0.534 175.737 176.300 -0.049 0.000 1.059 7 R CA -0.028 55.989 56.100 -0.139 0.000 0.981 7 R CB 0.271 30.352 30.300 -0.365 0.000 0.972 7 R HN 0.479 nan 8.270 nan 0.000 0.437 8 V N 1.408 121.339 119.914 0.030 0.000 3.040 8 V HA 0.416 4.672 4.120 0.226 0.000 0.312 8 V C 0.325 176.441 176.094 0.038 0.000 1.115 8 V CA -0.951 61.363 62.300 0.023 0.000 0.998 8 V CB 2.352 34.175 31.823 -0.001 0.000 1.042 8 V HN 0.702 nan 8.190 nan 0.000 0.433 9 K N 1.179 121.581 120.400 0.004 0.000 2.314 9 K HA 0.412 4.867 4.320 0.226 0.000 0.198 9 K C 0.652 177.214 176.600 -0.064 0.000 1.045 9 K CA 1.166 57.433 56.287 -0.034 0.000 0.988 9 K CB 0.653 33.141 32.500 -0.021 0.000 0.783 9 K HN 1.128 nan 8.250 nan 0.000 0.484 10 G N -0.572 108.205 108.800 -0.038 0.000 2.559 10 G HA2 0.590 4.686 3.960 0.226 0.000 0.291 10 G HA3 0.590 4.686 3.960 0.226 0.000 0.291 10 G C -1.874 173.014 174.900 -0.020 0.000 1.424 10 G CA -0.189 44.889 45.100 -0.038 0.000 0.786 10 G HN 0.103 nan 8.290 nan 0.000 0.485 11 A N -0.868 121.942 122.820 -0.016 0.000 2.530 11 A HA 0.615 5.071 4.320 0.226 0.000 0.297 11 A C -1.399 176.186 177.584 0.002 0.000 1.059 11 A CA -0.316 51.719 52.037 -0.003 0.000 0.782 11 A CB 1.145 20.139 19.000 -0.010 0.000 1.301 11 A HN 1.683 nan 8.150 nan 0.000 0.394 12 I N 3.550 124.128 120.570 0.013 0.000 2.420 12 I HA 0.449 4.755 4.170 0.226 0.000 0.282 12 I C -0.058 176.075 176.117 0.027 0.000 1.019 12 I CA -0.476 60.834 61.300 0.017 0.000 1.130 12 I CB 0.816 38.826 38.000 0.016 0.000 1.262 12 I HN 0.784 nan 8.210 nan 0.000 0.454 13 L N 6.194 127.434 121.223 0.028 0.000 2.312 13 L HA 0.765 5.241 4.340 0.226 0.000 0.281 13 L C 0.231 177.126 176.870 0.042 0.000 1.070 13 L CA 0.254 55.116 54.840 0.036 0.000 0.805 13 L CB 1.448 43.529 42.059 0.037 0.000 1.174 13 L HN 0.837 nan 8.230 nan 0.000 0.434 14 S N 3.888 119.619 115.700 0.052 0.000 2.556 14 S HA 0.796 5.402 4.470 0.226 0.000 0.271 14 S C -0.661 173.997 174.600 0.098 0.000 1.135 14 S CA -0.632 57.608 58.200 0.067 0.000 0.858 14 S CB 1.741 64.981 63.200 0.067 0.000 1.114 14 S HN 0.657 nan 8.310 nan 0.000 0.468 15 V N -1.310 118.666 119.914 0.103 0.000 3.164 15 V HA 0.843 5.099 4.120 0.226 0.000 0.313 15 V C -0.856 175.309 176.094 0.118 0.000 1.188 15 V CA -1.612 60.773 62.300 0.140 0.000 1.058 15 V CB 1.458 33.347 31.823 0.111 0.000 1.110 15 V HN 1.202 nan 8.190 nan 0.000 0.453 16 R N -0.234 120.335 120.500 0.116 0.000 2.664 16 R HA 0.892 5.368 4.340 0.226 0.000 0.286 16 R C 0.179 176.507 176.300 0.047 0.000 0.967 16 R CA -0.240 55.894 56.100 0.058 0.000 0.933 16 R CB 1.657 31.966 30.300 0.014 0.000 1.146 16 R HN 0.840 nan 8.270 nan 0.000 0.468 17 K N 0.842 121.260 120.400 0.029 0.000 2.225 17 K HA 0.354 4.810 4.320 0.226 0.000 0.204 17 K C 0.498 177.108 176.600 0.017 0.000 1.047 17 K CA 1.497 57.799 56.287 0.026 0.000 0.970 17 K CB -0.262 nan 32.500 nan 0.000 0.939 17 K HN 1.100 nan 8.250 nan 0.000 0.472 18 E N -3.603 116.602 120.200 0.008 0.000 6.013 18 E HA 0.457 4.943 4.350 0.226 0.000 0.521 18 E C -0.012 176.589 176.600 0.001 0.000 0.954 18 E CA 0.849 57.251 56.400 0.003 0.000 2.801 18 E CB -2.418 nan 29.700 nan 0.000 0.816 18 E HN 1.960 nan 8.360 nan 0.000 0.304 19 N N -2.784 115.915 118.700 -0.003 0.000 2.715 19 N HA 0.448 5.323 4.740 0.226 0.000 0.144 19 N C 1.579 177.086 175.510 -0.005 0.000 1.517 19 N CA 1.101 54.149 53.050 -0.003 0.000 2.592 19 N CB -2.297 nan 38.487 nan 0.000 1.304 19 N HN 2.377 nan 8.380 nan 0.000 0.959 20 I N 0.395 120.959 120.570 -0.009 0.000 2.662 20 I HA 0.860 5.166 4.170 0.226 0.000 0.291 20 I C 1.382 177.491 176.117 -0.014 0.000 1.046 20 I CA -0.025 61.268 61.300 -0.012 0.000 1.361 20 I CB 1.227 nan 38.000 nan 0.000 1.429 20 I HN 1.473 nan 8.210 nan 0.000 0.558 21 G N 2.077 110.870 108.800 -0.013 0.000 4.729 21 G HA2 0.618 4.713 3.960 0.226 0.000 0.258 21 G HA3 0.618 4.713 3.960 0.226 0.000 0.258 21 G C -0.035 174.857 174.900 -0.013 0.000 1.188 21 G CA 1.261 46.353 45.100 -0.012 0.000 0.866 21 G HN 1.424 nan 8.290 nan 0.000 0.562 22 E N -1.239 118.951 120.200 -0.016 0.000 2.564 22 E HA 0.489 4.975 4.350 0.226 0.000 0.203 22 E C 0.828 177.417 176.600 -0.018 0.000 0.867 22 E CA 1.250 57.641 56.400 -0.015 0.000 1.250 22 E CB -0.056 nan 29.700 nan 0.000 1.215 22 E HN 1.608 nan 8.360 nan 0.000 0.566 23 N N -1.619 117.066 118.700 -0.025 0.000 3.884 23 N HA 0.535 5.411 4.740 0.226 0.000 0.107 23 N C 0.170 175.655 175.510 -0.042 0.000 0.820 23 N CA 1.163 54.195 53.050 -0.030 0.000 3.261 23 N CB -1.850 nan 38.487 nan 0.000 1.236 23 N HN 1.766 nan 8.380 nan 0.000 0.813 24 E N -2.720 117.447 120.200 -0.055 0.000 2.792 24 E HA 0.560 5.046 4.350 0.226 0.000 0.237 24 E C -0.110 176.456 176.600 -0.057 0.000 1.201 24 E CA 1.120 57.473 56.400 -0.079 0.000 0.806 24 E CB -2.649 nan 29.700 nan 0.000 1.161 24 E HN 2.583 nan 8.360 nan 0.000 0.432 25 K N -0.576 119.796 120.400 -0.047 0.000 2.371 25 K HA 1.129 5.585 4.320 0.226 0.000 0.251 25 K C 0.671 177.257 176.600 -0.024 0.000 0.934 25 K CA 0.753 57.023 56.287 -0.029 0.000 0.798 25 K CB 0.819 nan 32.500 nan 0.000 1.204 25 K HN 2.237 nan 8.250 nan 0.000 0.427 26 E N 1.197 121.390 120.200 -0.012 0.000 5.688 26 E HA 0.013 4.499 4.350 0.226 0.000 0.186 26 E C -0.926 175.676 176.600 0.004 0.000 1.158 26 E CA 0.360 56.758 56.400 -0.003 0.000 1.304 26 E CB -2.221 nan 29.700 nan 0.000 0.990 26 E HN 0.821 nan 8.360 nan 0.000 0.358 27 L N 0.769 122.001 121.223 0.014 0.000 2.325 27 L HA 0.842 5.318 4.340 0.226 0.000 0.278 27 L C 0.523 177.415 176.870 0.035 0.000 1.023 27 L CA -0.343 54.517 54.840 0.032 0.000 0.811 27 L CB 1.862 43.946 42.059 0.041 0.000 1.249 27 L HN 0.809 nan 8.230 nan 0.000 0.431 28 E N 2.130 122.358 120.200 0.046 0.000 2.246 28 E HA 0.346 4.832 4.350 0.226 0.000 0.266 28 E C -1.132 175.495 176.600 0.044 0.000 0.880 28 E CA -0.566 55.858 56.400 0.040 0.000 0.762 28 E CB 2.160 31.882 29.700 0.036 0.000 1.180 28 E HN 0.305 nan 8.360 nan 0.000 0.416 29 I N 4.178 124.769 120.570 0.036 0.000 2.556 29 I HA 0.019 4.325 4.170 0.226 0.000 0.284 29 I C 1.375 177.511 176.117 0.033 0.000 1.114 29 I CA 0.018 61.339 61.300 0.034 0.000 1.418 29 I CB 0.149 38.164 38.000 0.026 0.000 1.394 29 I HN 0.656 nan 8.210 nan 0.000 0.552 30 I N 0.710 121.302 120.570 0.036 0.000 4.327 30 I HA 0.560 4.866 4.170 0.226 0.000 0.331 30 I C 0.521 176.656 176.117 0.031 0.000 1.348 30 I CA -0.011 61.310 61.300 0.036 0.000 1.152 30 I CB -0.657 37.370 38.000 0.046 0.000 1.151 30 I HN 0.645 nan 8.210 nan 0.000 0.410 31 S N 0.105 115.821 115.700 0.027 0.000 2.622 31 S HA 0.602 5.208 4.470 0.226 0.000 0.275 31 S C -1.480 173.128 174.600 0.013 0.000 1.112 31 S CA -0.201 58.011 58.200 0.019 0.000 0.837 31 S CB 1.881 65.095 63.200 0.022 0.000 1.082 31 S HN 0.955 nan 8.310 nan 0.000 0.456 32 E N -0.896 119.307 120.200 0.004 0.000 2.396 32 E HA 0.692 5.177 4.350 0.226 0.000 0.280 32 E C -1.150 175.444 176.600 -0.011 0.000 1.065 32 E CA -1.110 55.289 56.400 -0.001 0.000 0.831 32 E CB 0.855 30.556 29.700 0.001 0.000 1.272 32 E HN 0.759 nan 8.360 nan 0.000 0.443 33 I N -1.146 119.413 120.570 -0.018 0.000 2.828 33 I HA 0.735 5.041 4.170 0.226 0.000 0.302 33 I C -0.303 175.790 176.117 -0.040 0.000 1.101 33 I CA -0.861 60.422 61.300 -0.027 0.000 1.031 33 I CB 1.390 39.373 38.000 -0.027 0.000 1.231 33 I HN 0.690 nan 8.210 nan 0.000 0.427 34 K N 1.544 121.908 120.400 -0.059 0.000 3.336 34 K HA 0.393 4.849 4.320 0.226 0.000 0.260 34 K C 0.203 176.716 176.600 -0.145 0.000 1.053 34 K CA -0.452 55.783 56.287 -0.088 0.000 1.662 34 K CB -0.405 32.040 32.500 -0.091 0.000 2.392 34 K HN 0.760 nan 8.250 nan 0.000 0.748 35 N N 0.537 119.072 118.700 -0.274 0.000 2.365 35 N HA 0.165 5.041 4.740 0.226 0.000 0.265 35 N C 0.240 175.445 175.510 -0.509 0.000 1.288 35 N CA 1.211 53.948 53.050 -0.523 0.000 0.869 35 N CB 0.204 38.062 38.487 -1.048 0.000 1.071 35 N HN 0.639 nan 8.380 nan 0.000 0.480 36 G N 0.919 109.630 108.800 -0.149 0.000 2.513 36 G HA2 0.250 4.346 3.960 0.226 0.000 0.182 36 G HA3 0.250 4.346 3.960 0.226 0.000 0.182 36 G C -1.769 173.327 174.900 0.327 0.000 1.190 36 G CA -0.706 44.501 45.100 0.179 0.000 0.987 36 G HN 0.420 nan 8.290 nan 0.000 0.479 37 L N 0.200 121.548 121.223 0.209 0.000 2.370 37 L HA 0.819 5.295 4.340 0.226 0.000 0.266 37 L C -0.414 176.427 176.870 -0.049 0.000 1.002 37 L CA -1.113 53.777 54.840 0.084 0.000 0.818 37 L CB 2.245 44.368 42.059 0.107 0.000 1.325 37 L HN 0.650 nan 8.230 nan 0.000 0.418 38 I N 0.757 121.236 120.570 -0.151 0.000 2.509 38 I HA 0.680 4.986 4.170 0.226 0.000 0.293 38 I C -0.981 174.863 176.117 -0.455 0.000 1.020 38 I CA -0.503 60.621 61.300 -0.294 0.000 1.088 38 I CB 1.167 38.966 38.000 -0.336 0.000 1.267 38 I HN 0.809 nan 8.210 nan 0.000 0.430 39 C N 7.161 126.176 119.300 -0.475 0.000 2.396 39 C HA 0.680 5.276 4.460 0.226 0.000 0.321 39 C C -0.787 173.965 174.990 -0.397 0.000 1.233 39 C CA -0.701 58.071 59.018 -0.410 0.000 1.440 39 C CB 0.581 28.211 27.740 -0.184 0.000 2.110 39 C HN 0.756 nan 8.230 nan 0.000 0.473 40 F N 3.687 123.631 119.950 -0.011 0.000 2.313 40 F HA 0.507 5.032 4.527 -0.003 0.000 0.369 40 F C 0.058 175.849 175.800 -0.014 0.000 1.109 40 F CA -0.813 57.173 58.000 -0.023 0.000 1.132 40 F CB 0.504 39.481 39.000 -0.038 0.000 1.291 40 F HN 0.310 nan 8.300 nan 0.000 0.496 41 L N 3.026 124.356 121.223 0.179 0.000 2.289 41 L HA 0.848 5.324 4.340 0.226 0.000 0.285 41 L C 0.057 177.002 176.870 0.124 0.000 1.049 41 L CA -0.222 54.704 54.840 0.143 0.000 0.804 41 L CB 1.366 43.539 42.059 0.190 0.000 1.195 41 L HN 0.577 nan 8.230 nan 0.000 0.428 42 G N 4.656 113.551 108.800 0.159 0.000 2.590 42 G HA2 0.591 4.687 3.960 0.226 0.000 0.310 42 G HA3 0.591 4.687 3.960 0.226 0.000 0.310 42 G C -1.320 173.861 174.900 0.468 0.000 1.347 42 G CA -0.376 44.884 45.100 0.267 0.000 0.963 42 G HN 0.437 nan 8.290 nan 0.000 0.494 43 I N 3.177 124.015 120.570 0.447 0.000 2.331 43 I HA 0.310 4.616 4.170 0.226 0.000 0.292 43 I C 0.469 176.714 176.117 0.214 0.000 0.998 43 I CA -1.325 60.237 61.300 0.437 0.000 1.267 43 I CB 0.672 38.961 38.000 0.482 0.000 1.386 43 I HN 0.717 nan 8.210 nan 0.000 0.476 44 H N 4.075 123.101 119.070 -0.073 0.000 2.547 44 H HA 0.227 4.918 4.556 0.225 0.000 0.362 44 H C 1.307 176.489 175.328 -0.243 0.000 1.181 44 H CA 0.085 55.775 56.048 -0.597 0.000 1.376 44 H CB 1.052 30.461 29.762 -0.588 0.000 1.488 44 H HN 0.721 nan 8.280 nan 0.000 0.583 45 K N 2.025 122.456 120.400 0.051 0.000 2.127 45 K HA -0.152 4.304 4.320 0.226 0.000 0.208 45 K C -0.062 176.657 176.600 0.198 0.000 1.047 45 K CA 1.778 58.154 56.287 0.149 0.000 0.927 45 K CB 0.172 32.713 32.500 0.068 0.000 0.716 45 K HN 0.535 nan 8.250 nan 0.000 0.450 46 N N 1.657 120.515 118.700 0.263 0.000 2.598 46 N HA 0.087 4.963 4.740 0.226 0.000 0.309 46 N C -1.340 174.162 175.510 -0.014 0.000 1.645 46 N CA -0.176 52.891 53.050 0.028 0.000 0.936 46 N CB 0.770 39.241 38.487 -0.027 0.000 1.323 46 N HN 0.090 nan 8.380 nan 0.000 0.497 47 D N 1.184 121.592 120.400 0.014 0.000 2.304 47 D HA 0.227 5.003 4.640 0.226 0.000 0.247 47 D C 1.085 177.342 176.300 -0.072 0.000 1.089 47 D CA 0.359 54.390 54.000 0.052 0.000 0.910 47 D CB 1.670 42.592 40.800 0.202 0.000 1.199 47 D HN 0.249 nan 8.370 nan 0.000 0.426 48 T N -2.171 112.427 114.554 0.074 0.000 2.735 48 T HA 0.182 4.668 4.350 0.226 0.000 0.262 48 T C 1.102 176.039 174.700 0.394 0.000 0.955 48 T CA -0.863 61.311 62.100 0.123 0.000 1.022 48 T CB 0.928 69.870 68.868 0.123 0.000 1.455 48 T HN 0.541 nan 8.240 nan 0.000 0.583 49 W N 0.543 121.957 121.300 0.190 0.000 2.441 49 W HA -0.033 4.766 4.660 0.232 0.000 0.302 49 W C 1.855 178.489 176.519 0.193 0.000 1.191 49 W CA 0.954 58.458 57.345 0.265 0.000 1.327 49 W CB -0.029 29.535 29.460 0.173 0.000 1.128 49 W HN 0.648 nan 8.180 nan 0.000 0.522 50 E N 0.851 121.190 120.200 0.232 0.000 2.233 50 E HA -0.234 4.252 4.350 0.226 0.000 0.199 50 E C 1.451 178.066 176.600 0.024 0.000 1.004 50 E CA 1.550 58.000 56.400 0.083 0.000 0.819 50 E CB -0.443 29.320 29.700 0.104 0.000 0.738 50 E HN 0.455 nan 8.360 nan 0.000 0.478 51 D N 0.136 120.584 120.400 0.080 0.000 2.084 51 D HA -0.076 4.700 4.640 0.226 0.000 0.199 51 D C 1.922 178.218 176.300 -0.006 0.000 0.981 51 D CA 1.343 55.403 54.000 0.101 0.000 0.841 51 D CB -0.220 40.712 40.800 0.220 0.000 0.997 51 D HN 0.127 nan 8.370 nan 0.000 0.454 52 A N 1.587 124.341 122.820 -0.110 0.000 1.903 52 A HA -0.212 4.243 4.320 0.226 0.000 0.219 52 A C 2.481 179.753 177.584 -0.519 0.000 1.191 52 A CA 1.323 53.101 52.037 -0.432 0.000 0.638 52 A CB -1.054 17.397 19.000 -0.915 0.000 0.823 52 A HN 0.221 nan 8.150 nan 0.000 0.451 53 L N -2.525 118.338 121.223 -0.601 0.000 1.990 53 L HA -0.264 4.212 4.340 0.226 0.000 0.213 53 L C 2.610 179.342 176.870 -0.231 0.000 1.072 53 L CA 2.243 56.818 54.840 -0.441 0.000 0.755 53 L CB -0.815 41.054 42.059 -0.316 0.000 0.889 53 L HN 0.581 nan 8.230 nan 0.000 0.432 54 Y N 0.521 120.697 120.300 -0.207 0.000 2.165 54 Y HA -0.322 4.360 4.550 0.221 0.000 0.286 54 Y C 2.609 178.421 175.900 -0.147 0.000 1.155 54 Y CA 1.901 59.921 58.100 -0.133 0.000 1.164 54 Y CB -0.263 38.153 38.460 -0.073 0.000 0.978 54 Y HN -0.086 nan 8.280 nan 0.000 0.513 55 I N -0.873 119.680 120.570 -0.029 0.000 2.039 55 I HA -0.383 3.922 4.170 0.226 0.000 0.233 55 I C 2.477 178.464 176.117 -0.215 0.000 1.040 55 I CA 1.425 62.678 61.300 -0.077 0.000 1.308 55 I CB -1.672 36.289 38.000 -0.066 0.000 1.035 55 I HN 0.331 nan 8.210 nan 0.000 0.392 56 I N 0.630 120.913 120.570 -0.477 0.000 2.113 56 I HA -0.357 3.949 4.170 0.226 0.000 0.242 56 I C 2.722 178.596 176.117 -0.405 0.000 1.057 56 I CA 2.373 63.165 61.300 -0.846 0.000 1.314 56 I CB -1.871 35.485 38.000 -1.073 0.000 1.022 56 I HN 0.497 nan 8.210 nan 0.000 0.408 57 R N 0.649 120.946 120.500 -0.338 0.000 2.094 57 R HA -0.258 4.218 4.340 0.226 0.000 0.239 57 R C 2.455 178.618 176.300 -0.229 0.000 1.137 57 R CA 2.004 57.948 56.100 -0.261 0.000 0.943 57 R CB -0.346 29.781 30.300 -0.289 0.000 0.850 57 R HN 0.379 nan 8.270 nan 0.000 0.433 58 K N 0.536 120.765 120.400 -0.286 0.000 2.002 58 K HA -0.123 4.333 4.320 0.226 0.000 0.209 58 K C 2.243 178.797 176.600 -0.077 0.000 1.048 58 K CA 1.576 57.734 56.287 -0.215 0.000 0.930 58 K CB -0.924 31.422 32.500 -0.257 0.000 0.714 58 K HN 0.344 nan 8.250 nan 0.000 0.438 59 C N 0.895 120.192 119.300 -0.004 0.000 2.403 59 C HA -0.099 4.497 4.460 0.226 0.000 0.279 59 C C 2.508 177.558 174.990 0.100 0.000 1.269 59 C CA 0.644 59.729 59.018 0.112 0.000 1.774 59 C CB -0.947 27.002 27.740 0.349 0.000 1.993 59 C HN 0.332 nan 8.230 nan 0.000 0.496 60 L N 0.243 121.492 121.223 0.043 0.000 2.640 60 L HA 0.162 4.637 4.340 0.226 0.000 0.230 60 L C 1.391 178.215 176.870 -0.076 0.000 1.123 60 L CA 0.545 55.367 54.840 -0.030 0.000 0.900 60 L CB -0.251 41.787 42.059 -0.036 0.000 1.146 60 L HN 0.404 nan 8.230 nan 0.000 0.484 61 N N -0.715 117.953 118.700 -0.053 0.000 2.118 61 N HA 0.236 5.112 4.740 0.226 0.000 0.226 61 N C 0.093 175.596 175.510 -0.011 0.000 1.305 61 N CA -0.066 52.955 53.050 -0.049 0.000 0.890 61 N CB 1.243 39.685 38.487 -0.076 0.000 1.118 61 N HN 0.146 nan 8.380 nan 0.000 0.511 62 L N 1.983 123.212 121.223 0.009 0.000 2.410 62 L HA 0.218 4.694 4.340 0.226 0.000 0.273 62 L C 0.683 177.614 176.870 0.102 0.000 1.144 62 L CA 0.046 54.907 54.840 0.035 0.000 0.863 62 L CB 0.525 42.597 42.059 0.022 0.000 1.140 62 L HN -0.231 nan 8.230 nan 0.000 0.463 63 R N 5.043 125.617 120.500 0.124 0.000 3.701 63 R HA 0.187 4.663 4.340 0.226 0.000 0.210 63 R C 0.240 176.699 176.300 0.265 0.000 1.598 63 R CA -0.105 56.110 56.100 0.192 0.000 1.427 63 R CB -0.077 30.320 30.300 0.163 0.000 1.339 63 R HN 0.628 nan 8.270 nan 0.000 0.720 64 L N 0.620 121.950 121.223 0.178 0.000 2.688 64 L HA 0.220 4.695 4.340 0.226 0.000 0.234 64 L C -0.050 176.571 176.870 -0.415 0.000 1.192 64 L CA 0.014 54.840 54.840 -0.024 0.000 0.984 64 L CB -0.164 41.743 42.059 -0.253 0.000 1.232 64 L HN 0.410 nan 8.230 nan 0.000 0.465 65 W N 1.302 122.576 121.300 -0.044 0.000 2.683 65 W HA 0.324 5.125 4.660 0.235 0.000 0.329 65 W C -0.426 175.994 176.519 -0.164 0.000 1.037 65 W CA -0.931 56.344 57.345 -0.116 0.000 1.232 65 W CB 1.681 31.120 29.460 -0.035 0.000 1.390 65 W HN 0.027 nan 8.180 nan 0.000 0.465 66 N N 3.480 122.142 118.700 -0.063 0.000 2.470 66 N HA 0.037 4.912 4.740 0.226 0.000 0.268 66 N C -0.325 175.196 175.510 0.019 0.000 1.136 66 N CA 0.202 53.193 53.050 -0.099 0.000 0.961 66 N CB 1.025 39.397 38.487 -0.192 0.000 1.067 66 N HN 0.261 nan 8.380 nan 0.000 0.468 67 N N 2.426 121.137 118.700 0.018 0.000 2.504 67 N HA 0.131 5.007 4.740 0.226 0.000 0.280 67 N C -0.314 175.200 175.510 0.007 0.000 1.052 67 N CA -0.064 52.998 53.050 0.019 0.000 0.887 67 N CB 0.980 39.478 38.487 0.018 0.000 1.323 67 N HN 0.562 nan 8.380 nan 0.000 0.509 68 D N 2.022 122.424 120.400 0.003 0.000 3.923 68 D HA -0.258 4.518 4.640 0.226 0.000 0.159 68 D C 0.657 176.958 176.300 0.001 0.000 1.003 68 D CA 0.831 54.832 54.000 0.002 0.000 1.071 68 D CB -0.795 40.006 40.800 0.002 0.000 0.567 68 D HN 0.540 nan 8.370 nan 0.000 0.615 69 N N 0.406 119.109 118.700 0.005 0.000 2.135 69 N HA -0.064 4.812 4.740 0.226 0.000 0.186 69 N C -0.052 175.465 175.510 0.011 0.000 1.027 69 N CA 1.261 54.315 53.050 0.007 0.000 0.849 69 N CB -0.160 38.334 38.487 0.011 0.000 1.002 69 N HN 0.289 nan 8.380 nan 0.000 0.425 70 K N 0.618 121.029 120.400 0.018 0.000 2.295 70 K HA 0.085 4.541 4.320 0.226 0.000 0.270 70 K C 0.202 176.813 176.600 0.019 0.000 1.011 70 K CA -0.083 56.224 56.287 0.032 0.000 0.953 70 K CB 0.790 33.317 32.500 0.045 0.000 0.956 70 K HN 0.181 nan 8.250 nan 0.000 0.477 71 T N -2.001 112.579 114.554 0.042 0.000 2.929 71 T HA 0.383 4.869 4.350 0.226 0.000 0.284 71 T C -0.644 174.111 174.700 0.093 0.000 1.014 71 T CA -0.891 61.181 62.100 -0.047 0.000 1.051 71 T CB 0.172 69.029 68.868 -0.019 0.000 1.028 71 T HN 0.650 nan 8.240 nan 0.000 0.485 72 W N 0.800 122.112 121.300 0.020 0.000 6.562 72 W HA -0.126 4.663 4.660 0.215 0.000 0.418 72 W C 0.224 176.762 176.519 0.030 0.000 1.645 72 W CA 0.677 58.030 57.345 0.013 0.000 1.086 72 W CB -1.952 27.503 29.460 -0.007 0.000 2.865 72 W HN 0.934 nan 8.180 nan 0.000 1.517 73 D N -0.219 120.281 120.400 0.167 0.000 2.473 73 D HA 0.056 4.831 4.640 0.226 0.000 0.230 73 D C 0.673 177.040 176.300 0.111 0.000 1.097 73 D CA 0.807 54.882 54.000 0.125 0.000 0.861 73 D CB 0.421 41.267 40.800 0.077 0.000 1.114 73 D HN -0.189 nan 8.370 nan 0.000 0.500 74 K N 0.939 121.433 120.400 0.156 0.000 2.427 74 K HA 0.352 4.808 4.320 0.226 0.000 0.252 74 K C -0.741 176.001 176.600 0.237 0.000 0.931 74 K CA -0.793 55.573 56.287 0.131 0.000 0.793 74 K CB 1.680 34.206 32.500 0.044 0.000 1.211 74 K HN 0.082 nan 8.250 nan 0.000 0.426 75 N N -0.833 117.935 118.700 0.114 0.000 2.495 75 N HA 0.094 4.970 4.740 0.226 0.000 0.280 75 N C 0.946 176.467 175.510 0.018 0.000 1.168 75 N CA -0.745 52.389 53.050 0.141 0.000 0.978 75 N CB 0.849 39.349 38.487 0.021 0.000 1.191 75 N HN 0.165 nan 8.380 nan 0.000 0.497 76 V N 0.763 120.750 119.914 0.122 0.000 2.370 76 V HA -0.335 3.921 4.120 0.226 0.000 0.252 76 V C 1.817 177.710 176.094 -0.335 0.000 1.068 76 V CA 2.027 64.268 62.300 -0.098 0.000 1.061 76 V CB -0.693 31.202 31.823 0.120 0.000 0.656 76 V HN 0.756 nan 8.190 nan 0.000 0.455 77 K N -0.583 119.581 120.400 -0.393 0.000 2.001 77 K HA -0.153 4.303 4.320 0.226 0.000 0.208 77 K C 1.918 178.382 176.600 -0.226 0.000 1.048 77 K CA 1.657 57.691 56.287 -0.421 0.000 0.932 77 K CB -0.496 31.735 32.500 -0.448 0.000 0.715 77 K HN 0.497 nan 8.250 nan 0.000 0.437 78 D N 1.328 121.592 120.400 -0.227 0.000 2.157 78 D HA -0.194 4.582 4.640 0.226 0.000 0.191 78 D C 1.676 177.794 176.300 -0.303 0.000 1.004 78 D CA 1.341 55.219 54.000 -0.204 0.000 0.854 78 D CB -0.185 40.516 40.800 -0.165 0.000 0.936 78 D HN 0.213 nan 8.370 nan 0.000 0.446 79 L N -0.071 120.814 121.223 -0.563 0.000 2.611 79 L HA 0.090 4.566 4.340 0.226 0.000 0.229 79 L C -0.394 176.004 176.870 -0.787 0.000 1.137 79 L CA -0.189 54.143 54.840 -0.846 0.000 0.901 79 L CB -0.639 40.499 42.059 -1.535 0.000 1.098 79 L HN -0.076 nan 8.230 nan 0.000 0.456 80 N N -0.823 117.643 118.700 -0.389 0.000 2.727 80 N HA -0.220 4.656 4.740 0.226 0.000 0.251 80 N C -0.673 174.915 175.510 0.130 0.000 1.040 80 N CA 0.719 53.740 53.050 -0.048 0.000 0.712 80 N CB -1.581 36.895 38.487 -0.019 0.000 0.912 80 N HN 0.242 nan 8.380 nan 0.000 0.545 81 Y N 0.322 120.610 120.300 -0.021 0.000 2.593 81 Y HA 0.588 5.273 4.550 0.225 0.000 0.330 81 Y C 1.364 177.325 175.900 0.102 0.000 1.223 81 Y CA -1.264 56.809 58.100 -0.045 0.000 1.350 81 Y CB 0.666 38.995 38.460 -0.217 0.000 1.499 81 Y HN 0.091 nan 8.280 nan 0.000 0.554 82 E N -0.090 120.246 120.200 0.226 0.000 2.303 82 E HA 0.733 5.218 4.350 0.226 0.000 0.254 82 E C -1.455 175.222 176.600 0.127 0.000 0.979 82 E CA -0.826 55.669 56.400 0.158 0.000 0.843 82 E CB 1.999 31.730 29.700 0.052 0.000 1.245 82 E HN 0.302 nan 8.360 nan 0.000 0.413 83 L N 1.289 122.542 121.223 0.050 0.000 2.445 83 L HA 0.444 4.920 4.340 0.226 0.000 0.262 83 L C -1.582 175.215 176.870 -0.122 0.000 0.974 83 L CA -1.019 53.791 54.840 -0.049 0.000 0.822 83 L CB 1.889 43.880 42.059 -0.113 0.000 1.339 83 L HN 0.292 nan 8.230 nan 0.000 0.409 84 L N 4.113 125.244 121.223 -0.153 0.000 2.401 84 L HA 0.528 5.004 4.340 0.226 0.000 0.263 84 L C -0.565 176.199 176.870 -0.177 0.000 1.004 84 L CA -0.164 54.593 54.840 -0.137 0.000 0.881 84 L CB 1.341 43.346 42.059 -0.090 0.000 1.219 84 L HN 0.302 nan 8.230 nan 0.000 0.441 85 I N 4.302 124.758 120.570 -0.189 0.000 2.352 85 I HA 0.500 4.805 4.170 0.226 0.000 0.290 85 I C 0.279 176.457 176.117 0.101 0.000 1.036 85 I CA -0.633 60.593 61.300 -0.123 0.000 1.336 85 I CB 0.693 38.556 38.000 -0.228 0.000 1.407 85 I HN 0.399 nan 8.210 nan 0.000 0.497 86 V N 4.297 124.285 119.914 0.125 0.000 2.540 86 V HA 0.392 4.648 4.120 0.226 0.000 0.302 86 V C 0.371 176.498 176.094 0.055 0.000 1.035 86 V CA -0.550 61.838 62.300 0.146 0.000 0.873 86 V CB 2.237 34.180 31.823 0.200 0.000 0.992 86 V HN 0.945 nan 8.190 nan 0.000 0.428 87 S N 3.508 119.033 115.700 -0.291 0.000 2.549 87 S HA 0.397 5.003 4.470 0.226 0.000 0.283 87 S C -0.204 174.232 174.600 -0.272 0.000 1.320 87 S CA -0.119 57.745 58.200 -0.561 0.000 1.058 87 S CB 0.643 63.065 63.200 -1.296 0.000 0.882 87 S HN 0.720 nan 8.310 nan 0.000 0.498 88 Q N 1.660 121.370 119.800 -0.151 0.000 2.759 88 Q HA 0.293 4.768 4.340 0.226 0.000 0.225 88 Q C -0.339 175.658 176.000 -0.005 0.000 0.823 88 Q CA -0.376 55.371 55.803 -0.093 0.000 0.828 88 Q CB 0.146 28.830 28.738 -0.091 0.000 1.425 88 Q HN 0.666 nan 8.270 nan 0.000 0.449 89 F N 0.283 120.178 119.950 -0.093 0.000 2.743 89 F HA 0.227 4.900 4.527 0.242 0.000 0.297 89 F C 1.209 177.073 175.800 0.106 0.000 1.131 89 F CA 0.483 58.510 58.000 0.045 0.000 1.426 89 F CB 0.010 39.011 39.000 0.001 0.000 1.116 89 F HN 0.357 nan 8.300 nan 0.000 0.583 90 T N 2.543 116.598 114.554 -0.831 0.000 2.685 90 T HA -0.248 4.238 4.350 0.226 0.000 0.268 90 T C 2.048 176.667 174.700 -0.136 0.000 1.034 90 T CA 2.145 63.907 62.100 -0.562 0.000 1.149 90 T CB -0.636 67.960 68.868 -0.453 0.000 0.860 90 T HN 0.381 nan 8.240 nan 0.000 0.449 91 L N -0.383 120.754 121.223 -0.144 0.000 2.010 91 L HA -0.187 4.289 4.340 0.226 0.000 0.219 91 L C 2.254 179.004 176.870 -0.200 0.000 1.077 91 L CA 1.729 56.465 54.840 -0.175 0.000 0.773 91 L CB -0.680 41.230 42.059 -0.249 0.000 0.892 91 L HN 0.254 nan 8.230 nan 0.000 0.436 92 F N 0.059 120.058 119.950 0.081 0.000 2.748 92 F HA 0.074 4.750 4.527 0.249 0.000 0.299 92 F C 1.852 177.682 175.800 0.051 0.000 1.154 92 F CA -0.020 58.022 58.000 0.070 0.000 1.446 92 F CB -0.822 38.212 39.000 0.057 0.000 1.112 92 F HN -0.041 nan 8.300 nan 0.000 0.584 93 G N 1.735 110.669 108.800 0.223 0.000 2.255 93 G HA2 -0.130 3.965 3.960 0.226 0.000 0.267 93 G HA3 -0.130 3.965 3.960 0.226 0.000 0.267 93 G C 0.087 174.849 174.900 -0.231 0.000 1.177 93 G CA -0.346 44.643 45.100 -0.185 0.000 1.027 93 G HN 0.150 nan 8.290 nan 0.000 0.437 94 N N 1.367 119.917 118.700 -0.250 0.000 2.520 94 N HA 0.113 4.989 4.740 0.226 0.000 0.273 94 N C 0.904 176.293 175.510 -0.202 0.000 1.155 94 N CA 0.359 53.315 53.050 -0.157 0.000 0.967 94 N CB 1.057 39.486 38.487 -0.096 0.000 1.092 94 N HN 0.410 nan 8.380 nan 0.000 0.457 95 T N -0.150 114.324 114.554 -0.133 0.000 3.288 95 T HA 0.280 4.765 4.350 0.226 0.000 0.293 95 T C 0.884 175.535 174.700 -0.081 0.000 1.008 95 T CA -0.401 61.626 62.100 -0.121 0.000 0.929 95 T CB 0.022 68.825 68.868 -0.109 0.000 1.152 95 T HN 0.464 nan 8.240 nan 0.000 0.517 96 K N 1.430 121.790 120.400 -0.067 0.000 2.305 96 K HA 0.167 4.623 4.320 0.226 0.000 0.199 96 K C 1.078 177.655 176.600 -0.038 0.000 1.047 96 K CA 0.571 56.832 56.287 -0.043 0.000 0.976 96 K CB 0.177 32.661 32.500 -0.026 0.000 0.765 96 K HN 0.250 nan 8.250 nan 0.000 0.474 97 K N 0.857 121.229 120.400 -0.047 0.000 2.981 97 K HA 0.200 4.656 4.320 0.226 0.000 0.213 97 K C -0.490 176.085 176.600 -0.041 0.000 1.154 97 K CA -0.333 55.932 56.287 -0.036 0.000 1.111 97 K CB 1.298 33.782 32.500 -0.027 0.000 0.975 97 K HN 0.234 nan 8.250 nan 0.000 0.462 98 G N 0.807 109.581 108.800 -0.044 0.000 2.459 98 G HA2 -0.181 3.915 3.960 0.226 0.000 0.685 98 G HA3 -0.181 3.915 3.960 0.226 0.000 0.685 98 G C -0.461 174.408 174.900 -0.052 0.000 1.303 98 G CA -1.035 44.041 45.100 -0.041 0.000 0.907 98 G HN 0.228 nan 8.290 nan 0.000 0.632 99 N N 0.070 118.745 118.700 -0.041 0.000 2.567 99 N HA -0.026 4.850 4.740 0.226 0.000 0.195 99 N C 0.448 175.931 175.510 -0.045 0.000 1.242 99 N CA 0.902 53.927 53.050 -0.042 0.000 0.884 99 N CB 0.242 38.712 38.487 -0.028 0.000 1.007 99 N HN 0.546 nan 8.380 nan 0.000 0.450 100 K N 1.693 122.057 120.400 -0.059 0.000 2.507 100 K HA 0.318 4.773 4.320 0.226 0.000 0.253 100 K C -2.671 173.843 176.600 -0.143 0.000 0.969 100 K CA -1.673 54.577 56.287 -0.061 0.000 0.908 100 K CB 1.413 33.894 32.500 -0.031 0.000 1.127 100 K HN -0.206 nan 8.250 nan 0.000 0.437 101 P HA -0.094 nan 4.420 nan 0.000 0.268 101 P C -1.072 175.777 177.300 -0.751 0.000 1.189 101 P CA 0.341 63.142 63.100 -0.499 0.000 0.771 101 P CB 0.407 31.784 31.700 -0.538 0.000 0.822 102 D N 0.940 120.829 120.400 -0.850 0.000 2.400 102 D HA 0.242 5.018 4.640 0.226 0.000 0.272 102 D C -0.317 175.602 176.300 -0.636 0.000 1.220 102 D CA -0.316 53.253 54.000 -0.719 0.000 0.897 102 D CB -0.389 40.171 40.800 -0.400 0.000 1.134 102 D HN 0.109 nan 8.370 nan 0.000 0.507 103 F N 0.700 120.593 119.950 -0.094 0.000 2.772 103 F HA 0.065 4.722 4.527 0.217 0.000 0.302 103 F C 1.857 177.718 175.800 0.101 0.000 1.225 103 F CA -0.018 58.033 58.000 0.086 0.000 1.429 103 F CB -0.299 38.871 39.000 0.283 0.000 1.104 103 F HN 0.427 nan 8.300 nan 0.000 0.550 104 H N 0.037 119.196 119.070 0.148 0.000 2.539 104 H HA -0.108 4.585 4.556 0.228 0.000 0.292 104 H C 2.175 177.525 175.328 0.036 0.000 1.069 104 H CA 0.918 57.019 56.048 0.090 0.000 1.244 104 H CB -0.238 29.553 29.762 0.048 0.000 1.365 104 H HN 0.411 nan 8.280 nan 0.000 0.575 105 L N -0.140 121.156 121.223 0.121 0.000 2.068 105 L HA 0.081 4.557 4.340 0.226 0.000 0.204 105 L C 1.524 178.221 176.870 -0.288 0.000 1.076 105 L CA 0.389 55.165 54.840 -0.106 0.000 0.753 105 L CB -0.342 41.662 42.059 -0.092 0.000 0.910 105 L HN 0.160 nan 8.230 nan 0.000 0.439 106 A N 0.692 123.475 122.820 -0.061 0.000 2.645 106 A HA -0.154 4.302 4.320 0.226 0.000 0.233 106 A C 0.392 177.938 177.584 -0.063 0.000 1.100 106 A CA 0.427 52.444 52.037 -0.033 0.000 0.793 106 A CB -0.101 19.070 19.000 0.284 0.000 1.028 106 A HN 0.255 nan 8.150 nan 0.000 0.516 107 K N 0.487 120.884 120.400 -0.005 0.000 2.183 107 K HA 0.342 4.798 4.320 0.226 0.000 0.274 107 K C 0.191 176.827 176.600 0.060 0.000 1.009 107 K CA -0.224 56.084 56.287 0.034 0.000 0.888 107 K CB 0.642 33.193 32.500 0.084 0.000 1.078 107 K HN 0.778 nan 8.250 nan 0.000 0.459 108 E N 5.404 125.624 120.200 0.034 0.000 2.442 108 E HA -0.006 4.480 4.350 0.226 0.000 0.262 108 E C -2.076 174.539 176.600 0.025 0.000 1.004 108 E CA -0.866 55.542 56.400 0.014 0.000 0.928 108 E CB 0.483 30.185 29.700 0.003 0.000 0.937 108 E HN 0.385 nan 8.360 nan 0.000 0.446 109 P HA -0.358 nan 4.420 nan 0.000 0.223 109 P C 0.512 177.740 177.300 -0.119 0.000 0.816 109 P CA 2.048 65.108 63.100 -0.067 0.000 1.074 109 P CB -0.110 31.523 31.700 -0.112 0.000 0.700 110 N N -0.177 118.452 118.700 -0.118 0.000 2.122 110 N HA -0.252 4.624 4.740 0.226 0.000 0.199 110 N C 1.574 177.059 175.510 -0.041 0.000 1.007 110 N CA 1.957 54.947 53.050 -0.099 0.000 0.892 110 N CB -1.031 37.420 38.487 -0.060 0.000 1.050 110 N HN 0.502 nan 8.380 nan 0.000 0.468 111 E N 0.587 120.787 120.200 -0.000 0.000 2.150 111 E HA -0.016 4.469 4.350 0.226 0.000 0.193 111 E C 2.021 178.697 176.600 0.126 0.000 0.985 111 E CA 1.073 57.499 56.400 0.043 0.000 0.814 111 E CB -0.070 29.645 29.700 0.024 0.000 0.752 111 E HN 0.466 nan 8.360 nan 0.000 0.466 112 A N 1.195 124.118 122.820 0.172 0.000 1.903 112 A HA -0.060 4.396 4.320 0.226 0.000 0.213 112 A C 2.134 180.006 177.584 0.480 0.000 1.185 112 A CA 0.473 52.744 52.037 0.391 0.000 0.628 112 A CB -0.435 18.853 19.000 0.480 0.000 0.830 112 A HN 0.227 nan 8.150 nan 0.000 0.446 113 L N 0.193 121.437 121.223 0.036 0.000 2.051 113 L HA -0.185 4.291 4.340 0.226 0.000 0.214 113 L C 2.355 179.344 176.870 0.198 0.000 1.076 113 L CA 2.278 56.984 54.840 -0.224 0.000 0.758 113 L CB -0.745 41.003 42.059 -0.519 0.000 0.890 113 L HN 0.284 nan 8.230 nan 0.000 0.433 114 I N -1.475 119.207 120.570 0.187 0.000 2.233 114 I HA -0.215 4.091 4.170 0.226 0.000 0.243 114 I C 2.383 178.724 176.117 0.373 0.000 1.093 114 I CA 1.324 62.758 61.300 0.223 0.000 1.380 114 I CB -0.902 37.191 38.000 0.155 0.000 1.067 114 I HN 0.530 nan 8.210 nan 0.000 0.413 115 F N 0.755 120.857 119.950 0.254 0.000 2.065 115 F HA -0.237 4.425 4.527 0.226 0.000 0.298 115 F C 2.312 178.334 175.800 0.370 0.000 1.112 115 F CA 2.249 60.435 58.000 0.311 0.000 1.212 115 F CB -1.504 37.677 39.000 0.302 0.000 0.975 115 F HN 0.361 nan 8.300 nan 0.000 0.476 116 Y N 1.719 122.217 120.300 0.330 0.000 1.993 116 Y HA -0.366 4.318 4.550 0.223 0.000 0.267 116 Y C 2.563 178.566 175.900 0.172 0.000 1.155 116 Y CA 2.472 60.696 58.100 0.207 0.000 1.105 116 Y CB -1.232 37.460 38.460 0.387 0.000 0.960 116 Y HN 0.105 nan 8.280 nan 0.000 0.486 117 N N 0.685 119.514 118.700 0.214 0.000 2.096 117 N HA -0.281 4.594 4.740 0.226 0.000 0.195 117 N C 1.949 177.485 175.510 0.043 0.000 1.017 117 N CA 1.981 55.066 53.050 0.059 0.000 0.870 117 N CB -0.509 38.073 38.487 0.159 0.000 1.024 117 N HN 0.482 nan 8.380 nan 0.000 0.434 118 K N 0.843 121.325 120.400 0.138 0.000 2.063 118 K HA -0.090 4.366 4.320 0.226 0.000 0.208 118 K C 2.134 178.874 176.600 0.233 0.000 1.048 118 K CA 0.999 57.410 56.287 0.206 0.000 0.928 118 K CB 0.077 32.782 32.500 0.342 0.000 0.713 118 K HN -0.011 nan 8.250 nan 0.000 0.442 119 I N 0.283 120.882 120.570 0.048 0.000 2.141 119 I HA -0.205 4.101 4.170 0.226 0.000 0.236 119 I C 2.482 178.612 176.117 0.022 0.000 1.071 119 I CA 0.907 62.162 61.300 -0.074 0.000 1.345 119 I CB -0.973 36.880 38.000 -0.246 0.000 1.066 119 I HN 0.181 nan 8.210 nan 0.000 0.406 120 I N 0.727 121.225 120.570 -0.120 0.000 2.290 120 I HA -0.335 3.971 4.170 0.226 0.000 0.253 120 I C 2.453 178.594 176.117 0.040 0.000 1.112 120 I CA 2.051 63.286 61.300 -0.109 0.000 1.377 120 I CB -1.346 36.450 38.000 -0.340 0.000 1.060 120 I HN 0.573 nan 8.210 nan 0.000 0.428 121 D N -0.263 120.166 120.400 0.049 0.000 2.091 121 D HA -0.200 4.576 4.640 0.226 0.000 0.199 121 D C 2.220 178.591 176.300 0.119 0.000 0.980 121 D CA 1.527 55.575 54.000 0.081 0.000 0.831 121 D CB -0.084 40.766 40.800 0.082 0.000 0.987 121 D HN 0.512 nan 8.370 nan 0.000 0.460 122 E N -0.251 120.037 120.200 0.148 0.000 2.204 122 E HA -0.150 4.336 4.350 0.226 0.000 0.195 122 E C 1.531 178.175 176.600 0.073 0.000 0.990 122 E CA 0.500 56.978 56.400 0.129 0.000 0.821 122 E CB -0.653 29.154 29.700 0.179 0.000 0.750 122 E HN 0.172 nan 8.360 nan 0.000 0.477 123 F N 0.562 120.513 119.950 0.001 0.000 2.788 123 F HA 0.033 4.694 4.527 0.225 0.000 0.300 123 F C 1.368 177.191 175.800 0.039 0.000 1.229 123 F CA 0.849 58.848 58.000 -0.001 0.000 1.446 123 F CB 0.139 39.116 39.000 -0.038 0.000 1.118 123 F HN 0.037 nan 8.300 nan 0.000 0.579 124 K N -0.853 119.675 120.400 0.215 0.000 2.410 124 K HA 0.028 4.484 4.320 0.226 0.000 0.204 124 K C 1.929 178.597 176.600 0.113 0.000 1.268 124 K CA -0.151 56.222 56.287 0.142 0.000 0.896 124 K CB -0.077 32.470 32.500 0.079 0.000 1.401 124 K HN -0.091 nan 8.250 nan 0.000 0.479 125 K N 1.940 122.396 120.400 0.093 0.000 2.293 125 K HA -0.214 4.242 4.320 0.226 0.000 0.204 125 K C 1.165 177.813 176.600 0.079 0.000 1.045 125 K CA 1.592 57.924 56.287 0.074 0.000 0.933 125 K CB 0.117 32.662 32.500 0.074 0.000 0.736 125 K HN 0.234 nan 8.250 nan 0.000 0.463 126 Q N -1.601 118.259 119.800 0.100 0.000 2.247 126 Q HA 0.017 4.492 4.340 0.226 0.000 0.211 126 Q C 0.108 176.230 176.000 0.203 0.000 0.861 126 Q CA -0.047 55.816 55.803 0.100 0.000 0.949 126 Q CB 0.539 29.291 28.738 0.024 0.000 1.115 126 Q HN 0.300 nan 8.270 nan 0.000 0.507 127 Y N -0.372 119.958 120.300 0.050 0.000 2.438 127 Y HA 0.322 5.008 4.550 0.225 0.000 0.090 127 Y C -1.249 174.671 175.900 0.033 0.000 0.963 127 Y CA -0.447 57.681 58.100 0.046 0.000 1.803 127 Y CB 0.503 39.010 38.460 0.078 0.000 1.117 127 Y HN -0.144 nan 8.280 nan 0.000 0.195 128 N N 1.553 120.018 118.700 -0.391 0.000 2.371 128 N HA 0.139 5.015 4.740 0.226 0.000 0.291 128 N C -0.565 174.803 175.510 -0.236 0.000 1.053 128 N CA -0.037 52.759 53.050 -0.423 0.000 0.870 128 N CB 1.826 39.857 38.487 -0.761 0.000 1.503 128 N HN 0.516 nan 8.380 nan 0.000 0.485 129 D N 1.338 121.665 120.400 -0.122 0.000 2.357 129 D HA -0.147 4.629 4.640 0.226 0.000 0.216 129 D C 0.192 176.444 176.300 -0.080 0.000 0.973 129 D CA 1.290 55.250 54.000 -0.067 0.000 0.912 129 D CB 0.355 41.130 40.800 -0.042 0.000 0.900 129 D HN 0.501 nan 8.370 nan 0.000 0.501 130 D N -1.195 119.127 120.400 -0.129 0.000 2.513 130 D HA 0.051 4.827 4.640 0.226 0.000 0.222 130 D C 0.716 176.937 176.300 -0.131 0.000 1.210 130 D CA -0.065 53.870 54.000 -0.107 0.000 0.825 130 D CB 0.377 41.124 40.800 -0.089 0.000 1.037 130 D HN -0.014 nan 8.370 nan 0.000 0.506 131 K N 0.013 120.293 120.400 -0.200 0.000 2.373 131 K HA 0.209 4.665 4.320 0.226 0.000 0.202 131 K C 0.374 176.947 176.600 -0.045 0.000 1.025 131 K CA -0.074 56.118 56.287 -0.159 0.000 1.115 131 K CB 1.314 33.578 32.500 -0.393 0.000 0.858 131 K HN 0.051 nan 8.250 nan 0.000 0.525 132 I N 0.539 121.075 120.570 -0.057 0.000 2.603 132 I HA 0.457 4.763 4.170 0.226 0.000 0.300 132 I C -0.053 176.028 176.117 -0.059 0.000 1.017 132 I CA -1.164 60.097 61.300 -0.065 0.000 1.098 132 I CB 1.755 39.715 38.000 -0.066 0.000 1.279 132 I HN -0.108 nan 8.210 nan 0.000 0.437 133 K N 1.987 122.345 120.400 -0.070 0.000 2.466 133 K HA 0.901 5.357 4.320 0.226 0.000 0.260 133 K C -0.776 175.808 176.600 -0.027 0.000 1.011 133 K CA -0.447 55.819 56.287 -0.035 0.000 0.871 133 K CB 2.377 34.863 32.500 -0.024 0.000 1.404 133 K HN 0.817 nan 8.250 nan 0.000 0.450 134 I N -2.794 117.791 120.570 0.024 0.000 3.195 134 I HA 0.908 5.214 4.170 0.226 0.000 0.313 134 I C 0.171 176.358 176.117 0.116 0.000 1.237 134 I CA -0.524 60.830 61.300 0.091 0.000 0.963 134 I CB 1.054 39.132 38.000 0.129 0.000 1.278 134 I HN 0.676 nan 8.210 nan 0.000 0.460 135 G N -0.031 108.870 108.800 0.169 0.000 2.975 135 G HA2 0.597 4.692 3.960 0.226 0.000 0.159 135 G HA3 0.597 4.692 3.960 0.226 0.000 0.159 135 G C -0.328 174.655 174.900 0.137 0.000 1.525 135 G CA -0.428 44.740 45.100 0.113 0.000 1.075 135 G HN 0.944 nan 8.290 nan 0.000 0.574 136 K N 0.065 120.532 120.400 0.112 0.000 2.865 136 K HA 0.204 4.660 4.320 0.226 0.000 0.215 136 K C -0.967 175.732 176.600 0.166 0.000 1.120 136 K CA -0.508 55.865 56.287 0.144 0.000 1.037 136 K CB 1.017 33.583 32.500 0.110 0.000 1.233 136 K HN 0.388 nan 8.250 nan 0.000 0.577 137 F N 1.903 121.839 119.950 -0.024 0.000 2.537 137 F HA -0.139 4.532 4.527 0.240 0.000 0.402 137 F C 1.327 177.100 175.800 -0.044 0.000 1.005 137 F CA 1.550 59.488 58.000 -0.103 0.000 1.203 137 F CB 0.430 39.361 39.000 -0.116 0.000 0.955 137 F HN 0.869 nan 8.300 nan 0.000 0.547 138 G N 4.039 113.176 108.800 0.561 0.000 2.326 138 G HA2 -0.278 3.818 3.960 0.226 0.000 0.286 138 G HA3 -0.278 3.818 3.960 0.226 0.000 0.286 138 G C -0.938 174.049 174.900 0.145 0.000 1.096 138 G CA -0.095 45.174 45.100 0.282 0.000 1.003 138 G HN 0.803 nan 8.290 nan 0.000 0.503 139 N N -1.448 117.325 118.700 0.122 0.000 2.636 139 N HA 0.277 5.152 4.740 0.226 0.000 0.261 139 N C -0.799 174.768 175.510 0.095 0.000 1.195 139 N CA -0.673 52.443 53.050 0.110 0.000 0.902 139 N CB 1.392 39.943 38.487 0.107 0.000 1.627 139 N HN 0.233 nan 8.380 nan 0.000 0.491 140 Y N 1.919 122.241 120.300 0.036 0.000 2.511 140 Y HA 0.292 4.984 4.550 0.237 0.000 0.332 140 Y C -0.189 175.726 175.900 0.024 0.000 1.177 140 Y CA 0.544 58.659 58.100 0.025 0.000 1.422 140 Y CB 0.483 38.954 38.460 0.018 0.000 1.271 140 Y HN 0.391 nan 8.280 nan 0.000 0.550 141 M N 5.055 124.266 119.600 -0.648 0.000 2.501 141 M HA 0.251 4.867 4.480 0.226 0.000 0.293 141 M C -1.502 174.544 176.300 -0.423 0.000 1.192 141 M CA -0.861 54.259 55.300 -0.300 0.000 0.886 141 M CB 2.407 34.908 32.600 -0.164 0.000 1.710 141 M HN 0.666 nan 8.290 nan 0.000 0.457 142 N N 0.867 119.540 118.700 -0.044 0.000 2.321 142 N HA 0.763 5.639 4.740 0.226 0.000 0.299 142 N C -1.888 173.632 175.510 0.017 0.000 1.048 142 N CA -0.385 52.686 53.050 0.035 0.000 0.836 142 N CB 1.597 40.193 38.487 0.181 0.000 1.269 142 N HN 0.424 nan 8.380 nan 0.000 0.486 143 I N 1.501 122.079 120.570 0.013 0.000 2.497 143 I HA 0.323 4.629 4.170 0.226 0.000 0.284 143 I C -0.966 175.177 176.117 0.043 0.000 1.060 143 I CA -1.107 60.214 61.300 0.036 0.000 1.071 143 I CB 1.225 39.262 38.000 0.061 0.000 1.216 143 I HN 0.555 nan 8.210 nan 0.000 0.442 144 D N 3.960 124.383 120.400 0.039 0.000 2.280 144 D HA 0.509 5.285 4.640 0.226 0.000 0.243 144 D C -0.397 175.922 176.300 0.032 0.000 1.129 144 D CA 0.106 54.126 54.000 0.034 0.000 0.848 144 D CB 2.441 43.257 40.800 0.027 0.000 1.107 144 D HN 0.323 nan 8.370 nan 0.000 0.471 145 V N 2.179 122.115 119.914 0.037 0.000 2.628 145 V HA 0.317 4.573 4.120 0.226 0.000 0.306 145 V C 0.412 176.518 176.094 0.020 0.000 1.045 145 V CA -0.637 61.682 62.300 0.032 0.000 0.905 145 V CB 2.255 34.113 31.823 0.057 0.000 0.997 145 V HN 0.451 nan 8.190 nan 0.000 0.436 146 T N 3.778 118.338 114.554 0.010 0.000 3.029 146 T HA 0.262 4.748 4.350 0.226 0.000 0.346 146 T C 0.126 174.828 174.700 0.004 0.000 1.211 146 T CA -0.363 61.739 62.100 0.005 0.000 1.009 146 T CB -0.489 68.377 68.868 -0.003 0.000 1.084 146 T HN 0.536 nan 8.240 nan 0.000 0.536 147 N N 3.455 122.160 118.700 0.007 0.000 2.431 147 N HA 0.038 4.913 4.740 0.226 0.000 0.265 147 N C -0.457 175.049 175.510 -0.006 0.000 1.184 147 N CA 0.085 53.136 53.050 0.002 0.000 0.943 147 N CB 0.925 39.418 38.487 0.009 0.000 1.080 147 N HN 0.575 nan 8.380 nan 0.000 0.477 148 D N 1.370 121.762 120.400 -0.013 0.000 2.280 148 D HA 0.476 5.252 4.640 0.226 0.000 0.243 148 D C 1.027 177.298 176.300 -0.049 0.000 1.129 148 D CA 0.303 54.292 54.000 -0.018 0.000 0.848 148 D CB 0.657 41.462 40.800 0.009 0.000 1.107 148 D HN 0.676 nan 8.370 nan 0.000 0.471 149 G N 4.083 112.857 108.800 -0.043 0.000 3.141 149 G HA2 -0.161 3.934 3.960 0.226 0.000 0.205 149 G HA3 -0.161 3.934 3.960 0.226 0.000 0.205 149 G C -1.760 173.124 174.900 -0.027 0.000 1.924 149 G CA -0.173 44.894 45.100 -0.055 0.000 1.573 149 G HN 0.700 nan 8.290 nan 0.000 0.591 150 P HA 0.721 nan 4.420 nan 0.000 0.276 150 P C -1.130 176.158 177.300 -0.021 0.000 1.252 150 P CA -0.293 62.796 63.100 -0.019 0.000 0.802 150 P CB 2.019 33.717 31.700 -0.003 0.000 1.035 151 V N 0.443 120.336 119.914 -0.035 0.000 2.569 151 V HA 0.400 4.655 4.120 0.226 0.000 0.301 151 V C -0.185 175.902 176.094 -0.012 0.000 1.044 151 V CA -0.271 62.016 62.300 -0.021 0.000 0.874 151 V CB 1.936 33.710 31.823 -0.082 0.000 1.002 151 V HN 0.745 nan 8.190 nan 0.000 0.424 152 T N 4.164 118.732 114.554 0.023 0.000 2.900 152 T HA 0.777 5.263 4.350 0.226 0.000 0.295 152 T C -0.848 173.881 174.700 0.048 0.000 1.044 152 T CA -0.389 61.732 62.100 0.035 0.000 0.995 152 T CB 1.895 70.795 68.868 0.053 0.000 1.072 152 T HN 0.375 nan 8.240 nan 0.000 0.473 153 I N 2.494 123.097 120.570 0.056 0.000 2.607 153 I HA 0.504 4.809 4.170 0.226 0.000 0.290 153 I C -1.206 174.982 176.117 0.117 0.000 1.129 153 I CA -1.287 60.053 61.300 0.068 0.000 1.042 153 I CB 1.415 39.431 38.000 0.028 0.000 1.242 153 I HN 0.863 nan 8.210 nan 0.000 0.421 154 Y N 4.846 125.150 120.300 0.006 0.000 2.457 154 Y HA 0.862 5.520 4.550 0.180 0.000 0.333 154 Y C -0.428 175.486 175.900 0.024 0.000 1.119 154 Y CA -0.715 57.391 58.100 0.011 0.000 1.143 154 Y CB 1.733 40.192 38.460 -0.002 0.000 1.230 154 Y HN 0.513 nan 8.280 nan 0.000 0.469 155 I N 4.217 124.361 120.570 -0.710 0.000 2.651 155 I HA 0.188 4.494 4.170 0.226 0.000 0.287 155 I C -1.501 174.281 176.117 -0.558 0.000 1.244 155 I CA -1.101 59.961 61.300 -0.397 0.000 1.061 155 I CB 1.493 39.435 38.000 -0.096 0.000 1.286 155 I HN 0.693 nan 8.210 nan 0.000 0.434 156 D N 3.164 123.388 120.400 -0.293 0.000 2.303 156 D HA 0.319 5.095 4.640 0.226 0.000 0.236 156 D C 1.052 177.337 176.300 -0.024 0.000 1.068 156 D CA -0.121 53.796 54.000 -0.137 0.000 0.830 156 D CB 2.203 43.051 40.800 0.079 0.000 1.109 156 D HN 0.761 nan 8.370 nan 0.000 0.496 157 T N 1.009 115.564 114.554 0.001 0.000 3.434 157 T HA 0.056 4.542 4.350 0.226 0.000 0.249 157 T C 0.568 175.397 174.700 0.215 0.000 1.050 157 T CA 0.314 62.412 62.100 -0.003 0.000 0.952 157 T CB -0.219 68.673 68.868 0.039 0.000 1.046 157 T HN 0.310 nan 8.240 nan 0.000 0.590 158 H N -0.544 118.513 119.070 -0.021 0.000 3.255 158 H HA 0.313 5.008 4.556 0.232 0.000 0.256 158 H C 1.146 176.467 175.328 -0.011 0.000 1.049 158 H CA -0.453 55.593 56.048 -0.003 0.000 1.202 158 H CB 0.360 30.168 29.762 0.075 0.000 1.497 158 H HN 0.339 nan 8.280 nan 0.000 0.503 159 D N 0.561 121.024 120.400 0.106 0.000 2.077 159 D HA -0.099 4.677 4.640 0.226 0.000 0.193 159 D C 1.303 177.598 176.300 -0.008 0.000 0.989 159 D CA 1.850 55.883 54.000 0.054 0.000 0.831 159 D CB 0.100 40.934 40.800 0.056 0.000 0.979 159 D HN 0.237 nan 8.370 nan 0.000 0.449 160 I N 0.000 120.529 120.570 -0.068 0.000 2.984 160 I HA 0.000 4.306 4.170 0.226 0.000 0.288 160 I CA 0.000 61.238 61.300 -0.103 0.000 1.566 160 I CB 0.000 37.911 38.000 -0.148 0.000 1.214 160 I HN 0.000 nan 8.210 nan 0.000 0.494