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_C 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 VTIYIDTHD 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 0.000 176.402 176.300 0.170 0.000 1.140 1 M CA 0.000 55.417 55.300 0.195 0.000 0.988 1 M CB 0.000 32.752 32.600 0.253 0.000 1.302 2 R N 1.035 121.684 120.500 0.248 0.000 2.668 2 R HA 0.974 5.314 4.340 -0.000 0.000 0.279 2 R C -1.069 175.206 176.300 -0.043 0.000 0.976 2 R CA -0.994 55.114 56.100 0.014 0.000 0.978 2 R CB 2.447 32.791 30.300 0.073 0.000 1.133 2 R HN 1.323 nan 8.270 nan 0.000 0.484 3 V N 2.560 122.381 119.914 -0.156 0.000 2.817 3 V HA 0.300 4.420 4.120 -0.000 0.000 0.303 3 V C -1.411 174.671 176.094 -0.019 0.000 1.151 3 V CA -0.668 61.611 62.300 -0.034 0.000 0.929 3 V CB 2.305 34.140 31.823 0.019 0.000 1.030 3 V HN 0.463 nan 8.190 nan 0.000 0.427 4 V N 7.393 127.380 119.914 0.121 0.000 2.364 4 V HA 0.497 4.617 4.120 -0.000 0.000 0.272 4 V C 0.131 176.341 176.094 0.193 0.000 1.036 4 V CA -0.287 62.134 62.300 0.202 0.000 0.880 4 V CB 1.450 33.440 31.823 0.279 0.000 0.991 4 V HN 0.700 nan 8.190 nan 0.000 0.460 5 I N 4.777 125.420 120.570 0.120 0.000 2.354 5 I HA 0.477 4.647 4.170 -0.000 0.000 0.292 5 I C 0.006 176.161 176.117 0.064 0.000 0.989 5 I CA -0.751 60.585 61.300 0.061 0.000 1.188 5 I CB 1.187 39.202 38.000 0.025 0.000 1.342 5 I HN 0.791 nan 8.210 nan 0.000 0.457 6 Q N 3.710 123.530 119.800 0.034 0.000 2.321 6 Q HA 0.504 4.844 4.340 -0.000 0.000 0.270 6 Q C -0.441 175.521 176.000 -0.064 0.000 1.032 6 Q CA -0.781 55.038 55.803 0.026 0.000 0.784 6 Q CB 2.886 31.699 28.738 0.126 0.000 1.264 6 Q HN 0.595 nan 8.270 nan 0.000 0.448 7 R N 1.881 122.300 120.500 -0.136 0.000 2.340 7 R HA 0.455 4.795 4.340 -0.000 0.000 0.300 7 R C -0.482 175.734 176.300 -0.140 0.000 1.069 7 R CA -0.135 55.809 56.100 -0.261 0.000 0.984 7 R CB 0.685 30.690 30.300 -0.491 0.000 1.003 7 R HN 0.534 nan 8.270 nan 0.000 0.459 8 V N 0.564 120.435 119.914 -0.071 0.000 3.159 8 V HA 0.425 4.545 4.120 -0.000 0.000 0.308 8 V C -0.180 175.907 176.094 -0.011 0.000 1.190 8 V CA -0.911 61.371 62.300 -0.030 0.000 1.037 8 V CB 2.388 34.202 31.823 -0.015 0.000 1.060 8 V HN 0.773 nan 8.190 nan 0.000 0.437 9 K N 0.964 121.351 120.400 -0.022 0.000 2.358 9 K HA 0.609 4.929 4.320 -0.000 0.000 0.197 9 K C 0.455 177.038 176.600 -0.029 0.000 1.025 9 K CA 0.684 56.950 56.287 -0.035 0.000 1.104 9 K CB 0.822 33.309 32.500 -0.022 0.000 0.855 9 K HN 1.187 nan 8.250 nan 0.000 0.531 10 G N -0.121 108.668 108.800 -0.019 0.000 2.368 10 G HA2 0.567 4.527 3.960 -0.000 0.000 0.293 10 G HA3 0.567 4.527 3.960 -0.000 0.000 0.293 10 G C -1.895 173.000 174.900 -0.010 0.000 1.467 10 G CA -0.379 44.713 45.100 -0.012 0.000 0.804 10 G HN 0.004 nan 8.290 nan 0.000 0.535 11 A N -0.339 122.475 122.820 -0.010 0.000 2.483 11 A HA 0.570 4.890 4.320 -0.000 0.000 0.298 11 A C -0.869 176.708 177.584 -0.012 0.000 1.052 11 A CA -0.299 51.731 52.037 -0.012 0.000 0.978 11 A CB 0.343 19.325 19.000 -0.030 0.000 1.506 11 A HN 1.717 nan 8.150 nan 0.000 0.388 12 I N 2.784 123.350 120.570 -0.007 0.000 2.353 12 I HA 0.684 4.854 4.170 -0.000 0.000 0.293 12 I C 0.153 176.262 176.117 -0.013 0.000 0.992 12 I CA -0.607 60.689 61.300 -0.007 0.000 1.268 12 I CB 1.139 39.137 38.000 -0.002 0.000 1.387 12 I HN 0.783 nan 8.210 nan 0.000 0.478 13 L N 5.914 127.126 121.223 -0.018 0.000 2.386 13 L HA 0.870 5.210 4.340 -0.000 0.000 0.271 13 L C -0.108 176.744 176.870 -0.030 0.000 0.993 13 L CA 0.079 54.901 54.840 -0.031 0.000 0.819 13 L CB 2.109 44.147 42.059 -0.034 0.000 1.294 13 L HN 0.883 nan 8.230 nan 0.000 0.414 14 S N 2.857 118.529 115.700 -0.047 0.000 2.607 14 S HA 0.844 5.314 4.470 -0.000 0.000 0.273 14 S C -1.097 173.470 174.600 -0.055 0.000 1.148 14 S CA -0.756 57.424 58.200 -0.032 0.000 0.833 14 S CB 1.866 65.059 63.200 -0.011 0.000 1.130 14 S HN 0.441 nan 8.310 nan 0.000 0.470 15 V N 0.536 120.439 119.914 -0.017 0.000 3.103 15 V HA 0.586 4.706 4.120 -0.000 0.000 0.318 15 V C 0.099 176.227 176.094 0.056 0.000 1.114 15 V CA -1.325 60.976 62.300 0.002 0.000 1.020 15 V CB 1.659 33.491 31.823 0.014 0.000 1.085 15 V HN 0.914 nan 8.190 nan 0.000 0.446 16 R N 1.166 121.731 120.500 0.109 0.000 2.442 16 R HA 0.334 4.674 4.340 -0.000 0.000 0.291 16 R C 1.479 177.818 176.300 0.065 0.000 1.069 16 R CA 0.459 56.625 56.100 0.110 0.000 1.022 16 R CB 0.457 30.838 30.300 0.136 0.000 0.976 16 R HN 0.870 nan 8.270 nan 0.000 0.443 17 K N 2.798 123.228 120.400 0.050 0.000 2.030 17 K HA -0.284 4.035 4.320 -0.000 0.000 0.222 17 K C 1.157 177.777 176.600 0.034 0.000 1.056 17 K CA 2.621 58.930 56.287 0.036 0.000 0.957 17 K CB -1.669 nan 32.500 nan 0.000 0.727 17 K HN 0.940 nan 8.250 nan 0.000 0.452 18 E N -1.952 118.267 120.200 0.032 0.000 2.287 18 E HA -0.050 4.300 4.350 -0.000 0.000 0.229 18 E C 0.603 177.217 176.600 0.022 0.000 1.194 18 E CA 2.187 58.604 56.400 0.028 0.000 0.704 18 E CB -2.952 nan 29.700 nan 0.000 1.216 18 E HN 1.823 nan 8.360 nan 0.000 0.381 19 N N -1.729 116.983 118.700 0.019 0.000 3.481 19 N HA 0.889 5.629 4.740 -0.000 0.000 0.239 19 N C 1.639 177.157 175.510 0.013 0.000 1.127 19 N CA 1.901 54.961 53.050 0.016 0.000 1.180 19 N CB 0.218 nan 38.487 nan 0.000 1.225 19 N HN 1.996 nan 8.380 nan 0.000 0.857 20 I N -2.399 118.178 120.570 0.012 0.000 4.222 20 I HA 0.903 5.073 4.170 -0.000 0.000 0.237 20 I C 0.757 176.880 176.117 0.009 0.000 0.983 20 I CA -0.461 60.844 61.300 0.009 0.000 1.516 20 I CB 1.030 nan 38.000 nan 0.000 1.243 20 I HN 1.735 nan 8.210 nan 0.000 0.394 21 G N -0.633 108.172 108.800 0.008 0.000 2.315 21 G HA2 0.635 4.595 3.960 -0.000 0.000 0.197 21 G HA3 0.635 4.595 3.960 -0.000 0.000 0.197 21 G C -0.690 174.213 174.900 0.005 0.000 2.750 21 G CA 1.267 46.372 45.100 0.008 0.000 0.960 21 G HN 1.873 nan 8.290 nan 0.000 0.557 22 E N -0.145 120.059 120.200 0.005 0.000 2.343 22 E HA 0.541 4.891 4.350 -0.000 0.000 0.223 22 E C 1.888 178.491 176.600 0.004 0.000 0.977 22 E CA 1.388 57.790 56.400 0.004 0.000 1.027 22 E CB -0.451 nan 29.700 nan 0.000 1.769 22 E HN 1.430 nan 8.360 nan 0.000 0.531 23 N N -0.094 118.609 118.700 0.005 0.000 2.407 23 N HA 0.421 5.161 4.740 -0.000 0.000 0.182 23 N C 1.053 176.567 175.510 0.006 0.000 1.079 23 N CA 1.268 54.321 53.050 0.005 0.000 0.882 23 N CB 0.434 nan 38.487 nan 0.000 1.106 23 N HN 0.876 nan 8.380 nan 0.000 0.461 24 E N -1.726 118.479 120.200 0.007 0.000 2.264 24 E HA 0.820 5.170 4.350 -0.000 0.000 0.260 24 E C 0.677 177.283 176.600 0.010 0.000 0.961 24 E CA 0.468 56.873 56.400 0.008 0.000 0.834 24 E CB 0.612 nan 29.700 nan 0.000 1.230 24 E HN 1.321 nan 8.360 nan 0.000 0.412 25 K N -2.076 118.331 120.400 0.012 0.000 8.072 25 K HA 0.408 4.728 4.320 -0.000 0.000 0.188 25 K C 1.645 178.256 176.600 0.019 0.000 1.602 25 K CA 2.818 59.114 56.287 0.015 0.000 0.928 25 K CB -2.594 nan 32.500 nan 0.000 0.358 25 K HN 2.549 nan 8.250 nan 0.000 0.417 26 E N -1.020 119.192 120.200 0.021 0.000 3.401 26 E HA 0.114 4.464 4.350 -0.000 0.000 0.279 26 E C 0.768 177.391 176.600 0.038 0.000 1.224 26 E CA 2.369 58.785 56.400 0.027 0.000 1.794 26 E CB -2.337 nan 29.700 nan 0.000 1.733 26 E HN 2.538 nan 8.360 nan 0.000 0.444 27 L N -1.079 120.169 121.223 0.041 0.000 2.505 27 L HA 0.822 5.162 4.340 -0.000 0.000 0.259 27 L C -0.364 176.526 176.870 0.034 0.000 0.952 27 L CA -0.502 54.368 54.840 0.050 0.000 0.840 27 L CB 2.204 44.309 42.059 0.076 0.000 1.358 27 L HN 1.033 nan 8.230 nan 0.000 0.409 28 E N 1.650 121.868 120.200 0.030 0.000 2.214 28 E HA 0.670 5.020 4.350 -0.000 0.000 0.274 28 E C -0.844 175.765 176.600 0.015 0.000 0.977 28 E CA -0.918 55.494 56.400 0.021 0.000 0.827 28 E CB 2.245 31.957 29.700 0.020 0.000 1.130 28 E HN 0.410 nan 8.360 nan 0.000 0.394 29 I N 2.243 122.820 120.570 0.011 0.000 2.575 29 I HA 0.056 4.226 4.170 -0.000 0.000 0.285 29 I C 1.219 177.340 176.117 0.007 0.000 1.085 29 I CA -0.130 61.173 61.300 0.005 0.000 1.403 29 I CB 0.327 38.330 38.000 0.005 0.000 1.409 29 I HN 0.770 nan 8.210 nan 0.000 0.557 30 I N -0.004 120.569 120.570 0.004 0.000 4.866 30 I HA 0.459 4.629 4.170 -0.000 0.000 0.325 30 I C 0.499 176.620 176.117 0.008 0.000 1.240 30 I CA 0.395 61.700 61.300 0.009 0.000 1.355 30 I CB -0.044 37.964 38.000 0.013 0.000 1.395 30 I HN 0.721 nan 8.210 nan 0.000 0.479 31 S N 0.647 116.348 115.700 0.002 0.000 2.547 31 S HA 0.705 5.174 4.470 -0.000 0.000 0.281 31 S C -0.952 173.645 174.600 -0.005 0.000 1.118 31 S CA 0.026 58.227 58.200 0.001 0.000 0.947 31 S CB 1.745 64.947 63.200 0.003 0.000 1.053 31 S HN 0.827 nan 8.310 nan 0.000 0.482 32 E N 2.339 122.536 120.200 -0.005 0.000 2.372 32 E HA 0.659 5.009 4.350 -0.000 0.000 0.279 32 E C -1.156 175.440 176.600 -0.006 0.000 0.946 32 E CA -0.956 55.441 56.400 -0.006 0.000 0.769 32 E CB 1.926 31.625 29.700 -0.002 0.000 1.230 32 E HN 0.836 nan 8.360 nan 0.000 0.442 33 I N -0.402 120.164 120.570 -0.007 0.000 3.074 33 I HA 0.669 4.839 4.170 -0.000 0.000 0.310 33 I C -0.484 175.634 176.117 0.002 0.000 1.153 33 I CA -0.703 60.596 61.300 -0.002 0.000 0.993 33 I CB 1.428 39.424 38.000 -0.007 0.000 1.237 33 I HN 0.733 nan 8.210 nan 0.000 0.443 34 K N 0.751 121.157 120.400 0.011 0.000 3.283 34 K HA 0.392 4.712 4.320 -0.000 0.000 0.249 34 K C 0.169 176.761 176.600 -0.014 0.000 1.008 34 K CA -0.727 55.565 56.287 0.008 0.000 1.687 34 K CB -0.128 32.388 32.500 0.028 0.000 2.788 34 K HN 0.743 nan 8.250 nan 0.000 0.849 35 N N 0.721 119.400 118.700 -0.035 0.000 2.483 35 N HA 0.112 4.851 4.740 -0.000 0.000 0.264 35 N C -0.084 175.282 175.510 -0.239 0.000 1.197 35 N CA 0.918 53.861 53.050 -0.178 0.000 0.927 35 N CB 0.791 39.113 38.487 -0.274 0.000 1.065 35 N HN 0.675 nan 8.380 nan 0.000 0.461 36 G N 2.262 110.964 108.800 -0.162 0.000 2.600 36 G HA2 0.182 4.142 3.960 -0.000 0.000 0.103 36 G HA3 0.182 4.142 3.960 -0.000 0.000 0.103 36 G C -1.758 173.311 174.900 0.282 0.000 1.090 36 G CA -0.542 44.578 45.100 0.034 0.000 1.090 36 G HN 0.543 nan 8.290 nan 0.000 0.500 37 L N 0.333 121.658 121.223 0.171 0.000 2.455 37 L HA 0.776 5.115 4.340 -0.000 0.000 0.264 37 L C -1.096 175.751 176.870 -0.038 0.000 0.968 37 L CA -1.044 53.858 54.840 0.102 0.000 0.827 37 L CB 2.195 44.372 42.059 0.197 0.000 1.317 37 L HN 0.703 nan 8.230 nan 0.000 0.407 38 I N 2.737 123.238 120.570 -0.115 0.000 2.441 38 I HA 0.613 4.783 4.170 -0.000 0.000 0.295 38 I C -0.807 175.096 176.117 -0.357 0.000 0.994 38 I CA -0.506 60.627 61.300 -0.278 0.000 1.144 38 I CB 1.095 38.880 38.000 -0.358 0.000 1.314 38 I HN 0.806 nan 8.210 nan 0.000 0.445 39 C N 7.490 126.538 119.300 -0.420 0.000 2.344 39 C HA 0.564 5.024 4.460 -0.000 0.000 0.326 39 C C -0.550 174.240 174.990 -0.333 0.000 1.201 39 C CA -0.873 57.974 59.018 -0.284 0.000 1.410 39 C CB -0.456 27.224 27.740 -0.099 0.000 2.070 39 C HN 0.747 nan 8.230 nan 0.000 0.445 40 F N 3.893 123.848 119.950 0.009 0.000 2.405 40 F HA 0.475 5.002 4.527 -0.000 0.000 0.358 40 F C 0.184 175.986 175.800 0.003 0.000 1.151 40 F CA -0.427 57.567 58.000 -0.011 0.000 1.161 40 F CB 0.342 39.321 39.000 -0.036 0.000 1.245 40 F HN 0.411 nan 8.300 nan 0.000 0.545 41 L N 3.308 124.625 121.223 0.158 0.000 2.329 41 L HA 0.918 5.258 4.340 -0.000 0.000 0.279 41 L C -0.242 176.715 176.870 0.145 0.000 1.014 41 L CA -0.313 54.623 54.840 0.161 0.000 0.814 41 L CB 1.755 43.957 42.059 0.240 0.000 1.257 41 L HN 0.495 nan 8.230 nan 0.000 0.424 42 G N 4.503 113.363 108.800 0.100 0.000 2.530 42 G HA2 0.601 4.561 3.960 -0.000 0.000 0.316 42 G HA3 0.601 4.561 3.960 -0.000 0.000 0.316 42 G C -1.227 173.879 174.900 0.342 0.000 1.298 42 G CA -0.465 44.693 45.100 0.096 0.000 0.948 42 G HN 0.508 nan 8.290 nan 0.000 0.486 43 I N 2.873 123.694 120.570 0.418 0.000 2.342 43 I HA 0.283 4.453 4.170 -0.000 0.000 0.291 43 I C 0.581 176.944 176.117 0.411 0.000 1.010 43 I CA -1.369 60.142 61.300 0.351 0.000 1.308 43 I CB 0.640 38.741 38.000 0.169 0.000 1.400 43 I HN 0.697 nan 8.210 nan 0.000 0.488 44 H N 5.606 124.757 119.070 0.134 0.000 2.629 44 H HA 0.175 4.731 4.556 -0.000 0.000 0.357 44 H C 1.275 176.528 175.328 -0.126 0.000 1.121 44 H CA -0.239 55.694 56.048 -0.192 0.000 1.406 44 H CB 1.232 30.802 29.762 -0.320 0.000 1.456 44 H HN 0.763 nan 8.280 nan 0.000 0.579 45 K N 2.258 122.736 120.400 0.131 0.000 2.574 45 K HA -0.053 4.267 4.320 -0.000 0.000 0.193 45 K C 0.180 176.884 176.600 0.173 0.000 1.035 45 K CA 1.372 57.732 56.287 0.121 0.000 0.982 45 K CB 0.174 32.693 32.500 0.032 0.000 0.795 45 K HN 0.504 nan 8.250 nan 0.000 0.491 46 N N 0.447 119.311 118.700 0.272 0.000 2.143 46 N HA 0.048 4.788 4.740 -0.000 0.000 0.229 46 N C -0.939 174.558 175.510 -0.023 0.000 1.294 46 N CA -0.468 52.602 53.050 0.033 0.000 0.883 46 N CB 0.623 39.067 38.487 -0.071 0.000 1.148 46 N HN 0.099 nan 8.380 nan 0.000 0.511 47 D N 1.816 122.218 120.400 0.004 0.000 2.390 47 D HA 0.017 4.657 4.640 -0.000 0.000 0.236 47 D C 0.691 177.062 176.300 0.119 0.000 1.189 47 D CA 0.995 55.028 54.000 0.056 0.000 0.887 47 D CB 1.032 41.823 40.800 -0.016 0.000 1.198 47 D HN 0.167 nan 8.370 nan 0.000 0.444 48 T N -2.423 112.293 114.554 0.271 0.000 2.887 48 T HA 0.163 4.513 4.350 -0.000 0.000 0.292 48 T C 0.883 175.914 174.700 0.550 0.000 1.087 48 T CA -0.954 61.364 62.100 0.363 0.000 1.009 48 T CB 0.789 69.784 68.868 0.213 0.000 1.203 48 T HN 0.592 nan 8.240 nan 0.000 0.518 49 W N 0.542 121.987 121.300 0.242 0.000 2.387 49 W HA -0.112 4.548 4.660 -0.000 0.000 0.272 49 W C 1.426 178.004 176.519 0.098 0.000 1.224 49 W CA 0.956 58.375 57.345 0.123 0.000 1.210 49 W CB 0.253 29.737 29.460 0.040 0.000 1.125 49 W HN 0.768 nan 8.180 nan 0.000 0.572 50 E N 0.058 120.371 120.200 0.188 0.000 2.158 50 E HA -0.155 4.195 4.350 -0.000 0.000 0.191 50 E C 1.497 178.133 176.600 0.061 0.000 0.982 50 E CA 1.000 57.432 56.400 0.053 0.000 0.823 50 E CB -0.390 29.350 29.700 0.067 0.000 0.766 50 E HN 0.304 nan 8.360 nan 0.000 0.468 51 D N 0.425 120.912 120.400 0.145 0.000 2.183 51 D HA -0.043 4.597 4.640 -0.000 0.000 0.203 51 D C 1.736 178.142 176.300 0.177 0.000 0.969 51 D CA 0.941 55.054 54.000 0.187 0.000 0.842 51 D CB 0.131 41.081 40.800 0.250 0.000 0.957 51 D HN 0.098 nan 8.370 nan 0.000 0.484 52 A N 1.086 123.977 122.820 0.120 0.000 1.854 52 A HA -0.091 4.229 4.320 -0.000 0.000 0.214 52 A C 2.163 179.534 177.584 -0.355 0.000 1.192 52 A CA 0.556 52.539 52.037 -0.091 0.000 0.611 52 A CB -0.652 18.159 19.000 -0.315 0.000 0.832 52 A HN 0.119 nan 8.150 nan 0.000 0.442 53 L N -1.365 119.557 121.223 -0.501 0.000 1.963 53 L HA -0.253 4.087 4.340 -0.000 0.000 0.220 53 L C 2.480 179.211 176.870 -0.233 0.000 1.076 53 L CA 2.682 57.245 54.840 -0.461 0.000 0.772 53 L CB -1.657 40.191 42.059 -0.351 0.000 0.892 53 L HN 0.621 nan 8.230 nan 0.000 0.435 54 Y N 0.337 120.521 120.300 -0.193 0.000 2.062 54 Y HA -0.356 4.194 4.550 -0.000 0.000 0.276 54 Y C 2.767 178.601 175.900 -0.110 0.000 1.189 54 Y CA 2.418 60.449 58.100 -0.116 0.000 1.130 54 Y CB -0.627 37.800 38.460 -0.056 0.000 0.959 54 Y HN -0.005 nan 8.280 nan 0.000 0.499 55 I N -0.994 119.501 120.570 -0.124 0.000 2.076 55 I HA -0.360 3.810 4.170 -0.000 0.000 0.237 55 I C 2.562 178.535 176.117 -0.240 0.000 1.059 55 I CA 1.351 62.554 61.300 -0.162 0.000 1.317 55 I CB -1.622 36.381 38.000 0.004 0.000 1.037 55 I HN 0.380 nan 8.210 nan 0.000 0.398 56 I N 0.082 120.429 120.570 -0.370 0.000 2.121 56 I HA -0.368 3.801 4.170 -0.000 0.000 0.243 56 I C 2.694 178.564 176.117 -0.411 0.000 1.047 56 I CA 2.379 63.254 61.300 -0.708 0.000 1.308 56 I CB -1.669 35.737 38.000 -0.990 0.000 1.015 56 I HN 0.425 nan 8.210 nan 0.000 0.410 57 R N 0.292 120.587 120.500 -0.342 0.000 2.094 57 R HA -0.232 4.108 4.340 -0.000 0.000 0.239 57 R C 2.525 178.695 176.300 -0.217 0.000 1.137 57 R CA 1.814 57.765 56.100 -0.248 0.000 0.943 57 R CB -0.284 29.878 30.300 -0.229 0.000 0.850 57 R HN 0.390 nan 8.270 nan 0.000 0.433 58 K N 0.260 120.474 120.400 -0.309 0.000 2.026 58 K HA -0.132 4.187 4.320 -0.000 0.000 0.208 58 K C 2.122 178.664 176.600 -0.097 0.000 1.048 58 K CA 1.429 57.568 56.287 -0.246 0.000 0.929 58 K CB -0.761 31.516 32.500 -0.372 0.000 0.713 58 K HN 0.342 nan 8.250 nan 0.000 0.439 59 C N 0.687 119.958 119.300 -0.047 0.000 2.430 59 C HA -0.002 4.458 4.460 -0.000 0.000 0.288 59 C C 2.389 177.438 174.990 0.098 0.000 1.448 59 C CA 0.423 59.489 59.018 0.081 0.000 1.784 59 C CB -0.914 26.977 27.740 0.251 0.000 1.776 59 C HN 0.325 nan 8.230 nan 0.000 0.547 60 L N -0.080 121.157 121.223 0.023 0.000 2.766 60 L HA 0.198 4.538 4.340 -0.000 0.000 0.242 60 L C 1.385 178.221 176.870 -0.057 0.000 1.136 60 L CA 0.428 55.249 54.840 -0.032 0.000 0.933 60 L CB -0.083 41.951 42.059 -0.041 0.000 1.241 60 L HN 0.353 nan 8.230 nan 0.000 0.522 61 N N -0.760 117.921 118.700 -0.031 0.000 2.168 61 N HA 0.220 4.960 4.740 -0.000 0.000 0.216 61 N C 0.301 175.827 175.510 0.028 0.000 1.259 61 N CA -0.086 52.956 53.050 -0.014 0.000 0.902 61 N CB 1.137 39.601 38.487 -0.038 0.000 1.079 61 N HN 0.119 nan 8.380 nan 0.000 0.507 62 L N 2.393 123.639 121.223 0.038 0.000 2.477 62 L HA 0.116 4.456 4.340 -0.000 0.000 0.272 62 L C 0.348 177.310 176.870 0.152 0.000 1.157 62 L CA 0.033 54.916 54.840 0.072 0.000 0.889 62 L CB 0.242 42.330 42.059 0.048 0.000 1.158 62 L HN -0.242 nan 8.230 nan 0.000 0.473 63 R N 4.444 125.047 120.500 0.171 0.000 2.242 63 R HA 0.266 4.606 4.340 -0.000 0.000 0.334 63 R C 0.363 176.841 176.300 0.296 0.000 1.071 63 R CA 0.125 56.366 56.100 0.235 0.000 0.922 63 R CB 0.387 30.813 30.300 0.210 0.000 1.023 63 R HN 0.592 nan 8.270 nan 0.000 0.458 64 L N 0.500 121.858 121.223 0.225 0.000 3.076 64 L HA 0.324 4.664 4.340 -0.000 0.000 0.271 64 L C 0.041 176.706 176.870 -0.343 0.000 1.152 64 L CA -0.478 54.361 54.840 -0.001 0.000 0.996 64 L CB 0.276 42.212 42.059 -0.204 0.000 1.453 64 L HN 0.442 nan 8.230 nan 0.000 0.571 65 W N 2.978 124.210 121.300 -0.114 0.000 2.335 65 W HA 0.212 4.872 4.660 -0.000 0.000 0.306 65 W C 0.077 176.477 176.519 -0.198 0.000 1.216 65 W CA -0.539 56.720 57.345 -0.143 0.000 1.237 65 W CB 0.618 30.079 29.460 0.003 0.000 1.243 65 W HN 0.029 nan 8.180 nan 0.000 0.493 66 N N 4.335 122.968 118.700 -0.112 0.000 2.383 66 N HA -0.131 4.608 4.740 -0.000 0.000 0.295 66 N C 0.304 175.803 175.510 -0.018 0.000 1.281 66 N CA 0.650 53.605 53.050 -0.158 0.000 1.048 66 N CB -0.242 38.133 38.487 -0.187 0.000 1.455 66 N HN 0.309 nan 8.380 nan 0.000 0.488 67 N N 1.828 120.532 118.700 0.007 0.000 2.479 67 N HA -0.111 4.629 4.740 -0.000 0.000 0.257 67 N C -0.179 175.335 175.510 0.007 0.000 1.232 67 N CA -0.037 53.030 53.050 0.027 0.000 0.920 67 N CB 0.674 39.183 38.487 0.036 0.000 1.105 67 N HN 0.345 nan 8.380 nan 0.000 0.444 68 D N 2.079 122.485 120.400 0.010 0.000 2.772 68 D HA -0.204 4.436 4.640 -0.000 0.000 0.227 68 D C 1.156 177.461 176.300 0.008 0.000 1.114 68 D CA 1.010 55.014 54.000 0.006 0.000 0.832 68 D CB 0.005 40.808 40.800 0.006 0.000 1.154 68 D HN 0.839 nan 8.370 nan 0.000 0.514 69 N N 2.402 121.105 118.700 0.005 0.000 1.978 69 N HA -0.298 4.441 4.740 -0.000 0.000 0.217 69 N C -0.457 175.064 175.510 0.019 0.000 0.677 69 N CA 2.403 55.459 53.050 0.011 0.000 4.021 69 N CB -0.728 37.768 38.487 0.015 0.000 0.740 69 N HN 0.541 nan 8.380 nan 0.000 0.276 70 K N -0.032 120.382 120.400 0.024 0.000 2.143 70 K HA 0.334 4.654 4.320 -0.000 0.000 0.239 70 K C 0.003 176.619 176.600 0.027 0.000 1.048 70 K CA 0.854 57.167 56.287 0.043 0.000 0.867 70 K CB 0.414 32.944 32.500 0.050 0.000 1.088 70 K HN 0.541 nan 8.250 nan 0.000 0.510 71 T N -2.917 111.680 114.554 0.071 0.000 2.952 71 T HA 0.352 4.702 4.350 -0.000 0.000 0.305 71 T C -1.446 173.342 174.700 0.147 0.000 1.064 71 T CA -1.020 61.064 62.100 -0.026 0.000 1.008 71 T CB 0.260 69.171 68.868 0.071 0.000 1.078 71 T HN 0.758 nan 8.240 nan 0.000 0.459 72 W N 1.510 122.836 121.300 0.043 0.000 5.238 72 W HA -0.070 4.590 4.660 -0.001 0.000 0.433 72 W C 0.196 176.748 176.519 0.054 0.000 1.744 72 W CA 0.973 58.343 57.345 0.042 0.000 0.878 72 W CB -1.751 27.720 29.460 0.019 0.000 2.931 72 W HN 1.053 nan 8.180 nan 0.000 1.147 73 D N -0.166 120.331 120.400 0.163 0.000 2.212 73 D HA 0.029 4.669 4.640 -0.000 0.000 0.311 73 D C 0.545 176.917 176.300 0.121 0.000 1.091 73 D CA 0.599 54.676 54.000 0.129 0.000 0.910 73 D CB 0.399 41.250 40.800 0.085 0.000 1.707 73 D HN -0.164 nan 8.370 nan 0.000 0.522 74 K N 1.573 122.059 120.400 0.142 0.000 2.211 74 K HA 0.375 4.695 4.320 -0.000 0.000 0.275 74 K C -0.615 176.144 176.600 0.264 0.000 1.024 74 K CA -0.520 55.858 56.287 0.151 0.000 0.887 74 K CB 1.214 33.785 32.500 0.118 0.000 1.084 74 K HN 0.332 nan 8.250 nan 0.000 0.463 75 N N -0.070 118.737 118.700 0.179 0.000 2.443 75 N HA 0.171 4.911 4.740 -0.000 0.000 0.295 75 N C 1.047 176.616 175.510 0.098 0.000 1.076 75 N CA -0.800 52.387 53.050 0.229 0.000 0.919 75 N CB 0.902 39.462 38.487 0.122 0.000 1.176 75 N HN 0.098 nan 8.380 nan 0.000 0.487 76 V N 1.338 121.359 119.914 0.178 0.000 2.311 76 V HA -0.510 3.610 4.120 -0.000 0.000 0.249 76 V C 2.152 178.078 176.094 -0.280 0.000 1.042 76 V CA 2.751 64.957 62.300 -0.155 0.000 1.105 76 V CB -1.390 30.405 31.823 -0.047 0.000 0.783 76 V HN 0.850 nan 8.190 nan 0.000 0.486 77 K N 0.174 120.384 120.400 -0.316 0.000 2.032 77 K HA -0.306 4.013 4.320 -0.000 0.000 0.218 77 K C 1.782 178.308 176.600 -0.123 0.000 1.054 77 K CA 2.099 58.232 56.287 -0.257 0.000 0.941 77 K CB -0.966 31.407 32.500 -0.211 0.000 0.720 77 K HN 0.634 nan 8.250 nan 0.000 0.449 78 D N 0.936 121.266 120.400 -0.117 0.000 2.218 78 D HA -0.206 4.434 4.640 -0.000 0.000 0.194 78 D C 1.725 177.908 176.300 -0.196 0.000 1.007 78 D CA 1.434 55.367 54.000 -0.112 0.000 0.879 78 D CB -0.222 40.530 40.800 -0.079 0.000 0.918 78 D HN 0.301 nan 8.370 nan 0.000 0.449 79 L N -0.219 120.796 121.223 -0.347 0.000 2.667 79 L HA 0.145 4.485 4.340 -0.000 0.000 0.232 79 L C 0.548 177.013 176.870 -0.675 0.000 1.138 79 L CA -0.214 54.265 54.840 -0.602 0.000 0.921 79 L CB -0.245 41.234 42.059 -0.967 0.000 1.180 79 L HN -0.004 nan 8.230 nan 0.000 0.487 80 N N 0.628 119.130 118.700 -0.330 0.000 2.714 80 N HA -0.230 4.510 4.740 -0.000 0.000 0.253 80 N C -0.885 174.539 175.510 -0.143 0.000 1.024 80 N CA 0.386 53.362 53.050 -0.123 0.000 0.726 80 N CB -0.466 37.945 38.487 -0.127 0.000 0.908 80 N HN 0.210 nan 8.380 nan 0.000 0.542 81 Y N 0.656 120.887 120.300 -0.114 0.000 2.432 81 Y HA 0.379 4.929 4.550 -0.000 0.000 0.322 81 Y C 1.283 177.183 175.900 -0.000 0.000 1.246 81 Y CA -0.551 57.461 58.100 -0.148 0.000 1.268 81 Y CB 0.741 38.964 38.460 -0.395 0.000 1.276 81 Y HN 0.065 nan 8.280 nan 0.000 0.499 82 E N 0.572 120.895 120.200 0.205 0.000 2.602 82 E HA 0.569 4.919 4.350 -0.000 0.000 0.255 82 E C -1.525 175.136 176.600 0.102 0.000 1.268 82 E CA -0.691 55.801 56.400 0.152 0.000 1.007 82 E CB 0.777 30.528 29.700 0.086 0.000 1.208 82 E HN 0.248 nan 8.360 nan 0.000 0.584 83 L N 1.162 122.412 121.223 0.044 0.000 2.505 83 L HA 0.268 4.608 4.340 -0.000 0.000 0.266 83 L C -1.485 175.312 176.870 -0.120 0.000 0.954 83 L CA -0.325 54.483 54.840 -0.053 0.000 0.852 83 L CB 1.650 43.632 42.059 -0.129 0.000 1.282 83 L HN 0.298 nan 8.230 nan 0.000 0.403 84 L N 4.800 125.939 121.223 -0.140 0.000 2.283 84 L HA 0.652 4.992 4.340 -0.000 0.000 0.281 84 L C -0.581 176.170 176.870 -0.199 0.000 1.033 84 L CA -0.020 54.731 54.840 -0.149 0.000 0.848 84 L CB 1.015 42.993 42.059 -0.135 0.000 1.226 84 L HN 0.369 nan 8.230 nan 0.000 0.429 85 I N 4.584 125.051 120.570 -0.173 0.000 2.396 85 I HA 0.615 4.785 4.170 -0.000 0.000 0.292 85 I C -0.056 176.109 176.117 0.079 0.000 0.999 85 I CA -0.611 60.630 61.300 -0.098 0.000 1.310 85 I CB 1.214 39.131 38.000 -0.137 0.000 1.404 85 I HN 0.404 nan 8.210 nan 0.000 0.496 86 V N 3.509 123.469 119.914 0.077 0.000 2.711 86 V HA 0.376 4.496 4.120 -0.000 0.000 0.304 86 V C 0.102 176.216 176.094 0.034 0.000 1.097 86 V CA -0.704 61.628 62.300 0.055 0.000 0.906 86 V CB 1.924 33.722 31.823 -0.041 0.000 1.015 86 V HN 0.929 nan 8.190 nan 0.000 0.427 87 S N 3.930 119.536 115.700 -0.156 0.000 2.537 87 S HA 0.235 4.704 4.470 -0.000 0.000 0.286 87 S C -0.221 174.314 174.600 -0.109 0.000 1.299 87 S CA 0.181 58.289 58.200 -0.153 0.000 1.067 87 S CB 0.292 63.230 63.200 -0.437 0.000 0.864 87 S HN 0.722 nan 8.310 nan 0.000 0.494 88 Q N 4.212 123.996 119.800 -0.028 0.000 3.412 88 Q HA 0.136 4.476 4.340 -0.000 0.000 0.219 88 Q C -0.006 175.902 176.000 -0.153 0.000 0.913 88 Q CA -0.280 55.453 55.803 -0.116 0.000 0.722 88 Q CB 0.730 29.446 28.738 -0.037 0.000 1.385 88 Q HN 0.932 nan 8.270 nan 0.000 0.461 89 F N 0.082 119.964 119.950 -0.113 0.000 2.451 89 F HA -0.064 4.463 4.527 0.000 0.000 0.299 89 F C 1.724 177.504 175.800 -0.033 0.000 1.101 89 F CA 1.279 59.238 58.000 -0.068 0.000 1.436 89 F CB -0.528 38.429 39.000 -0.071 0.000 1.074 89 F HN 0.243 nan 8.300 nan 0.000 0.553 90 T N -1.271 112.783 114.554 -0.833 0.000 3.139 90 T HA -0.048 4.302 4.350 -0.000 0.000 0.267 90 T C 1.439 176.103 174.700 -0.060 0.000 1.164 90 T CA 0.897 62.788 62.100 -0.348 0.000 1.075 90 T CB -0.944 67.646 68.868 -0.464 0.000 0.904 90 T HN 0.543 nan 8.240 nan 0.000 0.540 91 L N -0.515 120.549 121.223 -0.265 0.000 2.627 91 L HA 0.302 4.642 4.340 -0.000 0.000 0.233 91 L C 0.373 177.020 176.870 -0.371 0.000 1.144 91 L CA 0.140 54.775 54.840 -0.342 0.000 0.892 91 L CB -0.155 41.635 42.059 -0.447 0.000 1.039 91 L HN 0.244 nan 8.230 nan 0.000 0.442 92 F N -0.433 119.625 119.950 0.180 0.000 2.850 92 F HA 0.357 4.884 4.527 -0.000 0.000 0.329 92 F C 1.257 177.039 175.800 -0.031 0.000 1.182 92 F CA -1.239 56.822 58.000 0.102 0.000 1.270 92 F CB -0.002 39.064 39.000 0.111 0.000 0.979 92 F HN -0.168 nan 8.300 nan 0.000 0.506 93 G N 0.808 109.580 108.800 -0.046 0.000 2.351 93 G HA2 0.050 4.010 3.960 -0.000 0.000 0.287 93 G HA3 0.050 4.010 3.960 -0.000 0.000 0.287 93 G C -0.078 174.686 174.900 -0.226 0.000 1.159 93 G CA -0.529 44.276 45.100 -0.492 0.000 0.929 93 G HN 0.394 nan 8.290 nan 0.000 0.435 94 N N 2.182 120.750 118.700 -0.220 0.000 2.466 94 N HA 0.080 4.820 4.740 -0.000 0.000 0.263 94 N C 0.965 176.409 175.510 -0.109 0.000 1.178 94 N CA -0.345 52.642 53.050 -0.105 0.000 0.983 94 N CB 0.323 38.767 38.487 -0.072 0.000 1.331 94 N HN 0.398 nan 8.380 nan 0.000 0.500 95 T N 0.639 115.142 114.554 -0.085 0.000 3.607 95 T HA 0.192 4.542 4.350 -0.000 0.000 0.225 95 T C 0.704 175.374 174.700 -0.050 0.000 0.904 95 T CA -0.233 61.824 62.100 -0.070 0.000 0.962 95 T CB 0.056 68.886 68.868 -0.063 0.000 1.221 95 T HN 0.468 nan 8.240 nan 0.000 0.641 96 K N -0.076 120.297 120.400 -0.046 0.000 2.474 96 K HA 0.224 4.544 4.320 -0.000 0.000 0.202 96 K C 1.718 178.298 176.600 -0.033 0.000 1.248 96 K CA -0.339 55.927 56.287 -0.034 0.000 0.946 96 K CB 0.535 33.018 32.500 -0.027 0.000 1.102 96 K HN 0.253 nan 8.250 nan 0.000 0.541 97 K N 1.060 121.436 120.400 -0.039 0.000 2.174 97 K HA -0.036 4.284 4.320 -0.000 0.000 0.186 97 K C 1.377 177.959 176.600 -0.029 0.000 1.082 97 K CA 1.352 57.618 56.287 -0.035 0.000 1.067 97 K CB -0.422 32.053 32.500 -0.041 0.000 1.449 97 K HN 0.101 nan 8.250 nan 0.000 0.474 98 G N -0.338 108.445 108.800 -0.027 0.000 3.287 98 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.172 98 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.172 98 G C 0.566 175.452 174.900 -0.023 0.000 1.922 98 G CA 0.065 45.153 45.100 -0.021 0.000 0.952 98 G HN 0.566 nan 8.290 nan 0.000 0.520 99 N N -0.453 118.237 118.700 -0.018 0.000 2.160 99 N HA 0.119 4.859 4.740 -0.000 0.000 0.226 99 N C -0.265 175.237 175.510 -0.013 0.000 1.256 99 N CA -0.030 53.010 53.050 -0.017 0.000 0.890 99 N CB 1.450 39.930 38.487 -0.012 0.000 1.116 99 N HN 0.273 nan 8.380 nan 0.000 0.517 100 K N 2.836 123.229 120.400 -0.012 0.000 2.389 100 K HA 0.292 4.612 4.320 -0.000 0.000 0.261 100 K C -2.480 174.103 176.600 -0.030 0.000 1.014 100 K CA -1.573 54.715 56.287 0.002 0.000 0.920 100 K CB 1.344 33.857 32.500 0.021 0.000 1.149 100 K HN -0.110 nan 8.250 nan 0.000 0.444 101 P HA 0.086 nan 4.420 nan 0.000 0.268 101 P C -1.067 176.035 177.300 -0.330 0.000 1.204 101 P CA -0.091 62.872 63.100 -0.228 0.000 0.768 101 P CB 0.921 32.437 31.700 -0.307 0.000 0.842 102 D N 1.459 121.656 120.400 -0.338 0.000 2.163 102 D HA 0.341 4.981 4.640 -0.000 0.000 0.248 102 D C -0.192 175.888 176.300 -0.367 0.000 1.035 102 D CA -0.150 53.742 54.000 -0.181 0.000 0.872 102 D CB 0.523 41.306 40.800 -0.028 0.000 1.183 102 D HN 0.259 nan 8.370 nan 0.000 0.445 103 F N 0.134 120.210 119.950 0.210 0.000 2.735 103 F HA 0.168 4.695 4.527 -0.000 0.000 0.304 103 F C 1.146 177.024 175.800 0.130 0.000 1.119 103 F CA -0.336 57.788 58.000 0.207 0.000 1.280 103 F CB 0.053 39.197 39.000 0.239 0.000 0.994 103 F HN 0.460 nan 8.300 nan 0.000 0.520 104 H N 0.353 119.496 119.070 0.122 0.000 2.571 104 H HA 0.068 4.624 4.556 -0.000 0.000 0.283 104 H C 1.402 176.736 175.328 0.009 0.000 1.075 104 H CA 0.848 56.933 56.048 0.061 0.000 1.191 104 H CB 0.100 29.879 29.762 0.028 0.000 1.309 104 H HN 0.164 nan 8.280 nan 0.000 0.628 105 L N -0.945 120.316 121.223 0.064 0.000 3.259 105 L HA 0.426 4.766 4.340 -0.000 0.000 0.292 105 L C 0.591 177.277 176.870 -0.307 0.000 1.219 105 L CA 0.157 54.890 54.840 -0.178 0.000 1.035 105 L CB -0.138 41.751 42.059 -0.284 0.000 1.424 105 L HN 0.122 nan 8.230 nan 0.000 0.603 106 A N 0.481 123.317 122.820 0.028 0.000 2.282 106 A HA 0.408 4.728 4.320 -0.000 0.000 0.319 106 A C 0.175 177.790 177.584 0.052 0.000 1.121 106 A CA -0.401 51.734 52.037 0.164 0.000 0.836 106 A CB 0.910 20.151 19.000 0.403 0.000 1.146 106 A HN 0.157 nan 8.150 nan 0.000 0.494 107 K N 1.776 122.231 120.400 0.091 0.000 2.312 107 K HA 0.096 4.415 4.320 -0.000 0.000 0.287 107 K C 0.429 177.053 176.600 0.040 0.000 1.062 107 K CA -0.285 56.027 56.287 0.042 0.000 0.934 107 K CB 0.430 32.942 32.500 0.019 0.000 1.027 107 K HN 0.858 nan 8.250 nan 0.000 0.478 108 E N 7.291 127.493 120.200 0.002 0.000 2.760 108 E HA -0.116 4.234 4.350 -0.000 0.000 0.268 108 E C -1.560 175.057 176.600 0.028 0.000 0.935 108 E CA -0.740 55.652 56.400 -0.014 0.000 0.960 108 E CB 0.627 30.316 29.700 -0.018 0.000 0.931 108 E HN 0.496 nan 8.360 nan 0.000 0.483 109 P HA -0.280 nan 4.420 nan 0.000 0.220 109 P C 0.642 178.015 177.300 0.122 0.000 1.155 109 P CA 1.671 64.842 63.100 0.119 0.000 0.880 109 P CB 0.029 31.762 31.700 0.054 0.000 0.790 110 N N -0.030 118.700 118.700 0.050 0.000 2.093 110 N HA -0.146 4.594 4.740 -0.000 0.000 0.191 110 N C 1.861 177.378 175.510 0.012 0.000 1.062 110 N CA 1.004 54.064 53.050 0.018 0.000 0.854 110 N CB -1.072 37.422 38.487 0.013 0.000 1.043 110 N HN 0.056 nan 8.380 nan 0.000 0.438 111 E N 1.399 121.617 120.200 0.030 0.000 2.136 111 E HA -0.204 4.146 4.350 -0.000 0.000 0.208 111 E C 1.805 178.464 176.600 0.098 0.000 1.035 111 E CA 1.829 58.261 56.400 0.053 0.000 0.838 111 E CB -0.590 29.135 29.700 0.042 0.000 0.748 111 E HN 0.395 nan 8.360 nan 0.000 0.459 112 A N 0.311 123.188 122.820 0.095 0.000 1.892 112 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 112 A C 2.202 179.873 177.584 0.145 0.000 1.188 112 A CA 1.817 53.958 52.037 0.173 0.000 0.631 112 A CB -0.967 18.166 19.000 0.223 0.000 0.822 112 A HN 0.394 nan 8.150 nan 0.000 0.447 113 L N 0.564 121.690 121.223 -0.161 0.000 1.956 113 L HA -0.197 4.142 4.340 -0.000 0.000 0.216 113 L C 2.520 179.288 176.870 -0.170 0.000 1.073 113 L CA 2.558 57.011 54.840 -0.644 0.000 0.762 113 L CB -1.099 40.558 42.059 -0.669 0.000 0.889 113 L HN 0.311 nan 8.230 nan 0.000 0.433 114 I N -0.811 119.730 120.570 -0.048 0.000 2.248 114 I HA -0.300 3.869 4.170 -0.000 0.000 0.248 114 I C 2.449 178.625 176.117 0.098 0.000 1.107 114 I CA 1.524 62.833 61.300 0.015 0.000 1.373 114 I CB -1.792 36.217 38.000 0.014 0.000 1.055 114 I HN 0.509 nan 8.210 nan 0.000 0.418 115 F N 0.625 120.606 119.950 0.052 0.000 2.046 115 F HA -0.304 4.223 4.527 -0.000 0.000 0.297 115 F C 2.516 178.458 175.800 0.236 0.000 1.123 115 F CA 2.398 60.487 58.000 0.149 0.000 1.199 115 F CB -0.804 38.315 39.000 0.197 0.000 0.972 115 F HN 0.234 nan 8.300 nan 0.000 0.474 116 Y N 1.262 121.752 120.300 0.316 0.000 2.151 116 Y HA -0.335 4.214 4.550 -0.000 0.000 0.284 116 Y C 2.046 178.031 175.900 0.143 0.000 1.166 116 Y CA 2.371 60.627 58.100 0.259 0.000 1.163 116 Y CB -1.056 37.575 38.460 0.284 0.000 0.974 116 Y HN 0.218 nan 8.280 nan 0.000 0.511 117 N N 0.113 118.807 118.700 -0.010 0.000 2.069 117 N HA -0.193 4.547 4.740 -0.000 0.000 0.191 117 N C 1.672 177.127 175.510 -0.091 0.000 1.031 117 N CA 1.612 54.591 53.050 -0.118 0.000 0.852 117 N CB -0.201 38.270 38.487 -0.027 0.000 1.018 117 N HN 0.345 nan 8.380 nan 0.000 0.423 118 K N 0.591 120.959 120.400 -0.053 0.000 2.209 118 K HA -0.061 4.258 4.320 -0.000 0.000 0.204 118 K C 2.032 178.756 176.600 0.207 0.000 1.048 118 K CA 0.741 57.023 56.287 -0.009 0.000 0.940 118 K CB -0.133 32.217 32.500 -0.250 0.000 0.729 118 K HN 0.121 nan 8.250 nan 0.000 0.451 119 I N 0.810 121.452 120.570 0.119 0.000 2.179 119 I HA -0.225 3.945 4.170 -0.000 0.000 0.242 119 I C 2.576 178.777 176.117 0.141 0.000 1.088 119 I CA 0.975 62.329 61.300 0.091 0.000 1.357 119 I CB -0.898 37.161 38.000 0.098 0.000 1.051 119 I HN 0.111 nan 8.210 nan 0.000 0.409 120 I N -0.018 120.550 120.570 -0.003 0.000 2.226 120 I HA -0.213 3.956 4.170 -0.000 0.000 0.245 120 I C 2.357 178.527 176.117 0.089 0.000 1.100 120 I CA 1.366 62.670 61.300 0.007 0.000 1.374 120 I CB -1.419 36.460 38.000 -0.201 0.000 1.057 120 I HN 0.446 nan 8.210 nan 0.000 0.413 121 D N 0.064 120.497 120.400 0.055 0.000 2.088 121 D HA -0.227 4.412 4.640 -0.000 0.000 0.191 121 D C 2.172 178.535 176.300 0.105 0.000 0.992 121 D CA 1.737 55.777 54.000 0.066 0.000 0.831 121 D CB -0.426 40.403 40.800 0.048 0.000 0.973 121 D HN 0.402 nan 8.370 nan 0.000 0.447 122 E N -0.253 120.029 120.200 0.137 0.000 2.333 122 E HA -0.130 4.220 4.350 -0.000 0.000 0.198 122 E C 1.700 178.300 176.600 -0.001 0.000 1.007 122 E CA 0.395 56.842 56.400 0.079 0.000 0.845 122 E CB -0.318 29.433 29.700 0.085 0.000 0.766 122 E HN 0.174 nan 8.360 nan 0.000 0.507 123 F N 0.443 120.388 119.950 -0.009 0.000 2.149 123 F HA 0.086 4.613 4.527 -0.000 0.000 0.294 123 F C 1.966 177.791 175.800 0.041 0.000 1.095 123 F CA 1.046 59.046 58.000 0.000 0.000 1.276 123 F CB -0.038 38.954 39.000 -0.014 0.000 1.023 123 F HN -0.053 nan 8.300 nan 0.000 0.480 124 K N 0.329 120.872 120.400 0.238 0.000 1.963 124 K HA -0.243 4.077 4.320 -0.000 0.000 0.216 124 K C 2.072 178.727 176.600 0.093 0.000 1.045 124 K CA 1.763 58.128 56.287 0.129 0.000 0.954 124 K CB -0.495 32.045 32.500 0.066 0.000 0.732 124 K HN 0.005 nan 8.250 nan 0.000 0.442 125 K N 1.286 121.727 120.400 0.068 0.000 2.148 125 K HA -0.344 3.975 4.320 -0.000 0.000 0.213 125 K C 2.134 178.765 176.600 0.052 0.000 1.050 125 K CA 2.062 58.377 56.287 0.047 0.000 0.932 125 K CB -0.062 32.466 32.500 0.047 0.000 0.717 125 K HN 0.239 nan 8.250 nan 0.000 0.462 126 Q N -1.249 118.593 119.800 0.069 0.000 1.965 126 Q HA -0.193 4.146 4.340 -0.000 0.000 0.200 126 Q C 2.119 178.211 176.000 0.153 0.000 0.981 126 Q CA 1.922 57.769 55.803 0.074 0.000 0.834 126 Q CB -0.253 28.497 28.738 0.021 0.000 0.900 126 Q HN 0.454 nan 8.270 nan 0.000 0.426 127 Y N -0.082 120.249 120.300 0.051 0.000 2.205 127 Y HA 0.165 4.714 4.550 -0.000 0.000 0.292 127 Y C 0.710 176.627 175.900 0.029 0.000 1.119 127 Y CA 0.840 58.969 58.100 0.049 0.000 1.117 127 Y CB 0.566 39.081 38.460 0.092 0.000 1.037 127 Y HN 0.029 nan 8.280 nan 0.000 0.510 128 N N -0.844 117.748 118.700 -0.180 0.000 3.533 128 N HA 0.005 4.744 4.740 -0.000 0.000 0.229 128 N C -1.396 174.028 175.510 -0.142 0.000 1.418 128 N CA 0.538 53.414 53.050 -0.289 0.000 0.880 128 N CB 0.605 38.723 38.487 -0.616 0.000 1.415 128 N HN 0.193 nan 8.380 nan 0.000 0.491 129 D N -1.488 118.843 120.400 -0.114 0.000 2.349 129 D HA 0.097 4.737 4.640 -0.000 0.000 0.214 129 D C 0.657 176.919 176.300 -0.064 0.000 1.063 129 D CA 0.368 54.332 54.000 -0.060 0.000 0.847 129 D CB 0.237 41.012 40.800 -0.042 0.000 0.933 129 D HN 0.647 nan 8.370 nan 0.000 0.513 130 D N -0.263 120.078 120.400 -0.099 0.000 2.454 130 D HA -0.014 4.626 4.640 -0.000 0.000 0.219 130 D C 1.212 177.469 176.300 -0.072 0.000 1.081 130 D CA -0.129 53.826 54.000 -0.075 0.000 0.867 130 D CB 0.042 40.797 40.800 -0.075 0.000 1.054 130 D HN -0.134 nan 8.370 nan 0.000 0.500 131 K N 0.796 121.125 120.400 -0.119 0.000 2.627 131 K HA 0.222 4.542 4.320 -0.000 0.000 0.212 131 K C -0.568 176.062 176.600 0.049 0.000 1.041 131 K CA -0.037 56.222 56.287 -0.045 0.000 1.205 131 K CB 0.504 32.908 32.500 -0.160 0.000 0.936 131 K HN 0.194 nan 8.250 nan 0.000 0.489 132 I N 0.795 121.363 120.570 -0.003 0.000 2.534 132 I HA 0.280 4.450 4.170 -0.000 0.000 0.288 132 I C -0.465 175.627 176.117 -0.041 0.000 1.077 132 I CA -1.248 60.032 61.300 -0.033 0.000 1.051 132 I CB 1.903 39.882 38.000 -0.034 0.000 1.234 132 I HN -0.015 nan 8.210 nan 0.000 0.425 133 K N 3.029 123.395 120.400 -0.056 0.000 2.350 133 K HA 0.883 5.203 4.320 -0.000 0.000 0.241 133 K C -0.067 176.522 176.600 -0.017 0.000 0.994 133 K CA -0.476 55.794 56.287 -0.029 0.000 0.839 133 K CB 2.216 34.702 32.500 -0.023 0.000 1.244 133 K HN 0.652 nan 8.250 nan 0.000 0.443 134 I N -3.296 117.290 120.570 0.027 0.000 3.971 134 I HA 0.994 5.164 4.170 -0.000 0.000 0.253 134 I C -0.115 176.053 176.117 0.085 0.000 1.103 134 I CA -0.640 60.719 61.300 0.099 0.000 1.343 134 I CB 0.952 39.046 38.000 0.156 0.000 1.364 134 I HN 0.680 nan 8.210 nan 0.000 0.444 135 G N -0.485 108.392 108.800 0.127 0.000 2.616 135 G HA2 0.473 4.433 3.960 -0.000 0.000 0.294 135 G HA3 0.473 4.433 3.960 -0.000 0.000 0.294 135 G C -1.412 173.546 174.900 0.096 0.000 1.489 135 G CA -1.059 44.081 45.100 0.066 0.000 0.836 135 G HN 0.889 nan 8.290 nan 0.000 0.527 136 K N 1.344 121.781 120.400 0.062 0.000 2.366 136 K HA 0.074 4.394 4.320 -0.000 0.000 0.279 136 K C 0.287 176.934 176.600 0.079 0.000 1.098 136 K CA -0.088 56.253 56.287 0.091 0.000 1.087 136 K CB 0.360 32.896 32.500 0.060 0.000 0.901 136 K HN 0.404 nan 8.250 nan 0.000 0.463 137 F N 1.850 121.802 119.950 0.004 0.000 2.668 137 F HA -0.064 4.463 4.527 -0.000 0.000 0.338 137 F C 1.717 177.499 175.800 -0.031 0.000 1.194 137 F CA 2.122 60.081 58.000 -0.068 0.000 1.385 137 F CB 0.253 39.228 39.000 -0.042 0.000 1.088 137 F HN 0.825 nan 8.300 nan 0.000 0.624 138 G N 2.808 111.093 108.800 -0.859 0.000 3.781 138 G HA2 -0.437 3.523 3.960 -0.000 0.000 0.224 138 G HA3 -0.437 3.523 3.960 -0.000 0.000 0.224 138 G C 0.556 175.357 174.900 -0.166 0.000 1.335 138 G CA 0.624 45.503 45.100 -0.368 0.000 1.052 138 G HN 0.901 nan 8.290 nan 0.000 0.598 139 N N 0.120 118.780 118.700 -0.066 0.000 2.239 139 N HA 0.248 4.988 4.740 -0.000 0.000 0.225 139 N C 0.031 175.535 175.510 -0.010 0.000 1.283 139 N CA 0.352 53.399 53.050 -0.004 0.000 0.868 139 N CB 0.243 38.742 38.487 0.020 0.000 1.098 139 N HN 0.507 nan 8.380 nan 0.000 0.436 140 Y N 1.239 121.519 120.300 -0.033 0.000 2.346 140 Y HA 0.290 4.840 4.550 -0.000 0.000 0.330 140 Y C -0.322 175.564 175.900 -0.023 0.000 1.178 140 Y CA 0.020 58.101 58.100 -0.032 0.000 1.331 140 Y CB 0.475 38.923 38.460 -0.021 0.000 1.253 140 Y HN 0.345 nan 8.280 nan 0.000 0.529 141 M N 4.118 123.059 119.600 -1.098 0.000 2.631 141 M HA 0.266 4.746 4.480 -0.000 0.000 0.288 141 M C -1.346 174.441 176.300 -0.855 0.000 1.260 141 M CA -0.923 53.919 55.300 -0.762 0.000 0.842 141 M CB 2.314 34.710 32.600 -0.341 0.000 1.743 141 M HN 0.621 nan 8.290 nan 0.000 0.461 142 N N 0.921 119.389 118.700 -0.387 0.000 2.776 142 N HA 0.428 5.168 4.740 -0.000 0.000 0.245 142 N C -1.751 173.706 175.510 -0.090 0.000 1.121 142 N CA -0.134 52.807 53.050 -0.182 0.000 0.852 142 N CB 0.777 39.236 38.487 -0.047 0.000 1.142 142 N HN 0.357 nan 8.380 nan 0.000 0.514 143 I N 1.069 121.597 120.570 -0.069 0.000 2.287 143 I HA 0.306 4.476 4.170 -0.000 0.000 0.290 143 I C -0.049 176.078 176.117 0.016 0.000 1.069 143 I CA -1.100 60.192 61.300 -0.014 0.000 1.237 143 I CB 0.012 38.028 38.000 0.027 0.000 1.418 143 I HN 0.358 nan 8.210 nan 0.000 0.481 144 D N 4.124 124.530 120.400 0.010 0.000 2.256 144 D HA 0.583 5.223 4.640 -0.000 0.000 0.250 144 D C -0.070 176.243 176.300 0.022 0.000 1.093 144 D CA 0.127 54.137 54.000 0.017 0.000 0.882 144 D CB 1.907 42.714 40.800 0.010 0.000 1.185 144 D HN 0.572 nan 8.370 nan 0.000 0.437 145 V N -0.717 119.215 119.914 0.030 0.000 2.808 145 V HA 0.550 4.670 4.120 -0.000 0.000 0.308 145 V C -0.120 175.985 176.094 0.020 0.000 1.099 145 V CA -0.848 61.470 62.300 0.029 0.000 0.920 145 V CB 1.896 33.755 31.823 0.061 0.000 1.014 145 V HN 0.380 nan 8.190 nan 0.000 0.425 146 T N 4.406 118.965 114.554 0.009 0.000 3.364 146 T HA 0.274 4.624 4.350 -0.000 0.000 0.323 146 T C 0.296 174.995 174.700 -0.002 0.000 1.323 146 T CA -0.076 62.026 62.100 0.002 0.000 1.073 146 T CB -0.974 67.892 68.868 -0.003 0.000 1.150 146 T HN 0.743 nan 8.240 nan 0.000 0.727 147 N N 3.575 122.277 118.700 0.003 0.000 2.411 147 N HA -0.048 4.692 4.740 -0.000 0.000 0.265 147 N C -0.334 175.162 175.510 -0.023 0.000 1.266 147 N CA 0.331 53.379 53.050 -0.004 0.000 0.889 147 N CB 0.593 39.084 38.487 0.007 0.000 1.069 147 N HN 0.498 nan 8.380 nan 0.000 0.476 148 D N 2.170 122.542 120.400 -0.047 0.000 2.456 148 D HA 0.380 5.019 4.640 -0.000 0.000 0.219 148 D C 0.854 177.101 176.300 -0.088 0.000 1.126 148 D CA -0.069 53.891 54.000 -0.068 0.000 0.890 148 D CB 0.139 40.886 40.800 -0.090 0.000 1.025 148 D HN 0.766 nan 8.370 nan 0.000 0.511 149 G N 4.546 113.311 108.800 -0.057 0.000 3.154 149 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.114 149 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.114 149 G C -1.909 172.979 174.900 -0.020 0.000 2.421 149 G CA -0.269 44.801 45.100 -0.050 0.000 1.271 149 G HN 0.556 nan 8.290 nan 0.000 0.371 150 P HA 0.707 nan 4.420 nan 0.000 0.277 150 P C -1.199 176.098 177.300 -0.006 0.000 1.240 150 P CA -0.184 62.908 63.100 -0.014 0.000 0.798 150 P CB 2.130 33.829 31.700 -0.003 0.000 0.979 151 V N 1.788 121.690 119.914 -0.021 0.000 2.483 151 V HA 0.409 4.529 4.120 -0.000 0.000 0.297 151 V C -0.120 175.980 176.094 0.010 0.000 1.027 151 V CA -0.331 61.971 62.300 0.004 0.000 0.855 151 V CB 1.817 33.605 31.823 -0.057 0.000 0.995 151 V HN 0.863 nan 8.190 nan 0.000 0.424 152 T N 2.467 117.047 114.554 0.043 0.000 2.893 152 T HA 0.817 5.166 4.350 -0.000 0.000 0.293 152 T C -0.713 174.028 174.700 0.069 0.000 1.027 152 T CA -0.663 61.470 62.100 0.056 0.000 0.988 152 T CB 2.153 71.056 68.868 0.058 0.000 1.043 152 T HN 0.299 nan 8.240 nan 0.000 0.461 153 I N 2.212 122.832 120.570 0.084 0.000 2.569 153 I HA 0.528 4.698 4.170 -0.000 0.000 0.290 153 I C -1.356 174.846 176.117 0.141 0.000 1.088 153 I CA -1.206 60.149 61.300 0.091 0.000 1.047 153 I CB 1.436 39.468 38.000 0.052 0.000 1.237 153 I HN 0.931 nan 8.210 nan 0.000 0.421 154 Y N 5.535 125.854 120.300 0.032 0.000 2.377 154 Y HA 0.837 5.387 4.550 -0.000 0.000 0.339 154 Y C -0.542 175.395 175.900 0.062 0.000 1.011 154 Y CA -0.591 57.537 58.100 0.046 0.000 1.093 154 Y CB 1.599 40.080 38.460 0.036 0.000 1.201 154 Y HN 0.517 nan 8.280 nan 0.000 0.455 155 I N 4.458 124.659 120.570 -0.616 0.000 2.619 155 I HA 0.304 4.474 4.170 -0.000 0.000 0.292 155 I C -1.314 174.495 176.117 -0.513 0.000 1.100 155 I CA -1.074 60.020 61.300 -0.342 0.000 1.043 155 I CB 1.796 39.744 38.000 -0.087 0.000 1.239 155 I HN 0.706 nan 8.210 nan 0.000 0.420 156 D N 2.536 122.834 120.400 -0.169 0.000 2.505 156 D HA 0.237 4.877 4.640 -0.000 0.000 0.250 156 D C 1.240 177.599 176.300 0.097 0.000 1.164 156 D CA -0.005 53.981 54.000 -0.024 0.000 0.870 156 D CB 2.255 43.156 40.800 0.168 0.000 1.160 156 D HN 0.812 nan 8.370 nan 0.000 0.549 157 T N 1.210 115.841 114.554 0.128 0.000 3.025 157 T HA -0.167 4.183 4.350 -0.000 0.000 0.270 157 T C 1.141 175.974 174.700 0.221 0.000 1.126 157 T CA 1.047 63.243 62.100 0.161 0.000 1.105 157 T CB -0.232 68.764 68.868 0.212 0.000 0.884 157 T HN 0.335 nan 8.240 nan 0.000 0.522 158 H N 2.015 121.105 119.070 0.034 0.000 2.551 158 H HA 0.315 4.871 4.556 -0.000 0.000 0.266 158 H C 0.264 175.597 175.328 0.008 0.000 0.977 158 H CA 0.277 56.328 56.048 0.006 0.000 1.163 158 H CB -0.031 29.748 29.762 0.029 0.000 1.381 158 H HN 0.859 nan 8.280 nan 0.000 0.581 159 D N 0.000 120.475 120.400 0.126 0.000 6.856 159 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 159 D CA 0.000 54.045 54.000 0.075 0.000 0.868 159 D CB 0.000 40.852 40.800 0.087 0.000 0.688 159 D HN 0.000 nan 8.370 nan 0.000 0.683