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_A 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 0.000 176.294 176.300 -0.010 0.000 1.140 1 M CA 0.000 55.397 55.300 0.161 0.000 0.988 1 M CB 0.000 32.703 32.600 0.172 0.000 1.302 2 R N 0.324 120.773 120.500 -0.085 0.000 2.740 2 R HA 0.988 5.361 4.340 0.054 0.000 0.273 2 R C -1.620 174.555 176.300 -0.207 0.000 0.998 2 R CA -0.779 55.154 56.100 -0.278 0.000 0.900 2 R CB 1.983 32.038 30.300 -0.409 0.000 1.223 2 R HN 1.849 nan 8.270 nan 0.000 0.466 3 V N 1.584 121.336 119.914 -0.270 0.000 2.925 3 V HA 0.583 4.736 4.120 0.054 0.000 0.311 3 V C -1.415 174.633 176.094 -0.077 0.000 1.104 3 V CA -0.730 61.512 62.300 -0.097 0.000 0.954 3 V CB 2.497 34.306 31.823 -0.023 0.000 1.022 3 V HN 0.625 nan 8.190 nan 0.000 0.427 4 V N 6.454 126.428 119.914 0.102 0.000 2.409 4 V HA 0.563 4.716 4.120 0.054 0.000 0.291 4 V C -0.330 175.873 176.094 0.181 0.000 1.020 4 V CA -0.405 62.015 62.300 0.200 0.000 0.848 4 V CB 1.741 33.737 31.823 0.287 0.000 0.990 4 V HN 0.700 nan 8.190 nan 0.000 0.430 5 I N 4.420 125.065 120.570 0.125 0.000 2.406 5 I HA 0.551 4.753 4.170 0.054 0.000 0.290 5 I C -0.139 176.028 176.117 0.083 0.000 0.999 5 I CA -0.801 60.549 61.300 0.083 0.000 1.124 5 I CB 1.249 39.279 38.000 0.049 0.000 1.289 5 I HN 0.833 nan 8.210 nan 0.000 0.441 6 Q N 2.994 122.844 119.800 0.082 0.000 2.377 6 Q HA 0.607 4.979 4.340 0.054 0.000 0.271 6 Q C -0.476 175.549 176.000 0.042 0.000 1.077 6 Q CA -0.926 54.921 55.803 0.073 0.000 0.820 6 Q CB 2.876 31.690 28.738 0.126 0.000 1.347 6 Q HN 0.596 nan 8.270 nan 0.000 0.444 7 R N 1.387 121.891 120.500 0.007 0.000 2.254 7 R HA 0.485 4.857 4.340 0.054 0.000 0.318 7 R C -0.523 175.823 176.300 0.076 0.000 1.031 7 R CA -0.251 55.858 56.100 0.015 0.000 0.905 7 R CB 0.844 31.056 30.300 -0.147 0.000 1.050 7 R HN 0.555 nan 8.270 nan 0.000 0.456 8 V N 0.843 120.832 119.914 0.126 0.000 3.158 8 V HA 0.531 4.684 4.120 0.054 0.000 0.311 8 V C -0.169 175.963 176.094 0.063 0.000 1.181 8 V CA -0.757 61.591 62.300 0.080 0.000 1.054 8 V CB 2.451 34.305 31.823 0.051 0.000 1.085 8 V HN 0.698 nan 8.190 nan 0.000 0.446 9 K N 0.559 120.970 120.400 0.019 0.000 2.373 9 K HA 0.566 4.919 4.320 0.054 0.000 0.200 9 K C 0.409 176.979 176.600 -0.050 0.000 1.054 9 K CA 0.867 57.139 56.287 -0.025 0.000 1.065 9 K CB 1.150 33.647 32.500 -0.006 0.000 0.886 9 K HN 1.330 nan 8.250 nan 0.000 0.546 10 G N 0.219 109.002 108.800 -0.028 0.000 2.325 10 G HA2 0.512 4.505 3.960 0.054 0.000 0.297 10 G HA3 0.512 4.505 3.960 0.054 0.000 0.297 10 G C -1.913 172.979 174.900 -0.014 0.000 1.448 10 G CA -0.259 44.821 45.100 -0.032 0.000 0.838 10 G HN 0.128 nan 8.290 nan 0.000 0.579 11 A N -0.796 122.013 122.820 -0.018 0.000 2.513 11 A HA 0.738 5.091 4.320 0.054 0.000 0.296 11 A C -1.228 176.347 177.584 -0.016 0.000 1.052 11 A CA -0.383 51.647 52.037 -0.011 0.000 0.714 11 A CB 1.562 20.551 19.000 -0.019 0.000 1.279 11 A HN 1.819 nan 8.150 nan 0.000 0.397 12 I N 3.344 123.907 120.570 -0.011 0.000 2.437 12 I HA 0.401 4.603 4.170 0.054 0.000 0.279 12 I C -0.188 175.916 176.117 -0.022 0.000 1.028 12 I CA -0.435 60.855 61.300 -0.017 0.000 1.142 12 I CB 0.786 38.778 38.000 -0.014 0.000 1.266 12 I HN 0.760 nan 8.210 nan 0.000 0.461 13 L N 5.251 126.458 121.223 -0.027 0.000 2.276 13 L HA 0.620 4.992 4.340 0.054 0.000 0.286 13 L C 0.122 176.963 176.870 -0.048 0.000 1.061 13 L CA 0.323 55.140 54.840 -0.038 0.000 0.807 13 L CB 1.238 43.278 42.059 -0.032 0.000 1.177 13 L HN 0.712 nan 8.230 nan 0.000 0.429 14 S N 3.723 119.376 115.700 -0.078 0.000 2.570 14 S HA 0.758 5.260 4.470 0.054 0.000 0.286 14 S C -0.685 173.831 174.600 -0.139 0.000 1.099 14 S CA -0.660 57.489 58.200 -0.085 0.000 0.913 14 S CB 2.207 65.362 63.200 -0.074 0.000 1.085 14 S HN 0.550 nan 8.310 nan 0.000 0.480 15 V N -2.172 117.681 119.914 -0.102 0.000 3.158 15 V HA 1.004 5.157 4.120 0.054 0.000 0.311 15 V C 0.045 176.111 176.094 -0.048 0.000 1.181 15 V CA -1.387 60.846 62.300 -0.110 0.000 1.054 15 V CB 0.887 32.678 31.823 -0.053 0.000 1.085 15 V HN 1.097 nan 8.190 nan 0.000 0.446 16 R N -0.222 120.282 120.500 0.006 0.000 2.490 16 R HA 0.718 5.090 4.340 0.054 0.000 0.280 16 R C 0.398 176.722 176.300 0.040 0.000 1.077 16 R CA -0.099 56.038 56.100 0.061 0.000 1.065 16 R CB -0.355 nan 30.300 nan 0.000 1.003 16 R HN 1.874 nan 8.270 nan 0.000 0.470 17 K N 1.606 122.028 120.400 0.036 0.000 2.222 17 K HA 0.513 4.865 4.320 0.054 0.000 0.243 17 K C 0.619 177.237 176.600 0.030 0.000 1.160 17 K CA 0.257 56.560 56.287 0.027 0.000 1.090 17 K CB -0.410 nan 32.500 nan 0.000 1.694 17 K HN 1.198 nan 8.250 nan 0.000 0.361 18 E N 0.595 120.815 120.200 0.033 0.000 2.443 18 E HA 0.231 4.613 4.350 0.054 0.000 0.310 18 E C 0.245 176.859 176.600 0.024 0.000 1.202 18 E CA 0.264 56.683 56.400 0.031 0.000 1.301 18 E CB -1.324 nan 29.700 nan 0.000 1.104 18 E HN 0.933 nan 8.360 nan 0.000 0.487 19 N N 0.019 118.732 118.700 0.021 0.000 2.699 19 N HA 0.525 5.297 4.740 0.054 0.000 0.232 19 N C 0.834 176.353 175.510 0.015 0.000 1.027 19 N CA 0.110 53.171 53.050 0.017 0.000 0.920 19 N CB 0.714 nan 38.487 nan 0.000 1.148 19 N HN 0.998 nan 8.380 nan 0.000 0.509 20 I N -0.348 120.231 120.570 0.015 0.000 3.680 20 I HA 0.529 4.731 4.170 0.054 0.000 0.306 20 I C 1.375 177.499 176.117 0.011 0.000 1.260 20 I CA 0.345 61.653 61.300 0.013 0.000 1.201 20 I CB -0.477 nan 38.000 nan 0.000 1.009 20 I HN 0.659 nan 8.210 nan 0.000 0.467 21 G N 0.652 109.458 108.800 0.011 0.000 2.571 21 G HA2 0.595 4.587 3.960 0.054 0.000 0.327 21 G HA3 0.595 4.587 3.960 0.054 0.000 0.327 21 G C 0.539 175.444 174.900 0.009 0.000 1.008 21 G CA 0.913 46.019 45.100 0.010 0.000 1.136 21 G HN 1.797 nan 8.290 nan 0.000 0.444 22 E N -1.206 118.998 120.200 0.008 0.000 2.442 22 E HA 0.145 4.527 4.350 0.054 0.000 0.256 22 E C 0.778 177.382 176.600 0.008 0.000 1.095 22 E CA 1.991 58.395 56.400 0.007 0.000 0.747 22 E CB -2.297 nan 29.700 nan 0.000 1.310 22 E HN 2.648 nan 8.360 nan 0.000 0.396 23 N N -2.992 115.714 118.700 0.009 0.000 3.140 23 N HA 0.954 5.726 4.740 0.054 0.000 0.336 23 N C 0.120 175.636 175.510 0.011 0.000 1.270 23 N CA 1.144 54.200 53.050 0.009 0.000 0.820 23 N CB -0.724 nan 38.487 nan 0.000 1.876 23 N HN 2.156 nan 8.380 nan 0.000 0.352 24 E N -1.683 118.524 120.200 0.012 0.000 2.748 24 E HA 0.895 5.277 4.350 0.054 0.000 0.320 24 E C 0.065 176.674 176.600 0.016 0.000 0.996 24 E CA 1.214 57.623 56.400 0.014 0.000 0.835 24 E CB -0.429 nan 29.700 nan 0.000 1.265 24 E HN 2.833 nan 8.360 nan 0.000 0.420 25 K N -1.107 119.305 120.400 0.020 0.000 3.581 25 K HA 0.602 4.954 4.320 0.054 0.000 0.721 25 K C 1.274 177.891 176.600 0.028 0.000 1.929 25 K CA 2.045 58.347 56.287 0.025 0.000 1.182 25 K CB -2.666 nan 32.500 nan 0.000 2.118 25 K HN 3.148 nan 8.250 nan 0.000 0.337 26 E N -2.173 118.045 120.200 0.031 0.000 8.389 26 E HA 0.456 4.838 4.350 0.054 0.000 0.467 26 E C -0.026 176.594 176.600 0.032 0.000 0.984 26 E CA 1.509 57.927 56.400 0.029 0.000 1.717 26 E CB -2.197 nan 29.700 nan 0.000 0.997 26 E HN 2.409 nan 8.360 nan 0.000 0.263 27 L N -1.109 120.129 121.223 0.025 0.000 2.362 27 L HA 0.925 5.297 4.340 0.054 0.000 0.271 27 L C 0.177 177.047 176.870 -0.000 0.000 1.002 27 L CA -1.038 53.810 54.840 0.013 0.000 0.818 27 L CB 1.636 43.700 42.059 0.008 0.000 1.298 27 L HN 1.103 nan 8.230 nan 0.000 0.420 28 E N 1.066 121.262 120.200 -0.008 0.000 2.312 28 E HA 0.803 5.185 4.350 0.054 0.000 0.267 28 E C -0.816 175.774 176.600 -0.018 0.000 0.894 28 E CA -1.036 55.358 56.400 -0.009 0.000 0.773 28 E CB 1.884 31.583 29.700 -0.002 0.000 1.241 28 E HN 0.359 nan 8.360 nan 0.000 0.432 29 I N 1.180 121.741 120.570 -0.015 0.000 3.138 29 I HA 0.141 4.343 4.170 0.054 0.000 0.288 29 I C 1.321 177.430 176.117 -0.014 0.000 1.148 29 I CA 0.307 61.596 61.300 -0.018 0.000 1.315 29 I CB 0.399 38.390 38.000 -0.015 0.000 1.426 29 I HN 0.835 nan 8.210 nan 0.000 0.615 30 I N -2.202 118.360 120.570 -0.014 0.000 5.119 30 I HA 0.379 4.581 4.170 0.054 0.000 0.327 30 I C 0.256 176.371 176.117 -0.004 0.000 1.185 30 I CA 0.451 61.747 61.300 -0.006 0.000 1.452 30 I CB -0.423 37.575 38.000 -0.003 0.000 1.617 30 I HN 0.895 nan 8.210 nan 0.000 0.531 31 S N 0.193 115.887 115.700 -0.010 0.000 2.564 31 S HA 0.827 5.330 4.470 0.054 0.000 0.274 31 S C -0.889 173.700 174.600 -0.017 0.000 1.124 31 S CA -0.094 58.099 58.200 -0.011 0.000 0.869 31 S CB 2.622 65.818 63.200 -0.006 0.000 1.105 31 S HN 0.883 nan 8.310 nan 0.000 0.472 32 E N 0.325 120.513 120.200 -0.020 0.000 2.451 32 E HA 0.502 4.884 4.350 0.054 0.000 0.295 32 E C -1.455 175.129 176.600 -0.027 0.000 0.966 32 E CA -0.865 55.521 56.400 -0.023 0.000 0.808 32 E CB 1.834 31.522 29.700 -0.020 0.000 1.242 32 E HN 1.059 nan 8.360 nan 0.000 0.412 33 I N 0.370 120.922 120.570 -0.031 0.000 3.145 33 I HA 0.697 4.900 4.170 0.054 0.000 0.313 33 I C -0.487 175.599 176.117 -0.050 0.000 1.122 33 I CA -0.592 60.685 61.300 -0.038 0.000 0.987 33 I CB 1.452 39.432 38.000 -0.033 0.000 1.236 33 I HN 0.738 nan 8.210 nan 0.000 0.453 34 K N 0.448 120.802 120.400 -0.077 0.000 3.169 34 K HA 0.473 4.825 4.320 0.054 0.000 0.251 34 K C 0.084 176.580 176.600 -0.172 0.000 0.992 34 K CA -0.722 55.498 56.287 -0.111 0.000 1.643 34 K CB -0.007 32.418 32.500 -0.126 0.000 2.979 34 K HN 0.721 nan 8.250 nan 0.000 0.905 35 N N 0.678 119.179 118.700 -0.333 0.000 2.441 35 N HA 0.158 4.931 4.740 0.054 0.000 0.251 35 N C 0.194 175.416 175.510 -0.481 0.000 1.242 35 N CA 1.076 53.804 53.050 -0.536 0.000 0.898 35 N CB 1.066 38.853 38.487 -1.166 0.000 1.100 35 N HN 0.724 nan 8.380 nan 0.000 0.443 36 G N 0.351 109.086 108.800 -0.108 0.000 2.403 36 G HA2 0.121 4.113 3.960 0.054 0.000 0.223 36 G HA3 0.121 4.113 3.960 0.054 0.000 0.223 36 G C -1.740 173.379 174.900 0.365 0.000 1.287 36 G CA -0.745 44.480 45.100 0.208 0.000 0.982 36 G HN 0.393 nan 8.290 nan 0.000 0.471 37 L N 0.262 121.643 121.223 0.264 0.000 2.354 37 L HA 0.801 5.173 4.340 0.054 0.000 0.269 37 L C -0.388 176.508 176.870 0.043 0.000 1.005 37 L CA -1.202 53.748 54.840 0.183 0.000 0.819 37 L CB 2.098 44.286 42.059 0.215 0.000 1.311 37 L HN 0.634 nan 8.230 nan 0.000 0.423 38 I N 1.113 121.671 120.570 -0.020 0.000 2.406 38 I HA 0.569 4.771 4.170 0.054 0.000 0.290 38 I C -0.784 175.184 176.117 -0.249 0.000 0.999 38 I CA -0.471 60.724 61.300 -0.175 0.000 1.124 38 I CB 0.930 38.823 38.000 -0.178 0.000 1.289 38 I HN 0.796 nan 8.210 nan 0.000 0.441 39 C N 7.768 126.851 119.300 -0.362 0.000 2.344 39 C HA 0.580 5.072 4.460 0.054 0.000 0.326 39 C C -0.546 174.231 174.990 -0.356 0.000 1.201 39 C CA -0.830 58.029 59.018 -0.265 0.000 1.410 39 C CB -0.308 27.362 27.740 -0.117 0.000 2.070 39 C HN 0.773 nan 8.230 nan 0.000 0.445 40 F N 3.464 123.425 119.950 0.018 0.000 2.375 40 F HA 0.463 5.001 4.527 0.019 0.000 0.362 40 F C 0.321 176.132 175.800 0.017 0.000 1.129 40 F CA -0.287 57.719 58.000 0.011 0.000 1.154 40 F CB 0.407 39.398 39.000 -0.014 0.000 1.205 40 F HN 0.436 nan 8.300 nan 0.000 0.513 41 L N 3.107 124.432 121.223 0.169 0.000 2.307 41 L HA 0.791 5.163 4.340 0.054 0.000 0.284 41 L C 0.075 177.055 176.870 0.183 0.000 1.023 41 L CA -0.453 54.485 54.840 0.163 0.000 0.810 41 L CB 1.344 43.523 42.059 0.200 0.000 1.231 41 L HN 0.679 nan 8.230 nan 0.000 0.423 42 G N 4.909 113.785 108.800 0.127 0.000 2.502 42 G HA2 0.458 4.451 3.960 0.054 0.000 0.311 42 G HA3 0.458 4.451 3.960 0.054 0.000 0.311 42 G C -0.672 174.462 174.900 0.390 0.000 1.270 42 G CA -0.331 44.885 45.100 0.193 0.000 0.948 42 G HN 0.386 nan 8.290 nan 0.000 0.487 43 I N 3.934 124.723 120.570 0.365 0.000 2.396 43 I HA 0.154 4.356 4.170 0.054 0.000 0.289 43 I C 0.876 177.133 176.117 0.234 0.000 1.056 43 I CA -1.212 60.211 61.300 0.205 0.000 1.365 43 I CB 0.148 38.152 38.000 0.007 0.000 1.407 43 I HN 0.662 nan 8.210 nan 0.000 0.509 44 H N 5.794 124.908 119.070 0.074 0.000 2.615 44 H HA 0.131 4.717 4.556 0.051 0.000 0.363 44 H C 1.362 176.579 175.328 -0.184 0.000 1.148 44 H CA -0.053 55.838 56.048 -0.262 0.000 1.401 44 H CB 1.150 30.827 29.762 -0.141 0.000 1.461 44 H HN 0.774 nan 8.280 nan 0.000 0.588 45 K N 2.690 122.709 120.400 -0.634 0.000 2.211 45 K HA -0.097 4.255 4.320 0.054 0.000 0.204 45 K C 0.007 176.572 176.600 -0.058 0.000 1.047 45 K CA 1.635 57.735 56.287 -0.310 0.000 0.935 45 K CB 0.224 32.512 32.500 -0.354 0.000 0.728 45 K HN 0.373 nan 8.250 nan 0.000 0.452 46 N N 1.647 120.484 118.700 0.229 0.000 2.538 46 N HA 0.100 4.873 4.740 0.054 0.000 0.291 46 N C -1.227 174.476 175.510 0.322 0.000 1.323 46 N CA -0.171 53.050 53.050 0.284 0.000 0.934 46 N CB 0.618 39.265 38.487 0.266 0.000 1.255 46 N HN 0.189 nan 8.380 nan 0.000 0.509 47 D N 0.974 121.513 120.400 0.232 0.000 2.264 47 D HA 0.215 4.888 4.640 0.054 0.000 0.250 47 D C 0.411 176.924 176.300 0.356 0.000 1.113 47 D CA 0.317 54.442 54.000 0.207 0.000 0.871 47 D CB 1.493 42.262 40.800 -0.051 0.000 1.167 47 D HN 0.063 nan 8.370 nan 0.000 0.447 48 T N 1.536 116.311 114.554 0.369 0.000 2.881 48 T HA 0.055 4.437 4.350 0.054 0.000 0.278 48 T C 1.215 176.203 174.700 0.480 0.000 0.982 48 T CA -0.801 61.533 62.100 0.391 0.000 0.989 48 T CB 1.411 70.429 68.868 0.250 0.000 1.058 48 T HN 0.504 nan 8.240 nan 0.000 0.529 49 W N 0.538 121.940 121.300 0.169 0.000 2.467 49 W HA -0.087 4.608 4.660 0.058 0.000 0.275 49 W C 1.448 178.006 176.519 0.064 0.000 1.239 49 W CA 0.646 58.011 57.345 0.034 0.000 1.266 49 W CB 0.129 29.574 29.460 -0.025 0.000 1.112 49 W HN 0.683 nan 8.180 nan 0.000 0.576 50 E N 0.838 121.102 120.200 0.107 0.000 2.077 50 E HA -0.208 4.175 4.350 0.054 0.000 0.193 50 E C 1.609 178.184 176.600 -0.041 0.000 0.989 50 E CA 1.388 57.789 56.400 0.001 0.000 0.800 50 E CB -0.517 29.225 29.700 0.069 0.000 0.746 50 E HN 0.324 nan 8.360 nan 0.000 0.452 51 D N 0.347 120.771 120.400 0.040 0.000 2.088 51 D HA -0.156 4.517 4.640 0.054 0.000 0.191 51 D C 1.850 178.165 176.300 0.026 0.000 0.992 51 D CA 1.652 55.674 54.000 0.037 0.000 0.831 51 D CB -0.198 40.667 40.800 0.109 0.000 0.973 51 D HN 0.131 nan 8.370 nan 0.000 0.447 52 A N 1.191 124.022 122.820 0.018 0.000 1.859 52 A HA -0.205 4.147 4.320 0.054 0.000 0.217 52 A C 2.230 179.627 177.584 -0.311 0.000 1.198 52 A CA 1.350 53.327 52.037 -0.101 0.000 0.629 52 A CB -1.070 17.734 19.000 -0.325 0.000 0.830 52 A HN 0.251 nan 8.150 nan 0.000 0.446 53 L N -1.733 119.110 121.223 -0.633 0.000 2.171 53 L HA -0.257 4.115 4.340 0.054 0.000 0.216 53 L C 2.227 178.944 176.870 -0.254 0.000 1.084 53 L CA 2.390 56.890 54.840 -0.566 0.000 0.771 53 L CB -0.943 40.776 42.059 -0.566 0.000 0.890 53 L HN 0.595 nan 8.230 nan 0.000 0.437 54 Y N -1.104 119.046 120.300 -0.250 0.000 2.130 54 Y HA -0.219 4.360 4.550 0.049 0.000 0.287 54 Y C 2.620 178.431 175.900 -0.148 0.000 1.124 54 Y CA 2.170 60.172 58.100 -0.163 0.000 1.118 54 Y CB -0.299 38.092 38.460 -0.115 0.000 0.994 54 Y HN 0.017 nan 8.280 nan 0.000 0.497 55 I N -0.635 119.967 120.570 0.053 0.000 2.151 55 I HA -0.362 3.840 4.170 0.054 0.000 0.243 55 I C 2.518 178.583 176.117 -0.087 0.000 1.080 55 I CA 1.350 62.661 61.300 0.018 0.000 1.339 55 I CB -1.616 36.451 38.000 0.112 0.000 1.039 55 I HN 0.364 nan 8.210 nan 0.000 0.409 56 I N 0.411 120.844 120.570 -0.228 0.000 2.151 56 I HA -0.321 3.882 4.170 0.054 0.000 0.243 56 I C 2.668 178.503 176.117 -0.470 0.000 1.080 56 I CA 2.250 63.160 61.300 -0.649 0.000 1.339 56 I CB -1.761 35.730 38.000 -0.848 0.000 1.039 56 I HN 0.519 nan 8.210 nan 0.000 0.409 57 R N 0.981 121.257 120.500 -0.374 0.000 2.096 57 R HA -0.213 4.160 4.340 0.054 0.000 0.229 57 R C 2.434 178.561 176.300 -0.288 0.000 1.134 57 R CA 1.805 57.709 56.100 -0.327 0.000 0.917 57 R CB -0.485 29.606 30.300 -0.348 0.000 0.832 57 R HN 0.255 nan 8.270 nan 0.000 0.430 58 K N 0.467 120.646 120.400 -0.368 0.000 2.173 58 K HA -0.186 4.166 4.320 0.054 0.000 0.207 58 K C 2.176 178.700 176.600 -0.127 0.000 1.046 58 K CA 1.439 57.560 56.287 -0.277 0.000 0.929 58 K CB -0.823 31.473 32.500 -0.340 0.000 0.720 58 K HN 0.365 nan 8.250 nan 0.000 0.453 59 C N 0.534 119.784 119.300 -0.084 0.000 2.610 59 C HA -0.015 4.477 4.460 0.054 0.000 0.285 59 C C 2.597 177.608 174.990 0.034 0.000 1.267 59 C CA 0.278 59.320 59.018 0.040 0.000 1.716 59 C CB -0.846 27.016 27.740 0.204 0.000 2.117 59 C HN 0.406 nan 8.230 nan 0.000 0.481 60 L N 1.588 122.787 121.223 -0.040 0.000 2.642 60 L HA -0.073 4.299 4.340 0.054 0.000 0.236 60 L C 1.517 178.321 176.870 -0.109 0.000 1.169 60 L CA 0.874 55.658 54.840 -0.093 0.000 0.851 60 L CB -0.594 41.346 42.059 -0.199 0.000 0.968 60 L HN 0.584 nan 8.230 nan 0.000 0.453 61 N N -1.217 117.437 118.700 -0.077 0.000 2.474 61 N HA 0.158 4.930 4.740 0.054 0.000 0.224 61 N C 0.624 176.128 175.510 -0.010 0.000 1.092 61 N CA -0.180 52.830 53.050 -0.066 0.000 0.844 61 N CB 0.771 39.191 38.487 -0.111 0.000 1.381 61 N HN 0.125 nan 8.380 nan 0.000 0.458 62 L N 2.462 123.682 121.223 -0.005 0.000 2.593 62 L HA -0.047 4.325 4.340 0.054 0.000 0.287 62 L C 0.522 177.450 176.870 0.097 0.000 1.243 62 L CA 0.531 55.384 54.840 0.021 0.000 0.890 62 L CB 0.260 42.319 42.059 0.001 0.000 1.134 62 L HN -0.084 nan 8.230 nan 0.000 0.502 63 R N 4.677 125.246 120.500 0.115 0.000 2.235 63 R HA 0.273 4.645 4.340 0.054 0.000 0.338 63 R C 0.207 176.655 176.300 0.246 0.000 1.087 63 R CA -0.101 56.117 56.100 0.198 0.000 0.948 63 R CB 0.411 30.819 30.300 0.179 0.000 1.099 63 R HN 0.571 nan 8.270 nan 0.000 0.483 64 L N 1.898 123.183 121.223 0.103 0.000 3.069 64 L HA 0.360 4.732 4.340 0.054 0.000 0.271 64 L C -0.188 176.379 176.870 -0.504 0.000 1.201 64 L CA -0.371 54.381 54.840 -0.147 0.000 1.015 64 L CB 0.267 42.009 42.059 -0.528 0.000 1.371 64 L HN 0.433 nan 8.230 nan 0.000 0.574 65 W N 1.189 122.471 121.300 -0.030 0.000 2.781 65 W HA 0.396 5.095 4.660 0.066 0.000 0.345 65 W C -0.458 175.965 176.519 -0.160 0.000 1.085 65 W CA -0.675 56.601 57.345 -0.115 0.000 1.198 65 W CB 1.700 31.123 29.460 -0.061 0.000 1.423 65 W HN -0.055 nan 8.180 nan 0.000 0.532 66 N N 2.466 121.193 118.700 0.045 0.000 2.419 66 N HA 0.171 4.943 4.740 0.054 0.000 0.277 66 N C -1.012 174.509 175.510 0.018 0.000 1.006 66 N CA -0.387 52.639 53.050 -0.040 0.000 0.923 66 N CB 1.759 40.169 38.487 -0.129 0.000 1.140 66 N HN 0.340 nan 8.380 nan 0.000 0.488 67 N N 1.157 119.862 118.700 0.008 0.000 2.430 67 N HA 0.082 4.855 4.740 0.054 0.000 0.290 67 N C -1.626 173.882 175.510 -0.004 0.000 1.063 67 N CA -0.367 52.682 53.050 -0.001 0.000 0.883 67 N CB 0.885 39.367 38.487 -0.009 0.000 1.465 67 N HN 0.374 nan 8.380 nan 0.000 0.493 68 D N 2.850 123.246 120.400 -0.007 0.000 3.359 68 D HA -0.268 4.404 4.640 0.054 0.000 0.212 68 D C -0.246 176.054 176.300 -0.001 0.000 1.160 68 D CA 1.274 55.271 54.000 -0.005 0.000 1.008 68 D CB -0.802 39.994 40.800 -0.006 0.000 0.809 68 D HN 0.938 nan 8.370 nan 0.000 0.387 69 N N 1.155 119.854 118.700 -0.002 0.000 2.710 69 N HA -0.263 4.510 4.740 0.054 0.000 0.249 69 N C -1.375 174.139 175.510 0.008 0.000 1.059 69 N CA 1.529 54.580 53.050 0.002 0.000 0.720 69 N CB -0.163 38.327 38.487 0.005 0.000 0.983 69 N HN 0.436 nan 8.380 nan 0.000 0.544 70 K N 0.400 120.802 120.400 0.005 0.000 2.695 70 K HA 0.254 4.606 4.320 0.054 0.000 0.255 70 K C -0.487 176.114 176.600 0.001 0.000 1.016 70 K CA -0.385 55.913 56.287 0.018 0.000 0.928 70 K CB 0.873 33.389 32.500 0.026 0.000 1.235 70 K HN 0.309 nan 8.250 nan 0.000 0.467 71 T N -1.783 112.769 114.554 -0.002 0.000 2.909 71 T HA 0.442 4.824 4.350 0.054 0.000 0.286 71 T C -0.004 174.714 174.700 0.031 0.000 1.002 71 T CA -0.475 61.551 62.100 -0.124 0.000 1.074 71 T CB 0.186 68.939 68.868 -0.191 0.000 0.984 71 T HN 0.615 nan 8.240 nan 0.000 0.495 72 W N 1.270 122.583 121.300 0.023 0.000 4.870 72 W HA -0.106 4.578 4.660 0.040 0.000 0.435 72 W C 0.214 176.750 176.519 0.028 0.000 1.775 72 W CA 0.729 58.081 57.345 0.012 0.000 0.796 72 W CB -1.689 27.765 29.460 -0.010 0.000 2.911 72 W HN 1.007 nan 8.180 nan 0.000 0.999 73 D N -0.459 120.055 120.400 0.191 0.000 2.186 73 D HA 0.031 4.703 4.640 0.054 0.000 0.316 73 D C 0.678 177.048 176.300 0.116 0.000 1.071 73 D CA 0.462 54.542 54.000 0.133 0.000 0.869 73 D CB 0.414 41.264 40.800 0.084 0.000 1.623 73 D HN -0.156 nan 8.370 nan 0.000 0.531 74 K N 0.943 121.438 120.400 0.158 0.000 2.156 74 K HA 0.521 4.874 4.320 0.054 0.000 0.250 74 K C -0.479 176.295 176.600 0.290 0.000 0.955 74 K CA -0.691 55.681 56.287 0.141 0.000 0.855 74 K CB 1.568 34.103 32.500 0.059 0.000 1.101 74 K HN 0.183 nan 8.250 nan 0.000 0.434 75 N N -2.454 116.344 118.700 0.165 0.000 2.312 75 N HA 0.234 5.006 4.740 0.054 0.000 0.296 75 N C 0.905 176.434 175.510 0.030 0.000 1.193 75 N CA -0.918 52.288 53.050 0.260 0.000 0.773 75 N CB 0.672 39.224 38.487 0.109 0.000 1.435 75 N HN 0.103 nan 8.380 nan 0.000 0.484 76 V N -0.649 119.377 119.914 0.186 0.000 2.277 76 V HA -0.382 3.770 4.120 0.054 0.000 0.255 76 V C 1.922 177.860 176.094 -0.261 0.000 1.074 76 V CA 1.844 64.093 62.300 -0.085 0.000 1.058 76 V CB -1.020 30.887 31.823 0.140 0.000 0.656 76 V HN 0.696 nan 8.190 nan 0.000 0.449 77 K N 0.000 120.197 120.400 -0.339 0.000 2.026 77 K HA -0.169 4.184 4.320 0.054 0.000 0.208 77 K C 2.005 178.470 176.600 -0.225 0.000 1.048 77 K CA 1.663 57.682 56.287 -0.446 0.000 0.929 77 K CB -0.562 31.659 32.500 -0.466 0.000 0.713 77 K HN 0.554 nan 8.250 nan 0.000 0.439 78 D N 1.440 121.712 120.400 -0.212 0.000 2.103 78 D HA -0.177 4.495 4.640 0.054 0.000 0.190 78 D C 1.844 177.983 176.300 -0.269 0.000 0.997 78 D CA 1.275 55.160 54.000 -0.191 0.000 0.833 78 D CB -0.351 40.354 40.800 -0.160 0.000 0.961 78 D HN 0.162 nan 8.370 nan 0.000 0.447 79 L N 0.646 121.575 121.223 -0.490 0.000 2.650 79 L HA 0.024 4.396 4.340 0.054 0.000 0.235 79 L C 0.827 177.372 176.870 -0.542 0.000 1.149 79 L CA -0.005 54.391 54.840 -0.740 0.000 0.887 79 L CB -0.730 40.385 42.059 -1.573 0.000 1.021 79 L HN 0.145 nan 8.230 nan 0.000 0.441 80 N N -0.092 118.471 118.700 -0.229 0.000 2.735 80 N HA -0.241 4.531 4.740 0.054 0.000 0.248 80 N C -0.463 175.183 175.510 0.226 0.000 1.083 80 N CA 0.351 53.438 53.050 0.062 0.000 0.703 80 N CB -0.522 37.993 38.487 0.045 0.000 1.005 80 N HN 0.211 nan 8.380 nan 0.000 0.550 81 Y N 1.023 121.311 120.300 -0.020 0.000 2.340 81 Y HA 0.323 4.904 4.550 0.052 0.000 0.327 81 Y C 1.372 177.358 175.900 0.143 0.000 1.321 81 Y CA -0.794 57.288 58.100 -0.030 0.000 1.433 81 Y CB 0.483 38.815 38.460 -0.215 0.000 1.373 81 Y HN 0.194 nan 8.280 nan 0.000 0.538 82 E N 0.221 120.569 120.200 0.248 0.000 2.281 82 E HA 0.756 5.138 4.350 0.054 0.000 0.257 82 E C -1.796 174.913 176.600 0.181 0.000 0.971 82 E CA -0.936 55.587 56.400 0.205 0.000 0.839 82 E CB 1.738 31.482 29.700 0.073 0.000 1.238 82 E HN 0.310 nan 8.360 nan 0.000 0.412 83 L N 0.552 121.855 121.223 0.133 0.000 2.401 83 L HA 0.398 4.770 4.340 0.054 0.000 0.266 83 L C -1.223 175.625 176.870 -0.036 0.000 0.991 83 L CA -0.800 54.079 54.840 0.064 0.000 0.818 83 L CB 1.924 44.038 42.059 0.093 0.000 1.321 83 L HN 0.512 nan 8.230 nan 0.000 0.413 84 L N 3.781 124.954 121.223 -0.084 0.000 2.401 84 L HA 0.638 5.010 4.340 0.054 0.000 0.263 84 L C -0.872 175.886 176.870 -0.185 0.000 1.004 84 L CA -0.088 54.681 54.840 -0.117 0.000 0.881 84 L CB 1.115 43.112 42.059 -0.102 0.000 1.219 84 L HN 0.366 nan 8.230 nan 0.000 0.441 85 I N 4.276 124.730 120.570 -0.193 0.000 2.342 85 I HA 0.503 4.706 4.170 0.054 0.000 0.291 85 I C 0.133 176.250 176.117 -0.000 0.000 1.010 85 I CA -0.643 60.544 61.300 -0.189 0.000 1.308 85 I CB 1.062 38.854 38.000 -0.348 0.000 1.400 85 I HN 0.382 nan 8.210 nan 0.000 0.488 86 V N 5.119 125.025 119.914 -0.014 0.000 2.483 86 V HA 0.368 4.521 4.120 0.054 0.000 0.297 86 V C 0.358 176.546 176.094 0.157 0.000 1.027 86 V CA -0.666 61.681 62.300 0.079 0.000 0.855 86 V CB 2.273 34.080 31.823 -0.028 0.000 0.995 86 V HN 1.042 nan 8.190 nan 0.000 0.424 87 S N 4.920 120.708 115.700 0.148 0.000 2.516 87 S HA 0.366 4.869 4.470 0.054 0.000 0.282 87 S C -0.287 174.323 174.600 0.017 0.000 1.286 87 S CA -0.422 57.845 58.200 0.111 0.000 1.066 87 S CB 0.615 63.780 63.200 -0.059 0.000 0.884 87 S HN 0.746 nan 8.310 nan 0.000 0.491 88 Q N 2.231 122.076 119.800 0.076 0.000 2.786 88 Q HA 0.193 4.565 4.340 0.054 0.000 0.240 88 Q C 0.068 176.032 176.000 -0.060 0.000 0.928 88 Q CA -0.410 55.370 55.803 -0.038 0.000 0.721 88 Q CB 0.846 29.581 28.738 -0.005 0.000 1.318 88 Q HN 0.952 nan 8.270 nan 0.000 0.474 89 F N 0.666 120.580 119.950 -0.061 0.000 2.161 89 F HA -0.212 4.358 4.527 0.072 0.000 0.300 89 F C 2.052 177.829 175.800 -0.039 0.000 1.089 89 F CA 1.741 59.736 58.000 -0.007 0.000 1.282 89 F CB -1.006 37.937 39.000 -0.096 0.000 1.010 89 F HN 0.376 nan 8.300 nan 0.000 0.485 90 T N -0.865 113.061 114.554 -1.047 0.000 2.848 90 T HA -0.267 4.115 4.350 0.054 0.000 0.269 90 T C 1.737 176.340 174.700 -0.162 0.000 1.081 90 T CA 1.407 63.086 62.100 -0.703 0.000 1.125 90 T CB -1.034 67.374 68.868 -0.768 0.000 0.848 90 T HN 0.372 nan 8.240 nan 0.000 0.503 91 L N -0.468 120.661 121.223 -0.157 0.000 2.353 91 L HA 0.236 4.608 4.340 0.054 0.000 0.220 91 L C 0.896 177.685 176.870 -0.136 0.000 1.133 91 L CA 1.214 55.965 54.840 -0.148 0.000 0.798 91 L CB -0.668 41.265 42.059 -0.210 0.000 0.922 91 L HN 0.280 nan 8.230 nan 0.000 0.445 92 F N -0.778 119.268 119.950 0.159 0.000 2.837 92 F HA 0.415 4.991 4.527 0.081 0.000 0.298 92 F C 1.298 177.287 175.800 0.315 0.000 1.161 92 F CA -0.810 57.327 58.000 0.229 0.000 1.353 92 F CB -0.300 38.844 39.000 0.240 0.000 0.951 92 F HN -0.077 nan 8.300 nan 0.000 0.508 93 G N 0.920 109.987 108.800 0.445 0.000 2.530 93 G HA2 0.047 4.040 3.960 0.054 0.000 0.313 93 G HA3 0.047 4.040 3.960 0.054 0.000 0.313 93 G C -0.052 174.964 174.900 0.194 0.000 0.971 93 G CA -0.439 44.944 45.100 0.471 0.000 1.237 93 G HN 0.171 nan 8.290 nan 0.000 0.446 94 N N 1.535 120.307 118.700 0.120 0.000 2.447 94 N HA 0.084 4.856 4.740 0.054 0.000 0.263 94 N C 1.151 176.653 175.510 -0.012 0.000 1.226 94 N CA 0.398 53.482 53.050 0.057 0.000 0.906 94 N CB 0.845 39.350 38.487 0.030 0.000 1.060 94 N HN 0.306 nan 8.380 nan 0.000 0.468 95 T N 0.330 114.886 114.554 0.003 0.000 3.170 95 T HA 0.217 4.599 4.350 0.054 0.000 0.288 95 T C 1.019 175.707 174.700 -0.019 0.000 0.992 95 T CA -0.340 61.749 62.100 -0.019 0.000 0.909 95 T CB 0.123 68.985 68.868 -0.010 0.000 1.133 95 T HN 0.399 nan 8.240 nan 0.000 0.530 96 K N 1.579 121.972 120.400 -0.012 0.000 2.076 96 K HA 0.142 4.494 4.320 0.054 0.000 0.204 96 K C 2.047 178.636 176.600 -0.018 0.000 1.051 96 K CA 0.674 56.954 56.287 -0.011 0.000 0.949 96 K CB -0.013 32.487 32.500 -0.001 0.000 0.726 96 K HN 0.054 nan 8.250 nan 0.000 0.443 97 K N 0.777 121.162 120.400 -0.025 0.000 1.974 97 K HA -0.094 4.258 4.320 0.054 0.000 0.226 97 K C 1.000 177.579 176.600 -0.035 0.000 1.039 97 K CA 1.929 58.198 56.287 -0.031 0.000 1.022 97 K CB -0.849 31.625 32.500 -0.044 0.000 0.746 97 K HN 0.231 nan 8.250 nan 0.000 0.445 98 G N -1.744 107.026 108.800 -0.049 0.000 3.075 98 G HA2 0.184 4.177 3.960 0.054 0.000 0.253 98 G HA3 0.184 4.177 3.960 0.054 0.000 0.253 98 G C -0.253 174.620 174.900 -0.046 0.000 1.353 98 G CA -0.473 44.600 45.100 -0.045 0.000 1.051 98 G HN 0.347 nan 8.290 nan 0.000 0.553 99 N N -0.570 118.106 118.700 -0.040 0.000 2.398 99 N HA 0.027 4.799 4.740 0.054 0.000 0.188 99 N C 0.069 175.555 175.510 -0.041 0.000 1.122 99 N CA 0.342 53.371 53.050 -0.034 0.000 0.866 99 N CB 0.578 39.051 38.487 -0.025 0.000 0.970 99 N HN 0.375 nan 8.380 nan 0.000 0.462 100 K N 2.202 122.564 120.400 -0.063 0.000 2.464 100 K HA 0.251 4.604 4.320 0.054 0.000 0.252 100 K C -2.505 173.996 176.600 -0.165 0.000 1.000 100 K CA -1.628 54.609 56.287 -0.083 0.000 0.951 100 K CB 1.258 33.716 32.500 -0.070 0.000 1.183 100 K HN -0.133 nan 8.250 nan 0.000 0.445 101 P HA -0.046 nan 4.420 nan 0.000 0.260 101 P C -1.217 175.574 177.300 -0.848 0.000 1.185 101 P CA 0.082 62.971 63.100 -0.351 0.000 0.763 101 P CB 0.447 32.068 31.700 -0.131 0.000 0.776 102 D N 1.472 121.449 120.400 -0.705 0.000 2.256 102 D HA 0.278 4.951 4.640 0.054 0.000 0.240 102 D C -0.459 175.425 176.300 -0.694 0.000 1.062 102 D CA -0.816 52.637 54.000 -0.913 0.000 0.832 102 D CB 0.338 40.720 40.800 -0.697 0.000 1.135 102 D HN 0.144 nan 8.370 nan 0.000 0.484 103 F N 0.054 119.941 119.950 -0.104 0.000 2.713 103 F HA 0.209 4.768 4.527 0.053 0.000 0.294 103 F C 0.634 176.507 175.800 0.122 0.000 1.152 103 F CA -0.742 57.321 58.000 0.106 0.000 1.385 103 F CB -0.707 38.458 39.000 0.275 0.000 0.981 103 F HN 0.536 nan 8.300 nan 0.000 0.514 104 H N 0.764 119.879 119.070 0.075 0.000 3.109 104 H HA 0.202 4.792 4.556 0.055 0.000 0.298 104 H C 0.947 176.266 175.328 -0.014 0.000 1.248 104 H CA 0.001 56.061 56.048 0.019 0.000 1.204 104 H CB 0.191 29.944 29.762 -0.016 0.000 1.367 104 H HN 0.288 nan 8.280 nan 0.000 0.592 105 L N -0.274 120.999 121.223 0.083 0.000 3.826 105 L HA 0.401 4.773 4.340 0.054 0.000 0.362 105 L C -0.265 176.419 176.870 -0.309 0.000 1.235 105 L CA 0.060 54.841 54.840 -0.098 0.000 1.207 105 L CB 0.628 42.669 42.059 -0.031 0.000 1.518 105 L HN 0.116 nan 8.230 nan 0.000 0.628 106 A N 0.832 123.590 122.820 -0.103 0.000 2.318 106 A HA 0.514 4.866 4.320 0.054 0.000 0.317 106 A C -0.168 177.369 177.584 -0.079 0.000 1.159 106 A CA -0.566 51.408 52.037 -0.106 0.000 0.799 106 A CB 0.809 19.957 19.000 0.247 0.000 1.194 106 A HN 0.150 nan 8.150 nan 0.000 0.479 107 K N 1.862 122.186 120.400 -0.127 0.000 2.561 107 K HA -0.050 4.302 4.320 0.054 0.000 0.280 107 K C 0.372 176.972 176.600 0.001 0.000 0.975 107 K CA 0.163 56.408 56.287 -0.069 0.000 1.024 107 K CB 0.454 32.911 32.500 -0.073 0.000 0.883 107 K HN 0.818 nan 8.250 nan 0.000 0.496 108 E N 5.044 125.243 120.200 -0.002 0.000 2.414 108 E HA -0.031 4.352 4.350 0.054 0.000 0.263 108 E C -1.899 174.739 176.600 0.064 0.000 1.000 108 E CA -1.414 54.992 56.400 0.011 0.000 0.914 108 E CB 0.834 30.535 29.700 0.002 0.000 0.948 108 E HN 0.417 nan 8.360 nan 0.000 0.444 109 P HA -0.282 nan 4.420 nan 0.000 0.225 109 P C 0.735 178.148 177.300 0.187 0.000 1.154 109 P CA 1.952 65.168 63.100 0.195 0.000 0.933 109 P CB 0.199 31.967 31.700 0.114 0.000 0.790 110 N N -1.839 116.909 118.700 0.080 0.000 2.197 110 N HA -0.104 4.669 4.740 0.054 0.000 0.184 110 N C 1.724 177.249 175.510 0.025 0.000 1.030 110 N CA 0.630 53.692 53.050 0.020 0.000 0.851 110 N CB -0.790 37.708 38.487 0.019 0.000 1.003 110 N HN 0.116 nan 8.380 nan 0.000 0.430 111 E N 1.646 121.874 120.200 0.047 0.000 2.108 111 E HA -0.185 4.198 4.350 0.054 0.000 0.203 111 E C 1.583 178.247 176.600 0.106 0.000 1.022 111 E CA 1.307 57.747 56.400 0.067 0.000 0.823 111 E CB -0.075 29.656 29.700 0.053 0.000 0.744 111 E HN 0.313 nan 8.360 nan 0.000 0.456 112 A N 0.423 123.306 122.820 0.105 0.000 2.016 112 A HA -0.073 4.279 4.320 0.054 0.000 0.217 112 A C 2.141 179.801 177.584 0.128 0.000 1.162 112 A CA 0.878 53.011 52.037 0.160 0.000 0.662 112 A CB -0.381 18.742 19.000 0.205 0.000 0.812 112 A HN 0.300 nan 8.150 nan 0.000 0.450 113 L N 0.447 121.593 121.223 -0.127 0.000 2.017 113 L HA -0.144 4.229 4.340 0.054 0.000 0.208 113 L C 2.392 179.158 176.870 -0.175 0.000 1.073 113 L CA 2.148 56.613 54.840 -0.626 0.000 0.745 113 L CB -0.708 40.914 42.059 -0.728 0.000 0.894 113 L HN 0.273 nan 8.230 nan 0.000 0.432 114 I N -0.992 119.568 120.570 -0.016 0.000 2.315 114 I HA -0.226 3.977 4.170 0.054 0.000 0.248 114 I C 2.448 178.672 176.117 0.180 0.000 1.117 114 I CA 1.230 62.567 61.300 0.061 0.000 1.404 114 I CB -1.777 36.252 38.000 0.048 0.000 1.071 114 I HN 0.487 nan 8.210 nan 0.000 0.419 115 F N 0.605 120.620 119.950 0.109 0.000 2.216 115 F HA -0.216 4.342 4.527 0.052 0.000 0.300 115 F C 2.329 178.283 175.800 0.258 0.000 1.085 115 F CA 1.569 59.689 58.000 0.200 0.000 1.326 115 F CB -0.653 38.479 39.000 0.220 0.000 1.027 115 F HN 0.273 nan 8.300 nan 0.000 0.497 116 Y N 0.993 121.526 120.300 0.388 0.000 2.263 116 Y HA -0.173 4.405 4.550 0.047 0.000 0.292 116 Y C 2.137 178.145 175.900 0.179 0.000 1.130 116 Y CA 1.881 60.166 58.100 0.308 0.000 1.179 116 Y CB -0.608 37.995 38.460 0.239 0.000 0.998 116 Y HN 0.002 nan 8.280 nan 0.000 0.532 117 N N 0.787 119.599 118.700 0.188 0.000 2.106 117 N HA -0.180 4.593 4.740 0.054 0.000 0.188 117 N C 1.802 177.322 175.510 0.017 0.000 1.029 117 N CA 1.418 54.497 53.050 0.050 0.000 0.848 117 N CB -0.506 38.026 38.487 0.074 0.000 1.007 117 N HN 0.366 nan 8.380 nan 0.000 0.423 118 K N 1.074 121.503 120.400 0.048 0.000 2.113 118 K HA -0.105 4.247 4.320 0.054 0.000 0.208 118 K C 2.062 178.804 176.600 0.236 0.000 1.047 118 K CA 0.962 57.278 56.287 0.047 0.000 0.928 118 K CB 0.005 32.450 32.500 -0.091 0.000 0.716 118 K HN -0.026 nan 8.250 nan 0.000 0.446 119 I N 0.322 121.007 120.570 0.191 0.000 2.133 119 I HA -0.215 3.988 4.170 0.054 0.000 0.238 119 I C 2.449 178.716 176.117 0.250 0.000 1.074 119 I CA 1.044 62.475 61.300 0.219 0.000 1.342 119 I CB -0.861 37.247 38.000 0.179 0.000 1.053 119 I HN 0.180 nan 8.210 nan 0.000 0.404 120 I N 0.105 120.660 120.570 -0.024 0.000 2.657 120 I HA -0.222 3.980 4.170 0.054 0.000 0.261 120 I C 2.267 178.425 176.117 0.068 0.000 1.212 120 I CA 1.307 62.554 61.300 -0.087 0.000 1.453 120 I CB -1.516 36.289 38.000 -0.324 0.000 1.092 120 I HN 0.490 nan 8.210 nan 0.000 0.452 121 D N -0.069 120.388 120.400 0.095 0.000 2.144 121 D HA -0.154 4.518 4.640 0.054 0.000 0.207 121 D C 2.246 178.631 176.300 0.142 0.000 0.970 121 D CA 1.292 55.348 54.000 0.092 0.000 0.853 121 D CB 0.002 40.838 40.800 0.059 0.000 1.007 121 D HN 0.441 nan 8.370 nan 0.000 0.469 122 E N 0.149 120.471 120.200 0.204 0.000 2.118 122 E HA -0.174 4.208 4.350 0.054 0.000 0.195 122 E C 2.011 178.679 176.600 0.114 0.000 0.992 122 E CA 1.007 57.516 56.400 0.182 0.000 0.804 122 E CB -0.488 29.364 29.700 0.253 0.000 0.741 122 E HN 0.220 nan 8.360 nan 0.000 0.458 123 F N 0.970 120.944 119.950 0.039 0.000 2.069 123 F HA -0.146 4.413 4.527 0.053 0.000 0.298 123 F C 2.191 178.036 175.800 0.075 0.000 1.113 123 F CA 1.769 59.796 58.000 0.045 0.000 1.214 123 F CB -0.144 38.868 39.000 0.020 0.000 0.978 123 F HN -0.014 nan 8.300 nan 0.000 0.474 124 K N -0.001 120.547 120.400 0.246 0.000 2.152 124 K HA -0.240 4.113 4.320 0.054 0.000 0.206 124 K C 2.050 178.708 176.600 0.096 0.000 1.048 124 K CA 1.505 57.867 56.287 0.126 0.000 0.933 124 K CB -0.235 32.305 32.500 0.067 0.000 0.721 124 K HN 0.247 nan 8.250 nan 0.000 0.447 125 K N 1.484 121.942 120.400 0.097 0.000 2.007 125 K HA -0.124 4.229 4.320 0.054 0.000 0.206 125 K C 1.885 178.529 176.600 0.073 0.000 1.047 125 K CA 1.146 57.474 56.287 0.069 0.000 0.937 125 K CB 0.092 32.631 32.500 0.064 0.000 0.718 125 K HN 0.058 nan 8.250 nan 0.000 0.438 126 Q N -1.013 118.822 119.800 0.060 0.000 2.561 126 Q HA -0.146 4.227 4.340 0.054 0.000 0.217 126 Q C 0.278 176.353 176.000 0.124 0.000 0.980 126 Q CA 0.884 56.704 55.803 0.028 0.000 0.927 126 Q CB 0.193 28.874 28.738 -0.095 0.000 0.980 126 Q HN 0.389 nan 8.270 nan 0.000 0.525 127 Y N -1.138 119.163 120.300 0.002 0.000 2.438 127 Y HA 0.236 4.817 4.550 0.052 0.000 0.090 127 Y C -1.244 174.671 175.900 0.024 0.000 0.963 127 Y CA -0.276 57.834 58.100 0.017 0.000 1.803 127 Y CB 0.561 39.050 38.460 0.049 0.000 1.117 127 Y HN 0.014 nan 8.280 nan 0.000 0.195 128 N N 1.001 119.601 118.700 -0.167 0.000 2.718 128 N HA 0.152 4.924 4.740 0.054 0.000 0.260 128 N C -0.859 174.513 175.510 -0.230 0.000 1.089 128 N CA 0.359 53.248 53.050 -0.269 0.000 1.021 128 N CB 0.822 39.045 38.487 -0.440 0.000 1.618 128 N HN 0.441 nan 8.380 nan 0.000 0.554 129 D N 1.341 121.682 120.400 -0.099 0.000 2.271 129 D HA -0.198 4.475 4.640 0.054 0.000 0.207 129 D C 0.844 177.093 176.300 -0.085 0.000 0.983 129 D CA 1.197 55.160 54.000 -0.062 0.000 0.878 129 D CB 0.184 40.967 40.800 -0.029 0.000 0.920 129 D HN 0.630 nan 8.370 nan 0.000 0.479 130 D N -0.513 119.815 120.400 -0.121 0.000 2.317 130 D HA -0.070 4.603 4.640 0.054 0.000 0.211 130 D C 1.245 177.471 176.300 -0.125 0.000 0.966 130 D CA 0.667 54.606 54.000 -0.102 0.000 0.876 130 D CB 0.120 40.863 40.800 -0.094 0.000 0.927 130 D HN -0.045 nan 8.370 nan 0.000 0.519 131 K N -0.312 119.957 120.400 -0.218 0.000 2.404 131 K HA 0.181 4.533 4.320 0.054 0.000 0.194 131 K C -0.243 176.320 176.600 -0.062 0.000 1.023 131 K CA -0.077 56.085 56.287 -0.207 0.000 1.094 131 K CB 0.861 33.004 32.500 -0.595 0.000 0.841 131 K HN 0.096 nan 8.250 nan 0.000 0.523 132 I N 1.785 122.324 120.570 -0.051 0.000 2.433 132 I HA 0.329 4.531 4.170 0.054 0.000 0.292 132 I C -0.363 175.732 176.117 -0.036 0.000 1.001 132 I CA -0.959 60.333 61.300 -0.015 0.000 1.119 132 I CB 1.794 39.803 38.000 0.015 0.000 1.289 132 I HN -0.040 nan 8.210 nan 0.000 0.438 133 K N 4.725 125.095 120.400 -0.049 0.000 2.443 133 K HA 0.789 5.141 4.320 0.054 0.000 0.251 133 K C -0.542 176.040 176.600 -0.030 0.000 0.972 133 K CA -0.368 55.899 56.287 -0.034 0.000 0.833 133 K CB 2.586 35.069 32.500 -0.028 0.000 1.317 133 K HN 0.588 nan 8.250 nan 0.000 0.441 134 I N -3.143 117.437 120.570 0.017 0.000 3.660 134 I HA 0.880 5.082 4.170 0.054 0.000 0.287 134 I C 0.272 176.434 176.117 0.074 0.000 1.142 134 I CA -0.509 60.841 61.300 0.083 0.000 1.121 134 I CB 0.868 38.980 38.000 0.187 0.000 1.373 134 I HN 0.790 nan 8.210 nan 0.000 0.473 135 G N -0.568 108.301 108.800 0.115 0.000 3.214 135 G HA2 0.601 4.593 3.960 0.054 0.000 0.188 135 G HA3 0.601 4.593 3.960 0.054 0.000 0.188 135 G C -1.090 173.855 174.900 0.076 0.000 1.126 135 G CA -0.512 44.624 45.100 0.060 0.000 0.796 135 G HN 0.915 nan 8.290 nan 0.000 0.631 136 K N 0.492 120.918 120.400 0.043 0.000 2.473 136 K HA 0.401 4.753 4.320 0.054 0.000 0.246 136 K C -1.055 175.580 176.600 0.057 0.000 1.011 136 K CA -0.752 55.572 56.287 0.061 0.000 0.984 136 K CB 0.670 33.191 32.500 0.036 0.000 1.250 136 K HN 0.260 nan 8.250 nan 0.000 0.454 137 F N 3.252 123.150 119.950 -0.086 0.000 2.580 137 F HA 0.002 4.563 4.527 0.056 0.000 0.398 137 F C 1.383 177.146 175.800 -0.062 0.000 1.023 137 F CA 2.337 60.248 58.000 -0.148 0.000 1.188 137 F CB 0.378 39.257 39.000 -0.202 0.000 1.005 137 F HN 0.931 nan 8.300 nan 0.000 0.546 138 G N 3.629 112.119 108.800 -0.518 0.000 2.184 138 G HA2 -0.320 3.672 3.960 0.054 0.000 0.264 138 G HA3 -0.320 3.672 3.960 0.054 0.000 0.264 138 G C 0.117 174.975 174.900 -0.069 0.000 0.975 138 G CA 0.211 45.142 45.100 -0.282 0.000 0.642 138 G HN 0.715 nan 8.290 nan 0.000 0.536 139 N N -0.872 117.808 118.700 -0.034 0.000 2.459 139 N HA 0.463 5.236 4.740 0.054 0.000 0.288 139 N C -0.696 174.852 175.510 0.063 0.000 1.186 139 N CA -0.702 52.367 53.050 0.033 0.000 0.917 139 N CB 1.137 39.645 38.487 0.035 0.000 1.219 139 N HN 0.134 nan 8.380 nan 0.000 0.525 140 Y N 1.691 121.984 120.300 -0.012 0.000 2.465 140 Y HA 0.240 4.820 4.550 0.051 0.000 0.331 140 Y C -0.583 175.314 175.900 -0.005 0.000 1.102 140 Y CA 0.134 58.227 58.100 -0.010 0.000 1.358 140 Y CB 0.208 38.666 38.460 -0.003 0.000 1.213 140 Y HN 0.349 nan 8.280 nan 0.000 0.525 141 M N 4.901 124.182 119.600 -0.532 0.000 2.662 141 M HA 0.301 4.813 4.480 0.054 0.000 0.310 141 M C -1.125 174.789 176.300 -0.643 0.000 1.204 141 M CA -0.964 54.028 55.300 -0.514 0.000 0.891 141 M CB 2.117 34.599 32.600 -0.196 0.000 1.732 141 M HN 0.608 nan 8.290 nan 0.000 0.467 142 N N 1.061 119.513 118.700 -0.414 0.000 2.524 142 N HA 0.526 5.298 4.740 0.054 0.000 0.261 142 N C -1.938 173.509 175.510 -0.105 0.000 0.998 142 N CA -0.260 52.644 53.050 -0.243 0.000 0.915 142 N CB 1.037 39.406 38.487 -0.197 0.000 1.187 142 N HN 0.421 nan 8.380 nan 0.000 0.507 143 I N 1.489 122.035 120.570 -0.039 0.000 2.330 143 I HA 0.351 4.553 4.170 0.054 0.000 0.289 143 I C -0.305 175.829 176.117 0.027 0.000 1.001 143 I CA -1.139 60.165 61.300 0.008 0.000 1.193 143 I CB 0.954 38.995 38.000 0.067 0.000 1.345 143 I HN 0.458 nan 8.210 nan 0.000 0.461 144 D N 4.132 124.540 120.400 0.013 0.000 2.456 144 D HA 0.268 4.940 4.640 0.054 0.000 0.219 144 D C -0.270 176.045 176.300 0.025 0.000 1.126 144 D CA 0.208 54.219 54.000 0.018 0.000 0.890 144 D CB 1.924 42.728 40.800 0.006 0.000 1.025 144 D HN 0.409 nan 8.370 nan 0.000 0.511 145 V N 2.521 122.462 119.914 0.046 0.000 2.472 145 V HA 0.328 4.480 4.120 0.054 0.000 0.290 145 V C -0.094 176.025 176.094 0.041 0.000 1.037 145 V CA -0.195 62.135 62.300 0.050 0.000 0.908 145 V CB 1.848 33.728 31.823 0.096 0.000 0.985 145 V HN 0.383 nan 8.190 nan 0.000 0.454 146 T N 6.706 121.278 114.554 0.031 0.000 2.910 146 T HA 0.340 4.722 4.350 0.054 0.000 0.323 146 T C -0.063 174.658 174.700 0.035 0.000 1.091 146 T CA -0.356 61.760 62.100 0.026 0.000 0.960 146 T CB -0.526 68.350 68.868 0.014 0.000 1.024 146 T HN 0.721 nan 8.240 nan 0.000 0.509 147 N N 3.557 122.281 118.700 0.040 0.000 2.431 147 N HA 0.027 4.800 4.740 0.054 0.000 0.265 147 N C -0.343 175.186 175.510 0.033 0.000 1.184 147 N CA -0.068 53.008 53.050 0.043 0.000 0.943 147 N CB 0.870 39.383 38.487 0.045 0.000 1.080 147 N HN 0.573 nan 8.380 nan 0.000 0.477 148 D N 2.015 122.438 120.400 0.038 0.000 2.441 148 D HA 0.417 5.089 4.640 0.054 0.000 0.221 148 D C 0.953 177.258 176.300 0.009 0.000 1.156 148 D CA -0.052 53.968 54.000 0.035 0.000 0.896 148 D CB 0.021 40.864 40.800 0.072 0.000 1.028 148 D HN 0.714 nan 8.370 nan 0.000 0.509 149 G N 4.309 113.112 108.800 0.004 0.000 2.169 149 G HA2 -0.098 3.894 3.960 0.054 0.000 0.173 149 G HA3 -0.098 3.894 3.960 0.054 0.000 0.173 149 G C -1.920 172.981 174.900 0.002 0.000 2.429 149 G CA -0.126 44.968 45.100 -0.011 0.000 1.467 149 G HN 0.628 nan 8.290 nan 0.000 0.454 150 P HA 0.739 nan 4.420 nan 0.000 0.278 150 P C -1.194 176.117 177.300 0.018 0.000 1.266 150 P CA -0.374 62.734 63.100 0.015 0.000 0.807 150 P CB 2.034 33.748 31.700 0.023 0.000 1.094 151 V N 0.072 119.994 119.914 0.014 0.000 2.532 151 V HA 0.352 4.504 4.120 0.054 0.000 0.294 151 V C -0.351 175.763 176.094 0.034 0.000 1.036 151 V CA -0.369 61.947 62.300 0.028 0.000 0.876 151 V CB 1.436 33.238 31.823 -0.035 0.000 1.012 151 V HN 0.691 nan 8.190 nan 0.000 0.432 152 T N 4.398 118.986 114.554 0.056 0.000 2.848 152 T HA 0.741 5.123 4.350 0.054 0.000 0.285 152 T C -0.401 174.343 174.700 0.073 0.000 0.995 152 T CA -0.338 61.802 62.100 0.067 0.000 0.970 152 T CB 1.812 70.721 68.868 0.067 0.000 0.976 152 T HN 0.372 nan 8.240 nan 0.000 0.441 153 I N 2.760 123.379 120.570 0.082 0.000 2.740 153 I HA 0.678 4.880 4.170 0.054 0.000 0.303 153 I C -0.981 175.228 176.117 0.153 0.000 1.044 153 I CA -1.243 60.109 61.300 0.087 0.000 1.064 153 I CB 1.605 39.630 38.000 0.041 0.000 1.249 153 I HN 0.855 nan 8.210 nan 0.000 0.433 154 Y N 3.131 123.437 120.300 0.010 0.000 2.512 154 Y HA 0.839 5.394 4.550 0.009 0.000 0.348 154 Y C -0.888 175.024 175.900 0.019 0.000 0.990 154 Y CA -0.687 57.422 58.100 0.014 0.000 1.033 154 Y CB 1.982 40.443 38.460 0.001 0.000 1.259 154 Y HN 0.527 nan 8.280 nan 0.000 0.461 155 I N 3.538 123.773 120.570 -0.559 0.000 2.752 155 I HA 0.320 4.523 4.170 0.054 0.000 0.295 155 I C -1.562 174.216 176.117 -0.564 0.000 1.219 155 I CA -1.028 60.077 61.300 -0.325 0.000 1.030 155 I CB 1.881 39.827 38.000 -0.091 0.000 1.259 155 I HN 0.717 nan 8.210 nan 0.000 0.423 156 D N 2.449 122.700 120.400 -0.249 0.000 2.420 156 D HA 0.224 4.896 4.640 0.054 0.000 0.255 156 D C 1.283 177.502 176.300 -0.135 0.000 1.185 156 D CA 0.025 53.916 54.000 -0.181 0.000 0.904 156 D CB 1.958 42.783 40.800 0.042 0.000 1.102 156 D HN 0.839 nan 8.370 nan 0.000 0.534 157 T N 0.508 114.929 114.554 -0.222 0.000 3.093 157 T HA -0.192 4.191 4.350 0.054 0.000 0.270 157 T C 0.950 175.509 174.700 -0.235 0.000 1.170 157 T CA 1.003 62.912 62.100 -0.319 0.000 1.072 157 T CB -0.266 68.410 68.868 -0.320 0.000 0.863 157 T HN 0.339 nan 8.240 nan 0.000 0.562 158 H N 0.752 119.762 119.070 -0.101 0.000 2.519 158 H HA 0.400 4.990 4.556 0.057 0.000 0.289 158 H C -0.224 175.066 175.328 -0.063 0.000 1.040 158 H CA -0.729 55.265 56.048 -0.090 0.000 1.165 158 H CB 0.078 29.786 29.762 -0.089 0.000 1.462 158 H HN 0.540 nan 8.280 nan 0.000 0.555 159 D N 0.000 120.417 120.400 0.028 0.000 6.856 159 D HA 0.000 4.672 4.640 0.054 0.000 0.175 159 D CA 0.000 54.005 54.000 0.008 0.000 0.868 159 D CB 0.000 40.812 40.800 0.019 0.000 0.688 159 D HN 0.000 nan 8.370 nan 0.000 0.683