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 1zcl_1_B DATA FIRST_RESID 9 DATA SEQUENCE PVEVTYKNMR FLITHNPTNA TLNKFIEELK KYGVTTIVRV CEATYDTTLV DATA SEQUENCE EKEGIHVLDW PFDDGAPPSN QIVDDWLSLV KIKFREEPGC CIAVHSVAGL DATA SEQUENCE GRAPVLVALA LIEGGMKYED AVQFIRQKRR GAFNSKQLLY LEKYRPKMRL DATA SEQUENCE RF 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 9 P HA 0.000 nan 4.420 nan 0.000 0.216 9 P C 0.000 177.264 177.300 -0.060 0.000 1.155 9 P CA 0.000 63.057 63.100 -0.072 0.000 0.800 9 P CB 0.000 31.709 31.700 0.014 0.000 0.726 10 V N -1.604 118.257 119.914 -0.089 0.000 3.302 10 V HA 1.019 5.139 4.120 -0.000 0.000 0.304 10 V C -0.596 175.409 176.094 -0.148 0.000 1.209 10 V CA -0.621 61.627 62.300 -0.087 0.000 1.032 10 V CB 2.336 34.130 31.823 -0.047 0.000 1.219 10 V HN 0.550 nan 8.190 nan 0.000 0.469 11 E N -0.201 119.930 120.200 -0.114 0.000 2.378 11 E HA 0.623 4.973 4.350 -0.000 0.000 0.283 11 E C -2.100 174.458 176.600 -0.070 0.000 0.979 11 E CA -0.820 55.522 56.400 -0.097 0.000 0.795 11 E CB 2.247 31.848 29.700 -0.165 0.000 1.221 11 E HN 0.887 nan 8.360 nan 0.000 0.428 12 V N 2.106 122.011 119.914 -0.014 0.000 2.604 12 V HA 0.767 4.887 4.120 -0.000 0.000 0.305 12 V C -0.939 175.205 176.094 0.084 0.000 1.043 12 V CA 0.448 62.685 62.300 -0.105 0.000 0.888 12 V CB 1.845 33.552 31.823 -0.193 0.000 0.995 12 V HN 0.911 nan 8.190 nan 0.000 0.429 13 T N 4.292 118.897 114.554 0.085 0.000 2.893 13 T HA 0.660 5.010 4.350 -0.000 0.000 0.293 13 T C -1.388 173.517 174.700 0.340 0.000 1.027 13 T CA -0.498 61.690 62.100 0.147 0.000 0.988 13 T CB 1.547 70.463 68.868 0.080 0.000 1.043 13 T HN 0.897 nan 8.240 nan 0.000 0.461 14 Y N 2.515 122.869 120.300 0.090 0.000 2.399 14 Y HA 0.407 4.957 4.550 -0.000 0.000 0.327 14 Y C 0.552 176.410 175.900 -0.071 0.000 1.111 14 Y CA -1.127 57.035 58.100 0.104 0.000 1.047 14 Y CB 1.311 39.912 38.460 0.234 0.000 1.259 14 Y HN 1.089 nan 8.280 nan 0.000 0.434 15 K N 1.117 121.357 120.400 -0.267 0.000 1.673 15 K HA -0.366 3.954 4.320 -0.000 0.000 0.127 15 K C 0.658 177.104 176.600 -0.257 0.000 1.035 15 K CA 2.127 58.137 56.287 -0.462 0.000 0.314 15 K CB -1.025 30.871 32.500 -1.006 0.000 0.670 15 K HN 0.873 nan 8.250 nan 0.000 0.842 16 N N 1.955 120.517 118.700 -0.230 0.000 2.336 16 N HA 0.010 4.750 4.740 -0.000 0.000 0.189 16 N C 0.163 175.321 175.510 -0.587 0.000 1.113 16 N CA 0.639 53.562 53.050 -0.211 0.000 0.858 16 N CB 0.052 38.519 38.487 -0.035 0.000 0.970 16 N HN 0.324 nan 8.380 nan 0.000 0.471 17 M N 0.520 119.682 119.600 -0.730 0.000 2.318 17 M HA 0.348 4.828 4.480 -0.000 0.000 0.347 17 M C -0.089 175.693 176.300 -0.864 0.000 1.175 17 M CA -0.466 53.950 55.300 -1.474 0.000 1.075 17 M CB 1.990 34.057 32.600 -0.887 0.000 1.614 17 M HN -0.086 nan 8.290 nan 0.000 0.456 18 R N 2.712 122.701 120.500 -0.852 0.000 2.539 18 R HA 0.546 4.886 4.340 -0.000 0.000 0.295 18 R C -2.019 174.145 176.300 -0.227 0.000 1.138 18 R CA -0.233 55.695 56.100 -0.285 0.000 0.936 18 R CB 1.049 31.325 30.300 -0.041 0.000 1.182 18 R HN 0.615 nan 8.270 nan 0.000 0.459 19 F N 3.209 123.292 119.950 0.223 0.000 2.509 19 F HA 0.597 5.124 4.527 -0.000 0.000 0.334 19 F C -0.170 175.667 175.800 0.062 0.000 1.060 19 F CA -1.095 57.038 58.000 0.223 0.000 0.997 19 F CB 1.457 40.620 39.000 0.272 0.000 1.271 19 F HN 0.276 nan 8.300 nan 0.000 0.488 20 L N 2.461 123.831 121.223 0.245 0.000 2.470 20 L HA 0.568 4.908 4.340 -0.000 0.000 0.268 20 L C -1.611 175.287 176.870 0.047 0.000 0.964 20 L CA -0.633 54.219 54.840 0.020 0.000 0.839 20 L CB 1.179 43.166 42.059 -0.119 0.000 1.276 20 L HN 0.361 nan 8.230 nan 0.000 0.403 21 I N 3.239 123.799 120.570 -0.017 0.000 2.498 21 I HA 0.678 4.848 4.170 -0.000 0.000 0.301 21 I C 0.471 176.530 176.117 -0.097 0.000 0.984 21 I CA -0.210 61.080 61.300 -0.016 0.000 1.204 21 I CB 1.444 39.428 38.000 -0.026 0.000 1.362 21 I HN 0.750 nan 8.210 nan 0.000 0.471 22 T N 1.453 115.953 114.554 -0.089 0.000 2.681 22 T HA 0.570 4.920 4.350 -0.000 0.000 0.296 22 T C -0.936 173.560 174.700 -0.340 0.000 1.157 22 T CA -0.801 61.099 62.100 -0.333 0.000 1.025 22 T CB 2.161 70.984 68.868 -0.075 0.000 1.441 22 T HN 0.515 nan 8.240 nan 0.000 0.504 23 H N 0.391 119.410 119.070 -0.084 0.000 2.547 23 H HA 0.483 5.039 4.556 -0.000 0.000 0.342 23 H C -0.265 174.880 175.328 -0.305 0.000 1.048 23 H CA -1.077 54.889 56.048 -0.137 0.000 1.204 23 H CB 0.893 30.592 29.762 -0.104 0.000 1.493 23 H HN 0.713 nan 8.280 nan 0.000 0.511 24 N N 5.124 123.696 118.700 -0.213 0.000 1.981 24 N HA -0.090 4.650 4.740 -0.000 0.000 0.289 24 N C -2.077 173.170 175.510 -0.439 0.000 1.371 24 N CA -0.239 52.596 53.050 -0.358 0.000 0.932 24 N CB 0.037 38.464 38.487 -0.099 0.000 1.309 24 N HN 0.410 nan 8.380 nan 0.000 0.487 25 P HA -0.046 nan 4.420 nan 0.000 0.264 25 P C -0.525 176.429 177.300 -0.576 0.000 1.179 25 P CA 0.009 62.554 63.100 -0.924 0.000 0.763 25 P CB 0.229 30.827 31.700 -1.837 0.000 0.806 26 T N -0.699 113.621 114.554 -0.390 0.000 2.794 26 T HA 0.125 4.475 4.350 -0.000 0.000 0.296 26 T C 1.296 175.882 174.700 -0.190 0.000 0.949 26 T CA -0.585 61.383 62.100 -0.219 0.000 1.101 26 T CB -0.361 68.423 68.868 -0.140 0.000 0.905 26 T HN 0.346 nan 8.240 nan 0.000 0.516 27 N N 2.432 121.067 118.700 -0.108 0.000 2.139 27 N HA -0.325 4.415 4.740 -0.000 0.000 0.199 27 N C 2.085 177.572 175.510 -0.039 0.000 1.003 27 N CA 1.384 54.409 53.050 -0.042 0.000 0.892 27 N CB -0.353 38.130 38.487 -0.007 0.000 1.039 27 N HN 0.825 nan 8.380 nan 0.000 0.461 28 A N 0.990 123.783 122.820 -0.044 0.000 1.872 28 A HA -0.104 4.216 4.320 -0.000 0.000 0.214 28 A C 2.361 179.930 177.584 -0.025 0.000 1.187 28 A CA 1.813 53.834 52.037 -0.027 0.000 0.614 28 A CB -1.029 17.957 19.000 -0.024 0.000 0.826 28 A HN 0.504 nan 8.150 nan 0.000 0.442 29 T N -1.904 112.621 114.554 -0.049 0.000 3.155 29 T HA -0.028 4.322 4.350 -0.000 0.000 0.264 29 T C 1.398 176.102 174.700 0.006 0.000 1.160 29 T CA 1.059 63.143 62.100 -0.027 0.000 1.075 29 T CB -0.503 68.336 68.868 -0.049 0.000 0.921 29 T HN 0.135 nan 8.240 nan 0.000 0.533 30 L N 1.317 122.526 121.223 -0.023 0.000 2.661 30 L HA -0.001 4.339 4.340 -0.000 0.000 0.236 30 L C 1.922 178.859 176.870 0.112 0.000 1.176 30 L CA 1.101 55.967 54.840 0.043 0.000 0.836 30 L CB -0.712 41.365 42.059 0.031 0.000 0.960 30 L HN 0.292 nan 8.230 nan 0.000 0.455 31 N N -0.803 117.941 118.700 0.074 0.000 2.305 31 N HA -0.057 4.683 4.740 -0.000 0.000 0.179 31 N C 1.551 177.095 175.510 0.057 0.000 1.019 31 N CA 0.856 53.942 53.050 0.060 0.000 0.869 31 N CB 0.119 38.627 38.487 0.035 0.000 1.000 31 N HN 0.394 nan 8.380 nan 0.000 0.431 32 K N -0.101 120.336 120.400 0.062 0.000 2.305 32 K HA 0.019 4.339 4.320 -0.000 0.000 0.199 32 K C 1.653 178.289 176.600 0.060 0.000 1.047 32 K CA 0.075 56.386 56.287 0.041 0.000 0.976 32 K CB -0.015 32.504 32.500 0.032 0.000 0.765 32 K HN 0.024 nan 8.250 nan 0.000 0.474 33 F N 2.402 122.325 119.950 -0.045 0.000 2.069 33 F HA -0.264 4.263 4.527 -0.000 0.000 0.298 33 F C 1.795 177.578 175.800 -0.029 0.000 1.113 33 F CA 1.328 59.292 58.000 -0.059 0.000 1.214 33 F CB -0.113 38.815 39.000 -0.120 0.000 0.978 33 F HN -0.163 nan 8.300 nan 0.000 0.474 34 I N 0.776 121.349 120.570 0.004 0.000 2.099 34 I HA -0.306 3.864 4.170 -0.000 0.000 0.239 34 I C 2.466 178.514 176.117 -0.115 0.000 1.066 34 I CA 1.745 63.000 61.300 -0.075 0.000 1.324 34 I CB -1.752 36.269 38.000 0.035 0.000 1.037 34 I HN 0.335 nan 8.210 nan 0.000 0.401 35 E N 0.849 121.015 120.200 -0.057 0.000 2.068 35 E HA -0.327 4.023 4.350 -0.000 0.000 0.207 35 E C 2.195 178.734 176.600 -0.103 0.000 1.032 35 E CA 2.280 58.644 56.400 -0.061 0.000 0.839 35 E CB -0.098 29.581 29.700 -0.035 0.000 0.758 35 E HN 0.566 nan 8.360 nan 0.000 0.457 36 E N 0.248 120.375 120.200 -0.121 0.000 2.031 36 E HA -0.207 4.142 4.350 -0.000 0.000 0.193 36 E C 2.447 178.969 176.600 -0.130 0.000 0.994 36 E CA 1.147 57.461 56.400 -0.142 0.000 0.800 36 E CB -0.196 29.453 29.700 -0.085 0.000 0.752 36 E HN 0.293 nan 8.360 nan 0.000 0.447 37 L N 0.685 121.784 121.223 -0.207 0.000 1.976 37 L HA -0.276 4.064 4.340 -0.000 0.000 0.223 37 L C 2.744 179.586 176.870 -0.047 0.000 1.081 37 L CA 1.954 56.702 54.840 -0.154 0.000 0.784 37 L CB -0.589 41.252 42.059 -0.363 0.000 0.896 37 L HN 0.170 nan 8.230 nan 0.000 0.438 38 K N 0.145 120.495 120.400 -0.083 0.000 2.362 38 K HA -0.181 4.139 4.320 -0.000 0.000 0.202 38 K C 1.897 178.467 176.600 -0.050 0.000 1.045 38 K CA 1.323 57.581 56.287 -0.048 0.000 0.936 38 K CB 0.002 32.474 32.500 -0.046 0.000 0.747 38 K HN 0.101 nan 8.250 nan 0.000 0.467 39 K N -0.736 119.606 120.400 -0.097 0.000 2.076 39 K HA -0.046 4.274 4.320 -0.000 0.000 0.204 39 K C 1.843 178.360 176.600 -0.138 0.000 1.051 39 K CA 1.213 57.403 56.287 -0.161 0.000 0.949 39 K CB -0.319 32.007 32.500 -0.290 0.000 0.726 39 K HN 0.232 nan 8.250 nan 0.000 0.443 40 Y N 0.603 120.873 120.300 -0.051 0.000 2.571 40 Y HA 0.069 4.619 4.550 -0.000 0.000 0.294 40 Y C 1.108 176.995 175.900 -0.021 0.000 1.141 40 Y CA 0.784 58.865 58.100 -0.031 0.000 1.308 40 Y CB -0.164 38.274 38.460 -0.037 0.000 1.002 40 Y HN 0.301 nan 8.280 nan 0.000 0.551 41 G N 0.978 109.840 108.800 0.103 0.000 2.401 41 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.283 41 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.283 41 G C -0.287 174.642 174.900 0.049 0.000 1.117 41 G CA 0.056 45.190 45.100 0.056 0.000 1.051 41 G HN 0.533 nan 8.290 nan 0.000 0.510 42 V N -1.154 118.781 119.914 0.036 0.000 2.385 42 V HA 0.777 4.897 4.120 -0.000 0.000 0.269 42 V C 1.117 177.209 176.094 -0.003 0.000 1.043 42 V CA 0.669 62.978 62.300 0.016 0.000 0.906 42 V CB 1.265 33.096 31.823 0.013 0.000 0.995 42 V HN 0.290 nan 8.190 nan 0.000 0.467 43 T N 3.688 118.226 114.554 -0.026 0.000 2.894 43 T HA 0.078 4.428 4.350 -0.000 0.000 0.258 43 T C 0.839 175.534 174.700 -0.009 0.000 1.043 43 T CA 1.627 63.711 62.100 -0.027 0.000 1.141 43 T CB 0.046 68.877 68.868 -0.062 0.000 0.873 43 T HN 0.812 nan 8.240 nan 0.000 0.449 44 T N 1.780 116.322 114.554 -0.021 0.000 2.893 44 T HA 0.620 4.970 4.350 -0.000 0.000 0.291 44 T C -1.481 173.228 174.700 0.016 0.000 1.028 44 T CA -0.482 61.619 62.100 0.002 0.000 0.995 44 T CB 1.989 70.851 68.868 -0.010 0.000 1.051 44 T HN 0.004 nan 8.240 nan 0.000 0.470 45 I N 3.534 124.100 120.570 -0.006 0.000 2.478 45 I HA 0.497 4.667 4.170 -0.000 0.000 0.287 45 I C -1.300 174.766 176.117 -0.085 0.000 1.042 45 I CA -0.997 60.318 61.300 0.024 0.000 1.067 45 I CB 1.443 39.505 38.000 0.103 0.000 1.233 45 I HN 0.325 nan 8.210 nan 0.000 0.431 46 V N 8.359 128.226 119.914 -0.079 0.000 2.304 46 V HA 0.425 4.545 4.120 -0.000 0.000 0.269 46 V C 0.536 176.420 176.094 -0.349 0.000 1.036 46 V CA -0.695 61.480 62.300 -0.209 0.000 0.840 46 V CB 0.839 32.643 31.823 -0.031 0.000 1.036 46 V HN 0.672 nan 8.190 nan 0.000 0.466 47 R N 3.646 123.895 120.500 -0.417 0.000 2.216 47 R HA 0.350 4.690 4.340 -0.000 0.000 0.332 47 R C 0.834 176.932 176.300 -0.337 0.000 1.056 47 R CA -0.143 55.619 56.100 -0.565 0.000 0.901 47 R CB 1.301 31.442 30.300 -0.265 0.000 1.039 47 R HN 0.671 nan 8.270 nan 0.000 0.456 48 V N 2.313 122.016 119.914 -0.352 0.000 3.644 48 V HA 0.069 4.189 4.120 -0.000 0.000 0.267 48 V C 1.055 176.912 176.094 -0.395 0.000 1.277 48 V CA 0.343 62.436 62.300 -0.345 0.000 1.096 48 V CB -0.891 30.649 31.823 -0.472 0.000 0.828 48 V HN 0.827 nan 8.190 nan 0.000 0.446 49 C N 0.634 119.791 119.300 -0.239 0.000 1.709 49 C HA 0.661 5.121 4.460 -0.000 0.000 0.229 49 C C 0.697 175.634 174.990 -0.088 0.000 3.002 49 C CA -0.258 58.662 59.018 -0.162 0.000 1.897 49 C CB 0.488 28.191 27.740 -0.063 0.000 2.506 49 C HN 0.626 nan 8.230 nan 0.000 0.288 50 E N 0.699 120.877 120.200 -0.036 0.000 2.175 50 E HA 0.538 4.888 4.350 -0.000 0.000 0.278 50 E C -0.125 176.474 176.600 -0.001 0.000 0.969 50 E CA -0.385 55.998 56.400 -0.028 0.000 0.796 50 E CB 1.403 31.086 29.700 -0.029 0.000 1.104 50 E HN 0.943 nan 8.360 nan 0.000 0.395 51 A N 3.171 125.959 122.820 -0.054 0.000 2.540 51 A HA 0.184 4.504 4.320 -0.000 0.000 0.239 51 A C 0.573 178.117 177.584 -0.066 0.000 1.061 51 A CA 0.699 52.657 52.037 -0.131 0.000 0.758 51 A CB -0.005 18.864 19.000 -0.218 0.000 0.991 51 A HN 0.770 nan 8.150 nan 0.000 0.502 52 T N -0.880 113.680 114.554 0.009 0.000 3.714 52 T HA 0.501 4.851 4.350 -0.000 0.000 0.309 52 T C -0.538 174.294 174.700 0.219 0.000 0.958 52 T CA 0.229 62.387 62.100 0.097 0.000 1.010 52 T CB -1.194 67.736 68.868 0.104 0.000 1.202 52 T HN 1.499 nan 8.240 nan 0.000 0.476 53 Y N -2.628 117.635 120.300 -0.063 0.000 2.620 53 Y HA 0.676 5.226 4.550 -0.000 0.000 0.331 53 Y C -1.620 174.260 175.900 -0.034 0.000 1.173 53 Y CA -1.487 56.577 58.100 -0.061 0.000 1.076 53 Y CB 0.475 38.873 38.460 -0.102 0.000 1.336 53 Y HN -0.026 nan 8.280 nan 0.000 0.459 54 D N 2.191 122.613 120.400 0.037 0.000 2.383 54 D HA 0.170 4.810 4.640 -0.000 0.000 0.245 54 D C 1.248 177.557 176.300 0.016 0.000 1.263 54 D CA 0.781 54.770 54.000 -0.018 0.000 0.936 54 D CB 1.240 42.050 40.800 0.016 0.000 1.053 54 D HN 0.744 nan 8.370 nan 0.000 0.507 55 T N -0.757 113.748 114.554 -0.081 0.000 2.803 55 T HA -0.258 4.092 4.350 -0.000 0.000 0.269 55 T C 1.867 176.584 174.700 0.028 0.000 1.052 55 T CA 1.598 63.686 62.100 -0.019 0.000 1.136 55 T CB -0.668 68.139 68.868 -0.102 0.000 0.864 55 T HN 0.413 nan 8.240 nan 0.000 0.467 56 T N 1.472 116.033 114.554 0.012 0.000 2.802 56 T HA -0.099 4.251 4.350 -0.000 0.000 0.269 56 T C 1.666 176.391 174.700 0.041 0.000 1.062 56 T CA 1.202 63.316 62.100 0.024 0.000 1.133 56 T CB -0.599 68.278 68.868 0.014 0.000 0.852 56 T HN 0.318 nan 8.240 nan 0.000 0.485 57 L N 0.575 121.833 121.223 0.058 0.000 2.270 57 L HA 0.255 4.595 4.340 -0.000 0.000 0.210 57 L C 2.246 179.166 176.870 0.082 0.000 1.104 57 L CA 0.863 55.743 54.840 0.067 0.000 0.804 57 L CB -0.467 41.639 42.059 0.078 0.000 0.937 57 L HN 0.116 nan 8.230 nan 0.000 0.450 58 V N -0.504 119.474 119.914 0.107 0.000 2.284 58 V HA -0.112 4.008 4.120 -0.000 0.000 0.236 58 V C 2.409 178.550 176.094 0.078 0.000 1.044 58 V CA 1.282 63.652 62.300 0.117 0.000 1.019 58 V CB -0.575 31.352 31.823 0.173 0.000 0.657 58 V HN 0.304 nan 8.190 nan 0.000 0.465 59 E N 0.232 120.475 120.200 0.071 0.000 2.233 59 E HA -0.329 4.021 4.350 -0.000 0.000 0.210 59 E C 2.103 178.737 176.600 0.056 0.000 1.046 59 E CA 1.354 57.797 56.400 0.071 0.000 0.844 59 E CB -0.485 29.258 29.700 0.071 0.000 0.741 59 E HN 0.319 nan 8.360 nan 0.000 0.465 60 K N 0.887 121.316 120.400 0.048 0.000 2.148 60 K HA -0.188 4.132 4.320 -0.000 0.000 0.213 60 K C 0.843 177.462 176.600 0.031 0.000 1.050 60 K CA 1.367 57.675 56.287 0.036 0.000 0.932 60 K CB -0.218 32.303 32.500 0.036 0.000 0.717 60 K HN 0.384 nan 8.250 nan 0.000 0.462 61 E N -0.595 119.625 120.200 0.034 0.000 2.346 61 E HA 0.318 4.668 4.350 -0.000 0.000 0.239 61 E C 0.776 177.393 176.600 0.029 0.000 0.943 61 E CA 0.076 56.491 56.400 0.025 0.000 0.751 61 E CB 0.592 30.303 29.700 0.018 0.000 1.241 61 E HN 0.223 nan 8.360 nan 0.000 0.423 62 G N 3.236 112.053 108.800 0.029 0.000 2.601 62 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.248 62 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.248 62 G C 0.496 175.426 174.900 0.051 0.000 1.010 62 G CA 1.028 46.147 45.100 0.032 0.000 0.682 62 G HN 0.551 nan 8.290 nan 0.000 0.607 63 I N 1.513 122.112 120.570 0.049 0.000 2.471 63 I HA 0.249 4.418 4.170 -0.000 0.000 0.294 63 I C 0.678 176.844 176.117 0.081 0.000 1.123 63 I CA -0.488 60.844 61.300 0.053 0.000 1.336 63 I CB 0.199 38.224 38.000 0.042 0.000 1.430 63 I HN 0.283 nan 8.210 nan 0.000 0.533 64 H N 6.166 125.228 119.070 -0.014 0.000 2.548 64 H HA 0.450 5.006 4.556 -0.000 0.000 0.331 64 H C -0.783 174.519 175.328 -0.043 0.000 1.093 64 H CA -0.529 55.501 56.048 -0.029 0.000 1.367 64 H CB 0.981 30.717 29.762 -0.044 0.000 1.455 64 H HN 0.270 nan 8.280 nan 0.000 0.519 65 V N 7.815 127.316 119.914 -0.687 0.000 2.304 65 V HA 0.145 4.265 4.120 -0.000 0.000 0.269 65 V C 0.116 175.763 176.094 -0.745 0.000 1.036 65 V CA -0.609 61.382 62.300 -0.516 0.000 0.840 65 V CB 0.328 31.990 31.823 -0.269 0.000 1.036 65 V HN 0.623 nan 8.190 nan 0.000 0.466 66 L N 4.647 125.485 121.223 -0.643 0.000 2.313 66 L HA 0.392 4.732 4.340 -0.000 0.000 0.282 66 L C -0.077 176.378 176.870 -0.693 0.000 1.092 66 L CA -0.176 54.208 54.840 -0.759 0.000 0.831 66 L CB 0.618 42.027 42.059 -1.084 0.000 1.159 66 L HN 0.529 nan 8.230 nan 0.000 0.442 67 D N 4.037 124.129 120.400 -0.513 0.000 2.456 67 D HA 0.187 4.827 4.640 -0.000 0.000 0.219 67 D C -0.813 175.461 176.300 -0.044 0.000 1.126 67 D CA -0.030 53.811 54.000 -0.265 0.000 0.890 67 D CB 0.688 41.404 40.800 -0.140 0.000 1.025 67 D HN 0.303 nan 8.370 nan 0.000 0.511 68 W N 3.626 124.912 121.300 -0.024 0.000 2.416 68 W HA 0.278 4.938 4.660 -0.000 0.000 0.294 68 W C -2.392 174.126 176.519 -0.001 0.000 0.966 68 W CA -2.357 55.007 57.345 0.033 0.000 1.686 68 W CB 0.316 29.833 29.460 0.095 0.000 1.612 68 W HN 0.143 nan 8.180 nan 0.000 0.420 69 P HA 0.375 nan 4.420 nan 0.000 0.282 69 P C -0.902 176.453 177.300 0.091 0.000 1.286 69 P CA 0.346 63.420 63.100 -0.043 0.000 0.777 69 P CB 0.547 32.237 31.700 -0.016 0.000 1.184 70 F N -4.373 115.573 119.950 -0.006 0.000 2.689 70 F HA 0.157 4.684 4.527 -0.000 0.000 0.313 70 F C -1.430 174.346 175.800 -0.040 0.000 1.054 70 F CA -1.360 56.622 58.000 -0.029 0.000 0.952 70 F CB -0.930 38.039 39.000 -0.051 0.000 1.272 70 F HN 0.074 nan 8.300 nan 0.000 0.498 71 D N 3.836 124.347 120.400 0.184 0.000 2.570 71 D HA 0.045 4.685 4.640 -0.000 0.000 0.243 71 D C 1.281 177.657 176.300 0.126 0.000 1.171 71 D CA 1.412 55.468 54.000 0.094 0.000 0.879 71 D CB 0.779 41.623 40.800 0.074 0.000 1.143 71 D HN 0.665 nan 8.370 nan 0.000 0.511 72 D N 2.331 122.746 120.400 0.025 0.000 2.191 72 D HA -0.181 4.459 4.640 -0.000 0.000 0.195 72 D C 1.490 177.822 176.300 0.054 0.000 1.003 72 D CA 1.570 55.584 54.000 0.023 0.000 0.867 72 D CB -0.612 40.171 40.800 -0.030 0.000 0.926 72 D HN 0.410 nan 8.370 nan 0.000 0.450 73 G N -0.568 108.255 108.800 0.039 0.000 3.496 73 G HA2 0.499 4.459 3.960 -0.000 0.000 0.273 73 G HA3 0.499 4.459 3.960 -0.000 0.000 0.273 73 G C -0.066 174.848 174.900 0.023 0.000 1.279 73 G CA 0.079 45.196 45.100 0.027 0.000 1.041 73 G HN 0.623 nan 8.290 nan 0.000 0.539 74 A N -0.025 122.813 122.820 0.031 0.000 2.566 74 A HA 0.900 5.220 4.320 -0.000 0.000 0.292 74 A C -2.978 174.512 177.584 -0.157 0.000 1.112 74 A CA -1.425 50.601 52.037 -0.018 0.000 0.707 74 A CB 1.484 20.498 19.000 0.023 0.000 1.302 74 A HN 0.083 nan 8.150 nan 0.000 0.409 75 P HA 0.248 nan 4.420 nan 0.000 0.272 75 P C -2.156 174.760 177.300 -0.639 0.000 1.223 75 P CA -0.966 61.828 63.100 -0.509 0.000 0.784 75 P CB 0.308 31.929 31.700 -0.132 0.000 0.923 76 P HA -0.011 nan 4.420 nan 0.000 0.259 76 P C -0.440 176.508 177.300 -0.585 0.000 1.480 76 P CA 0.272 62.623 63.100 -1.249 0.000 0.842 76 P CB -0.626 30.332 31.700 -1.236 0.000 1.513 77 S N -0.040 115.470 115.700 -0.317 0.000 3.535 77 S HA -0.217 4.253 4.470 -0.000 0.000 0.851 77 S C 0.872 175.419 174.600 -0.088 0.000 1.248 77 S CA 0.615 58.729 58.200 -0.142 0.000 0.856 77 S CB -1.961 61.168 63.200 -0.119 0.000 0.517 77 S HN 0.185 nan 8.310 nan 0.000 0.312 78 N N 1.400 120.082 118.700 -0.031 0.000 2.244 78 N HA -0.044 4.696 4.740 -0.000 0.000 0.183 78 N C 1.685 177.173 175.510 -0.037 0.000 1.016 78 N CA 1.465 54.514 53.050 -0.002 0.000 0.866 78 N CB -0.313 38.179 38.487 0.009 0.000 0.980 78 N HN 0.676 nan 8.380 nan 0.000 0.430 79 Q N 0.638 120.396 119.800 -0.069 0.000 1.990 79 Q HA 0.022 4.362 4.340 -0.000 0.000 0.200 79 Q C 1.691 177.574 176.000 -0.195 0.000 0.980 79 Q CA 1.224 56.963 55.803 -0.108 0.000 0.832 79 Q CB -0.267 28.412 28.738 -0.098 0.000 0.897 79 Q HN 0.226 nan 8.270 nan 0.000 0.427 80 I N 0.064 120.495 120.570 -0.231 0.000 2.264 80 I HA -0.221 3.949 4.170 -0.000 0.000 0.248 80 I C 2.255 178.245 176.117 -0.212 0.000 1.111 80 I CA 0.896 61.987 61.300 -0.348 0.000 1.382 80 I CB -1.409 36.474 38.000 -0.195 0.000 1.060 80 I HN 0.084 nan 8.210 nan 0.000 0.418 81 V N 1.294 121.152 119.914 -0.094 0.000 2.343 81 V HA -0.272 3.848 4.120 -0.000 0.000 0.247 81 V C 2.056 178.198 176.094 0.081 0.000 1.051 81 V CA 2.065 64.393 62.300 0.047 0.000 1.036 81 V CB -0.781 31.082 31.823 0.067 0.000 0.654 81 V HN 0.295 nan 8.190 nan 0.000 0.451 82 D N -0.426 119.977 120.400 0.005 0.000 2.218 82 D HA -0.135 4.505 4.640 -0.000 0.000 0.204 82 D C 1.882 178.162 176.300 -0.034 0.000 0.976 82 D CA 1.016 55.019 54.000 0.004 0.000 0.853 82 D CB -0.107 40.684 40.800 -0.015 0.000 0.939 82 D HN 0.427 nan 8.370 nan 0.000 0.481 83 D N -0.771 119.540 120.400 -0.149 0.000 2.146 83 D HA -0.099 4.541 4.640 -0.000 0.000 0.209 83 D C 1.884 178.163 176.300 -0.035 0.000 0.973 83 D CA 0.300 54.163 54.000 -0.228 0.000 0.860 83 D CB -0.473 39.859 40.800 -0.779 0.000 1.015 83 D HN 0.305 nan 8.370 nan 0.000 0.465 84 W N 1.579 122.736 121.300 -0.239 0.000 2.301 84 W HA -0.289 4.371 4.660 -0.000 0.000 0.325 84 W C 1.711 178.333 176.519 0.172 0.000 1.250 84 W CA 0.763 58.191 57.345 0.137 0.000 1.261 84 W CB -0.475 29.053 29.460 0.114 0.000 1.157 84 W HN -0.048 nan 8.180 nan 0.000 0.473 85 L N 1.738 122.986 121.223 0.042 0.000 1.963 85 L HA -0.290 4.050 4.340 -0.000 0.000 0.220 85 L C 2.905 179.721 176.870 -0.091 0.000 1.076 85 L CA 2.720 57.507 54.840 -0.088 0.000 0.772 85 L CB -1.667 40.437 42.059 0.076 0.000 0.892 85 L HN -0.069 nan 8.230 nan 0.000 0.435 86 S N -0.674 115.018 115.700 -0.013 0.000 2.392 86 S HA -0.235 4.234 4.470 -0.000 0.000 0.232 86 S C 1.828 176.426 174.600 -0.004 0.000 1.041 86 S CA 1.550 59.749 58.200 -0.001 0.000 1.026 86 S CB -0.555 62.659 63.200 0.024 0.000 0.845 86 S HN 0.358 nan 8.310 nan 0.000 0.465 87 L N 1.777 123.007 121.223 0.011 0.000 1.989 87 L HA -0.069 4.271 4.340 -0.000 0.000 0.211 87 L C 2.222 179.036 176.870 -0.092 0.000 1.071 87 L CA 1.719 56.568 54.840 0.015 0.000 0.749 87 L CB -0.953 41.194 42.059 0.147 0.000 0.890 87 L HN 0.157 nan 8.230 nan 0.000 0.431 88 V N 0.059 119.851 119.914 -0.203 0.000 2.287 88 V HA -0.343 3.777 4.120 -0.000 0.000 0.248 88 V C 2.685 178.851 176.094 0.120 0.000 1.053 88 V CA 2.201 64.506 62.300 0.009 0.000 1.027 88 V CB -0.759 31.058 31.823 -0.010 0.000 0.646 88 V HN 0.579 nan 8.190 nan 0.000 0.447 89 K N -0.379 120.026 120.400 0.009 0.000 2.032 89 K HA -0.199 4.121 4.320 -0.000 0.000 0.209 89 K C 1.927 178.535 176.600 0.013 0.000 1.048 89 K CA 1.725 58.008 56.287 -0.008 0.000 0.927 89 K CB -0.088 32.385 32.500 -0.044 0.000 0.712 89 K HN 0.290 nan 8.250 nan 0.000 0.441 90 I N 1.547 122.120 120.570 0.005 0.000 2.265 90 I HA -0.211 3.959 4.170 -0.000 0.000 0.225 90 I C 2.235 178.350 176.117 -0.004 0.000 1.061 90 I CA 1.037 62.338 61.300 0.001 0.000 1.357 90 I CB -1.438 36.561 38.000 -0.001 0.000 1.150 90 I HN 0.180 nan 8.210 nan 0.000 0.402 91 K N 0.721 121.088 120.400 -0.055 0.000 2.037 91 K HA -0.278 4.042 4.320 -0.000 0.000 0.229 91 K C 2.246 178.782 176.600 -0.107 0.000 1.040 91 K CA 2.196 58.401 56.287 -0.136 0.000 0.981 91 K CB -1.181 31.144 32.500 -0.292 0.000 0.749 91 K HN 0.258 nan 8.250 nan 0.000 0.451 92 F N 0.676 120.600 119.950 -0.044 0.000 2.154 92 F HA -0.240 4.287 4.527 -0.000 0.000 0.301 92 F C 2.639 178.421 175.800 -0.031 0.000 1.087 92 F CA 1.162 59.133 58.000 -0.048 0.000 1.274 92 F CB -0.060 38.901 39.000 -0.064 0.000 1.009 92 F HN 0.104 nan 8.300 nan 0.000 0.485 93 R N 0.245 120.836 120.500 0.152 0.000 2.153 93 R HA -0.109 4.231 4.340 -0.000 0.000 0.218 93 R C 1.992 178.322 176.300 0.049 0.000 1.072 93 R CA 1.140 57.287 56.100 0.079 0.000 0.990 93 R CB -0.528 29.795 30.300 0.038 0.000 0.889 93 R HN 0.440 nan 8.270 nan 0.000 0.452 94 E N 1.040 121.260 120.200 0.033 0.000 2.216 94 E HA -0.097 4.253 4.350 -0.000 0.000 0.192 94 E C -0.265 176.340 176.600 0.008 0.000 0.988 94 E CA 0.812 57.217 56.400 0.010 0.000 0.834 94 E CB 0.389 30.084 29.700 -0.009 0.000 0.772 94 E HN 0.189 nan 8.360 nan 0.000 0.479 95 E N 1.237 121.446 120.200 0.016 0.000 3.074 95 E HA 0.236 4.586 4.350 -0.000 0.000 0.287 95 E C -2.609 174.026 176.600 0.058 0.000 1.194 95 E CA -1.970 54.439 56.400 0.015 0.000 0.836 95 E CB 1.702 31.389 29.700 -0.022 0.000 1.468 95 E HN 0.128 nan 8.360 nan 0.000 0.383 96 P HA -0.089 nan 4.420 nan 0.000 0.263 96 P C 0.993 178.345 177.300 0.086 0.000 1.175 96 P CA 1.369 64.523 63.100 0.090 0.000 0.761 96 P CB 0.630 32.363 31.700 0.056 0.000 0.794 97 G N 1.512 110.378 108.800 0.110 0.000 2.284 97 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.247 97 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.247 97 G C 0.599 175.569 174.900 0.116 0.000 1.012 97 G CA 0.044 45.200 45.100 0.092 0.000 0.618 97 G HN 0.882 nan 8.290 nan 0.000 0.521 98 C N -0.033 119.336 119.300 0.114 0.000 2.801 98 C HA 0.687 5.147 4.460 -0.000 0.000 0.376 98 C C 1.436 176.490 174.990 0.108 0.000 1.323 98 C CA -0.586 58.468 59.018 0.060 0.000 2.170 98 C CB 0.485 28.204 27.740 -0.035 0.000 2.650 98 C HN 1.202 nan 8.230 nan 0.000 0.736 99 C N 3.108 122.430 119.300 0.036 0.000 2.561 99 C HA 0.757 5.217 4.460 -0.000 0.000 0.319 99 C C -0.462 174.523 174.990 -0.009 0.000 1.198 99 C CA -0.634 58.420 59.018 0.062 0.000 1.665 99 C CB 0.545 28.331 27.740 0.076 0.000 2.258 99 C HN 0.845 nan 8.230 nan 0.000 0.493 100 I N 4.545 125.158 120.570 0.072 0.000 2.354 100 I HA 0.396 4.566 4.170 -0.000 0.000 0.292 100 I C 0.650 176.930 176.117 0.272 0.000 0.989 100 I CA -0.145 61.251 61.300 0.160 0.000 1.188 100 I CB 1.006 39.200 38.000 0.324 0.000 1.342 100 I HN 0.853 nan 8.210 nan 0.000 0.457 101 A N 7.521 130.450 122.820 0.181 0.000 2.316 101 A HA 0.602 4.922 4.320 -0.000 0.000 0.311 101 A C -0.255 177.431 177.584 0.169 0.000 1.339 101 A CA -0.376 51.760 52.037 0.165 0.000 0.960 101 A CB 0.174 19.251 19.000 0.129 0.000 1.152 101 A HN 0.455 nan 8.150 nan 0.000 0.547 102 V N 4.197 124.209 119.914 0.162 0.000 2.513 102 V HA 0.680 4.800 4.120 -0.000 0.000 0.299 102 V C -0.341 175.781 176.094 0.045 0.000 1.035 102 V CA -0.442 61.876 62.300 0.030 0.000 0.889 102 V CB 1.363 33.165 31.823 -0.035 0.000 0.988 102 V HN 1.151 nan 8.190 nan 0.000 0.440 103 H N 1.083 120.141 119.070 -0.021 0.000 3.123 103 H HA 0.704 5.260 4.556 -0.000 0.000 0.346 103 H C -0.541 174.755 175.328 -0.052 0.000 1.138 103 H CA -0.264 55.768 56.048 -0.027 0.000 1.273 103 H CB 1.046 30.813 29.762 0.007 0.000 1.926 103 H HN 0.631 nan 8.280 nan 0.000 0.524 104 S N 1.527 117.336 115.700 0.181 0.000 2.589 104 S HA 0.413 4.883 4.470 -0.000 0.000 0.272 104 S C 1.141 175.830 174.600 0.149 0.000 1.096 104 S CA 0.002 58.254 58.200 0.086 0.000 0.985 104 S CB 0.508 63.690 63.200 -0.031 0.000 1.278 104 S HN 1.192 nan 8.310 nan 0.000 0.528 105 V N -1.549 118.390 119.914 0.042 0.000 2.685 105 V HA 0.406 4.526 4.120 -0.000 0.000 0.244 105 V C 2.103 178.202 176.094 0.008 0.000 1.054 105 V CA 1.165 63.475 62.300 0.017 0.000 1.076 105 V CB -0.994 30.817 31.823 -0.020 0.000 0.725 105 V HN 0.935 nan 8.190 nan 0.000 0.467 106 A N -0.205 122.608 122.820 -0.012 0.000 1.956 106 A HA 0.498 4.818 4.320 -0.000 0.000 0.212 106 A C 2.283 179.857 177.584 -0.017 0.000 1.188 106 A CA 1.450 53.445 52.037 -0.070 0.000 0.675 106 A CB -0.402 18.550 19.000 -0.081 0.000 0.845 106 A HN 1.696 nan 8.150 nan 0.000 0.455 107 G N -0.845 108.011 108.800 0.094 0.000 2.241 107 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.244 107 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.244 107 G C 0.674 175.578 174.900 0.007 0.000 0.998 107 G CA 0.487 45.699 45.100 0.187 0.000 0.621 107 G HN 1.090 nan 8.290 nan 0.000 0.519 108 L N -1.189 119.989 121.223 -0.075 0.000 2.959 108 L HA 0.595 4.935 4.340 -0.000 0.000 0.259 108 L C 1.249 177.995 176.870 -0.206 0.000 1.185 108 L CA 1.085 55.825 54.840 -0.167 0.000 0.998 108 L CB -0.623 41.348 42.059 -0.147 0.000 1.337 108 L HN 0.296 nan 8.230 nan 0.000 0.555 109 G N 1.147 109.865 108.800 -0.137 0.000 2.529 109 G HA2 0.116 4.076 3.960 -0.000 0.000 0.220 109 G HA3 0.116 4.076 3.960 -0.000 0.000 0.220 109 G C 1.403 176.259 174.900 -0.073 0.000 1.976 109 G CA 0.028 45.070 45.100 -0.097 0.000 0.789 109 G HN 0.097 nan 8.290 nan 0.000 0.695 110 R N 0.574 121.055 120.500 -0.033 0.000 2.062 110 R HA 0.102 4.442 4.340 -0.000 0.000 0.231 110 R C 2.930 179.227 176.300 -0.005 0.000 1.136 110 R CA 1.280 57.411 56.100 0.051 0.000 0.948 110 R CB -0.524 29.753 30.300 -0.038 0.000 0.845 110 R HN 0.333 nan 8.270 nan 0.000 0.430 111 A N 1.701 124.469 122.820 -0.087 0.000 1.917 111 A HA -0.109 4.211 4.320 -0.000 0.000 0.219 111 A C -0.398 177.097 177.584 -0.148 0.000 1.182 111 A CA 1.336 53.295 52.037 -0.129 0.000 0.633 111 A CB -1.348 17.600 19.000 -0.088 0.000 0.819 111 A HN 0.191 nan 8.150 nan 0.000 0.448 112 P HA -0.096 nan 4.420 nan 0.000 0.215 112 P C 1.662 178.989 177.300 0.045 0.000 1.157 112 P CA 1.411 64.396 63.100 -0.192 0.000 0.863 112 P CB -0.151 31.189 31.700 -0.600 0.000 0.787 113 V N -0.028 119.956 119.914 0.117 0.000 2.282 113 V HA -0.246 3.874 4.120 -0.000 0.000 0.249 113 V C 2.466 178.565 176.094 0.007 0.000 1.057 113 V CA 1.586 64.024 62.300 0.230 0.000 1.032 113 V CB -1.380 30.489 31.823 0.077 0.000 0.645 113 V HN 0.102 nan 8.190 nan 0.000 0.447 114 L N -0.110 121.006 121.223 -0.178 0.000 2.013 114 L HA -0.194 4.146 4.340 -0.000 0.000 0.212 114 L C 2.485 179.134 176.870 -0.368 0.000 1.073 114 L CA 2.088 56.625 54.840 -0.505 0.000 0.753 114 L CB -0.991 40.584 42.059 -0.806 0.000 0.890 114 L HN 0.261 nan 8.230 nan 0.000 0.432 115 V N -0.180 119.592 119.914 -0.237 0.000 2.270 115 V HA -0.244 3.875 4.120 -0.000 0.000 0.245 115 V C 2.818 178.936 176.094 0.040 0.000 1.043 115 V CA 1.499 63.694 62.300 -0.176 0.000 1.014 115 V CB -1.119 30.599 31.823 -0.177 0.000 0.645 115 V HN 0.501 nan 8.190 nan 0.000 0.447 116 A N 0.009 122.914 122.820 0.141 0.000 1.940 116 A HA -0.255 4.065 4.320 -0.000 0.000 0.221 116 A C 2.175 179.854 177.584 0.158 0.000 1.190 116 A CA 2.151 54.301 52.037 0.189 0.000 0.647 116 A CB -0.701 18.426 19.000 0.212 0.000 0.821 116 A HN 0.396 nan 8.150 nan 0.000 0.457 117 L N -0.800 120.492 121.223 0.115 0.000 2.083 117 L HA -0.109 4.231 4.340 -0.000 0.000 0.209 117 L C 2.847 179.895 176.870 0.297 0.000 1.083 117 L CA 1.993 56.894 54.840 0.102 0.000 0.752 117 L CB -1.423 40.640 42.059 0.006 0.000 0.899 117 L HN 0.446 nan 8.230 nan 0.000 0.433 118 A N -1.782 121.291 122.820 0.421 0.000 2.209 118 A HA -0.019 4.300 4.320 -0.000 0.000 0.212 118 A C 2.158 179.999 177.584 0.428 0.000 1.158 118 A CA 0.842 53.138 52.037 0.433 0.000 0.742 118 A CB -0.249 18.975 19.000 0.372 0.000 0.790 118 A HN 0.444 nan 8.150 nan 0.000 0.472 119 L N -1.153 120.300 121.223 0.383 0.000 2.445 119 L HA 0.095 4.435 4.340 -0.000 0.000 0.207 119 L C 2.013 179.130 176.870 0.411 0.000 1.053 119 L CA -0.105 55.019 54.840 0.474 0.000 0.841 119 L CB -0.323 41.941 42.059 0.341 0.000 1.074 119 L HN 0.144 nan 8.230 nan 0.000 0.479 120 I N 0.783 121.541 120.570 0.312 0.000 2.127 120 I HA -0.274 3.896 4.170 -0.000 0.000 0.241 120 I C 2.399 178.709 176.117 0.321 0.000 1.075 120 I CA 1.601 63.078 61.300 0.294 0.000 1.334 120 I CB -0.945 37.234 38.000 0.298 0.000 1.040 120 I HN 0.283 nan 8.210 nan 0.000 0.405 121 E N 0.698 121.104 120.200 0.345 0.000 2.463 121 E HA -0.101 4.249 4.350 -0.000 0.000 0.201 121 E C 1.856 178.636 176.600 0.300 0.000 1.045 121 E CA 0.860 57.446 56.400 0.310 0.000 0.872 121 E CB -0.433 29.451 29.700 0.306 0.000 0.797 121 E HN 0.464 nan 8.360 nan 0.000 0.538 122 G N -1.592 107.444 108.800 0.393 0.000 3.233 122 G HA2 0.352 4.312 3.960 -0.000 0.000 0.234 122 G HA3 0.352 4.312 3.960 -0.000 0.000 0.234 122 G C 0.818 176.000 174.900 0.471 0.000 1.137 122 G CA 0.014 45.440 45.100 0.543 0.000 0.763 122 G HN 0.389 nan 8.290 nan 0.000 0.549 123 G N -0.368 108.651 108.800 0.364 0.000 2.148 123 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.157 123 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.157 123 G C -0.071 174.985 174.900 0.260 0.000 1.012 123 G CA 0.013 45.276 45.100 0.271 0.000 0.677 123 G HN 0.409 nan 8.290 nan 0.000 0.506 124 M N 1.141 120.902 119.600 0.268 0.000 2.253 124 M HA 0.493 4.973 4.480 -0.000 0.000 0.314 124 M C 0.272 176.647 176.300 0.125 0.000 1.019 124 M CA -0.709 54.682 55.300 0.152 0.000 0.932 124 M CB 1.147 33.804 32.600 0.094 0.000 1.606 124 M HN 0.060 nan 8.290 nan 0.000 0.430 125 K N 2.265 122.706 120.400 0.067 0.000 2.380 125 K HA -0.024 4.296 4.320 -0.000 0.000 0.267 125 K C 0.572 177.212 176.600 0.066 0.000 0.990 125 K CA 0.116 56.445 56.287 0.070 0.000 0.946 125 K CB 0.687 33.192 32.500 0.009 0.000 0.937 125 K HN 0.636 nan 8.250 nan 0.000 0.491 126 Y N 1.763 122.075 120.300 0.019 0.000 2.030 126 Y HA -0.306 4.244 4.550 -0.000 0.000 0.274 126 Y C 1.410 177.278 175.900 -0.053 0.000 1.153 126 Y CA 1.783 59.875 58.100 -0.012 0.000 1.115 126 Y CB -0.503 37.944 38.460 -0.022 0.000 0.969 126 Y HN 0.665 nan 8.280 nan 0.000 0.488 127 E N 0.804 120.295 120.200 -1.182 0.000 2.253 127 E HA -0.243 4.107 4.350 -0.000 0.000 0.202 127 E C 1.643 178.034 176.600 -0.348 0.000 1.014 127 E CA 1.827 57.708 56.400 -0.866 0.000 0.823 127 E CB -0.421 28.864 29.700 -0.690 0.000 0.736 127 E HN 0.692 nan 8.360 nan 0.000 0.478 128 D N 0.048 120.313 120.400 -0.225 0.000 2.123 128 D HA -0.052 4.588 4.640 -0.000 0.000 0.200 128 D C 1.971 178.244 176.300 -0.045 0.000 0.976 128 D CA 1.359 55.284 54.000 -0.124 0.000 0.831 128 D CB -0.249 40.484 40.800 -0.112 0.000 0.974 128 D HN 0.265 nan 8.370 nan 0.000 0.469 129 A N 1.166 123.981 122.820 -0.008 0.000 1.933 129 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 129 A C 2.569 180.204 177.584 0.085 0.000 1.175 129 A CA 0.958 53.048 52.037 0.089 0.000 0.628 129 A CB -0.748 18.316 19.000 0.105 0.000 0.814 129 A HN 0.104 nan 8.150 nan 0.000 0.444 130 V N 0.158 120.024 119.914 -0.079 0.000 2.255 130 V HA -0.305 3.815 4.120 -0.000 0.000 0.247 130 V C 2.731 178.883 176.094 0.098 0.000 1.051 130 V CA 2.182 64.392 62.300 -0.150 0.000 1.018 130 V CB -0.775 30.887 31.823 -0.269 0.000 0.641 130 V HN 0.571 nan 8.190 nan 0.000 0.445 131 Q N -1.350 118.479 119.800 0.048 0.000 2.170 131 Q HA -0.157 4.183 4.340 -0.000 0.000 0.203 131 Q C 2.136 178.257 176.000 0.201 0.000 0.976 131 Q CA 1.424 57.281 55.803 0.091 0.000 0.858 131 Q CB -0.429 28.320 28.738 0.019 0.000 0.907 131 Q HN 0.630 nan 8.270 nan 0.000 0.433 132 F N 1.512 121.463 119.950 0.002 0.000 2.146 132 F HA -0.139 4.388 4.527 -0.000 0.000 0.298 132 F C 1.923 177.760 175.800 0.062 0.000 1.096 132 F CA 0.563 58.565 58.000 0.003 0.000 1.275 132 F CB -0.231 38.736 39.000 -0.056 0.000 1.008 132 F HN -0.050 nan 8.300 nan 0.000 0.480 133 I N 0.087 120.760 120.570 0.171 0.000 2.394 133 I HA -0.177 3.993 4.170 -0.000 0.000 0.251 133 I C 2.228 178.403 176.117 0.096 0.000 1.136 133 I CA 1.001 62.352 61.300 0.083 0.000 1.425 133 I CB -1.358 36.821 38.000 0.299 0.000 1.079 133 I HN 0.136 nan 8.210 nan 0.000 0.425 134 R N 0.430 121.038 120.500 0.179 0.000 2.280 134 R HA -0.134 4.206 4.340 -0.000 0.000 0.207 134 R C 2.088 178.440 176.300 0.087 0.000 1.043 134 R CA 0.471 56.649 56.100 0.129 0.000 1.006 134 R CB -0.063 30.334 30.300 0.161 0.000 0.885 134 R HN 0.461 nan 8.270 nan 0.000 0.467 135 Q N 0.882 120.741 119.800 0.099 0.000 2.089 135 Q HA -0.100 4.240 4.340 -0.000 0.000 0.195 135 Q C 1.346 177.373 176.000 0.045 0.000 0.963 135 Q CA 1.355 57.215 55.803 0.095 0.000 0.834 135 Q CB 0.328 29.174 28.738 0.180 0.000 0.906 135 Q HN -0.077 nan 8.270 nan 0.000 0.452 136 K N -0.317 120.078 120.400 -0.009 0.000 2.186 136 K HA 0.061 4.381 4.320 -0.000 0.000 0.202 136 K C 0.192 176.779 176.600 -0.020 0.000 1.052 136 K CA 0.531 56.797 56.287 -0.036 0.000 0.965 136 K CB 0.450 32.881 32.500 -0.116 0.000 0.746 136 K HN -0.123 nan 8.250 nan 0.000 0.457 137 R N 0.417 120.905 120.500 -0.020 0.000 2.352 137 R HA 0.192 4.532 4.340 -0.000 0.000 0.304 137 R C 0.458 176.754 176.300 -0.007 0.000 1.104 137 R CA -0.482 55.608 56.100 -0.018 0.000 0.991 137 R CB 0.359 30.630 30.300 -0.048 0.000 1.140 137 R HN -0.062 nan 8.270 nan 0.000 0.540 138 R N 2.634 123.138 120.500 0.005 0.000 2.234 138 R HA -0.166 4.174 4.340 -0.000 0.000 0.241 138 R C 0.267 176.572 176.300 0.007 0.000 1.115 138 R CA 2.405 58.512 56.100 0.011 0.000 0.913 138 R CB -0.997 29.307 30.300 0.007 0.000 0.911 138 R HN 0.617 nan 8.270 nan 0.000 0.430 139 G N -1.465 107.326 108.800 -0.015 0.000 2.389 139 G HA2 0.680 4.640 3.960 -0.000 0.000 0.317 139 G HA3 0.680 4.640 3.960 -0.000 0.000 0.317 139 G C -1.315 173.543 174.900 -0.072 0.000 1.137 139 G CA -0.156 44.930 45.100 -0.024 0.000 0.870 139 G HN 0.770 nan 8.290 nan 0.000 0.496 140 A N 0.496 123.270 122.820 -0.078 0.000 2.574 140 A HA 0.591 4.911 4.320 -0.000 0.000 0.298 140 A C -0.944 176.562 177.584 -0.130 0.000 0.987 140 A CA -0.828 51.053 52.037 -0.259 0.000 0.678 140 A CB -0.152 18.559 19.000 -0.482 0.000 1.296 140 A HN 1.954 nan 8.150 nan 0.000 0.420 141 F N 0.130 120.097 119.950 0.028 0.000 2.130 141 F HA -0.094 4.433 4.527 -0.000 0.000 0.464 141 F C 0.445 176.269 175.800 0.041 0.000 1.225 141 F CA 0.827 58.853 58.000 0.043 0.000 1.505 141 F CB -1.016 38.024 39.000 0.067 0.000 2.379 141 F HN 1.064 nan 8.300 nan 0.000 0.732 142 N N 1.150 119.967 118.700 0.196 0.000 2.487 142 N HA 0.428 5.168 4.740 -0.000 0.000 0.292 142 N C 0.928 176.515 175.510 0.129 0.000 1.108 142 N CA -0.079 53.045 53.050 0.124 0.000 0.956 142 N CB 1.669 40.199 38.487 0.070 0.000 1.176 142 N HN 0.477 nan 8.380 nan 0.000 0.484 143 S N 1.317 117.076 115.700 0.098 0.000 2.465 143 S HA -0.354 4.116 4.470 -0.000 0.000 0.263 143 S C 1.437 176.087 174.600 0.083 0.000 1.135 143 S CA 1.569 59.819 58.200 0.084 0.000 1.118 143 S CB -0.497 62.739 63.200 0.060 0.000 0.994 143 S HN 0.779 nan 8.310 nan 0.000 0.455 144 K N 1.363 121.811 120.400 0.080 0.000 2.007 144 K HA -0.071 4.249 4.320 -0.000 0.000 0.206 144 K C 2.434 179.102 176.600 0.114 0.000 1.047 144 K CA 1.679 58.013 56.287 0.079 0.000 0.937 144 K CB -0.505 32.031 32.500 0.060 0.000 0.718 144 K HN 0.621 nan 8.250 nan 0.000 0.438 145 Q N 0.779 120.658 119.800 0.131 0.000 2.077 145 Q HA -0.135 4.204 4.340 -0.000 0.000 0.206 145 Q C 2.345 178.469 176.000 0.207 0.000 0.989 145 Q CA 1.754 57.665 55.803 0.181 0.000 0.853 145 Q CB -0.182 28.691 28.738 0.225 0.000 0.907 145 Q HN 0.280 nan 8.270 nan 0.000 0.418 146 L N 0.229 121.551 121.223 0.164 0.000 2.013 146 L HA -0.221 4.119 4.340 -0.000 0.000 0.212 146 L C 2.369 179.246 176.870 0.012 0.000 1.073 146 L CA 0.804 55.700 54.840 0.093 0.000 0.753 146 L CB -0.523 41.611 42.059 0.124 0.000 0.890 146 L HN 0.375 nan 8.230 nan 0.000 0.432 147 L N -0.709 120.535 121.223 0.035 0.000 2.131 147 L HA -0.279 4.061 4.340 -0.000 0.000 0.210 147 L C 2.483 179.314 176.870 -0.064 0.000 1.092 147 L CA 1.963 56.790 54.840 -0.022 0.000 0.759 147 L CB -0.857 41.215 42.059 0.022 0.000 0.903 147 L HN 0.312 nan 8.230 nan 0.000 0.435 148 Y N 0.158 120.405 120.300 -0.088 0.000 2.163 148 Y HA -0.231 4.319 4.550 -0.000 0.000 0.288 148 Y C 2.477 178.297 175.900 -0.133 0.000 1.136 148 Y CA 1.726 59.775 58.100 -0.085 0.000 1.147 148 Y CB -0.344 38.084 38.460 -0.054 0.000 0.987 148 Y HN 0.088 nan 8.280 nan 0.000 0.509 149 L N 0.498 121.630 121.223 -0.151 0.000 2.046 149 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 149 L C 2.640 179.081 176.870 -0.716 0.000 1.077 149 L CA 1.869 56.516 54.840 -0.321 0.000 0.747 149 L CB -0.652 41.337 42.059 -0.117 0.000 0.896 149 L HN 0.359 nan 8.230 nan 0.000 0.432 150 E N 0.337 119.928 120.200 -1.015 0.000 2.130 150 E HA -0.252 4.098 4.350 -0.000 0.000 0.196 150 E C 1.705 177.957 176.600 -0.580 0.000 0.998 150 E CA 1.203 56.825 56.400 -1.298 0.000 0.806 150 E CB 0.227 29.522 29.700 -0.675 0.000 0.738 150 E HN 0.291 nan 8.360 nan 0.000 0.459 151 K N -0.039 120.113 120.400 -0.414 0.000 2.400 151 K HA -0.053 4.267 4.320 -0.000 0.000 0.194 151 K C 0.221 176.666 176.600 -0.259 0.000 1.033 151 K CA -0.052 56.066 56.287 -0.280 0.000 1.021 151 K CB -0.270 32.093 32.500 -0.228 0.000 0.808 151 K HN 0.180 nan 8.250 nan 0.000 0.505 152 Y N 2.755 122.782 120.300 -0.455 0.000 2.632 152 Y HA -0.044 4.506 4.550 -0.000 0.000 0.329 152 Y C -0.147 175.646 175.900 -0.179 0.000 1.174 152 Y CA -0.131 57.757 58.100 -0.354 0.000 1.469 152 Y CB 0.343 38.590 38.460 -0.357 0.000 1.242 152 Y HN -0.120 nan 8.280 nan 0.000 0.540 153 R N 8.019 128.064 120.500 -0.759 0.000 2.255 153 R HA 0.366 4.706 4.340 -0.000 0.000 0.326 153 R C -2.409 173.406 176.300 -0.809 0.000 0.986 153 R CA -1.890 53.878 56.100 -0.554 0.000 0.847 153 R CB 0.786 30.883 30.300 -0.339 0.000 1.111 153 R HN 0.524 nan 8.270 nan 0.000 0.452 154 P HA 0.158 nan 4.420 nan 0.000 0.276 154 P C -0.694 176.521 177.300 -0.141 0.000 1.244 154 P CA -0.492 62.465 63.100 -0.238 0.000 0.801 154 P CB 1.394 33.100 31.700 0.010 0.000 1.006 155 K N 0.574 120.945 120.400 -0.049 0.000 2.202 155 K HA 0.160 4.480 4.320 -0.000 0.000 0.201 155 K C 0.510 177.109 176.600 -0.001 0.000 1.051 155 K CA 0.361 56.631 56.287 -0.029 0.000 0.977 155 K CB -0.155 32.345 32.500 0.000 0.000 0.792 155 K HN 0.152 nan 8.250 nan 0.000 0.469 156 M N 0.053 119.672 119.600 0.032 0.000 2.970 156 M HA -0.155 4.325 4.480 -0.000 0.000 0.202 156 M C -0.803 175.506 176.300 0.015 0.000 0.601 156 M CA 0.812 56.138 55.300 0.043 0.000 0.767 156 M CB -1.429 31.193 32.600 0.037 0.000 2.747 156 M HN 0.064 nan 8.290 nan 0.000 0.312 157 R N 1.017 121.519 120.500 0.003 0.000 3.688 157 R HA 0.498 4.838 4.340 -0.000 0.000 0.194 157 R C -0.231 176.033 176.300 -0.059 0.000 1.677 157 R CA -0.033 56.053 56.100 -0.023 0.000 1.351 157 R CB -0.560 29.731 30.300 -0.015 0.000 1.338 157 R HN 0.296 nan 8.270 nan 0.000 0.731 158 L N 1.303 122.462 121.223 -0.108 0.000 2.568 158 L HA 0.320 4.660 4.340 -0.000 0.000 0.262 158 L C -0.261 176.365 176.870 -0.407 0.000 0.980 158 L CA -0.496 54.190 54.840 -0.257 0.000 0.882 158 L CB 1.394 43.291 42.059 -0.270 0.000 1.198 158 L HN 0.206 nan 8.230 nan 0.000 0.425 159 R N 2.851 123.145 120.500 -0.343 0.000 2.570 159 R HA 0.478 4.818 4.340 -0.000 0.000 0.277 159 R C -1.065 174.964 176.300 -0.452 0.000 1.039 159 R CA 0.980 56.914 56.100 -0.277 0.000 1.065 159 R CB 0.377 30.581 30.300 -0.159 0.000 0.964 159 R HN 0.532 nan 8.270 nan 0.000 0.428 160 F N 0.000 119.932 119.950 -0.030 0.000 2.286 160 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 160 F CA 0.000 57.970 58.000 -0.051 0.000 1.383 160 F CB 0.000 38.958 39.000 -0.069 0.000 1.145 160 F HN 0.000 nan 8.300 nan 0.000 0.574