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 1u69_1_C DATA FIRST_RESID 3 DATA SEQUENCE SKNTICLWYD SAALEAATFY AETFPDSAVL AVHRAPGXXX XXXXXDVLTV DATA SEQUENCE EFRVXGIPCL GLNGGPAFRH SEAFSFQVAT DDQAETDRLW NAIVDNGGEE DATA SEQUENCE SACGWCRDKW GISWQITPRV LSEAIASPDR AAARRAFEAX XTXGRIDIAT DATA SEQUENCE IEKAFK 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.591 174.600 -0.016 0.000 1.055 3 S CA 0.000 58.192 58.200 -0.014 0.000 1.107 3 S CB 0.000 63.188 63.200 -0.020 0.000 0.593 4 K N 2.077 122.468 120.400 -0.014 0.000 2.097 4 K HA 0.062 4.382 4.320 0.000 0.000 0.206 4 K C 0.355 176.944 176.600 -0.018 0.000 1.049 4 K CA 1.632 57.911 56.287 -0.014 0.000 0.933 4 K CB 0.065 32.558 32.500 -0.012 0.000 0.717 4 K HN 0.473 nan 8.250 nan 0.000 0.442 5 N N -0.417 118.271 118.700 -0.020 0.000 2.410 5 N HA 0.252 4.992 4.740 0.000 0.000 0.287 5 N C -1.888 173.603 175.510 -0.032 0.000 1.044 5 N CA -0.372 52.663 53.050 -0.025 0.000 0.881 5 N CB 1.910 40.385 38.487 -0.020 0.000 1.405 5 N HN -0.059 nan 8.380 nan 0.000 0.490 6 T N 3.537 118.065 114.554 -0.043 0.000 2.841 6 T HA 0.453 4.803 4.350 0.000 0.000 0.283 6 T C 0.039 174.695 174.700 -0.074 0.000 1.000 6 T CA -0.558 61.506 62.100 -0.059 0.000 0.977 6 T CB 0.884 69.716 68.868 -0.060 0.000 0.979 6 T HN 0.284 nan 8.240 nan 0.000 0.446 7 I N 2.271 122.788 120.570 -0.087 0.000 2.379 7 I HA 0.182 4.352 4.170 0.000 0.000 0.290 7 I C 0.522 176.562 176.117 -0.128 0.000 1.063 7 I CA -0.457 60.773 61.300 -0.118 0.000 1.351 7 I CB 0.314 38.276 38.000 -0.063 0.000 1.410 7 I HN 0.693 nan 8.210 nan 0.000 0.505 8 C N 8.652 127.876 119.300 -0.127 0.000 2.281 8 C HA 0.621 5.081 4.460 0.000 0.000 0.325 8 C C -0.039 174.926 174.990 -0.042 0.000 1.282 8 C CA -0.520 58.466 59.018 -0.054 0.000 1.640 8 C CB -0.497 27.223 27.740 -0.033 0.000 2.288 8 C HN 0.648 nan 8.230 nan 0.000 0.507 9 L N 6.123 127.400 121.223 0.090 0.000 2.341 9 L HA 0.498 4.838 4.340 0.000 0.000 0.278 9 L C -0.257 176.717 176.870 0.172 0.000 1.005 9 L CA -0.470 54.451 54.840 0.135 0.000 0.818 9 L CB 1.248 43.428 42.059 0.202 0.000 1.259 9 L HN 0.678 nan 8.230 nan 0.000 0.418 10 W N 3.548 124.816 121.300 -0.054 0.000 2.287 10 W HA 0.337 4.997 4.660 0.000 0.000 0.313 10 W C -1.357 175.048 176.519 -0.189 0.000 1.267 10 W CA -0.159 57.159 57.345 -0.045 0.000 1.201 10 W CB 1.000 30.408 29.460 -0.086 0.000 1.196 10 W HN 0.370 nan 8.180 nan 0.000 0.536 11 Y N 2.641 123.033 120.300 0.152 0.000 2.536 11 Y HA 0.110 4.660 4.550 0.000 0.000 0.347 11 Y C -0.032 175.977 175.900 0.182 0.000 1.000 11 Y CA -0.894 57.346 58.100 0.233 0.000 1.051 11 Y CB 1.392 39.900 38.460 0.081 0.000 1.259 11 Y HN 0.232 nan 8.280 nan 0.000 0.468 12 D N 1.227 121.882 120.400 0.425 0.000 2.500 12 D HA 0.195 4.835 4.640 0.000 0.000 0.219 12 D C 0.153 176.598 176.300 0.243 0.000 1.137 12 D CA 0.445 54.628 54.000 0.305 0.000 0.946 12 D CB -0.068 40.907 40.800 0.292 0.000 1.022 12 D HN 0.652 nan 8.370 nan 0.000 0.518 13 S N 1.978 117.774 115.700 0.160 0.000 3.587 13 S HA -0.238 4.232 4.470 0.000 0.000 0.337 13 S C 0.487 175.138 174.600 0.085 0.000 1.119 13 S CA 0.801 59.059 58.200 0.097 0.000 0.976 13 S CB -2.030 61.226 63.200 0.093 0.000 0.922 13 S HN 0.938 nan 8.310 nan 0.000 0.503 14 A N -1.403 121.457 122.820 0.067 0.000 2.596 14 A HA 0.850 5.170 4.320 0.000 0.000 0.276 14 A C 1.633 178.909 177.584 -0.514 0.000 0.962 14 A CA 0.730 52.727 52.037 -0.067 0.000 1.010 14 A CB -0.465 18.665 19.000 0.216 0.000 1.220 14 A HN 1.712 nan 8.150 nan 0.000 0.549 15 A N 0.042 122.550 122.820 -0.519 0.000 1.908 15 A HA -0.070 4.250 4.320 0.000 0.000 0.218 15 A C 1.931 179.057 177.584 -0.765 0.000 1.181 15 A CA 1.953 53.453 52.037 -0.896 0.000 0.627 15 A CB -0.395 18.393 19.000 -0.353 0.000 0.818 15 A HN 0.933 nan 8.150 nan 0.000 0.445 16 L N -0.041 120.908 121.223 -0.456 0.000 2.072 16 L HA -0.082 4.258 4.340 0.000 0.000 0.205 16 L C 2.268 178.885 176.870 -0.422 0.000 1.079 16 L CA 2.506 57.123 54.840 -0.373 0.000 0.752 16 L CB -0.694 41.237 42.059 -0.213 0.000 0.906 16 L HN 0.608 nan 8.230 nan 0.000 0.436 17 E N -0.475 119.495 120.200 -0.383 0.000 2.058 17 E HA -0.276 4.074 4.350 0.000 0.000 0.194 17 E C 2.024 178.275 176.600 -0.581 0.000 0.997 17 E CA 1.400 57.623 56.400 -0.295 0.000 0.801 17 E CB -0.121 29.548 29.700 -0.053 0.000 0.746 17 E HN 0.598 nan 8.360 nan 0.000 0.450 18 A N 1.201 123.285 122.820 -1.226 0.000 1.873 18 A HA -0.059 4.261 4.320 0.000 0.000 0.215 18 A C 2.420 179.048 177.584 -1.592 0.000 1.186 18 A CA 1.847 52.674 52.037 -2.017 0.000 0.616 18 A CB -0.812 16.771 19.000 -2.360 0.000 0.823 18 A HN 0.419 nan 8.150 nan 0.000 0.442 19 A N -1.068 120.984 122.820 -1.280 0.000 1.933 19 A HA -0.099 4.221 4.320 0.000 0.000 0.218 19 A C 2.303 179.574 177.584 -0.522 0.000 1.175 19 A CA 2.361 53.743 52.037 -1.091 0.000 0.628 19 A CB -1.239 17.138 19.000 -1.038 0.000 0.814 19 A HN 0.432 nan 8.150 nan 0.000 0.444 20 T N -0.931 113.376 114.554 -0.411 0.000 2.737 20 T HA -0.097 4.253 4.350 0.000 0.000 0.265 20 T C 1.606 176.243 174.700 -0.106 0.000 1.038 20 T CA 1.473 63.458 62.100 -0.193 0.000 1.144 20 T CB -0.385 68.396 68.868 -0.145 0.000 0.866 20 T HN 0.490 nan 8.240 nan 0.000 0.434 21 F N 1.465 121.248 119.950 -0.278 0.000 2.095 21 F HA -0.180 4.347 4.527 0.000 0.000 0.298 21 F C 1.895 177.677 175.800 -0.030 0.000 1.104 21 F CA 1.146 59.062 58.000 -0.141 0.000 1.232 21 F CB -0.584 38.394 39.000 -0.036 0.000 0.987 21 F HN 0.165 nan 8.300 nan 0.000 0.475 22 Y N 0.488 120.716 120.300 -0.120 0.000 2.224 22 Y HA -0.052 4.498 4.550 -0.000 0.000 0.289 22 Y C 2.678 178.561 175.900 -0.029 0.000 1.146 22 Y CA 0.552 58.633 58.100 -0.033 0.000 1.182 22 Y CB -1.826 36.772 38.460 0.231 0.000 0.983 22 Y HN 0.170 nan 8.280 nan 0.000 0.524 23 A N 0.176 123.048 122.820 0.088 0.000 1.972 23 A HA -0.181 4.139 4.320 0.000 0.000 0.219 23 A C 2.043 179.605 177.584 -0.036 0.000 1.169 23 A CA 1.704 53.773 52.037 0.053 0.000 0.635 23 A CB -0.580 18.436 19.000 0.027 0.000 0.810 23 A HN 0.525 nan 8.150 nan 0.000 0.446 24 E N -1.238 118.890 120.200 -0.119 0.000 2.285 24 E HA -0.045 4.306 4.350 0.000 0.000 0.194 24 E C 1.679 178.120 176.600 -0.265 0.000 0.997 24 E CA 1.242 57.550 56.400 -0.153 0.000 0.845 24 E CB 0.000 29.627 29.700 -0.122 0.000 0.782 24 E HN 0.563 nan 8.360 nan 0.000 0.491 25 T N 0.000 114.275 114.554 -0.466 0.000 2.983 25 T HA 0.101 4.451 4.350 0.000 0.000 0.250 25 T C 0.048 174.312 174.700 -0.727 0.000 1.037 25 T CA 0.523 62.154 62.100 -0.782 0.000 1.142 25 T CB 0.139 68.134 68.868 -1.455 0.000 0.876 25 T HN -0.084 nan 8.240 nan 0.000 0.455 26 F N 1.812 121.650 119.950 -0.187 0.000 2.507 26 F HA 0.511 5.038 4.527 -0.000 0.000 0.327 26 F C -2.224 173.530 175.800 -0.077 0.000 1.068 26 F CA -2.928 54.994 58.000 -0.130 0.000 0.965 26 F CB 0.770 39.690 39.000 -0.134 0.000 1.192 26 F HN -0.184 nan 8.300 nan 0.000 0.476 27 P HA 0.064 nan 4.420 nan 0.000 0.274 27 P C -0.418 176.921 177.300 0.066 0.000 1.246 27 P CA -0.056 63.085 63.100 0.068 0.000 0.795 27 P CB 0.692 32.421 31.700 0.049 0.000 1.006 28 D N -0.661 119.763 120.400 0.041 0.000 2.686 28 D HA -0.143 4.497 4.640 0.000 0.000 0.235 28 D C -1.063 175.266 176.300 0.047 0.000 1.160 28 D CA 0.993 55.013 54.000 0.033 0.000 0.645 28 D CB -1.453 39.359 40.800 0.019 0.000 1.039 28 D HN 0.284 nan 8.370 nan 0.000 0.423 29 S N -0.608 115.134 115.700 0.070 0.000 2.548 29 S HA 0.978 5.448 4.470 0.000 0.000 0.286 29 S C -0.599 174.058 174.600 0.096 0.000 1.098 29 S CA -0.193 58.071 58.200 0.107 0.000 0.930 29 S CB 2.290 65.591 63.200 0.167 0.000 1.070 29 S HN 0.765 nan 8.310 nan 0.000 0.480 30 A N 1.382 124.277 122.820 0.126 0.000 2.599 30 A HA 0.665 4.985 4.320 0.000 0.000 0.294 30 A C -1.434 176.230 177.584 0.134 0.000 1.055 30 A CA -0.628 51.466 52.037 0.094 0.000 0.683 30 A CB 0.766 19.804 19.000 0.063 0.000 1.278 30 A HN 0.612 nan 8.150 nan 0.000 0.412 31 V N 3.027 122.987 119.914 0.077 0.000 2.461 31 V HA 0.254 4.374 4.120 0.000 0.000 0.275 31 V C 0.929 177.057 176.094 0.056 0.000 1.047 31 V CA 0.067 62.412 62.300 0.075 0.000 0.955 31 V CB 0.780 32.597 31.823 -0.010 0.000 0.988 31 V HN 0.811 nan 8.190 nan 0.000 0.471 32 L N 3.617 124.885 121.223 0.075 0.000 2.362 32 L HA 0.599 4.939 4.340 0.000 0.000 0.204 32 L C 0.843 177.709 176.870 -0.006 0.000 1.060 32 L CA 0.793 55.657 54.840 0.039 0.000 0.827 32 L CB 0.149 42.241 42.059 0.055 0.000 1.027 32 L HN 0.748 nan 8.230 nan 0.000 0.474 33 A N -0.482 122.313 122.820 -0.042 0.000 2.605 33 A HA 0.657 4.977 4.320 0.000 0.000 0.294 33 A C -1.560 175.849 177.584 -0.292 0.000 1.062 33 A CA -0.389 51.542 52.037 -0.176 0.000 0.682 33 A CB 1.593 20.474 19.000 -0.199 0.000 1.278 33 A HN -0.206 nan 8.150 nan 0.000 0.410 34 V N 2.937 122.609 119.914 -0.402 0.000 2.588 34 V HA 0.576 4.696 4.120 0.000 0.000 0.304 34 V C -1.048 174.789 176.094 -0.429 0.000 1.042 34 V CA -0.620 61.486 62.300 -0.323 0.000 0.877 34 V CB 1.811 33.538 31.823 -0.159 0.000 0.996 34 V HN 0.904 nan 8.190 nan 0.000 0.425 35 H N 3.693 122.760 119.070 -0.004 0.000 2.529 35 H HA 0.631 5.187 4.556 0.000 0.000 0.348 35 H C -0.467 174.854 175.328 -0.012 0.000 1.079 35 H CA -0.897 55.148 56.048 -0.006 0.000 1.198 35 H CB 2.090 31.850 29.762 -0.003 0.000 1.521 35 H HN 0.434 nan 8.280 nan 0.000 0.514 36 R N 0.718 121.280 120.500 0.104 0.000 2.543 36 R HA 0.479 4.819 4.340 0.000 0.000 0.268 36 R C 0.195 176.523 176.300 0.048 0.000 1.067 36 R CA -0.927 55.205 56.100 0.052 0.000 1.142 36 R CB 0.402 30.721 30.300 0.031 0.000 1.110 36 R HN 0.749 nan 8.270 nan 0.000 0.549 37 A N 2.434 125.270 122.820 0.026 0.000 2.531 37 A HA 0.217 4.537 4.320 0.000 0.000 0.236 37 A C -1.171 176.421 177.584 0.014 0.000 1.062 37 A CA -0.788 51.258 52.037 0.016 0.000 0.760 37 A CB -0.451 18.555 19.000 0.010 0.000 0.995 37 A HN 0.582 nan 8.150 nan 0.000 0.501 38 P HA -0.059 nan 4.420 nan 0.000 0.222 38 P C 1.149 178.453 177.300 0.007 0.000 1.142 38 P CA 1.235 64.337 63.100 0.004 0.000 0.788 38 P CB -0.318 31.381 31.700 -0.001 0.000 0.767 49 V N 3.422 123.327 119.914 -0.014 0.000 2.493 49 V HA 0.106 4.226 4.120 0.000 0.000 0.292 49 V C 1.454 177.541 176.094 -0.012 0.000 1.016 49 V CA 0.373 62.662 62.300 -0.018 0.000 1.097 49 V CB 0.989 32.786 31.823 -0.044 0.000 0.947 49 V HN 0.361 nan 8.190 nan 0.000 0.479 50 L N 5.541 126.768 121.223 0.007 0.000 2.200 50 L HA 0.235 4.575 4.340 0.000 0.000 0.200 50 L C 1.198 178.068 176.870 -0.000 0.000 1.072 50 L CA 1.798 56.636 54.840 -0.003 0.000 0.787 50 L CB 0.158 42.222 42.059 0.007 0.000 0.957 50 L HN 0.888 nan 8.230 nan 0.000 0.459 51 T N -2.789 111.799 114.554 0.057 0.000 2.896 51 T HA 0.691 5.041 4.350 0.000 0.000 0.297 51 T C -0.918 173.844 174.700 0.103 0.000 1.108 51 T CA -0.686 61.468 62.100 0.090 0.000 1.004 51 T CB 1.785 70.730 68.868 0.130 0.000 1.159 51 T HN -0.145 nan 8.240 nan 0.000 0.499 52 V N 1.526 121.515 119.914 0.125 0.000 2.577 52 V HA 0.457 4.577 4.120 0.000 0.000 0.303 52 V C -0.360 175.894 176.094 0.267 0.000 1.042 52 V CA -0.885 61.486 62.300 0.118 0.000 0.872 52 V CB 1.688 33.533 31.823 0.036 0.000 0.998 52 V HN 0.996 nan 8.190 nan 0.000 0.423 53 E N 4.685 124.997 120.200 0.187 0.000 2.227 53 E HA 0.668 5.018 4.350 0.000 0.000 0.282 53 E C -1.086 175.672 176.600 0.263 0.000 1.015 53 E CA -0.213 56.289 56.400 0.170 0.000 0.823 53 E CB 1.570 31.340 29.700 0.117 0.000 1.081 53 E HN 0.607 nan 8.360 nan 0.000 0.396 54 F N -0.306 119.672 119.950 0.047 0.000 2.686 54 F HA 0.588 5.115 4.527 -0.000 0.000 0.311 54 F C -1.100 174.739 175.800 0.065 0.000 1.128 54 F CA -1.389 56.642 58.000 0.052 0.000 0.946 54 F CB 1.420 40.458 39.000 0.065 0.000 1.336 54 F HN 0.172 nan 8.300 nan 0.000 0.457 55 R N 2.066 122.696 120.500 0.217 0.000 2.562 55 R HA 0.854 5.194 4.340 0.000 0.000 0.298 55 R C -1.879 174.521 176.300 0.168 0.000 0.961 55 R CA -0.654 55.497 56.100 0.085 0.000 0.881 55 R CB 2.154 32.487 30.300 0.056 0.000 1.159 55 R HN 0.756 nan 8.270 nan 0.000 0.450 59 I N 3.832 124.375 120.570 -0.046 0.000 2.452 59 I HA 0.277 4.447 4.170 0.000 0.000 0.287 59 I C -2.092 173.987 176.117 -0.062 0.000 1.079 59 I CA -2.698 58.582 61.300 -0.034 0.000 1.387 59 I CB 0.580 38.577 38.000 -0.005 0.000 1.404 59 I HN 0.003 nan 8.210 nan 0.000 0.522 60 P HA 0.228 nan 4.420 nan 0.000 0.282 60 P C -0.848 176.344 177.300 -0.181 0.000 1.262 60 P CA -0.175 62.862 63.100 -0.105 0.000 0.773 60 P CB 0.895 32.557 31.700 -0.063 0.000 0.879 61 C N 3.777 122.851 119.300 -0.376 0.000 2.779 61 C HA 0.682 5.142 4.460 0.000 0.000 0.314 61 C C -0.286 174.367 174.990 -0.561 0.000 1.231 61 C CA -0.458 58.204 59.018 -0.594 0.000 1.652 61 C CB 1.597 28.610 27.740 -1.212 0.000 2.198 61 C HN 0.517 nan 8.230 nan 0.000 0.483 62 L N 1.826 122.869 121.223 -0.299 0.000 2.406 62 L HA 0.760 5.100 4.340 0.000 0.000 0.272 62 L C 0.025 177.018 176.870 0.204 0.000 0.980 62 L CA 0.212 55.038 54.840 -0.025 0.000 0.831 62 L CB 1.323 43.383 42.059 0.003 0.000 1.253 62 L HN 0.874 nan 8.230 nan 0.000 0.406 63 G N 4.514 113.593 108.800 0.465 0.000 2.335 63 G HA2 0.533 4.493 3.960 0.000 0.000 0.316 63 G HA3 0.533 4.493 3.960 0.000 0.000 0.316 63 G C -1.663 173.387 174.900 0.250 0.000 1.129 63 G CA -0.421 45.004 45.100 0.542 0.000 0.899 63 G HN 0.553 nan 8.290 nan 0.000 0.448 64 L N 2.251 123.567 121.223 0.155 0.000 2.313 64 L HA 0.493 4.833 4.340 0.000 0.000 0.283 64 L C -0.644 176.097 176.870 -0.216 0.000 1.013 64 L CA -1.180 53.589 54.840 -0.119 0.000 0.816 64 L CB 1.467 43.324 42.059 -0.338 0.000 1.236 64 L HN 0.325 nan 8.230 nan 0.000 0.419 65 N N 4.211 122.813 118.700 -0.164 0.000 2.482 65 N HA 0.367 5.107 4.740 0.000 0.000 0.242 65 N C 0.569 175.938 175.510 -0.235 0.000 1.100 65 N CA 0.262 53.231 53.050 -0.134 0.000 0.946 65 N CB 1.305 39.764 38.487 -0.047 0.000 1.227 65 N HN 0.865 nan 8.380 nan 0.000 0.508 66 G N 0.093 108.647 108.800 -0.411 0.000 3.735 66 G HA2 0.444 4.404 3.960 0.000 0.000 0.283 66 G HA3 0.444 4.404 3.960 0.000 0.000 0.283 66 G C 0.699 175.771 174.900 0.286 0.000 1.007 66 G CA 0.107 45.056 45.100 -0.253 0.000 0.821 66 G HN 0.753 nan 8.290 nan 0.000 0.505 67 G N 0.863 109.804 108.800 0.235 0.000 2.782 67 G HA2 -0.144 3.817 3.960 0.000 0.000 0.228 67 G HA3 -0.144 3.817 3.960 0.000 0.000 0.228 67 G C -1.482 173.646 174.900 0.380 0.000 1.372 67 G CA -0.158 45.103 45.100 0.267 0.000 0.862 67 G HN 0.099 nan 8.290 nan 0.000 0.547 68 P HA 0.221 nan 4.420 nan 0.000 0.249 68 P C 1.636 178.919 177.300 -0.027 0.000 1.241 68 P CA 1.374 64.552 63.100 0.131 0.000 0.781 68 P CB -0.055 31.690 31.700 0.075 0.000 1.088 69 A N -0.333 122.410 122.820 -0.128 0.000 1.948 69 A HA -0.116 4.204 4.320 0.000 0.000 0.220 69 A C 0.810 177.848 177.584 -0.909 0.000 1.177 69 A CA 1.212 52.913 52.037 -0.559 0.000 0.636 69 A CB -1.101 17.438 19.000 -0.768 0.000 0.815 69 A HN 0.205 nan 8.150 nan 0.000 0.449 70 F N -0.967 118.645 119.950 -0.563 0.000 2.495 70 F HA 0.559 5.086 4.527 0.000 0.000 0.327 70 F C 0.459 176.020 175.800 -0.397 0.000 1.103 70 F CA -0.869 56.753 58.000 -0.630 0.000 0.949 70 F CB 1.806 40.146 39.000 -1.100 0.000 1.142 70 F HN -0.058 nan 8.300 nan 0.000 0.457 71 R N 1.931 122.375 120.500 -0.094 0.000 2.514 71 R HA 0.383 4.723 4.340 0.000 0.000 0.301 71 R C -0.738 175.505 176.300 -0.096 0.000 0.962 71 R CA -1.067 54.998 56.100 -0.059 0.000 0.882 71 R CB 1.306 31.608 30.300 0.003 0.000 1.143 71 R HN 0.583 nan 8.270 nan 0.000 0.452 72 H N 0.821 119.947 119.070 0.093 0.000 2.771 72 H HA 0.158 4.714 4.556 0.000 0.000 0.364 72 H C 0.457 175.844 175.328 0.098 0.000 1.133 72 H CA 0.457 56.565 56.048 0.101 0.000 1.423 72 H CB 1.458 31.306 29.762 0.144 0.000 1.425 72 H HN 0.708 nan 8.280 nan 0.000 0.606 73 S N 0.604 116.446 115.700 0.237 0.000 2.671 73 S HA 0.177 4.647 4.470 0.000 0.000 0.277 73 S C 0.494 175.209 174.600 0.191 0.000 1.165 73 S CA -0.919 57.383 58.200 0.170 0.000 0.822 73 S CB 1.648 64.909 63.200 0.101 0.000 1.150 73 S HN 0.485 nan 8.310 nan 0.000 0.479 74 E N 0.727 121.024 120.200 0.161 0.000 2.463 74 E HA 0.092 4.442 4.350 0.000 0.000 0.201 74 E C 1.960 178.689 176.600 0.215 0.000 1.045 74 E CA 1.041 57.576 56.400 0.226 0.000 0.872 74 E CB -0.522 29.216 29.700 0.064 0.000 0.797 74 E HN 0.697 nan 8.360 nan 0.000 0.538 75 A N 0.509 123.418 122.820 0.148 0.000 1.978 75 A HA -0.147 4.173 4.320 0.000 0.000 0.220 75 A C 0.803 178.486 177.584 0.165 0.000 1.170 75 A CA 0.848 52.964 52.037 0.131 0.000 0.636 75 A CB -0.307 18.749 19.000 0.094 0.000 0.810 75 A HN 0.321 nan 8.150 nan 0.000 0.448 76 F N 0.422 120.383 119.950 0.020 0.000 2.495 76 F HA 0.577 5.104 4.527 -0.000 0.000 0.327 76 F C -0.109 175.604 175.800 -0.145 0.000 1.103 76 F CA -0.499 57.448 58.000 -0.090 0.000 0.949 76 F CB 1.853 40.765 39.000 -0.147 0.000 1.142 76 F HN 0.085 nan 8.300 nan 0.000 0.457 77 S N 4.003 118.851 115.700 -1.420 0.000 2.550 77 S HA 0.636 5.106 4.470 0.000 0.000 0.270 77 S C -1.538 172.126 174.600 -1.561 0.000 1.145 77 S CA -0.792 56.544 58.200 -1.441 0.000 0.852 77 S CB 1.162 63.853 63.200 -0.847 0.000 1.119 77 S HN 0.435 nan 8.310 nan 0.000 0.465 78 F N 1.793 121.005 119.950 -1.230 0.000 2.411 78 F HA 0.475 5.002 4.527 0.000 0.000 0.355 78 F C 0.790 176.284 175.800 -0.510 0.000 1.117 78 F CA -0.248 57.258 58.000 -0.824 0.000 1.139 78 F CB 1.420 39.790 39.000 -1.049 0.000 1.120 78 F HN 0.719 nan 8.300 nan 0.000 0.493 79 Q N 3.671 123.369 119.800 -0.170 0.000 2.368 79 Q HA 0.510 4.850 4.340 0.000 0.000 0.256 79 Q C -1.515 174.460 176.000 -0.041 0.000 0.980 79 Q CA -0.516 55.201 55.803 -0.143 0.000 0.887 79 Q CB 1.164 29.801 28.738 -0.168 0.000 1.221 79 Q HN 0.510 nan 8.270 nan 0.000 0.458 80 V N 3.260 123.182 119.914 0.013 0.000 2.370 80 V HA 0.506 4.626 4.120 0.000 0.000 0.279 80 V C 0.018 176.131 176.094 0.032 0.000 1.029 80 V CA -0.739 61.579 62.300 0.029 0.000 0.870 80 V CB 1.091 32.966 31.823 0.086 0.000 0.984 80 V HN 0.866 nan 8.190 nan 0.000 0.451 81 A N 4.362 127.191 122.820 0.015 0.000 2.354 81 A HA 0.657 4.977 4.320 0.000 0.000 0.281 81 A C 0.581 178.181 177.584 0.027 0.000 1.174 81 A CA -0.176 51.870 52.037 0.015 0.000 0.828 81 A CB 0.102 19.103 19.000 0.002 0.000 1.099 81 A HN 0.943 nan 8.150 nan 0.000 0.516 82 T N -0.645 113.927 114.554 0.030 0.000 2.918 82 T HA 0.548 4.898 4.350 0.000 0.000 0.286 82 T C -0.264 174.444 174.700 0.014 0.000 1.026 82 T CA -0.622 61.497 62.100 0.032 0.000 1.031 82 T CB 1.663 70.560 68.868 0.048 0.000 1.046 82 T HN 0.379 nan 8.240 nan 0.000 0.479 83 D N 0.674 121.081 120.400 0.012 0.000 2.355 83 D HA 0.193 4.833 4.640 0.000 0.000 0.206 83 D C 0.110 176.408 176.300 -0.003 0.000 1.010 83 D CA 0.617 54.618 54.000 0.002 0.000 0.875 83 D CB 0.294 41.096 40.800 0.003 0.000 0.966 83 D HN 0.863 nan 8.370 nan 0.000 0.512 84 D N -1.956 118.444 120.400 0.000 0.000 2.713 84 D HA 0.061 4.701 4.640 0.000 0.000 0.306 84 D C 0.600 176.897 176.300 -0.004 0.000 1.299 84 D CA -0.582 53.415 54.000 -0.005 0.000 0.823 84 D CB 0.753 41.550 40.800 -0.004 0.000 1.353 84 D HN -0.360 nan 8.370 nan 0.000 0.447 85 Q N -0.058 119.735 119.800 -0.010 0.000 2.167 85 Q HA 0.109 4.449 4.340 0.000 0.000 0.202 85 Q C 1.899 177.895 176.000 -0.007 0.000 0.970 85 Q CA 2.425 58.218 55.803 -0.016 0.000 0.855 85 Q CB -0.596 28.129 28.738 -0.022 0.000 0.911 85 Q HN 0.582 nan 8.270 nan 0.000 0.438 86 A N 0.377 123.196 122.820 -0.002 0.000 1.877 86 A HA -0.245 4.075 4.320 0.000 0.000 0.216 86 A C 2.042 179.632 177.584 0.010 0.000 1.186 86 A CA 1.771 53.809 52.037 0.003 0.000 0.620 86 A CB -0.730 18.271 19.000 0.000 0.000 0.822 86 A HN 0.578 nan 8.150 nan 0.000 0.443 87 E N -0.892 119.315 120.200 0.013 0.000 2.072 87 E HA -0.140 4.210 4.350 0.000 0.000 0.191 87 E C 1.983 178.611 176.600 0.045 0.000 0.985 87 E CA 1.513 57.927 56.400 0.023 0.000 0.801 87 E CB -0.146 29.569 29.700 0.025 0.000 0.750 87 E HN 0.551 nan 8.360 nan 0.000 0.452 88 T N 1.333 115.911 114.554 0.041 0.000 2.684 88 T HA -0.162 4.188 4.350 0.000 0.000 0.267 88 T C 1.204 175.959 174.700 0.091 0.000 1.036 88 T CA 1.604 63.740 62.100 0.059 0.000 1.148 88 T CB -0.338 68.534 68.868 0.006 0.000 0.863 88 T HN 0.212 nan 8.240 nan 0.000 0.436 89 D N 0.383 120.814 120.400 0.051 0.000 2.144 89 D HA -0.026 4.614 4.640 0.000 0.000 0.200 89 D C 2.205 178.577 176.300 0.120 0.000 0.978 89 D CA 0.720 54.766 54.000 0.078 0.000 0.833 89 D CB -0.304 40.515 40.800 0.031 0.000 0.961 89 D HN 0.316 nan 8.370 nan 0.000 0.470 90 R N 0.471 121.010 120.500 0.066 0.000 2.073 90 R HA -0.065 4.275 4.340 0.000 0.000 0.234 90 R C 2.277 178.588 176.300 0.017 0.000 1.134 90 R CA 0.964 57.081 56.100 0.028 0.000 0.952 90 R CB -0.228 30.066 30.300 -0.009 0.000 0.850 90 R HN 0.164 nan 8.270 nan 0.000 0.433 91 L N -0.677 120.571 121.223 0.042 0.000 2.095 91 L HA -0.151 4.189 4.340 0.000 0.000 0.204 91 L C 2.547 179.476 176.870 0.098 0.000 1.080 91 L CA 0.882 55.725 54.840 0.005 0.000 0.759 91 L CB -0.794 41.326 42.059 0.102 0.000 0.914 91 L HN 0.455 nan 8.230 nan 0.000 0.439 92 W N 2.084 123.388 121.300 0.007 0.000 2.317 92 W HA -0.257 4.403 4.660 -0.000 0.000 0.318 92 W C 2.165 178.698 176.519 0.024 0.000 1.227 92 W CA 1.930 59.295 57.345 0.033 0.000 1.269 92 W CB -0.297 29.189 29.460 0.043 0.000 1.155 92 W HN 0.273 nan 8.180 nan 0.000 0.484 93 N N 0.742 119.599 118.700 0.261 0.000 2.166 93 N HA -0.151 4.590 4.740 0.000 0.000 0.186 93 N C 1.887 177.410 175.510 0.022 0.000 1.019 93 N CA 2.210 55.338 53.050 0.131 0.000 0.856 93 N CB -1.098 37.471 38.487 0.136 0.000 0.993 93 N HN 0.200 nan 8.380 nan 0.000 0.426 94 A N 1.053 123.878 122.820 0.009 0.000 1.858 94 A HA -0.088 4.232 4.320 0.000 0.000 0.216 94 A C 2.327 179.988 177.584 0.128 0.000 1.190 94 A CA 1.113 53.173 52.037 0.038 0.000 0.617 94 A CB -0.725 18.204 19.000 -0.118 0.000 0.827 94 A HN 0.217 nan 8.150 nan 0.000 0.443 95 I N -0.667 119.912 120.570 0.015 0.000 2.202 95 I HA -0.182 3.988 4.170 0.000 0.000 0.242 95 I C 2.350 178.394 176.117 -0.122 0.000 1.091 95 I CA 1.055 62.356 61.300 0.000 0.000 1.368 95 I CB -0.289 37.623 38.000 -0.148 0.000 1.058 95 I HN 0.150 nan 8.210 nan 0.000 0.410 96 V N 0.641 120.408 119.914 -0.245 0.000 2.358 96 V HA -0.257 3.863 4.120 0.000 0.000 0.246 96 V C 1.891 177.894 176.094 -0.153 0.000 1.047 96 V CA 1.906 64.046 62.300 -0.267 0.000 1.035 96 V CB -0.632 30.936 31.823 -0.425 0.000 0.658 96 V HN 0.383 nan 8.190 nan 0.000 0.452 97 D N -0.084 120.254 120.400 -0.103 0.000 2.269 97 D HA -0.074 4.566 4.640 0.000 0.000 0.208 97 D C 1.315 177.547 176.300 -0.114 0.000 0.963 97 D CA 0.670 54.626 54.000 -0.073 0.000 0.864 97 D CB -0.436 40.348 40.800 -0.027 0.000 0.936 97 D HN 0.358 nan 8.370 nan 0.000 0.505 98 N N 0.378 118.977 118.700 -0.168 0.000 3.303 98 N HA 0.177 4.917 4.740 0.000 0.000 0.304 98 N C 0.602 175.892 175.510 -0.366 0.000 1.302 98 N CA 0.277 53.144 53.050 -0.305 0.000 1.213 98 N CB -0.577 37.581 38.487 -0.548 0.000 1.481 98 N HN 0.097 nan 8.380 nan 0.000 0.546 99 G N 0.163 108.811 108.800 -0.254 0.000 2.225 99 G HA2 -0.222 3.738 3.960 0.000 0.000 0.267 99 G HA3 -0.222 3.738 3.960 0.000 0.000 0.267 99 G C 0.521 175.285 174.900 -0.227 0.000 1.024 99 G CA 0.345 45.301 45.100 -0.241 0.000 0.784 99 G HN 0.747 nan 8.290 nan 0.000 0.507 100 G N -1.521 107.164 108.800 -0.191 0.000 2.671 100 G HA2 0.703 4.663 3.960 0.000 0.000 0.275 100 G HA3 0.703 4.663 3.960 0.000 0.000 0.275 100 G C -0.604 174.233 174.900 -0.104 0.000 1.368 100 G CA -0.388 44.629 45.100 -0.139 0.000 1.044 100 G HN 0.256 nan 8.290 nan 0.000 0.543 101 E N -0.170 119.976 120.200 -0.090 0.000 2.331 101 E HA 0.254 4.604 4.350 0.000 0.000 0.275 101 E C -0.945 175.588 176.600 -0.112 0.000 0.895 101 E CA -0.488 55.874 56.400 -0.063 0.000 0.753 101 E CB 2.489 32.186 29.700 -0.005 0.000 1.216 101 E HN 0.557 nan 8.360 nan 0.000 0.434 102 E N 0.806 120.972 120.200 -0.057 0.000 2.331 102 E HA 0.395 4.745 4.350 0.000 0.000 0.272 102 E C -0.247 176.441 176.600 0.147 0.000 1.036 102 E CA -0.080 56.334 56.400 0.024 0.000 0.864 102 E CB 1.726 31.585 29.700 0.266 0.000 1.035 102 E HN 0.253 nan 8.360 nan 0.000 0.408 103 S N 0.410 116.273 115.700 0.272 0.000 2.971 103 S HA 0.729 5.199 4.470 0.000 0.000 0.320 103 S C -1.283 173.515 174.600 0.331 0.000 1.111 103 S CA -0.382 57.974 58.200 0.259 0.000 0.870 103 S CB 1.162 64.506 63.200 0.240 0.000 1.331 103 S HN 0.547 nan 8.310 nan 0.000 0.635 104 A N -0.198 122.751 122.820 0.216 0.000 2.293 104 A HA 0.572 4.892 4.320 0.000 0.000 0.302 104 A C 0.601 178.338 177.584 0.256 0.000 1.119 104 A CA 0.072 52.206 52.037 0.162 0.000 0.823 104 A CB -0.624 18.390 19.000 0.023 0.000 1.097 104 A HN 1.596 nan 8.150 nan 0.000 0.491 105 C N 0.369 119.787 119.300 0.197 0.000 4.350 105 C HA -0.057 4.403 4.460 0.000 0.000 0.302 105 C C 1.662 176.877 174.990 0.375 0.000 1.390 105 C CA 0.866 60.019 59.018 0.226 0.000 2.016 105 C CB -2.504 25.356 27.740 0.199 0.000 1.271 105 C HN 2.811 nan 8.230 nan 0.000 0.760 106 G N -2.574 106.426 108.800 0.333 0.000 2.176 106 G HA2 -0.306 3.654 3.960 0.000 0.000 0.253 106 G HA3 -0.306 3.654 3.960 0.000 0.000 0.253 106 G C -0.196 175.052 174.900 0.580 0.000 0.979 106 G CA 0.302 45.616 45.100 0.356 0.000 0.641 106 G HN 0.792 nan 8.290 nan 0.000 0.530 107 W N 0.894 122.411 121.300 0.363 0.000 2.261 107 W HA 0.642 5.302 4.660 0.000 0.000 0.323 107 W C 1.044 177.717 176.519 0.256 0.000 1.243 107 W CA -0.213 57.300 57.345 0.280 0.000 1.210 107 W CB 0.719 30.276 29.460 0.162 0.000 1.149 107 W HN 0.748 nan 8.180 nan 0.000 0.562 108 C N 0.992 120.470 119.300 0.298 0.000 3.340 108 C HA 0.859 5.319 4.460 0.000 0.000 0.333 108 C C -0.814 174.283 174.990 0.178 0.000 1.464 108 C CA -1.647 57.379 59.018 0.014 0.000 1.337 108 C CB 2.112 29.513 27.740 -0.566 0.000 1.740 108 C HN 0.697 nan 8.230 nan 0.000 0.450 109 R N 0.931 121.502 120.500 0.118 0.000 2.621 109 R HA 0.538 4.878 4.340 0.000 0.000 0.284 109 R C -1.286 175.135 176.300 0.202 0.000 0.998 109 R CA -0.200 56.035 56.100 0.226 0.000 0.895 109 R CB 2.064 32.464 30.300 0.167 0.000 1.195 109 R HN 0.977 nan 8.270 nan 0.000 0.450 110 D N 1.096 121.724 120.400 0.380 0.000 2.433 110 D HA 0.013 4.653 4.640 0.000 0.000 0.255 110 D C 0.812 177.139 176.300 0.045 0.000 1.226 110 D CA -0.592 53.580 54.000 0.286 0.000 1.015 110 D CB 0.772 41.999 40.800 0.713 0.000 1.091 110 D HN 0.398 nan 8.370 nan 0.000 0.527 111 K N -0.543 119.632 120.400 -0.375 0.000 2.211 111 K HA -0.106 4.214 4.320 0.000 0.000 0.204 111 K C 0.603 176.870 176.600 -0.556 0.000 1.047 111 K CA 1.005 56.865 56.287 -0.713 0.000 0.935 111 K CB -0.045 31.608 32.500 -1.412 0.000 0.728 111 K HN 0.571 nan 8.250 nan 0.000 0.452 112 W N 0.049 121.485 121.300 0.227 0.000 3.316 112 W HA 0.282 4.942 4.660 -0.000 0.000 0.327 112 W C 0.876 177.570 176.519 0.291 0.000 1.232 112 W CA 0.424 57.951 57.345 0.304 0.000 1.805 112 W CB 0.336 30.093 29.460 0.496 0.000 1.090 112 W HN 0.445 nan 8.180 nan 0.000 0.654 113 G N 1.422 110.434 108.800 0.354 0.000 2.176 113 G HA2 -0.308 3.652 3.960 0.000 0.000 0.253 113 G HA3 -0.308 3.652 3.960 0.000 0.000 0.253 113 G C 0.024 175.091 174.900 0.278 0.000 0.979 113 G CA -0.328 44.952 45.100 0.301 0.000 0.641 113 G HN 0.164 nan 8.290 nan 0.000 0.530 114 I N 1.982 122.710 120.570 0.263 0.000 2.441 114 I HA 0.323 4.493 4.170 0.000 0.000 0.287 114 I C 0.852 177.068 176.117 0.166 0.000 1.049 114 I CA -0.138 61.214 61.300 0.087 0.000 1.381 114 I CB 1.390 39.447 38.000 0.094 0.000 1.409 114 I HN 0.067 nan 8.210 nan 0.000 0.523 115 S N 4.869 120.568 115.700 -0.001 0.000 2.545 115 S HA 0.342 4.812 4.470 0.000 0.000 0.275 115 S C -1.088 173.336 174.600 -0.293 0.000 1.299 115 S CA -0.375 57.839 58.200 0.024 0.000 1.048 115 S CB 0.366 63.642 63.200 0.128 0.000 0.938 115 S HN 0.340 nan 8.310 nan 0.000 0.496 116 W N 1.338 122.614 121.300 -0.041 0.000 2.819 116 W HA 0.470 5.130 4.660 0.000 0.000 0.337 116 W C -0.288 176.099 176.519 -0.220 0.000 1.077 116 W CA -0.745 56.540 57.345 -0.100 0.000 1.226 116 W CB 1.092 30.581 29.460 0.048 0.000 1.419 116 W HN 0.423 nan 8.180 nan 0.000 0.502 117 Q N 2.984 122.711 119.800 -0.122 0.000 2.333 117 Q HA 0.421 4.761 4.340 0.000 0.000 0.265 117 Q C -0.642 175.393 176.000 0.058 0.000 0.989 117 Q CA -0.841 54.833 55.803 -0.215 0.000 0.842 117 Q CB 1.966 30.349 28.738 -0.592 0.000 1.262 117 Q HN 0.222 nan 8.270 nan 0.000 0.451 118 I N 3.182 123.876 120.570 0.207 0.000 2.310 118 I HA 0.205 4.375 4.170 0.000 0.000 0.287 118 I C -0.241 175.958 176.117 0.136 0.000 1.073 118 I CA -0.135 61.299 61.300 0.224 0.000 1.216 118 I CB 0.495 38.719 38.000 0.373 0.000 1.415 118 I HN 0.474 nan 8.210 nan 0.000 0.480 119 T N 7.700 122.297 114.554 0.073 0.000 2.893 119 T HA 0.332 4.682 4.350 0.000 0.000 0.324 119 T C -2.458 172.259 174.700 0.028 0.000 1.082 119 T CA -1.397 60.728 62.100 0.041 0.000 0.983 119 T CB 1.391 70.267 68.868 0.014 0.000 1.005 119 T HN 0.190 nan 8.240 nan 0.000 0.475 120 P HA 0.123 nan 4.420 nan 0.000 0.264 120 P C 0.873 178.169 177.300 -0.007 0.000 1.183 120 P CA -0.108 62.994 63.100 0.003 0.000 0.763 120 P CB 0.696 32.390 31.700 -0.010 0.000 0.807 121 R N 2.397 122.889 120.500 -0.013 0.000 2.105 121 R HA -0.144 4.196 4.340 0.000 0.000 0.239 121 R C 1.861 178.133 176.300 -0.047 0.000 1.135 121 R CA 1.847 57.933 56.100 -0.024 0.000 0.967 121 R CB -1.069 29.217 30.300 -0.023 0.000 0.861 121 R HN 0.453 nan 8.270 nan 0.000 0.442 122 V N -0.559 119.320 119.914 -0.058 0.000 2.490 122 V HA -0.181 3.939 4.120 0.000 0.000 0.250 122 V C 2.054 178.078 176.094 -0.116 0.000 1.061 122 V CA 1.541 63.779 62.300 -0.103 0.000 1.064 122 V CB -0.648 31.114 31.823 -0.100 0.000 0.670 122 V HN 0.167 nan 8.190 nan 0.000 0.461 123 L N 1.335 122.524 121.223 -0.056 0.000 2.027 123 L HA -0.017 4.323 4.340 0.000 0.000 0.206 123 L C 2.615 179.480 176.870 -0.008 0.000 1.074 123 L CA 2.371 57.198 54.840 -0.020 0.000 0.745 123 L CB -0.969 41.102 42.059 0.019 0.000 0.898 123 L HN 0.344 nan 8.230 nan 0.000 0.433 124 S N -0.299 115.396 115.700 -0.008 0.000 2.370 124 S HA -0.211 4.259 4.470 0.000 0.000 0.226 124 S C 1.783 176.367 174.600 -0.026 0.000 1.033 124 S CA 1.614 59.813 58.200 -0.001 0.000 1.011 124 S CB -0.352 62.846 63.200 -0.003 0.000 0.852 124 S HN 0.553 nan 8.310 nan 0.000 0.457 125 E N 1.072 121.232 120.200 -0.065 0.000 2.077 125 E HA -0.110 4.240 4.350 0.000 0.000 0.193 125 E C 2.382 178.905 176.600 -0.129 0.000 0.989 125 E CA 1.020 57.363 56.400 -0.095 0.000 0.800 125 E CB -0.248 29.373 29.700 -0.132 0.000 0.746 125 E HN 0.515 nan 8.360 nan 0.000 0.452 126 A N 1.170 123.867 122.820 -0.205 0.000 1.873 126 A HA -0.156 4.164 4.320 0.000 0.000 0.215 126 A C 2.155 179.790 177.584 0.084 0.000 1.186 126 A CA 1.065 52.959 52.037 -0.239 0.000 0.616 126 A CB -0.544 18.283 19.000 -0.288 0.000 0.823 126 A HN 0.140 nan 8.150 nan 0.000 0.442 127 I N -0.442 120.165 120.570 0.062 0.000 2.493 127 I HA -0.193 3.977 4.170 0.000 0.000 0.254 127 I C 2.479 178.596 176.117 0.001 0.000 1.160 127 I CA 0.955 62.290 61.300 0.058 0.000 1.445 127 I CB -0.069 37.977 38.000 0.077 0.000 1.086 127 I HN 0.347 nan 8.210 nan 0.000 0.433 128 A N -0.450 122.376 122.820 0.009 0.000 2.275 128 A HA 0.088 4.408 4.320 0.000 0.000 0.212 128 A C 1.275 178.873 177.584 0.023 0.000 1.201 128 A CA -0.019 52.017 52.037 -0.002 0.000 0.843 128 A CB -0.154 18.843 19.000 -0.006 0.000 0.873 128 A HN 0.284 nan 8.150 nan 0.000 0.492 129 S N 1.124 116.868 115.700 0.074 0.000 2.549 129 S HA 0.217 4.688 4.470 0.000 0.000 0.286 129 S C -0.729 173.922 174.600 0.085 0.000 1.314 129 S CA -0.743 57.531 58.200 0.124 0.000 1.062 129 S CB 0.701 64.092 63.200 0.319 0.000 0.865 129 S HN 0.336 nan 8.310 nan 0.000 0.498 130 P HA -0.027 nan 4.420 nan 0.000 0.226 130 P C 0.021 177.339 177.300 0.030 0.000 1.153 130 P CA 0.433 63.555 63.100 0.036 0.000 0.777 130 P CB -0.150 31.569 31.700 0.031 0.000 0.794 131 D N 0.750 121.180 120.400 0.049 0.000 2.367 131 D HA -0.013 4.627 4.640 0.000 0.000 0.255 131 D C 1.387 177.678 176.300 -0.016 0.000 1.300 131 D CA -0.093 53.905 54.000 -0.002 0.000 0.959 131 D CB 0.468 41.244 40.800 -0.041 0.000 1.064 131 D HN -0.241 nan 8.370 nan 0.000 0.509 132 R N 4.047 124.534 120.500 -0.021 0.000 2.075 132 R HA -0.052 4.288 4.340 0.000 0.000 0.232 132 R C 1.739 178.020 176.300 -0.031 0.000 1.126 132 R CA 1.924 58.012 56.100 -0.020 0.000 0.963 132 R CB -0.631 29.657 30.300 -0.019 0.000 0.858 132 R HN 0.388 nan 8.270 nan 0.000 0.435 133 A N 0.325 123.111 122.820 -0.057 0.000 1.877 133 A HA -0.021 4.299 4.320 0.000 0.000 0.216 133 A C 2.395 179.914 177.584 -0.108 0.000 1.186 133 A CA 1.858 53.855 52.037 -0.066 0.000 0.620 133 A CB -1.130 17.824 19.000 -0.076 0.000 0.822 133 A HN 0.484 nan 8.150 nan 0.000 0.443 134 A N -0.209 122.472 122.820 -0.233 0.000 1.898 134 A HA 0.190 4.510 4.320 0.000 0.000 0.216 134 A C 2.518 180.015 177.584 -0.144 0.000 1.181 134 A CA 2.053 53.800 52.037 -0.483 0.000 0.620 134 A CB -1.055 17.193 19.000 -1.253 0.000 0.819 134 A HN 1.072 nan 8.150 nan 0.000 0.442 135 A N -0.361 122.485 122.820 0.043 0.000 1.908 135 A HA -0.201 4.119 4.320 0.000 0.000 0.218 135 A C 2.279 179.959 177.584 0.161 0.000 1.181 135 A CA 1.818 53.978 52.037 0.205 0.000 0.627 135 A CB -0.504 18.564 19.000 0.113 0.000 0.818 135 A HN 0.540 nan 8.150 nan 0.000 0.445 136 R N -0.602 119.956 120.500 0.096 0.000 2.092 136 R HA -0.073 4.267 4.340 0.000 0.000 0.231 136 R C 2.406 178.815 176.300 0.181 0.000 1.119 136 R CA 1.223 57.415 56.100 0.153 0.000 0.970 136 R CB -0.209 30.148 30.300 0.095 0.000 0.864 136 R HN 0.531 nan 8.270 nan 0.000 0.440 137 R N -0.205 120.359 120.500 0.107 0.000 2.081 137 R HA -0.097 4.243 4.340 0.000 0.000 0.235 137 R C 2.285 178.674 176.300 0.147 0.000 1.131 137 R CA 1.450 57.606 56.100 0.094 0.000 0.960 137 R CB -0.308 30.013 30.300 0.036 0.000 0.856 137 R HN 0.227 nan 8.270 nan 0.000 0.436 138 A N 0.748 123.700 122.820 0.221 0.000 1.898 138 A HA -0.172 4.148 4.320 0.000 0.000 0.216 138 A C 1.920 179.649 177.584 0.241 0.000 1.181 138 A CA 0.924 53.107 52.037 0.242 0.000 0.620 138 A CB -0.569 18.625 19.000 0.324 0.000 0.819 138 A HN 0.296 nan 8.150 nan 0.000 0.442 139 F N 1.080 121.084 119.950 0.089 0.000 2.095 139 F HA -0.157 4.370 4.527 -0.000 0.000 0.298 139 F C 2.211 178.042 175.800 0.052 0.000 1.104 139 F CA 2.114 60.155 58.000 0.067 0.000 1.232 139 F CB -0.436 38.601 39.000 0.062 0.000 0.987 139 F HN 0.385 nan 8.300 nan 0.000 0.475 140 E N 0.347 120.595 120.200 0.080 0.000 2.106 140 E HA -0.037 4.313 4.350 0.000 0.000 0.192 140 E C 1.370 177.949 176.600 -0.034 0.000 0.984 140 E CA 0.530 56.909 56.400 -0.036 0.000 0.806 140 E CB -0.384 29.332 29.700 0.026 0.000 0.750 140 E HN 0.388 nan 8.360 nan 0.000 0.458 147 R N 1.062 121.183 120.500 -0.631 0.000 2.570 147 R HA 0.280 4.620 4.340 0.000 0.000 0.277 147 R C -0.096 175.897 176.300 -0.512 0.000 1.039 147 R CA -0.256 55.127 56.100 -1.195 0.000 1.065 147 R CB 0.093 29.549 30.300 -1.407 0.000 0.964 147 R HN 0.176 nan 8.270 nan 0.000 0.428 148 I N 3.696 124.037 120.570 -0.382 0.000 2.471 148 I HA 0.007 4.177 4.170 0.000 0.000 0.286 148 I C 0.030 176.053 176.117 -0.158 0.000 1.079 148 I CA 0.026 61.221 61.300 -0.175 0.000 1.398 148 I CB 0.773 38.723 38.000 -0.084 0.000 1.403 148 I HN 0.680 nan 8.210 nan 0.000 0.530 149 D N 5.982 126.319 120.400 -0.107 0.000 2.412 149 D HA 0.335 4.975 4.640 0.000 0.000 0.224 149 D C 1.255 177.528 176.300 -0.044 0.000 1.093 149 D CA -0.371 53.582 54.000 -0.078 0.000 0.850 149 D CB 0.794 41.555 40.800 -0.065 0.000 1.046 149 D HN 0.404 nan 8.370 nan 0.000 0.507 150 I N 3.029 123.576 120.570 -0.040 0.000 2.226 150 I HA -0.241 3.929 4.170 0.000 0.000 0.245 150 I C 2.294 178.403 176.117 -0.012 0.000 1.100 150 I CA 1.058 62.343 61.300 -0.025 0.000 1.374 150 I CB -0.123 37.861 38.000 -0.026 0.000 1.057 150 I HN 0.527 nan 8.210 nan 0.000 0.413 151 A N 0.156 122.969 122.820 -0.011 0.000 1.933 151 A HA -0.198 4.122 4.320 0.000 0.000 0.218 151 A C 2.374 179.965 177.584 0.011 0.000 1.175 151 A CA 2.399 54.436 52.037 0.000 0.000 0.628 151 A CB -1.016 17.982 19.000 -0.003 0.000 0.814 151 A HN 0.386 nan 8.150 nan 0.000 0.444 152 T N 0.396 114.952 114.554 0.004 0.000 2.777 152 T HA -0.075 4.275 4.350 0.000 0.000 0.266 152 T C 1.795 176.514 174.700 0.033 0.000 1.040 152 T CA 1.296 63.404 62.100 0.013 0.000 1.141 152 T CB -0.258 68.610 68.868 0.000 0.000 0.868 152 T HN 0.292 nan 8.240 nan 0.000 0.444 153 I N 1.640 122.228 120.570 0.030 0.000 2.208 153 I HA -0.129 4.041 4.170 0.000 0.000 0.245 153 I C 2.403 178.573 176.117 0.089 0.000 1.097 153 I CA 1.497 62.831 61.300 0.056 0.000 1.363 153 I CB -1.135 36.882 38.000 0.029 0.000 1.051 153 I HN 0.406 nan 8.210 nan 0.000 0.413 154 E N 0.400 120.635 120.200 0.059 0.000 2.110 154 E HA -0.244 4.106 4.350 0.000 0.000 0.193 154 E C 2.220 178.897 176.600 0.128 0.000 0.988 154 E CA 1.081 57.531 56.400 0.082 0.000 0.804 154 E CB -0.053 29.669 29.700 0.037 0.000 0.745 154 E HN 0.390 nan 8.360 nan 0.000 0.458 155 K N 0.718 121.169 120.400 0.085 0.000 2.025 155 K HA -0.114 4.206 4.320 0.000 0.000 0.207 155 K C 2.156 178.805 176.600 0.081 0.000 1.049 155 K CA 1.108 57.438 56.287 0.071 0.000 0.933 155 K CB -0.093 32.433 32.500 0.043 0.000 0.714 155 K HN 0.067 nan 8.250 nan 0.000 0.438 156 A N 0.713 123.588 122.820 0.091 0.000 1.902 156 A HA -0.177 4.143 4.320 0.000 0.000 0.217 156 A C 1.997 179.651 177.584 0.115 0.000 1.181 156 A CA 1.385 53.475 52.037 0.089 0.000 0.623 156 A CB -0.810 18.246 19.000 0.093 0.000 0.818 156 A HN 0.524 nan 8.150 nan 0.000 0.443 157 F N 0.448 120.412 119.950 0.023 0.000 2.186 157 F HA 0.050 4.577 4.527 -0.000 0.000 0.299 157 F C 1.269 177.080 175.800 0.018 0.000 1.090 157 F CA 1.510 59.524 58.000 0.024 0.000 1.307 157 F CB -0.096 38.918 39.000 0.024 0.000 1.019 157 F HN 0.143 nan 8.300 nan 0.000 0.489 158 K N 0.000 120.475 120.400 0.125 0.000 2.780 158 K HA 0.000 4.320 4.320 0.000 0.000 0.191 158 K CA 0.000 56.310 56.287 0.038 0.000 0.838 158 K CB 0.000 32.552 32.500 0.087 0.000 1.064 158 K HN 0.000 nan 8.250 nan 0.000 0.543