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 3odl_1_S DATA FIRST_RESID 1 DATA SEQUENCE MVNPTVFFDI AVDGEPLGRV SFELFADKVP KTAENFRALS TGEKGFGYKG DATA SEQUENCE SCFHRIIPGF MCQGGDFTRH NGTGGKSIYG EKFEDENFIL KHTGPGILSM DATA SEQUENCE ANAGPNTNGS QFFICTAKTE WLDGKHVVFG KVKEGMNIVE AMERFGSRNG DATA SEQUENCE KTSKKITIAD CGQLE 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 0.000 176.318 176.300 0.029 0.000 1.140 1 M CA 0.000 55.313 55.300 0.022 0.000 0.988 1 M CB 0.000 32.614 32.600 0.023 0.000 1.302 2 V N 3.085 123.016 119.914 0.028 0.000 2.614 2 V HA 0.277 4.397 4.120 0.000 0.000 0.291 2 V C 0.190 176.309 176.094 0.042 0.000 1.049 2 V CA -0.737 61.584 62.300 0.034 0.000 1.038 2 V CB 0.781 32.620 31.823 0.027 0.000 0.980 2 V HN 0.766 nan 8.190 nan 0.000 0.481 3 N N 5.473 124.206 118.700 0.055 0.000 2.447 3 N HA 0.171 4.911 4.740 0.000 0.000 0.263 3 N C -2.369 173.164 175.510 0.038 0.000 1.226 3 N CA -0.946 52.139 53.050 0.060 0.000 0.906 3 N CB 0.417 38.959 38.487 0.092 0.000 1.060 3 N HN 0.455 nan 8.380 nan 0.000 0.468 4 P HA 0.197 nan 4.420 nan 0.000 0.274 4 P C -0.565 176.755 177.300 0.032 0.000 1.231 4 P CA -0.141 62.982 63.100 0.037 0.000 0.790 4 P CB 0.661 32.388 31.700 0.046 0.000 0.951 5 T N 0.798 115.383 114.554 0.052 0.000 2.824 5 T HA 0.513 4.863 4.350 0.000 0.000 0.282 5 T C -0.271 174.501 174.700 0.120 0.000 0.993 5 T CA -0.520 61.620 62.100 0.066 0.000 0.967 5 T CB 1.024 69.923 68.868 0.052 0.000 0.960 5 T HN 0.349 nan 8.240 nan 0.000 0.441 6 V N 1.753 121.763 119.914 0.160 0.000 3.046 6 V HA 0.992 5.112 4.120 0.000 0.000 0.316 6 V C -1.252 174.986 176.094 0.240 0.000 1.104 6 V CA -1.374 61.034 62.300 0.179 0.000 1.006 6 V CB 1.665 33.563 31.823 0.125 0.000 1.058 6 V HN 0.806 nan 8.190 nan 0.000 0.440 7 F N 1.352 121.382 119.950 0.133 0.000 2.563 7 F HA 0.908 5.435 4.527 0.000 0.000 0.316 7 F C -1.653 174.361 175.800 0.357 0.000 1.076 7 F CA -1.341 56.729 58.000 0.117 0.000 0.921 7 F CB 1.763 40.810 39.000 0.078 0.000 1.209 7 F HN 0.431 nan 8.300 nan 0.000 0.462 8 F N 1.719 121.841 119.950 0.286 0.000 2.482 8 F HA 0.377 4.904 4.527 -0.000 0.000 0.331 8 F C -0.430 175.555 175.800 0.308 0.000 1.115 8 F CA -1.517 56.631 58.000 0.247 0.000 0.955 8 F CB 1.574 40.792 39.000 0.363 0.000 1.136 8 F HN 0.477 nan 8.300 nan 0.000 0.452 9 D N 4.313 125.002 120.400 0.481 0.000 2.359 9 D HA 0.278 4.918 4.640 0.000 0.000 0.230 9 D C 0.130 176.563 176.300 0.221 0.000 1.118 9 D CA -0.068 54.124 54.000 0.320 0.000 0.844 9 D CB 1.405 42.378 40.800 0.289 0.000 1.059 9 D HN 0.089 nan 8.370 nan 0.000 0.493 10 I N 1.670 122.353 120.570 0.188 0.000 2.396 10 I HA 0.456 4.627 4.170 0.000 0.000 0.292 10 I C 0.597 176.758 176.117 0.073 0.000 0.999 10 I CA -0.817 60.565 61.300 0.136 0.000 1.310 10 I CB 0.940 39.011 38.000 0.118 0.000 1.404 10 I HN 0.236 nan 8.210 nan 0.000 0.496 11 A N 6.260 129.106 122.820 0.043 0.000 2.374 11 A HA 0.754 5.074 4.320 0.000 0.000 0.317 11 A C -0.908 176.638 177.584 -0.063 0.000 1.094 11 A CA -0.517 51.520 52.037 -0.000 0.000 0.765 11 A CB 1.655 20.660 19.000 0.009 0.000 1.268 11 A HN 0.393 nan 8.150 nan 0.000 0.438 12 V N 2.611 122.456 119.914 -0.116 0.000 2.334 12 V HA 0.334 4.454 4.120 0.000 0.000 0.281 12 V C -0.446 175.551 176.094 -0.163 0.000 1.016 12 V CA -0.310 61.843 62.300 -0.245 0.000 0.832 12 V CB 0.751 32.316 31.823 -0.430 0.000 0.999 12 V HN 0.989 nan 8.190 nan 0.000 0.439 13 D N 4.542 124.860 120.400 -0.136 0.000 2.751 13 D HA -0.207 4.433 4.640 0.000 0.000 0.233 13 D C 1.389 177.662 176.300 -0.044 0.000 1.149 13 D CA 1.826 55.781 54.000 -0.075 0.000 0.682 13 D CB -1.035 39.725 40.800 -0.067 0.000 1.068 13 D HN 1.356 nan 8.370 nan 0.000 0.429 14 G N -0.978 107.800 108.800 -0.036 0.000 2.199 14 G HA2 -0.321 3.639 3.960 0.000 0.000 0.254 14 G HA3 -0.321 3.639 3.960 0.000 0.000 0.254 14 G C 0.002 174.896 174.900 -0.011 0.000 0.982 14 G CA 0.334 45.425 45.100 -0.016 0.000 0.632 14 G HN 0.387 nan 8.290 nan 0.000 0.529 15 E N 1.586 121.774 120.200 -0.020 0.000 2.167 15 E HA 0.389 4.739 4.350 0.000 0.000 0.284 15 E C -2.440 174.158 176.600 -0.003 0.000 1.016 15 E CA -1.977 54.417 56.400 -0.008 0.000 0.817 15 E CB 1.269 30.964 29.700 -0.009 0.000 1.080 15 E HN 0.159 nan 8.360 nan 0.000 0.397 16 P HA -0.051 nan 4.420 nan 0.000 0.264 16 P C 0.295 177.611 177.300 0.027 0.000 1.193 16 P CA 0.075 63.190 63.100 0.025 0.000 0.763 16 P CB 0.553 32.270 31.700 0.029 0.000 0.810 17 L N 3.292 124.535 121.223 0.034 0.000 2.433 17 L HA 0.574 4.914 4.340 0.000 0.000 0.200 17 L C 0.776 177.675 176.870 0.047 0.000 1.059 17 L CA 1.581 56.446 54.840 0.042 0.000 0.835 17 L CB -0.286 41.797 42.059 0.040 0.000 1.076 17 L HN 0.593 nan 8.230 nan 0.000 0.481 18 G N -0.575 108.259 108.800 0.056 0.000 2.320 18 G HA2 0.235 4.195 3.960 0.000 0.000 0.297 18 G HA3 0.235 4.195 3.960 0.000 0.000 0.297 18 G C -1.679 173.269 174.900 0.079 0.000 1.344 18 G CA -0.739 44.392 45.100 0.053 0.000 0.851 18 G HN 0.201 nan 8.290 nan 0.000 0.567 19 R N -0.488 120.049 120.500 0.061 0.000 2.460 19 R HA 0.714 5.054 4.340 0.000 0.000 0.303 19 R C -0.955 175.366 176.300 0.034 0.000 0.968 19 R CA -0.510 55.643 56.100 0.089 0.000 0.889 19 R CB 1.712 32.041 30.300 0.048 0.000 1.123 19 R HN 0.426 nan 8.270 nan 0.000 0.455 20 V N 3.610 123.549 119.914 0.042 0.000 2.495 20 V HA 0.408 4.528 4.120 0.000 0.000 0.298 20 V C -0.397 175.489 176.094 -0.346 0.000 1.031 20 V CA -0.728 61.459 62.300 -0.188 0.000 0.871 20 V CB 1.620 33.311 31.823 -0.219 0.000 0.988 20 V HN 0.974 nan 8.190 nan 0.000 0.432 21 S N 3.855 119.275 115.700 -0.466 0.000 2.568 21 S HA 0.887 5.357 4.470 0.000 0.000 0.302 21 S C -1.141 173.033 174.600 -0.709 0.000 1.082 21 S CA -0.599 57.355 58.200 -0.409 0.000 1.009 21 S CB 1.654 64.779 63.200 -0.125 0.000 1.069 21 S HN 0.344 nan 8.310 nan 0.000 0.500 22 F N 0.352 120.210 119.950 -0.153 0.000 2.529 22 F HA 0.481 5.008 4.527 0.000 0.000 0.320 22 F C 0.294 175.955 175.800 -0.232 0.000 1.118 22 F CA -0.797 57.052 58.000 -0.252 0.000 0.915 22 F CB 1.793 40.569 39.000 -0.374 0.000 1.161 22 F HN 0.744 nan 8.300 nan 0.000 0.445 23 E N 3.981 124.103 120.200 -0.129 0.000 2.289 23 E HA 0.406 4.756 4.350 0.000 0.000 0.278 23 E C -1.316 174.987 176.600 -0.496 0.000 1.032 23 E CA -0.383 55.882 56.400 -0.225 0.000 0.854 23 E CB 0.785 30.372 29.700 -0.188 0.000 1.046 23 E HN 0.611 nan 8.360 nan 0.000 0.409 24 L N 5.123 126.148 121.223 -0.330 0.000 2.272 24 L HA 0.300 4.640 4.340 0.000 0.000 0.289 24 L C -0.466 176.272 176.870 -0.221 0.000 1.032 24 L CA -0.894 53.742 54.840 -0.340 0.000 0.810 24 L CB 0.693 42.720 42.059 -0.053 0.000 1.205 24 L HN 0.627 nan 8.230 nan 0.000 0.422 25 F N 2.268 122.225 119.950 0.012 0.000 2.666 25 F HA 0.168 4.695 4.527 -0.000 0.000 0.362 25 F C 1.514 177.337 175.800 0.038 0.000 1.190 25 F CA -0.469 57.537 58.000 0.011 0.000 1.328 25 F CB -0.481 38.509 39.000 -0.016 0.000 1.682 25 F HN 0.595 nan 8.300 nan 0.000 0.623 26 A N 0.422 123.345 122.820 0.171 0.000 2.125 26 A HA -0.187 4.133 4.320 0.000 0.000 0.219 26 A C 2.014 179.659 177.584 0.101 0.000 1.156 26 A CA 1.541 53.648 52.037 0.117 0.000 0.671 26 A CB -0.516 18.532 19.000 0.080 0.000 0.794 26 A HN 0.533 nan 8.150 nan 0.000 0.459 27 D N -0.811 119.660 120.400 0.118 0.000 2.347 27 D HA -0.074 4.566 4.640 0.000 0.000 0.215 27 D C 1.357 177.690 176.300 0.056 0.000 0.976 27 D CA 0.828 54.873 54.000 0.075 0.000 0.884 27 D CB -0.012 40.828 40.800 0.065 0.000 0.915 27 D HN 0.327 nan 8.370 nan 0.000 0.526 28 K N 0.011 120.460 120.400 0.081 0.000 2.344 28 K HA 0.155 4.475 4.320 0.000 0.000 0.200 28 K C 0.645 177.279 176.600 0.056 0.000 1.132 28 K CA 0.561 56.878 56.287 0.050 0.000 0.935 28 K CB 1.584 34.102 32.500 0.031 0.000 1.089 28 K HN 0.184 nan 8.250 nan 0.000 0.496 29 V N 0.763 120.734 119.914 0.095 0.000 2.384 29 V HA 0.262 4.382 4.120 0.000 0.000 0.257 29 V C -2.217 173.924 176.094 0.078 0.000 0.969 29 V CA -1.477 60.870 62.300 0.078 0.000 0.910 29 V CB 1.253 33.139 31.823 0.104 0.000 1.150 29 V HN -0.136 nan 8.190 nan 0.000 0.481 30 P HA -0.174 nan 4.420 nan 0.000 0.215 30 P C 1.488 178.807 177.300 0.032 0.000 1.153 30 P CA 1.497 64.623 63.100 0.043 0.000 0.853 30 P CB 0.624 32.337 31.700 0.023 0.000 0.788 31 K N -0.497 119.903 120.400 -0.001 0.000 2.025 31 K HA -0.074 4.246 4.320 0.000 0.000 0.207 31 K C 2.051 178.661 176.600 0.016 0.000 1.049 31 K CA 1.802 58.061 56.287 -0.048 0.000 0.933 31 K CB -0.426 31.956 32.500 -0.196 0.000 0.714 31 K HN 0.015 nan 8.250 nan 0.000 0.438 32 T N 0.804 115.396 114.554 0.063 0.000 2.777 32 T HA -0.104 4.246 4.350 0.000 0.000 0.266 32 T C 1.862 176.507 174.700 -0.091 0.000 1.040 32 T CA 1.245 63.379 62.100 0.058 0.000 1.141 32 T CB -0.273 68.621 68.868 0.043 0.000 0.868 32 T HN 0.377 nan 8.240 nan 0.000 0.444 33 A N 1.610 124.446 122.820 0.027 0.000 1.883 33 A HA -0.153 4.167 4.320 0.000 0.000 0.217 33 A C 2.221 179.859 177.584 0.090 0.000 1.186 33 A CA 2.070 54.170 52.037 0.105 0.000 0.624 33 A CB -0.646 18.431 19.000 0.129 0.000 0.822 33 A HN 0.483 nan 8.150 nan 0.000 0.444 34 E N 0.598 120.831 120.200 0.056 0.000 2.110 34 E HA -0.213 4.137 4.350 0.000 0.000 0.193 34 E C 1.778 178.347 176.600 -0.051 0.000 0.988 34 E CA 1.695 58.109 56.400 0.023 0.000 0.804 34 E CB -0.460 29.268 29.700 0.048 0.000 0.745 34 E HN 0.641 nan 8.360 nan 0.000 0.458 35 N N -0.784 117.876 118.700 -0.066 0.000 2.043 35 N HA -0.198 4.542 4.740 0.000 0.000 0.193 35 N C 1.635 177.102 175.510 -0.072 0.000 1.037 35 N CA 1.701 54.640 53.050 -0.185 0.000 0.851 35 N CB -0.555 37.845 38.487 -0.145 0.000 1.027 35 N HN 0.274 nan 8.380 nan 0.000 0.422 36 F N 1.218 121.101 119.950 -0.112 0.000 2.146 36 F HA 0.016 4.543 4.527 0.000 0.000 0.298 36 F C 2.597 178.390 175.800 -0.012 0.000 1.096 36 F CA 1.177 59.181 58.000 0.008 0.000 1.275 36 F CB -0.307 38.717 39.000 0.040 0.000 1.008 36 F HN 0.009 nan 8.300 nan 0.000 0.480 37 R N 0.379 120.949 120.500 0.116 0.000 2.082 37 R HA -0.215 4.125 4.340 0.000 0.000 0.234 37 R C 2.345 178.557 176.300 -0.148 0.000 1.136 37 R CA 1.660 57.763 56.100 0.006 0.000 0.935 37 R CB -0.855 29.463 30.300 0.030 0.000 0.842 37 R HN 0.377 nan 8.270 nan 0.000 0.430 38 A N 0.824 123.527 122.820 -0.195 0.000 1.933 38 A HA -0.111 4.209 4.320 0.000 0.000 0.218 38 A C 2.232 179.568 177.584 -0.413 0.000 1.175 38 A CA 1.131 52.996 52.037 -0.285 0.000 0.628 38 A CB -0.419 18.396 19.000 -0.310 0.000 0.814 38 A HN 0.350 nan 8.150 nan 0.000 0.444 39 L N -0.611 120.312 121.223 -0.501 0.000 2.156 39 L HA -0.095 4.245 4.340 0.000 0.000 0.208 39 L C 2.655 179.098 176.870 -0.711 0.000 1.095 39 L CA 1.157 55.538 54.840 -0.766 0.000 0.770 39 L CB -0.248 41.138 42.059 -1.121 0.000 0.914 39 L HN 0.293 nan 8.230 nan 0.000 0.439 40 S N -0.839 114.583 115.700 -0.463 0.000 2.406 40 S HA -0.131 4.339 4.470 0.000 0.000 0.228 40 S C 2.041 176.503 174.600 -0.229 0.000 1.020 40 S CA 1.669 59.740 58.200 -0.216 0.000 0.965 40 S CB -0.215 62.886 63.200 -0.165 0.000 0.798 40 S HN 0.627 nan 8.310 nan 0.000 0.488 41 T N -1.614 112.795 114.554 -0.242 0.000 3.054 41 T HA 0.324 4.674 4.350 0.000 0.000 0.259 41 T C 1.600 176.167 174.700 -0.223 0.000 1.092 41 T CA 0.894 62.878 62.100 -0.194 0.000 1.121 41 T CB -0.261 68.517 68.868 -0.149 0.000 0.912 41 T HN 0.530 nan 8.240 nan 0.000 0.489 42 G N 2.496 111.106 108.800 -0.317 0.000 2.153 42 G HA2 -0.334 3.626 3.960 0.000 0.000 0.252 42 G HA3 -0.334 3.626 3.960 0.000 0.000 0.252 42 G C 0.608 175.308 174.900 -0.333 0.000 0.994 42 G CA 0.579 45.466 45.100 -0.355 0.000 0.698 42 G HN 0.807 nan 8.290 nan 0.000 0.521 43 E N -0.268 119.744 120.200 -0.312 0.000 2.338 43 E HA -0.022 4.328 4.350 0.000 0.000 0.197 43 E C 1.837 178.257 176.600 -0.300 0.000 1.007 43 E CA 0.846 57.096 56.400 -0.251 0.000 0.849 43 E CB -0.092 29.490 29.700 -0.196 0.000 0.774 43 E HN 0.375 nan 8.360 nan 0.000 0.506 44 K N 0.076 120.186 120.400 -0.483 0.000 2.400 44 K HA 0.086 4.406 4.320 0.000 0.000 0.194 44 K C 1.302 177.616 176.600 -0.477 0.000 1.033 44 K CA 0.824 56.775 56.287 -0.560 0.000 1.021 44 K CB 0.910 32.855 32.500 -0.925 0.000 0.808 44 K HN 0.396 nan 8.250 nan 0.000 0.505 45 G N 1.446 109.993 108.800 -0.421 0.000 2.184 45 G HA2 -0.201 3.759 3.960 0.000 0.000 0.206 45 G HA3 -0.201 3.759 3.960 0.000 0.000 0.206 45 G C -0.018 174.853 174.900 -0.049 0.000 0.995 45 G CA 0.033 45.039 45.100 -0.157 0.000 0.651 45 G HN 0.302 nan 8.290 nan 0.000 0.511 46 F N -1.764 118.068 119.950 -0.195 0.000 2.662 46 F HA 0.894 5.421 4.527 -0.000 0.000 0.312 46 F C 0.488 175.965 175.800 -0.540 0.000 1.113 46 F CA -0.603 57.224 58.000 -0.287 0.000 0.951 46 F CB 1.160 40.082 39.000 -0.131 0.000 1.344 46 F HN 1.168 nan 8.300 nan 0.000 0.462 47 G N 0.065 108.391 108.800 -0.789 0.000 2.368 47 G HA2 0.108 4.068 3.960 0.000 0.000 0.269 47 G HA3 0.108 4.068 3.960 0.000 0.000 0.269 47 G C -1.285 172.943 174.900 -1.121 0.000 1.291 47 G CA -0.489 43.918 45.100 -1.154 0.000 0.903 47 G HN 0.614 nan 8.290 nan 0.000 0.483 48 Y N 0.796 120.766 120.300 -0.551 0.000 2.457 48 Y HA 0.271 4.821 4.550 0.000 0.000 0.292 48 Y C 1.924 177.659 175.900 -0.274 0.000 1.125 48 Y CA 0.572 58.468 58.100 -0.339 0.000 1.254 48 Y CB -0.030 38.247 38.460 -0.304 0.000 1.012 48 Y HN 0.369 nan 8.280 nan 0.000 0.555 49 K N 0.477 120.799 120.400 -0.130 0.000 2.453 49 K HA 0.174 4.494 4.320 0.000 0.000 0.280 49 K C 1.188 177.760 176.600 -0.046 0.000 1.045 49 K CA 1.114 57.344 56.287 -0.095 0.000 1.059 49 K CB -0.275 32.166 32.500 -0.097 0.000 0.901 49 K HN 0.526 nan 8.250 nan 0.000 0.475 50 G N 2.327 111.111 108.800 -0.027 0.000 2.217 50 G HA2 -0.328 3.632 3.960 0.000 0.000 0.246 50 G HA3 -0.328 3.632 3.960 0.000 0.000 0.246 50 G C 0.104 175.023 174.900 0.031 0.000 0.990 50 G CA 0.379 45.482 45.100 0.004 0.000 0.627 50 G HN 0.848 nan 8.290 nan 0.000 0.522 51 S N -0.176 115.555 115.700 0.051 0.000 2.624 51 S HA 0.613 5.083 4.470 0.000 0.000 0.263 51 S C 0.896 175.537 174.600 0.068 0.000 1.287 51 S CA 0.098 58.369 58.200 0.120 0.000 0.990 51 S CB 1.469 64.805 63.200 0.228 0.000 0.950 51 S HN 1.828 nan 8.310 nan 0.000 0.561 52 C N -0.173 119.190 119.300 0.105 0.000 2.486 52 C HA 0.824 5.284 4.460 0.000 0.000 0.348 52 C C -0.520 174.501 174.990 0.052 0.000 1.203 52 C CA -1.311 57.778 59.018 0.118 0.000 1.911 52 C CB -0.462 27.358 27.740 0.133 0.000 2.340 52 C HN 0.701 nan 8.230 nan 0.000 0.511 53 F N 2.544 122.517 119.950 0.039 0.000 2.390 53 F HA 0.326 4.853 4.527 0.000 0.000 0.361 53 F C 1.966 177.770 175.800 0.006 0.000 1.124 53 F CA -0.090 57.902 58.000 -0.012 0.000 1.149 53 F CB 0.405 39.398 39.000 -0.012 0.000 1.160 53 F HN 0.803 nan 8.300 nan 0.000 0.501 54 H N 2.195 121.321 119.070 0.094 0.000 2.544 54 H HA 0.219 4.775 4.556 0.000 0.000 0.269 54 H C 0.301 175.679 175.328 0.085 0.000 0.970 54 H CA 0.133 56.228 56.048 0.078 0.000 1.219 54 H CB 0.460 30.243 29.762 0.036 0.000 1.421 54 H HN 0.493 nan 8.280 nan 0.000 0.555 55 R N 0.817 121.139 120.500 -0.296 0.000 2.518 55 R HA 0.498 4.838 4.340 0.000 0.000 0.296 55 R C -1.828 174.426 176.300 -0.077 0.000 1.080 55 R CA -0.379 55.620 56.100 -0.169 0.000 0.922 55 R CB 1.292 31.431 30.300 -0.270 0.000 1.184 55 R HN 0.118 nan 8.270 nan 0.000 0.445 56 I N 6.351 126.928 120.570 0.012 0.000 2.478 56 I HA 0.395 4.565 4.170 0.000 0.000 0.287 56 I C -0.651 175.503 176.117 0.060 0.000 1.042 56 I CA -0.730 60.590 61.300 0.034 0.000 1.067 56 I CB 2.207 40.242 38.000 0.059 0.000 1.233 56 I HN 0.509 nan 8.210 nan 0.000 0.431 57 I N 7.942 128.556 120.570 0.074 0.000 2.411 57 I HA 0.336 4.506 4.170 0.000 0.000 0.284 57 I C -2.412 173.801 176.117 0.160 0.000 1.012 57 I CA -2.012 59.377 61.300 0.148 0.000 1.119 57 I CB 1.798 39.970 38.000 0.286 0.000 1.261 57 I HN 0.182 nan 8.210 nan 0.000 0.448 58 P HA 0.040 nan 4.420 nan 0.000 0.262 58 P C 0.924 178.304 177.300 0.134 0.000 1.182 58 P CA 0.777 63.934 63.100 0.096 0.000 0.761 58 P CB 0.587 32.321 31.700 0.056 0.000 0.795 59 G N 1.504 110.387 108.800 0.138 0.000 2.179 59 G HA2 -0.329 3.631 3.960 0.000 0.000 0.260 59 G HA3 -0.329 3.631 3.960 0.000 0.000 0.260 59 G C 0.240 175.315 174.900 0.292 0.000 0.977 59 G CA 0.261 45.461 45.100 0.166 0.000 0.641 59 G HN 0.517 nan 8.290 nan 0.000 0.533 60 F N 0.318 120.331 119.950 0.105 0.000 2.043 60 F HA 0.746 5.273 4.527 0.000 0.000 0.236 60 F C 0.450 176.333 175.800 0.138 0.000 1.117 60 F CA 1.411 59.496 58.000 0.142 0.000 1.263 60 F CB 0.185 39.260 39.000 0.126 0.000 1.642 60 F HN 0.527 nan 8.300 nan 0.000 0.518 61 M N -0.201 119.287 119.600 -0.188 0.000 2.895 61 M HA 0.494 4.974 4.480 0.000 0.000 0.271 61 M C -1.989 174.245 176.300 -0.111 0.000 1.174 61 M CA -1.108 54.050 55.300 -0.237 0.000 0.816 61 M CB 1.668 33.957 32.600 -0.518 0.000 1.647 61 M HN -0.017 nan 8.290 nan 0.000 0.506 62 C N 1.437 120.759 119.300 0.037 0.000 2.322 62 C HA 0.775 5.235 4.460 0.000 0.000 0.324 62 C C -0.533 174.618 174.990 0.269 0.000 1.284 62 C CA -0.346 58.742 59.018 0.117 0.000 1.606 62 C CB 0.947 28.706 27.740 0.031 0.000 2.251 62 C HN 0.856 nan 8.230 nan 0.000 0.502 63 Q N 1.929 121.808 119.800 0.132 0.000 2.307 63 Q HA 0.648 4.988 4.340 0.000 0.000 0.262 63 Q C -0.057 175.735 176.000 -0.345 0.000 0.961 63 Q CA -0.026 55.715 55.803 -0.103 0.000 0.882 63 Q CB 1.544 30.119 28.738 -0.270 0.000 1.264 63 Q HN 0.994 nan 8.270 nan 0.000 0.446 64 G N 0.381 108.658 108.800 -0.873 0.000 2.975 64 G HA2 0.616 4.576 3.960 0.000 0.000 0.291 64 G HA3 0.616 4.576 3.960 0.000 0.000 0.291 64 G C 0.176 174.449 174.900 -1.044 0.000 1.334 64 G CA -0.222 44.185 45.100 -1.155 0.000 0.843 64 G HN 1.041 nan 8.290 nan 0.000 0.548 65 G N -0.770 107.657 108.800 -0.622 0.000 2.195 65 G HA2 -0.209 3.751 3.960 0.000 0.000 0.224 65 G HA3 -0.209 3.751 3.960 0.000 0.000 0.224 65 G C 0.184 175.194 174.900 0.183 0.000 0.990 65 G CA 0.674 45.775 45.100 0.002 0.000 0.639 65 G HN 0.947 nan 8.290 nan 0.000 0.514 66 D N 1.019 121.411 120.400 -0.013 0.000 2.517 66 D HA 0.451 5.091 4.640 0.000 0.000 0.220 66 D C 1.366 177.566 176.300 -0.167 0.000 1.158 66 D CA -0.899 52.989 54.000 -0.187 0.000 0.992 66 D CB -0.769 39.850 40.800 -0.300 0.000 1.058 66 D HN 0.366 nan 8.370 nan 0.000 0.516 67 F N 0.721 120.654 119.950 -0.029 0.000 2.765 67 F HA 0.185 4.712 4.527 -0.000 0.000 0.302 67 F C 1.679 177.395 175.800 -0.141 0.000 1.111 67 F CA 0.185 58.187 58.000 0.004 0.000 1.359 67 F CB -0.428 38.638 39.000 0.110 0.000 1.097 67 F HN 0.151 nan 8.300 nan 0.000 0.577 68 T N -3.437 110.799 114.554 -0.531 0.000 3.023 68 T HA 0.281 4.631 4.350 0.000 0.000 0.249 68 T C 1.686 176.009 174.700 -0.629 0.000 1.050 68 T CA -0.017 61.829 62.100 -0.423 0.000 1.088 68 T CB 0.102 68.754 68.868 -0.361 0.000 0.946 68 T HN 0.205 nan 8.240 nan 0.000 0.480 69 R N -0.140 119.866 120.500 -0.823 0.000 2.556 69 R HA 0.186 4.526 4.340 0.000 0.000 0.276 69 R C 0.066 176.065 176.300 -0.502 0.000 0.931 69 R CA 0.425 56.182 56.100 -0.572 0.000 1.061 69 R CB 0.052 30.169 30.300 -0.305 0.000 1.432 69 R HN 0.589 nan 8.270 nan 0.000 0.547 70 H N 0.610 119.602 119.070 -0.131 0.000 2.958 70 H HA -0.155 4.401 4.556 0.000 0.000 0.274 70 H C 0.015 175.242 175.328 -0.167 0.000 1.184 70 H CA 1.371 57.361 56.048 -0.097 0.000 1.143 70 H CB -1.929 27.821 29.762 -0.019 0.000 1.297 70 H HN 0.425 nan 8.280 nan 0.000 0.356 71 N N -1.480 117.028 118.700 -0.320 0.000 2.036 71 N HA 0.243 4.983 4.740 0.000 0.000 0.228 71 N C 1.433 176.586 175.510 -0.595 0.000 1.368 71 N CA 0.818 53.671 53.050 -0.328 0.000 0.846 71 N CB 0.721 39.142 38.487 -0.110 0.000 1.145 71 N HN 0.417 nan 8.380 nan 0.000 0.502 72 G N -0.095 108.183 108.800 -0.870 0.000 2.195 72 G HA2 -0.309 3.651 3.960 0.000 0.000 0.224 72 G HA3 -0.309 3.651 3.960 0.000 0.000 0.224 72 G C 0.887 175.652 174.900 -0.225 0.000 0.990 72 G CA 0.687 45.471 45.100 -0.525 0.000 0.639 72 G HN 0.719 nan 8.290 nan 0.000 0.514 73 T N -1.637 112.784 114.554 -0.222 0.000 3.060 73 T HA 0.563 4.913 4.350 0.000 0.000 0.249 73 T C 1.395 175.994 174.700 -0.168 0.000 1.079 73 T CA 1.296 63.307 62.100 -0.148 0.000 1.013 73 T CB 0.915 69.712 68.868 -0.118 0.000 0.975 73 T HN 1.393 nan 8.240 nan 0.000 0.518 74 G N -0.279 108.379 108.800 -0.237 0.000 3.252 74 G HA2 0.663 4.623 3.960 0.000 0.000 0.181 74 G HA3 0.663 4.623 3.960 0.000 0.000 0.181 74 G C 0.184 174.887 174.900 -0.328 0.000 1.187 74 G CA -0.405 44.529 45.100 -0.276 0.000 0.886 74 G HN 1.074 nan 8.290 nan 0.000 0.615 75 G N -1.141 107.348 108.800 -0.518 0.000 2.712 75 G HA2 0.448 4.408 3.960 0.000 0.000 0.683 75 G HA3 0.448 4.408 3.960 0.000 0.000 0.683 75 G C -0.603 173.982 174.900 -0.526 0.000 1.320 75 G CA 0.190 44.822 45.100 -0.780 0.000 0.847 75 G HN 1.600 nan 8.290 nan 0.000 0.553 76 K N -1.519 118.614 120.400 -0.445 0.000 2.557 76 K HA 0.735 5.055 4.320 0.000 0.000 0.257 76 K C 0.052 176.745 176.600 0.155 0.000 0.933 76 K CA -0.158 56.063 56.287 -0.110 0.000 0.820 76 K CB 1.549 33.913 32.500 -0.227 0.000 1.330 76 K HN 1.641 nan 8.250 nan 0.000 0.432 77 S N 2.256 118.061 115.700 0.174 0.000 2.614 77 S HA 0.185 4.655 4.470 0.000 0.000 0.265 77 S C 1.400 176.071 174.600 0.118 0.000 1.303 77 S CA -0.555 57.769 58.200 0.207 0.000 1.000 77 S CB 0.132 63.556 63.200 0.372 0.000 0.935 77 S HN 0.853 nan 8.310 nan 0.000 0.551 78 I N -1.682 118.809 120.570 -0.131 0.000 3.176 78 I HA 0.060 4.230 4.170 0.000 0.000 0.275 78 I C 0.514 176.430 176.117 -0.334 0.000 1.298 78 I CA 0.782 61.945 61.300 -0.229 0.000 1.445 78 I CB -0.525 37.139 38.000 -0.560 0.000 1.075 78 I HN 0.594 nan 8.210 nan 0.000 0.482 79 Y N 2.186 122.475 120.300 -0.019 0.000 2.458 79 Y HA 0.598 5.148 4.550 -0.000 0.000 0.256 79 Y C 1.351 177.271 175.900 0.032 0.000 1.159 79 Y CA -0.164 57.909 58.100 -0.044 0.000 1.261 79 Y CB -0.019 38.333 38.460 -0.178 0.000 1.119 79 Y HN 0.390 nan 8.280 nan 0.000 0.524 80 G N 0.858 109.746 108.800 0.147 0.000 2.352 80 G HA2 -0.203 3.757 3.960 0.000 0.000 0.324 80 G HA3 -0.203 3.757 3.960 0.000 0.000 0.324 80 G C 0.623 175.582 174.900 0.098 0.000 1.249 80 G CA -0.187 44.973 45.100 0.100 0.000 1.053 80 G HN 0.278 nan 8.290 nan 0.000 0.492 81 E N 0.184 120.424 120.200 0.066 0.000 2.150 81 E HA 0.067 4.417 4.350 0.000 0.000 0.193 81 E C 0.983 177.632 176.600 0.083 0.000 0.985 81 E CA 1.482 57.906 56.400 0.040 0.000 0.814 81 E CB -0.115 29.590 29.700 0.009 0.000 0.752 81 E HN 0.795 nan 8.360 nan 0.000 0.466 82 K N -0.023 120.458 120.400 0.134 0.000 2.575 82 K HA 0.396 4.716 4.320 0.000 0.000 0.279 82 K C -1.371 175.394 176.600 0.275 0.000 0.969 82 K CA -0.956 55.424 56.287 0.155 0.000 0.868 82 K CB 1.486 34.013 32.500 0.045 0.000 1.457 82 K HN 0.090 nan 8.250 nan 0.000 0.426 83 F N -1.149 118.841 119.950 0.067 0.000 2.613 83 F HA 0.493 5.020 4.527 -0.000 0.000 0.314 83 F C -0.257 175.545 175.800 0.003 0.000 1.075 83 F CA -1.109 56.910 58.000 0.032 0.000 0.945 83 F CB 1.042 40.067 39.000 0.041 0.000 1.310 83 F HN 0.591 nan 8.300 nan 0.000 0.467 84 E N 0.531 120.769 120.200 0.064 0.000 2.408 84 E HA 0.040 4.390 4.350 0.000 0.000 0.259 84 E C -0.991 175.531 176.600 -0.131 0.000 1.110 84 E CA -0.232 56.144 56.400 -0.040 0.000 0.929 84 E CB 0.227 29.931 29.700 0.006 0.000 0.971 84 E HN 0.623 nan 8.360 nan 0.000 0.438 85 D N 2.189 122.503 120.400 -0.143 0.000 2.382 85 D HA -0.034 4.606 4.640 0.000 0.000 0.259 85 D C 0.807 176.957 176.300 -0.250 0.000 1.224 85 D CA 0.203 54.057 54.000 -0.243 0.000 0.894 85 D CB 0.884 41.542 40.800 -0.236 0.000 1.127 85 D HN 0.631 nan 8.370 nan 0.000 0.487 86 E N 2.626 122.701 120.200 -0.208 0.000 2.031 86 E HA -0.215 4.135 4.350 0.000 0.000 0.193 86 E C 0.096 176.574 176.600 -0.203 0.000 0.994 86 E CA 1.133 57.454 56.400 -0.131 0.000 0.800 86 E CB 0.317 29.990 29.700 -0.045 0.000 0.752 86 E HN 0.675 nan 8.360 nan 0.000 0.447 87 N N -3.148 115.338 118.700 -0.357 0.000 3.355 87 N HA 0.094 4.834 4.740 0.000 0.000 0.238 87 N C -1.418 173.757 175.510 -0.558 0.000 1.466 87 N CA -0.655 52.180 53.050 -0.357 0.000 0.882 87 N CB -0.044 38.376 38.487 -0.111 0.000 1.406 87 N HN -0.064 nan 8.380 nan 0.000 0.500 88 F N -0.050 119.925 119.950 0.043 0.000 2.881 88 F HA 0.537 5.064 4.527 0.000 0.000 0.343 88 F C 1.046 176.863 175.800 0.029 0.000 1.233 88 F CA -0.692 57.337 58.000 0.048 0.000 1.262 88 F CB -0.209 38.826 39.000 0.059 0.000 0.980 88 F HN 0.428 nan 8.300 nan 0.000 0.506 89 I N -0.133 120.502 120.570 0.108 0.000 2.226 89 I HA -0.212 3.958 4.170 0.000 0.000 0.245 89 I C 0.899 177.038 176.117 0.037 0.000 1.100 89 I CA 1.255 62.591 61.300 0.060 0.000 1.374 89 I CB -0.096 37.913 38.000 0.015 0.000 1.057 89 I HN 0.029 nan 8.210 nan 0.000 0.413 90 L N 1.333 122.571 121.223 0.024 0.000 2.357 90 L HA 0.305 4.645 4.340 0.000 0.000 0.273 90 L C -0.044 176.816 176.870 -0.016 0.000 1.080 90 L CA -0.571 54.250 54.840 -0.033 0.000 0.803 90 L CB 0.678 42.694 42.059 -0.073 0.000 1.174 90 L HN -0.025 nan 8.230 nan 0.000 0.443 91 K N 0.325 120.696 120.400 -0.048 0.000 2.258 91 K HA 0.405 4.725 4.320 0.000 0.000 0.236 91 K C -0.814 175.722 176.600 -0.105 0.000 1.008 91 K CA -0.961 55.317 56.287 -0.014 0.000 0.869 91 K CB 1.031 33.556 32.500 0.042 0.000 1.171 91 K HN 0.384 nan 8.250 nan 0.000 0.447 92 H N 0.704 119.779 119.070 0.009 0.000 3.008 92 H HA 0.084 4.640 4.556 0.000 0.000 0.268 92 H C 0.828 176.144 175.328 -0.020 0.000 1.323 92 H CA 0.046 56.084 56.048 -0.017 0.000 1.401 92 H CB -0.064 29.669 29.762 -0.049 0.000 1.556 92 H HN 0.603 nan 8.280 nan 0.000 0.502 93 T N -0.613 113.973 114.554 0.053 0.000 3.057 93 T HA 0.359 4.709 4.350 0.000 0.000 0.254 93 T C 1.133 175.861 174.700 0.047 0.000 1.094 93 T CA 0.307 62.430 62.100 0.039 0.000 1.088 93 T CB 0.517 69.390 68.868 0.008 0.000 0.934 93 T HN 0.632 nan 8.240 nan 0.000 0.497 94 G N 1.037 109.870 108.800 0.055 0.000 2.323 94 G HA2 0.465 4.425 3.960 0.000 0.000 0.291 94 G HA3 0.465 4.425 3.960 0.000 0.000 0.291 94 G C -3.320 171.618 174.900 0.063 0.000 1.278 94 G CA -1.108 44.028 45.100 0.060 0.000 0.860 94 G HN -0.008 nan 8.290 nan 0.000 0.504 95 P HA 0.356 nan 4.420 nan 0.000 0.267 95 P C 1.038 178.360 177.300 0.037 0.000 1.200 95 P CA 2.070 65.205 63.100 0.058 0.000 0.772 95 P CB 0.941 32.671 31.700 0.052 0.000 0.855 96 G N 2.025 110.846 108.800 0.035 0.000 2.241 96 G HA2 -0.209 3.751 3.960 0.000 0.000 0.244 96 G HA3 -0.209 3.751 3.960 0.000 0.000 0.244 96 G C 0.246 175.139 174.900 -0.012 0.000 0.998 96 G CA -0.494 44.615 45.100 0.014 0.000 0.621 96 G HN 0.480 nan 8.290 nan 0.000 0.519 97 I N 1.432 121.988 120.570 -0.024 0.000 2.683 97 I HA 0.246 4.416 4.170 0.000 0.000 0.286 97 I C 0.480 176.448 176.117 -0.247 0.000 1.175 97 I CA -0.089 61.148 61.300 -0.104 0.000 1.429 97 I CB 0.915 38.875 38.000 -0.067 0.000 1.371 97 I HN 0.218 nan 8.210 nan 0.000 0.569 98 L N 7.330 128.279 121.223 -0.456 0.000 2.287 98 L HA 0.458 4.798 4.340 0.000 0.000 0.287 98 L C -0.141 176.115 176.870 -1.023 0.000 1.022 98 L CA 0.437 54.801 54.840 -0.792 0.000 0.814 98 L CB 1.408 42.786 42.059 -1.135 0.000 1.217 98 L HN 0.633 nan 8.230 nan 0.000 0.420 99 S N 4.991 120.162 115.700 -0.882 0.000 2.564 99 S HA 0.686 5.156 4.470 0.000 0.000 0.274 99 S C -0.827 173.751 174.600 -0.036 0.000 1.124 99 S CA -0.848 57.040 58.200 -0.519 0.000 0.869 99 S CB 1.144 63.938 63.200 -0.677 0.000 1.105 99 S HN 0.531 nan 8.310 nan 0.000 0.472 100 M N 3.225 123.088 119.600 0.439 0.000 2.185 100 M HA 0.399 4.879 4.480 0.000 0.000 0.357 100 M C 0.533 177.256 176.300 0.705 0.000 1.260 100 M CA -0.322 55.290 55.300 0.520 0.000 1.124 100 M CB 0.343 33.131 32.600 0.313 0.000 1.600 100 M HN 0.803 nan 8.290 nan 0.000 0.467 101 A N 4.725 127.928 122.820 0.638 0.000 2.351 101 A HA 0.591 4.911 4.320 0.000 0.000 0.257 101 A C 0.176 177.983 177.584 0.372 0.000 1.087 101 A CA -0.331 52.035 52.037 0.549 0.000 0.798 101 A CB 0.186 19.398 19.000 0.353 0.000 1.033 101 A HN 0.966 nan 8.150 nan 0.000 0.488 102 N N -1.584 117.307 118.700 0.319 0.000 3.243 102 N HA 0.616 5.356 4.740 0.000 0.000 0.280 102 N C -0.817 174.757 175.510 0.107 0.000 1.545 102 N CA -0.092 53.041 53.050 0.137 0.000 0.854 102 N CB 1.255 39.763 38.487 0.034 0.000 1.612 102 N HN 0.741 nan 8.380 nan 0.000 0.577 103 A N -0.877 121.970 122.820 0.046 0.000 2.956 103 A HA 0.804 5.124 4.320 0.000 0.000 0.294 103 A C 0.610 178.204 177.584 0.017 0.000 0.993 103 A CA 0.141 52.201 52.037 0.038 0.000 1.032 103 A CB -1.231 17.784 19.000 0.025 0.000 1.129 103 A HN 1.684 nan 8.150 nan 0.000 0.505 104 G N 0.028 108.830 108.800 0.003 0.000 2.462 104 G HA2 0.111 4.071 3.960 0.000 0.000 0.685 104 G HA3 0.111 4.071 3.960 0.000 0.000 0.685 104 G C -3.378 171.511 174.900 -0.017 0.000 1.295 104 G CA -0.849 44.246 45.100 -0.009 0.000 0.941 104 G HN 0.161 nan 8.290 nan 0.000 0.554 105 P HA 0.179 nan 4.420 nan 0.000 0.262 105 P C 0.256 177.559 177.300 0.005 0.000 1.182 105 P CA 0.623 63.737 63.100 0.022 0.000 0.761 105 P CB 0.144 31.863 31.700 0.032 0.000 0.795 106 N N 0.364 119.061 118.700 -0.005 0.000 2.740 106 N HA -0.137 4.604 4.740 0.000 0.000 0.248 106 N C -0.043 175.425 175.510 -0.070 0.000 1.062 106 N CA 1.580 54.602 53.050 -0.047 0.000 0.704 106 N CB -1.947 36.532 38.487 -0.013 0.000 0.968 106 N HN 0.579 nan 8.380 nan 0.000 0.547 107 T N -4.092 110.408 114.554 -0.090 0.000 3.296 107 T HA 0.147 4.497 4.350 0.000 0.000 0.285 107 T C 0.267 174.891 174.700 -0.126 0.000 1.014 107 T CA -0.616 61.438 62.100 -0.077 0.000 0.920 107 T CB 0.364 69.214 68.868 -0.030 0.000 1.143 107 T HN 0.049 nan 8.240 nan 0.000 0.522 108 N N 1.596 120.111 118.700 -0.307 0.000 2.454 108 N HA 0.309 5.049 4.740 0.000 0.000 0.260 108 N C 0.789 176.157 175.510 -0.237 0.000 1.218 108 N CA 0.648 53.433 53.050 -0.442 0.000 0.904 108 N CB 1.480 39.297 38.487 -1.117 0.000 1.065 108 N HN 0.583 nan 8.380 nan 0.000 0.462 109 G N 0.367 109.182 108.800 0.026 0.000 2.851 109 G HA2 0.070 4.030 3.960 0.000 0.000 0.208 109 G HA3 0.070 4.030 3.960 0.000 0.000 0.208 109 G C 0.575 175.671 174.900 0.326 0.000 1.894 109 G CA 0.088 45.299 45.100 0.186 0.000 0.732 109 G HN 0.534 nan 8.290 nan 0.000 0.802 110 S N -0.882 114.985 115.700 0.278 0.000 2.632 110 S HA 0.307 4.777 4.470 0.000 0.000 0.237 110 S C 0.525 175.467 174.600 0.569 0.000 1.037 110 S CA -0.160 58.316 58.200 0.459 0.000 1.009 110 S CB 0.291 63.772 63.200 0.468 0.000 0.974 110 S HN 0.384 nan 8.310 nan 0.000 0.544 111 Q N 1.098 121.103 119.800 0.342 0.000 2.293 111 Q HA 0.604 4.944 4.340 0.000 0.000 0.251 111 Q C -0.821 175.409 176.000 0.384 0.000 0.930 111 Q CA -0.422 55.526 55.803 0.241 0.000 0.893 111 Q CB 0.891 29.709 28.738 0.133 0.000 1.215 111 Q HN 0.651 nan 8.270 nan 0.000 0.425 112 F N -0.316 119.818 119.950 0.306 0.000 2.715 112 F HA 0.788 5.315 4.527 -0.000 0.000 0.318 112 F C -1.420 174.586 175.800 0.344 0.000 1.141 112 F CA -1.601 56.603 58.000 0.340 0.000 0.950 112 F CB 1.096 40.315 39.000 0.366 0.000 1.374 112 F HN 0.419 nan 8.300 nan 0.000 0.477 113 F N -0.202 119.961 119.950 0.355 0.000 2.613 113 F HA 0.836 5.363 4.527 -0.000 0.000 0.310 113 F C -1.793 174.154 175.800 0.245 0.000 1.085 113 F CA -1.991 56.127 58.000 0.197 0.000 0.945 113 F CB 1.431 40.404 39.000 -0.044 0.000 1.298 113 F HN 0.456 nan 8.300 nan 0.000 0.455 114 I N 2.740 123.523 120.570 0.355 0.000 2.355 114 I HA 0.334 4.504 4.170 0.000 0.000 0.288 114 I C -0.590 175.632 176.117 0.177 0.000 0.999 114 I CA -0.627 60.797 61.300 0.206 0.000 1.163 114 I CB 1.198 39.397 38.000 0.332 0.000 1.316 114 I HN 0.687 nan 8.210 nan 0.000 0.454 115 C N 3.758 123.131 119.300 0.122 0.000 2.637 115 C HA 0.186 4.646 4.460 0.000 0.000 0.418 115 C C 1.772 176.828 174.990 0.111 0.000 1.319 115 C CA -0.250 58.857 59.018 0.147 0.000 1.949 115 C CB 0.039 27.872 27.740 0.154 0.000 2.639 115 C HN 0.869 nan 8.230 nan 0.000 0.594 116 T N -1.181 113.445 114.554 0.121 0.000 3.129 116 T HA 0.550 4.900 4.350 0.000 0.000 0.267 116 T C 0.023 174.801 174.700 0.129 0.000 1.018 116 T CA 0.343 62.508 62.100 0.107 0.000 0.903 116 T CB 0.047 68.972 68.868 0.095 0.000 1.067 116 T HN 1.073 nan 8.240 nan 0.000 0.549 117 A N 0.764 123.679 122.820 0.159 0.000 2.586 117 A HA 0.673 4.993 4.320 0.000 0.000 0.290 117 A C -1.191 176.481 177.584 0.146 0.000 1.086 117 A CA -1.169 50.966 52.037 0.165 0.000 0.665 117 A CB 1.012 20.148 19.000 0.227 0.000 1.279 117 A HN 0.240 nan 8.150 nan 0.000 0.423 118 K N 0.983 121.459 120.400 0.126 0.000 2.383 118 K HA 0.348 4.668 4.320 0.000 0.000 0.286 118 K C -0.100 176.505 176.600 0.008 0.000 1.051 118 K CA 0.829 57.167 56.287 0.085 0.000 0.974 118 K CB 0.196 32.751 32.500 0.091 0.000 0.968 118 K HN 0.733 nan 8.250 nan 0.000 0.475 119 T N 0.704 115.146 114.554 -0.188 0.000 3.377 119 T HA 0.129 4.479 4.350 0.000 0.000 0.270 119 T C 0.768 174.946 174.700 -0.870 0.000 1.586 119 T CA -0.720 60.831 62.100 -0.914 0.000 1.487 119 T CB 0.691 69.092 68.868 -0.778 0.000 0.994 119 T HN 0.758 nan 8.240 nan 0.000 0.689 120 E N 0.954 120.942 120.200 -0.353 0.000 2.160 120 E HA -0.167 4.183 4.350 0.000 0.000 0.195 120 E C 1.371 177.931 176.600 -0.067 0.000 0.991 120 E CA 1.701 58.052 56.400 -0.081 0.000 0.810 120 E CB -0.139 29.614 29.700 0.089 0.000 0.742 120 E HN 0.967 nan 8.360 nan 0.000 0.466 121 W N 0.126 121.422 121.300 -0.006 0.000 2.424 121 W HA -0.075 4.585 4.660 0.000 0.000 0.264 121 W C 1.162 177.669 176.519 -0.021 0.000 1.229 121 W CA 0.377 57.708 57.345 -0.023 0.000 1.208 121 W CB -0.433 28.997 29.460 -0.051 0.000 1.127 121 W HN -0.027 nan 8.180 nan 0.000 0.588 122 L N 0.910 121.849 121.223 -0.473 0.000 2.567 122 L HA 0.114 4.454 4.340 0.000 0.000 0.225 122 L C 0.370 177.212 176.870 -0.048 0.000 1.119 122 L CA -0.153 54.505 54.840 -0.303 0.000 0.871 122 L CB -0.814 40.822 42.059 -0.705 0.000 1.036 122 L HN -0.241 nan 8.230 nan 0.000 0.459 123 D N 1.357 121.770 120.400 0.021 0.000 2.493 123 D HA 0.194 4.834 4.640 0.000 0.000 0.240 123 D C 1.314 177.624 176.300 0.018 0.000 1.142 123 D CA 1.444 55.554 54.000 0.184 0.000 0.872 123 D CB 0.984 41.866 40.800 0.136 0.000 1.173 123 D HN 0.281 nan 8.370 nan 0.000 0.467 124 G N 2.201 110.948 108.800 -0.088 0.000 2.179 124 G HA2 -0.378 3.582 3.960 0.000 0.000 0.260 124 G HA3 -0.378 3.582 3.960 0.000 0.000 0.260 124 G C 1.059 175.294 174.900 -1.109 0.000 0.977 124 G CA 0.650 45.337 45.100 -0.688 0.000 0.641 124 G HN 0.536 nan 8.290 nan 0.000 0.533 125 K N -0.787 119.375 120.400 -0.396 0.000 2.474 125 K HA 0.211 4.531 4.320 0.000 0.000 0.204 125 K C 0.296 176.879 176.600 -0.028 0.000 1.220 125 K CA -0.051 56.099 56.287 -0.227 0.000 0.966 125 K CB 0.572 33.023 32.500 -0.082 0.000 1.049 125 K HN 0.520 nan 8.250 nan 0.000 0.554 126 H N 0.389 119.721 119.070 0.436 0.000 2.589 126 H HA 0.229 4.785 4.556 0.000 0.000 0.351 126 H C -0.916 174.770 175.328 0.596 0.000 1.074 126 H CA -0.810 55.569 56.048 0.552 0.000 1.203 126 H CB 2.159 32.282 29.762 0.601 0.000 1.558 126 H HN -0.238 nan 8.280 nan 0.000 0.522 127 V N 4.501 124.702 119.914 0.477 0.000 2.415 127 V HA -0.017 4.103 4.120 0.000 0.000 0.267 127 V C 0.646 176.899 176.094 0.266 0.000 1.042 127 V CA -0.319 62.128 62.300 0.246 0.000 1.000 127 V CB 0.538 32.372 31.823 0.018 0.000 1.015 127 V HN 0.422 nan 8.190 nan 0.000 0.478 128 V N 7.273 127.257 119.914 0.117 0.000 2.555 128 V HA 0.203 4.323 4.120 0.000 0.000 0.286 128 V C 0.569 176.749 176.094 0.144 0.000 1.044 128 V CA 0.296 62.572 62.300 -0.040 0.000 1.026 128 V CB 0.586 32.268 31.823 -0.235 0.000 0.981 128 V HN 0.944 nan 8.190 nan 0.000 0.480 129 F N 1.781 121.693 119.950 -0.064 0.000 2.915 129 F HA 0.789 5.317 4.527 0.000 0.000 0.347 129 F C 0.449 176.115 175.800 -0.224 0.000 1.104 129 F CA 0.006 57.981 58.000 -0.041 0.000 1.126 129 F CB 0.153 39.101 39.000 -0.087 0.000 1.145 129 F HN 0.570 nan 8.300 nan 0.000 0.541 130 G N 0.624 108.940 108.800 -0.806 0.000 2.550 130 G HA2 0.539 4.499 3.960 0.000 0.000 0.293 130 G HA3 0.539 4.499 3.960 0.000 0.000 0.293 130 G C -2.272 172.187 174.900 -0.735 0.000 1.402 130 G CA -1.059 43.366 45.100 -1.126 0.000 0.784 130 G HN 0.226 nan 8.290 nan 0.000 0.482 131 K N -0.093 119.933 120.400 -0.623 0.000 2.543 131 K HA 0.503 4.823 4.320 0.000 0.000 0.255 131 K C -0.659 175.876 176.600 -0.108 0.000 0.934 131 K CA -0.679 55.485 56.287 -0.204 0.000 0.810 131 K CB 2.638 35.164 32.500 0.045 0.000 1.315 131 K HN 0.406 nan 8.250 nan 0.000 0.433 132 V N 5.102 124.988 119.914 -0.048 0.000 2.539 132 V HA -0.099 4.022 4.120 0.000 0.000 0.300 132 V C 1.301 177.300 176.094 -0.158 0.000 1.019 132 V CA 0.866 63.056 62.300 -0.183 0.000 1.160 132 V CB 0.814 32.539 31.823 -0.163 0.000 0.901 132 V HN 0.828 nan 8.190 nan 0.000 0.481 133 K N 3.588 123.864 120.400 -0.208 0.000 2.057 133 K HA 0.121 4.441 4.320 0.000 0.000 0.209 133 K C 0.598 177.123 176.600 -0.125 0.000 1.028 133 K CA 0.474 56.684 56.287 -0.128 0.000 0.950 133 K CB 0.259 32.693 32.500 -0.109 0.000 0.784 133 K HN 0.725 nan 8.250 nan 0.000 0.448 134 E N -1.679 118.426 120.200 -0.159 0.000 2.195 134 E HA 0.406 4.756 4.350 0.000 0.000 0.271 134 E C -0.885 175.623 176.600 -0.153 0.000 0.923 134 E CA 0.227 56.553 56.400 -0.123 0.000 0.790 134 E CB 1.974 31.619 29.700 -0.091 0.000 1.155 134 E HN 0.478 nan 8.360 nan 0.000 0.402 135 G N 2.954 111.693 108.800 -0.102 0.000 2.164 135 G HA2 -0.256 3.704 3.960 0.000 0.000 0.212 135 G HA3 -0.256 3.704 3.960 0.000 0.000 0.212 135 G C 0.646 175.498 174.900 -0.079 0.000 1.031 135 G CA 0.284 45.334 45.100 -0.083 0.000 0.730 135 G HN 0.493 nan 8.290 nan 0.000 0.501 136 M N 1.812 121.371 119.600 -0.069 0.000 2.202 136 M HA -0.041 4.439 4.480 0.000 0.000 0.262 136 M C 2.456 178.744 176.300 -0.020 0.000 1.063 136 M CA 2.359 57.633 55.300 -0.044 0.000 1.097 136 M CB -0.500 32.081 32.600 -0.031 0.000 1.382 136 M HN 0.599 nan 8.290 nan 0.000 0.413 137 N N 0.256 118.946 118.700 -0.017 0.000 2.223 137 N HA -0.172 4.568 4.740 0.000 0.000 0.185 137 N C 1.439 176.953 175.510 0.006 0.000 1.016 137 N CA 1.577 54.625 53.050 -0.004 0.000 0.863 137 N CB -0.731 37.754 38.487 -0.004 0.000 0.983 137 N HN 0.347 nan 8.380 nan 0.000 0.429 138 I N 1.096 121.667 120.570 0.002 0.000 2.286 138 I HA -0.099 4.071 4.170 0.000 0.000 0.245 138 I C 2.407 178.534 176.117 0.017 0.000 1.104 138 I CA 0.427 61.738 61.300 0.018 0.000 1.397 138 I CB -1.111 36.900 38.000 0.017 0.000 1.072 138 I HN -0.046 nan 8.210 nan 0.000 0.417 139 V N 0.997 120.911 119.914 0.000 0.000 2.343 139 V HA -0.257 3.863 4.120 0.000 0.000 0.247 139 V C 2.442 178.541 176.094 0.008 0.000 1.051 139 V CA 1.689 63.987 62.300 -0.003 0.000 1.036 139 V CB -0.782 31.047 31.823 0.010 0.000 0.654 139 V HN 0.387 nan 8.190 nan 0.000 0.451 140 E N 0.134 120.342 120.200 0.013 0.000 2.110 140 E HA -0.171 4.179 4.350 0.000 0.000 0.193 140 E C 2.294 178.902 176.600 0.014 0.000 0.988 140 E CA 1.289 57.698 56.400 0.014 0.000 0.804 140 E CB -0.332 29.374 29.700 0.009 0.000 0.745 140 E HN 0.619 nan 8.360 nan 0.000 0.458 141 A N 0.539 123.379 122.820 0.034 0.000 1.930 141 A HA -0.162 4.158 4.320 0.000 0.000 0.217 141 A C 2.097 179.778 177.584 0.162 0.000 1.175 141 A CA 1.120 53.197 52.037 0.067 0.000 0.627 141 A CB -0.360 18.702 19.000 0.103 0.000 0.815 141 A HN 0.144 nan 8.150 nan 0.000 0.443 142 M N -0.995 118.692 119.600 0.146 0.000 2.108 142 M HA -0.204 4.276 4.480 0.000 0.000 0.261 142 M C 2.132 178.530 176.300 0.165 0.000 1.066 142 M CA 1.952 57.356 55.300 0.173 0.000 1.107 142 M CB -0.379 32.188 32.600 -0.055 0.000 1.356 142 M HN 0.568 nan 8.290 nan 0.000 0.406 143 E N 0.355 120.590 120.200 0.059 0.000 2.130 143 E HA -0.239 4.111 4.350 0.000 0.000 0.196 143 E C 1.931 178.536 176.600 0.008 0.000 0.998 143 E CA 1.324 57.745 56.400 0.035 0.000 0.806 143 E CB 0.069 29.783 29.700 0.024 0.000 0.738 143 E HN 0.440 nan 8.360 nan 0.000 0.459 144 R N -0.877 119.577 120.500 -0.078 0.000 2.189 144 R HA -0.098 4.242 4.340 0.000 0.000 0.223 144 R C 1.510 177.624 176.300 -0.310 0.000 1.092 144 R CA 0.876 56.833 56.100 -0.238 0.000 0.989 144 R CB -0.072 29.987 30.300 -0.402 0.000 0.876 144 R HN 0.185 nan 8.270 nan 0.000 0.457 145 F N -0.141 119.811 119.950 0.003 0.000 2.797 145 F HA 0.196 4.723 4.527 0.000 0.000 0.302 145 F C 1.695 177.505 175.800 0.016 0.000 1.130 145 F CA -0.079 57.926 58.000 0.009 0.000 1.387 145 F CB -0.109 38.895 39.000 0.006 0.000 1.107 145 F HN -0.018 nan 8.300 nan 0.000 0.577 146 G N -0.356 108.524 108.800 0.133 0.000 2.510 146 G HA2 0.527 4.487 3.960 0.000 0.000 0.280 146 G HA3 0.527 4.487 3.960 0.000 0.000 0.280 146 G C -0.506 174.437 174.900 0.071 0.000 1.386 146 G CA 0.113 45.273 45.100 0.099 0.000 1.047 146 G HN 0.225 nan 8.290 nan 0.000 0.527 147 S N -2.756 112.984 115.700 0.067 0.000 2.636 147 S HA 0.390 4.860 4.470 0.000 0.000 0.268 147 S C 0.708 175.344 174.600 0.060 0.000 1.159 147 S CA -0.700 57.532 58.200 0.054 0.000 0.815 147 S CB 1.785 65.016 63.200 0.052 0.000 1.130 147 S HN 0.544 nan 8.310 nan 0.000 0.471 148 R N 1.032 121.560 120.500 0.046 0.000 2.103 148 R HA -0.150 4.190 4.340 0.000 0.000 0.242 148 R C 1.667 177.998 176.300 0.052 0.000 1.142 148 R CA 2.272 58.398 56.100 0.044 0.000 0.960 148 R CB -0.563 29.750 30.300 0.022 0.000 0.858 148 R HN 0.830 nan 8.270 nan 0.000 0.439 149 N N -1.293 117.436 118.700 0.048 0.000 2.412 149 N HA 0.020 4.760 4.740 0.000 0.000 0.184 149 N C 0.986 176.536 175.510 0.067 0.000 1.101 149 N CA 1.181 54.262 53.050 0.052 0.000 0.881 149 N CB 0.721 39.233 38.487 0.041 0.000 0.969 149 N HN 0.305 nan 8.380 nan 0.000 0.459 150 G N -0.531 108.313 108.800 0.072 0.000 2.238 150 G HA2 -0.275 3.685 3.960 0.000 0.000 0.217 150 G HA3 -0.275 3.685 3.960 0.000 0.000 0.217 150 G C -0.108 174.835 174.900 0.073 0.000 0.996 150 G CA -0.016 45.128 45.100 0.072 0.000 0.632 150 G HN 0.477 nan 8.290 nan 0.000 0.503 151 K N 2.480 122.925 120.400 0.075 0.000 2.451 151 K HA 0.344 4.664 4.320 0.000 0.000 0.280 151 K C 0.770 177.423 176.600 0.088 0.000 1.020 151 K CA 0.921 57.256 56.287 0.080 0.000 1.008 151 K CB 0.176 32.717 32.500 0.069 0.000 0.917 151 K HN 0.460 nan 8.250 nan 0.000 0.478 152 T N 0.411 115.025 114.554 0.099 0.000 2.845 152 T HA 0.144 4.494 4.350 0.000 0.000 0.288 152 T C 1.180 175.950 174.700 0.117 0.000 0.980 152 T CA -0.814 61.358 62.100 0.119 0.000 1.071 152 T CB 1.603 70.541 68.868 0.117 0.000 0.941 152 T HN 0.427 nan 8.240 nan 0.000 0.487 153 S N 2.185 117.983 115.700 0.164 0.000 2.382 153 S HA -0.004 4.466 4.470 0.000 0.000 0.228 153 S C 0.903 175.579 174.600 0.127 0.000 1.027 153 S CA 0.883 59.180 58.200 0.162 0.000 0.991 153 S CB -0.169 63.172 63.200 0.235 0.000 0.823 153 S HN 0.689 nan 8.310 nan 0.000 0.469 154 K N 0.809 121.265 120.400 0.093 0.000 2.400 154 K HA 0.379 4.699 4.320 0.000 0.000 0.246 154 K C -0.997 175.558 176.600 -0.075 0.000 0.995 154 K CA -0.778 55.483 56.287 -0.043 0.000 0.840 154 K CB 1.134 33.514 32.500 -0.201 0.000 1.293 154 K HN -0.097 nan 8.250 nan 0.000 0.445 155 K N 2.017 122.373 120.400 -0.073 0.000 2.294 155 K HA 0.178 4.498 4.320 0.000 0.000 0.288 155 K C -0.136 176.424 176.600 -0.068 0.000 1.072 155 K CA -0.163 56.100 56.287 -0.039 0.000 0.960 155 K CB 0.041 32.526 32.500 -0.025 0.000 1.043 155 K HN 0.310 nan 8.250 nan 0.000 0.455 156 I N 3.003 123.562 120.570 -0.019 0.000 2.312 156 I HA 0.125 4.295 4.170 0.000 0.000 0.291 156 I C 0.635 176.836 176.117 0.140 0.000 1.031 156 I CA 0.083 61.384 61.300 0.001 0.000 1.293 156 I CB 0.850 38.850 38.000 0.001 0.000 1.403 156 I HN 0.397 nan 8.210 nan 0.000 0.484 157 T N 6.996 121.615 114.554 0.109 0.000 2.900 157 T HA 0.583 4.933 4.350 0.000 0.000 0.295 157 T C 0.137 174.914 174.700 0.128 0.000 1.044 157 T CA -0.440 61.732 62.100 0.120 0.000 0.995 157 T CB 1.655 70.551 68.868 0.047 0.000 1.072 157 T HN 0.278 nan 8.240 nan 0.000 0.473 158 I N 3.640 124.252 120.570 0.070 0.000 2.243 158 I HA 0.229 4.399 4.170 0.000 0.000 0.297 158 I C 1.623 177.735 176.117 -0.009 0.000 1.161 158 I CA -0.371 60.910 61.300 -0.031 0.000 1.298 158 I CB 0.530 38.332 38.000 -0.331 0.000 1.475 158 I HN 0.795 nan 8.210 nan 0.000 0.561 159 A N 4.073 126.920 122.820 0.045 0.000 1.883 159 A HA -0.164 4.156 4.320 0.000 0.000 0.217 159 A C 0.870 178.487 177.584 0.055 0.000 1.186 159 A CA 1.621 53.688 52.037 0.049 0.000 0.624 159 A CB -0.126 18.913 19.000 0.064 0.000 0.822 159 A HN 0.635 nan 8.150 nan 0.000 0.444 160 D N -3.327 117.130 120.400 0.094 0.000 2.661 160 D HA 0.538 5.179 4.640 0.000 0.000 0.228 160 D C -1.168 175.173 176.300 0.068 0.000 1.210 160 D CA 0.151 54.219 54.000 0.113 0.000 0.826 160 D CB 1.996 42.932 40.800 0.227 0.000 1.542 160 D HN 0.581 nan 8.370 nan 0.000 0.447 161 C N 0.588 119.813 119.300 -0.126 0.000 3.285 161 C HA 1.109 5.569 4.460 0.000 0.000 0.325 161 C C 0.116 174.687 174.990 -0.698 0.000 1.304 161 C CA -0.084 58.639 59.018 -0.492 0.000 1.319 161 C CB 1.129 28.814 27.740 -0.092 0.000 1.640 161 C HN 0.805 nan 8.230 nan 0.000 0.477 162 G N 0.451 108.578 108.800 -1.121 0.000 2.348 162 G HA2 0.511 4.471 3.960 0.000 0.000 0.296 162 G HA3 0.511 4.471 3.960 0.000 0.000 0.296 162 G C -2.346 172.418 174.900 -0.227 0.000 1.258 162 G CA -0.432 44.389 45.100 -0.466 0.000 0.868 162 G HN 1.075 nan 8.290 nan 0.000 0.488 163 Q N -0.258 119.586 119.800 0.074 0.000 2.293 163 Q HA 0.642 4.982 4.340 0.000 0.000 0.261 163 Q C 0.368 176.522 176.000 0.257 0.000 0.960 163 Q CA -0.678 55.211 55.803 0.144 0.000 0.882 163 Q CB 1.640 30.416 28.738 0.064 0.000 1.275 163 Q HN 0.455 nan 8.270 nan 0.000 0.445 164 L N 1.677 123.047 121.223 0.246 0.000 2.116 164 L HA 0.184 4.524 4.340 0.000 0.000 0.200 164 L C 0.471 177.392 176.870 0.086 0.000 1.084 164 L CA 0.663 55.599 54.840 0.160 0.000 0.766 164 L CB 0.113 42.248 42.059 0.127 0.000 0.930 164 L HN 0.620 nan 8.230 nan 0.000 0.453 165 E N 0.000 120.243 120.200 0.071 0.000 2.725 165 E HA 0.000 4.350 4.350 0.000 0.000 0.291 165 E CA 0.000 56.428 56.400 0.046 0.000 0.976 165 E CB 0.000 29.718 29.700 0.031 0.000 0.812 165 E HN 0.000 nan 8.360 nan 0.000 0.440