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 1e57_1_A DATA FIRST_RESID 29 DATA SEQUENCE SPAIVLPFQF EATTFGTAET AAQVSLQTAD PITKLTAPYR HAQIVECKAI DATA SEQUENCE LTPTDLAVSN PLTVYLAWVP ANSPATPTQI LRVYGGQSFV LGGAISAAKT DATA SEQUENCE IEVPLNLDSV NRMLKDSVTY TDTPKLLAYS RAPTNPSKIP TASIQISGRI DATA SEQUENCE RLSKPMLIAN 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 29 S HA 0.000 nan 4.470 nan 0.000 0.327 29 S C 0.000 174.636 174.600 0.060 0.000 1.055 29 S CA 0.000 58.231 58.200 0.052 0.000 1.107 29 S CB 0.000 63.233 63.200 0.054 0.000 0.593 30 P HA 0.858 nan 4.420 nan 0.000 0.299 30 P C -0.581 176.750 177.300 0.053 0.000 1.323 30 P CA -0.461 62.666 63.100 0.046 0.000 0.896 30 P CB 1.410 33.130 31.700 0.033 0.000 1.081 31 A N 2.090 124.930 122.820 0.032 0.000 2.301 31 A HA 0.844 5.164 4.320 0.000 0.000 0.287 31 A C 0.040 177.621 177.584 -0.005 0.000 1.274 31 A CA -0.550 51.493 52.037 0.009 0.000 0.865 31 A CB 0.161 19.129 19.000 -0.052 0.000 1.324 31 A HN 0.698 nan 8.150 nan 0.000 0.508 32 I N -3.117 117.426 120.570 -0.046 0.000 2.969 32 I HA 0.695 4.865 4.170 0.000 0.000 0.307 32 I C -0.994 175.077 176.117 -0.078 0.000 1.149 32 I CA -1.132 60.145 61.300 -0.040 0.000 1.008 32 I CB 1.874 39.867 38.000 -0.012 0.000 1.232 32 I HN 0.304 nan 8.210 nan 0.000 0.435 33 V N 4.460 124.340 119.914 -0.057 0.000 2.686 33 V HA 0.523 4.643 4.120 0.000 0.000 0.295 33 V C -0.030 176.029 176.094 -0.059 0.000 1.057 33 V CA -0.436 61.826 62.300 -0.062 0.000 1.012 33 V CB 1.502 33.294 31.823 -0.052 0.000 1.006 33 V HN 0.566 nan 8.190 nan 0.000 0.477 34 L N 5.103 126.294 121.223 -0.053 0.000 2.482 34 L HA 0.555 4.895 4.340 0.000 0.000 0.263 34 L C -2.793 174.063 176.870 -0.024 0.000 0.957 34 L CA -1.374 53.450 54.840 -0.027 0.000 0.836 34 L CB 3.583 45.629 42.059 -0.023 0.000 1.324 34 L HN 0.504 nan 8.230 nan 0.000 0.406 35 P HA 0.654 nan 4.420 nan 0.000 0.285 35 P C -1.630 175.647 177.300 -0.039 0.000 1.285 35 P CA -0.414 62.569 63.100 -0.194 0.000 0.854 35 P CB 1.309 32.915 31.700 -0.158 0.000 1.180 36 F N -2.612 117.362 119.950 0.041 0.000 2.807 36 F HA 0.723 5.250 4.527 0.000 0.000 0.316 36 F C -1.790 174.064 175.800 0.091 0.000 1.162 36 F CA -0.907 57.147 58.000 0.090 0.000 0.910 36 F CB 1.177 40.260 39.000 0.138 0.000 1.314 36 F HN 0.341 nan 8.300 nan 0.000 0.454 37 Q N 1.023 121.145 119.800 0.537 0.000 2.617 37 Q HA 0.638 4.978 4.340 0.000 0.000 0.270 37 Q C -2.319 173.856 176.000 0.292 0.000 0.967 37 Q CA -0.747 55.209 55.803 0.255 0.000 0.887 37 Q CB 3.142 31.913 28.738 0.055 0.000 1.516 37 Q HN 0.989 nan 8.270 nan 0.000 0.395 38 F N -1.935 118.103 119.950 0.147 0.000 2.672 38 F HA 0.605 5.132 4.527 0.000 0.000 0.311 38 F C -0.494 175.343 175.800 0.062 0.000 1.113 38 F CA -0.748 57.302 58.000 0.084 0.000 0.996 38 F CB 0.424 39.459 39.000 0.059 0.000 1.286 38 F HN 0.498 nan 8.300 nan 0.000 0.441 39 E N 1.271 121.581 120.200 0.184 0.000 2.491 39 E HA 0.470 4.820 4.350 0.000 0.000 0.250 39 E C 0.675 177.398 176.600 0.205 0.000 1.061 39 E CA 0.328 56.792 56.400 0.106 0.000 0.942 39 E CB 0.395 30.149 29.700 0.090 0.000 0.957 39 E HN 1.219 nan 8.360 nan 0.000 0.480 40 A N 2.932 125.811 122.820 0.098 0.000 1.825 40 A HA 0.278 4.598 4.320 0.000 0.000 0.214 40 A C 1.247 178.913 177.584 0.136 0.000 1.206 40 A CA 1.813 53.954 52.037 0.173 0.000 0.609 40 A CB 0.303 19.331 19.000 0.046 0.000 0.851 40 A HN 0.901 nan 8.150 nan 0.000 0.445 41 T N -1.606 112.986 114.554 0.064 0.000 3.486 41 T HA 0.278 4.628 4.350 0.000 0.000 0.375 41 T C -0.704 174.007 174.700 0.018 0.000 1.459 41 T CA 0.023 62.150 62.100 0.044 0.000 1.151 41 T CB 1.168 70.061 68.868 0.043 0.000 1.336 41 T HN 0.386 nan 8.240 nan 0.000 0.477 42 T N 1.883 116.446 114.554 0.015 0.000 2.775 42 T HA 0.444 4.794 4.350 0.000 0.000 0.281 42 T C 0.290 174.988 174.700 -0.003 0.000 0.908 42 T CA -0.196 61.906 62.100 0.002 0.000 1.123 42 T CB -1.155 67.715 68.868 0.003 0.000 0.879 42 T HN 0.634 nan 8.240 nan 0.000 0.547 43 F N 3.347 123.289 119.950 -0.013 0.000 2.626 43 F HA 0.628 5.155 4.527 0.000 0.000 0.353 43 F C 1.084 176.867 175.800 -0.028 0.000 1.230 43 F CA -0.645 57.343 58.000 -0.020 0.000 1.298 43 F CB -0.422 38.558 39.000 -0.034 0.000 1.670 43 F HN 0.900 nan 8.300 nan 0.000 0.633 44 G N -0.643 108.145 108.800 -0.019 0.000 2.645 44 G HA2 0.126 4.086 3.960 0.000 0.000 0.208 44 G HA3 0.126 4.086 3.960 0.000 0.000 0.208 44 G C 1.429 176.319 174.900 -0.017 0.000 1.264 44 G CA 1.186 46.273 45.100 -0.021 0.000 0.586 44 G HN 0.558 nan 8.290 nan 0.000 0.952 45 T N 1.127 115.675 114.554 -0.009 0.000 2.564 45 T HA 0.337 4.687 4.350 0.000 0.000 0.259 45 T C 1.298 175.995 174.700 -0.005 0.000 1.087 45 T CA 2.213 64.309 62.100 -0.006 0.000 1.184 45 T CB -0.589 68.278 68.868 -0.002 0.000 0.864 45 T HN 0.586 nan 8.240 nan 0.000 0.403 46 A N 0.130 122.950 122.820 0.000 0.000 2.373 46 A HA 0.601 4.921 4.320 0.000 0.000 0.291 46 A C -0.065 177.527 177.584 0.012 0.000 1.171 46 A CA -0.553 51.487 52.037 0.005 0.000 0.922 46 A CB 0.518 19.523 19.000 0.008 0.000 1.400 46 A HN 0.614 nan 8.150 nan 0.000 0.474 47 E N 0.623 120.838 120.200 0.026 0.000 2.188 47 E HA 0.212 4.562 4.350 0.000 0.000 0.243 47 E C 0.369 177.012 176.600 0.072 0.000 1.269 47 E CA 0.470 56.905 56.400 0.059 0.000 0.979 47 E CB -0.884 28.864 29.700 0.080 0.000 1.076 47 E HN 0.742 nan 8.360 nan 0.000 0.452 48 T N 2.135 116.726 114.554 0.063 0.000 2.832 48 T HA 0.546 4.896 4.350 0.000 0.000 0.296 48 T C -0.118 174.658 174.700 0.126 0.000 0.968 48 T CA 0.090 62.226 62.100 0.060 0.000 1.107 48 T CB 0.878 69.762 68.868 0.025 0.000 0.916 48 T HN 0.494 nan 8.240 nan 0.000 0.517 49 A N 1.614 124.482 122.820 0.080 0.000 2.521 49 A HA 0.798 5.118 4.320 0.000 0.000 0.298 49 A C -0.391 177.195 177.584 0.003 0.000 1.044 49 A CA 0.138 52.214 52.037 0.065 0.000 0.911 49 A CB 0.181 19.157 19.000 -0.039 0.000 1.376 49 A HN 2.251 nan 8.150 nan 0.000 0.392 50 A N 0.684 123.512 122.820 0.013 0.000 2.564 50 A HA 1.034 5.354 4.320 0.000 0.000 0.291 50 A C -0.542 177.051 177.584 0.014 0.000 1.102 50 A CA 0.303 52.343 52.037 0.006 0.000 0.660 50 A CB 0.488 19.495 19.000 0.013 0.000 1.283 50 A HN 2.427 nan 8.150 nan 0.000 0.430 51 Q N -0.526 119.285 119.800 0.019 0.000 2.337 51 Q HA 0.715 5.056 4.340 0.000 0.000 0.266 51 Q C -0.646 175.382 176.000 0.047 0.000 1.023 51 Q CA -0.449 55.374 55.803 0.032 0.000 0.829 51 Q CB 1.370 30.129 28.738 0.035 0.000 1.306 51 Q HN 2.316 nan 8.270 nan 0.000 0.449 52 V N -0.533 119.422 119.914 0.070 0.000 2.487 52 V HA 0.906 5.026 4.120 0.000 0.000 0.298 52 V C 0.037 176.209 176.094 0.129 0.000 1.028 52 V CA -0.559 61.798 62.300 0.094 0.000 0.860 52 V CB 1.381 33.280 31.823 0.126 0.000 0.991 52 V HN 0.915 nan 8.190 nan 0.000 0.427 53 S N 4.479 120.235 115.700 0.093 0.000 2.489 53 S HA 0.541 5.011 4.470 0.000 0.000 0.291 53 S C 0.828 175.468 174.600 0.067 0.000 1.151 53 S CA -0.869 57.387 58.200 0.093 0.000 1.082 53 S CB 1.347 64.581 63.200 0.057 0.000 1.019 53 S HN 0.718 nan 8.310 nan 0.000 0.492 54 L N 4.049 125.318 121.223 0.076 0.000 2.217 54 L HA -0.017 4.323 4.340 0.000 0.000 0.211 54 L C 2.488 179.326 176.870 -0.054 0.000 1.107 54 L CA 1.492 56.340 54.840 0.013 0.000 0.783 54 L CB -1.312 40.758 42.059 0.017 0.000 0.919 54 L HN 0.820 nan 8.230 nan 0.000 0.442 55 Q N -0.519 119.265 119.800 -0.027 0.000 2.079 55 Q HA -0.171 4.169 4.340 0.000 0.000 0.200 55 Q C 2.133 178.102 176.000 -0.051 0.000 0.974 55 Q CA 2.240 58.019 55.803 -0.039 0.000 0.840 55 Q CB 0.102 28.835 28.738 -0.009 0.000 0.898 55 Q HN 0.644 nan 8.270 nan 0.000 0.430 56 T N -2.138 112.391 114.554 -0.042 0.000 3.009 56 T HA 0.205 4.555 4.350 0.000 0.000 0.258 56 T C 0.980 175.627 174.700 -0.089 0.000 1.063 56 T CA 0.322 62.393 62.100 -0.049 0.000 1.139 56 T CB -0.163 68.688 68.868 -0.027 0.000 0.890 56 T HN 0.212 nan 8.240 nan 0.000 0.471 57 A N 3.114 125.863 122.820 -0.118 0.000 2.520 57 A HA -0.065 4.255 4.320 0.000 0.000 0.279 57 A C 1.477 178.905 177.584 -0.260 0.000 1.031 57 A CA 0.690 52.597 52.037 -0.216 0.000 0.943 57 A CB -0.986 17.828 19.000 -0.311 0.000 0.899 57 A HN 0.624 nan 8.150 nan 0.000 0.508 58 D N 3.763 124.042 120.400 -0.202 0.000 2.269 58 D HA -0.211 4.429 4.640 0.000 0.000 0.191 58 D C -0.613 175.552 176.300 -0.225 0.000 1.007 58 D CA 2.474 56.373 54.000 -0.169 0.000 0.855 58 D CB -0.919 39.810 40.800 -0.120 0.000 0.979 58 D HN 0.434 nan 8.370 nan 0.000 0.452 59 P HA -0.202 nan 4.420 nan 0.000 0.212 59 P C 1.898 179.015 177.300 -0.304 0.000 1.128 59 P CA 1.384 64.289 63.100 -0.325 0.000 0.961 59 P CB -0.193 31.140 31.700 -0.611 0.000 0.782 60 I N -1.849 118.442 120.570 -0.465 0.000 2.065 60 I HA -0.391 3.779 4.170 0.000 0.000 0.236 60 I C 2.644 178.632 176.117 -0.215 0.000 1.028 60 I CA 2.698 63.771 61.300 -0.380 0.000 1.299 60 I CB -1.741 36.006 38.000 -0.422 0.000 1.015 60 I HN 0.140 nan 8.210 nan 0.000 0.396 61 T N 0.629 115.073 114.554 -0.183 0.000 2.620 61 T HA -0.356 3.994 4.350 0.000 0.000 0.267 61 T C 1.969 176.626 174.700 -0.070 0.000 1.044 61 T CA 3.351 65.387 62.100 -0.106 0.000 1.161 61 T CB -0.924 67.889 68.868 -0.092 0.000 0.862 61 T HN 0.388 nan 8.240 nan 0.000 0.438 62 K N 0.006 120.359 120.400 -0.078 0.000 2.633 62 K HA 0.453 4.773 4.320 0.000 0.000 0.193 62 K C 1.866 178.455 176.600 -0.017 0.000 1.033 62 K CA 1.347 57.609 56.287 -0.041 0.000 0.980 62 K CB -0.648 31.825 32.500 -0.045 0.000 0.800 62 K HN 0.640 nan 8.250 nan 0.000 0.493 63 L N -1.823 119.385 121.223 -0.026 0.000 2.948 63 L HA 0.197 4.537 4.340 0.000 0.000 0.259 63 L C 2.132 179.018 176.870 0.026 0.000 1.136 63 L CA 1.463 56.307 54.840 0.007 0.000 0.959 63 L CB 0.931 42.982 42.059 -0.013 0.000 1.370 63 L HN 0.334 nan 8.230 nan 0.000 0.552 64 T N -3.995 110.564 114.554 0.007 0.000 3.023 64 T HA 0.241 4.591 4.350 0.000 0.000 0.249 64 T C 1.868 176.646 174.700 0.129 0.000 1.050 64 T CA 0.571 62.692 62.100 0.035 0.000 1.088 64 T CB -0.180 68.667 68.868 -0.035 0.000 0.946 64 T HN 0.136 nan 8.240 nan 0.000 0.480 65 A N 3.255 126.120 122.820 0.076 0.000 1.954 65 A HA -0.064 4.256 4.320 0.000 0.000 0.222 65 A C 0.333 177.971 177.584 0.090 0.000 1.199 65 A CA 1.974 54.051 52.037 0.066 0.000 0.657 65 A CB -1.933 17.086 19.000 0.031 0.000 0.823 65 A HN 0.522 nan 8.150 nan 0.000 0.463 66 P HA -0.107 nan 4.420 nan 0.000 0.218 66 P C -0.292 176.868 177.300 -0.234 0.000 1.146 66 P CA 1.059 64.138 63.100 -0.036 0.000 0.813 66 P CB -0.090 31.614 31.700 0.006 0.000 0.778 67 Y N -3.018 117.281 120.300 -0.002 0.000 2.487 67 Y HA 0.630 5.180 4.550 0.000 0.000 0.337 67 Y C 1.613 177.525 175.900 0.019 0.000 1.076 67 Y CA -1.274 56.829 58.100 0.005 0.000 1.115 67 Y CB 0.500 38.954 38.460 -0.011 0.000 1.235 67 Y HN -0.421 nan 8.280 nan 0.000 0.468 68 R N 0.836 121.435 120.500 0.165 0.000 2.721 68 R HA 0.325 4.665 4.340 0.000 0.000 0.296 68 R C -0.859 175.570 176.300 0.216 0.000 1.174 68 R CA 0.264 56.446 56.100 0.137 0.000 1.129 68 R CB -1.169 29.183 30.300 0.087 0.000 1.316 68 R HN 0.870 nan 8.270 nan 0.000 0.571 69 H N -2.429 116.689 119.070 0.079 0.000 2.998 69 H HA 0.472 5.028 4.556 0.000 0.000 0.293 69 H C -2.045 173.290 175.328 0.011 0.000 1.248 69 H CA -0.442 55.625 56.048 0.032 0.000 1.691 69 H CB 0.318 30.100 29.762 0.033 0.000 2.267 69 H HN 0.415 nan 8.280 nan 0.000 0.448 70 A N 3.537 126.153 122.820 -0.342 0.000 2.456 70 A HA 0.757 5.077 4.320 0.000 0.000 0.288 70 A C -0.913 176.500 177.584 -0.284 0.000 1.042 70 A CA 0.035 51.834 52.037 -0.397 0.000 0.738 70 A CB 1.016 19.879 19.000 -0.229 0.000 1.266 70 A HN 1.161 nan 8.150 nan 0.000 0.407 71 Q N 1.513 121.142 119.800 -0.284 0.000 2.257 71 Q HA 0.689 5.029 4.340 0.000 0.000 0.255 71 Q C -0.287 175.650 176.000 -0.106 0.000 0.920 71 Q CA -0.549 55.164 55.803 -0.151 0.000 0.927 71 Q CB 1.349 30.029 28.738 -0.095 0.000 1.229 71 Q HN 1.805 nan 8.270 nan 0.000 0.433 72 I N 2.805 123.329 120.570 -0.076 0.000 2.581 72 I HA 0.394 4.564 4.170 0.000 0.000 0.288 72 I C 0.385 176.484 176.117 -0.031 0.000 1.047 72 I CA 0.210 61.492 61.300 -0.030 0.000 1.374 72 I CB 1.481 39.466 38.000 -0.024 0.000 1.423 72 I HN 0.459 nan 8.210 nan 0.000 0.549 73 V N 5.271 125.178 119.914 -0.013 0.000 3.405 73 V HA 0.226 4.346 4.120 0.000 0.000 0.211 73 V C 0.116 176.187 176.094 -0.039 0.000 1.151 73 V CA 0.192 62.473 62.300 -0.031 0.000 1.323 73 V CB -0.672 31.128 31.823 -0.037 0.000 1.357 73 V HN 0.803 nan 8.190 nan 0.000 0.506 74 E N 0.406 120.579 120.200 -0.044 0.000 2.191 74 E HA 0.560 4.910 4.350 0.000 0.000 0.278 74 E C -1.070 175.503 176.600 -0.045 0.000 0.972 74 E CA -0.397 55.970 56.400 -0.056 0.000 0.804 74 E CB 1.930 31.587 29.700 -0.072 0.000 1.110 74 E HN 0.347 nan 8.360 nan 0.000 0.394 75 C N 2.237 121.512 119.300 -0.041 0.000 2.811 75 C HA 0.831 5.291 4.460 0.000 0.000 0.352 75 C C -1.016 173.990 174.990 0.027 0.000 1.098 75 C CA 0.082 59.102 59.018 0.003 0.000 1.295 75 C CB 0.393 28.115 27.740 -0.029 0.000 1.758 75 C HN 1.036 nan 8.230 nan 0.000 0.488 76 K N 2.470 122.938 120.400 0.114 0.000 2.477 76 K HA 0.963 5.283 4.320 0.000 0.000 0.255 76 K C -0.771 175.987 176.600 0.263 0.000 0.952 76 K CA 0.111 56.513 56.287 0.191 0.000 0.826 76 K CB 1.666 34.218 32.500 0.087 0.000 1.331 76 K HN 2.038 nan 8.250 nan 0.000 0.437 77 A N 1.703 124.713 122.820 0.317 0.000 2.287 77 A HA 0.752 5.073 4.320 0.000 0.000 0.317 77 A C -0.152 177.452 177.584 0.034 0.000 1.220 77 A CA -0.577 51.559 52.037 0.164 0.000 0.835 77 A CB -0.379 18.657 19.000 0.060 0.000 1.180 77 A HN 1.354 nan 8.150 nan 0.000 0.500 78 I N 0.220 120.772 120.570 -0.030 0.000 2.793 78 I HA 0.831 5.001 4.170 0.000 0.000 0.313 78 I C -0.627 175.427 176.117 -0.104 0.000 0.998 78 I CA -1.241 60.018 61.300 -0.068 0.000 1.140 78 I CB 1.071 39.029 38.000 -0.071 0.000 1.327 78 I HN 0.389 nan 8.210 nan 0.000 0.491 79 L N 2.221 123.359 121.223 -0.143 0.000 2.385 79 L HA 0.749 5.089 4.340 0.000 0.000 0.273 79 L C -0.901 175.881 176.870 -0.146 0.000 0.990 79 L CA 0.214 54.954 54.840 -0.166 0.000 0.821 79 L CB 1.959 43.853 42.059 -0.274 0.000 1.279 79 L HN 0.853 nan 8.230 nan 0.000 0.412 80 T N 5.493 119.982 114.554 -0.109 0.000 2.890 80 T HA 0.518 4.868 4.350 0.000 0.000 0.295 80 T C -2.727 171.930 174.700 -0.071 0.000 0.993 80 T CA -1.035 61.013 62.100 -0.087 0.000 0.979 80 T CB 1.664 70.492 68.868 -0.066 0.000 0.967 80 T HN 0.324 nan 8.240 nan 0.000 0.441 81 P HA 0.287 nan 4.420 nan 0.000 0.276 81 P C 0.025 177.301 177.300 -0.039 0.000 1.230 81 P CA -0.399 62.669 63.100 -0.052 0.000 0.776 81 P CB 0.391 32.061 31.700 -0.051 0.000 0.888 82 T N -1.540 112.995 114.554 -0.032 0.000 2.922 82 T HA 0.138 4.488 4.350 0.000 0.000 0.285 82 T C 1.060 175.748 174.700 -0.021 0.000 1.005 82 T CA -0.645 61.440 62.100 -0.025 0.000 1.061 82 T CB 0.845 69.700 68.868 -0.021 0.000 1.007 82 T HN 0.418 nan 8.240 nan 0.000 0.502 83 D N 0.783 121.172 120.400 -0.018 0.000 2.370 83 D HA -0.239 4.401 4.640 0.000 0.000 0.190 83 D C 1.589 177.880 176.300 -0.015 0.000 1.019 83 D CA 2.447 56.438 54.000 -0.015 0.000 0.869 83 D CB -0.204 40.588 40.800 -0.012 0.000 0.944 83 D HN 0.708 nan 8.370 nan 0.000 0.456 84 L N -1.357 119.858 121.223 -0.014 0.000 1.845 84 L HA 0.106 4.446 4.340 0.000 0.000 0.239 84 L C 2.336 179.197 176.870 -0.015 0.000 1.068 84 L CA 1.344 56.176 54.840 -0.013 0.000 1.094 84 L CB -1.205 40.846 42.059 -0.013 0.000 0.996 84 L HN 0.229 nan 8.230 nan 0.000 0.528 85 A N -0.624 122.186 122.820 -0.016 0.000 1.346 85 A HA -0.335 3.985 4.320 0.000 0.000 0.222 85 A C 2.004 179.579 177.584 -0.015 0.000 0.346 85 A CA 3.741 55.767 52.037 -0.018 0.000 1.095 85 A CB -2.749 16.238 19.000 -0.021 0.000 1.469 85 A HN 1.475 nan 8.150 nan 0.000 0.722 86 V N -0.657 119.249 119.914 -0.013 0.000 2.944 86 V HA -0.143 3.977 4.120 0.000 0.000 0.265 86 V C 2.161 178.250 176.094 -0.009 0.000 1.125 86 V CA 3.002 65.296 62.300 -0.010 0.000 1.145 86 V CB -1.686 30.132 31.823 -0.009 0.000 0.725 86 V HN 1.658 nan 8.190 nan 0.000 0.510 87 S N 2.249 117.943 115.700 -0.010 0.000 2.324 87 S HA -0.004 4.466 4.470 0.000 0.000 0.210 87 S C 1.129 175.723 174.600 -0.010 0.000 1.027 87 S CA 0.560 58.754 58.200 -0.009 0.000 0.945 87 S CB -0.697 62.498 63.200 -0.009 0.000 0.908 87 S HN 0.854 nan 8.310 nan 0.000 0.496 88 N N 2.595 121.288 118.700 -0.012 0.000 2.904 88 N HA 0.374 5.114 4.740 0.000 0.000 0.257 88 N C -3.174 172.325 175.510 -0.018 0.000 1.363 88 N CA -1.502 51.539 53.050 -0.015 0.000 0.856 88 N CB 1.143 39.621 38.487 -0.015 0.000 1.166 88 N HN 0.283 nan 8.380 nan 0.000 0.499 89 P HA 0.211 nan 4.420 nan 0.000 0.272 89 P C -0.456 176.828 177.300 -0.027 0.000 1.254 89 P CA -0.203 62.886 63.100 -0.018 0.000 0.795 89 P CB 1.047 32.741 31.700 -0.011 0.000 1.022 90 L N -2.808 118.397 121.223 -0.031 0.000 2.656 90 L HA 0.805 5.145 4.340 0.000 0.000 0.252 90 L C -0.420 176.425 176.870 -0.043 0.000 1.129 90 L CA -0.830 53.979 54.840 -0.052 0.000 0.962 90 L CB 0.514 42.530 42.059 -0.072 0.000 1.565 90 L HN 0.528 nan 8.230 nan 0.000 0.389 91 T N -1.136 113.367 114.554 -0.085 0.000 2.952 91 T HA 0.826 5.176 4.350 0.000 0.000 0.305 91 T C -0.672 173.925 174.700 -0.171 0.000 1.064 91 T CA -0.506 61.565 62.100 -0.049 0.000 1.008 91 T CB 1.490 70.357 68.868 -0.001 0.000 1.078 91 T HN 1.289 nan 8.240 nan 0.000 0.459 92 V N 0.202 120.092 119.914 -0.040 0.000 2.864 92 V HA 0.829 4.949 4.120 0.000 0.000 0.314 92 V C -1.610 174.595 176.094 0.185 0.000 1.073 92 V CA -1.265 60.974 62.300 -0.103 0.000 0.956 92 V CB 1.387 33.193 31.823 -0.027 0.000 1.023 92 V HN 0.856 nan 8.190 nan 0.000 0.435 93 Y N 2.563 122.875 120.300 0.019 0.000 2.446 93 Y HA 0.854 5.404 4.550 0.000 0.000 0.338 93 Y C -0.038 175.873 175.900 0.018 0.000 1.055 93 Y CA -1.912 56.200 58.100 0.020 0.000 1.101 93 Y CB 1.658 40.128 38.460 0.017 0.000 1.221 93 Y HN 0.603 nan 8.280 nan 0.000 0.460 94 L N 1.601 122.925 121.223 0.168 0.000 2.327 94 L HA 1.010 5.350 4.340 0.000 0.000 0.258 94 L C -0.787 176.050 176.870 -0.054 0.000 1.024 94 L CA -1.329 53.516 54.840 0.008 0.000 0.825 94 L CB 2.428 44.476 42.059 -0.018 0.000 1.386 94 L HN 0.738 nan 8.230 nan 0.000 0.417 95 A N 0.596 123.307 122.820 -0.181 0.000 2.580 95 A HA 0.451 4.771 4.320 0.000 0.000 0.301 95 A C -2.489 175.003 177.584 -0.152 0.000 1.054 95 A CA -0.524 51.446 52.037 -0.111 0.000 0.751 95 A CB 0.500 19.495 19.000 -0.008 0.000 1.275 95 A HN 0.678 nan 8.150 nan 0.000 0.403 96 W N 1.832 123.170 121.300 0.063 0.000 2.429 96 W HA 0.573 5.233 4.660 0.000 0.000 0.314 96 W C 0.040 176.600 176.519 0.068 0.000 1.062 96 W CA -0.573 56.812 57.345 0.066 0.000 1.211 96 W CB 2.199 31.697 29.460 0.063 0.000 1.305 96 W HN 1.042 nan 8.180 nan 0.000 0.476 97 V N 2.794 122.950 119.914 0.404 0.000 3.012 97 V HA 0.646 4.766 4.120 0.000 0.000 0.307 97 V C -2.549 173.666 176.094 0.202 0.000 1.166 97 V CA -2.974 59.470 62.300 0.241 0.000 0.974 97 V CB 1.928 33.852 31.823 0.169 0.000 1.040 97 V HN 0.330 nan 8.190 nan 0.000 0.428 98 P HA 0.218 nan 4.420 nan 0.000 0.271 98 P C 0.989 178.350 177.300 0.103 0.000 1.244 98 P CA 0.804 63.968 63.100 0.106 0.000 0.793 98 P CB 0.927 32.677 31.700 0.083 0.000 0.984 99 A N 2.193 125.066 122.820 0.088 0.000 1.873 99 A HA -0.270 4.050 4.320 0.000 0.000 0.219 99 A C 1.631 179.257 177.584 0.069 0.000 1.269 99 A CA 2.433 54.517 52.037 0.079 0.000 0.671 99 A CB -1.904 17.139 19.000 0.071 0.000 0.842 99 A HN 0.816 nan 8.150 nan 0.000 0.460 100 N N -0.203 118.533 118.700 0.060 0.000 2.150 100 N HA 0.042 4.783 4.740 0.000 0.000 0.248 100 N C 0.404 175.947 175.510 0.055 0.000 1.278 100 N CA 0.966 54.045 53.050 0.050 0.000 0.941 100 N CB -0.812 37.700 38.487 0.041 0.000 1.023 100 N HN 0.907 nan 8.380 nan 0.000 0.417 101 S N 0.224 115.953 115.700 0.048 0.000 3.232 101 S HA -0.051 4.419 4.470 0.000 0.000 0.706 101 S C -2.317 172.310 174.600 0.046 0.000 0.765 101 S CA -0.237 57.993 58.200 0.051 0.000 1.402 101 S CB -0.505 62.735 63.200 0.067 0.000 1.062 101 S HN 0.626 nan 8.310 nan 0.000 0.744 102 P HA 0.142 nan 4.420 nan 0.000 0.310 102 P C 0.318 177.637 177.300 0.032 0.000 1.512 102 P CA 0.658 63.776 63.100 0.029 0.000 0.753 102 P CB -0.898 30.816 31.700 0.023 0.000 1.608 103 A N 0.967 123.812 122.820 0.042 0.000 2.537 103 A HA 0.221 4.541 4.320 0.000 0.000 0.260 103 A C 0.646 178.248 177.584 0.031 0.000 1.082 103 A CA 0.262 52.326 52.037 0.044 0.000 0.765 103 A CB -0.464 18.572 19.000 0.060 0.000 1.019 103 A HN 0.256 nan 8.150 nan 0.000 0.507 104 T N 4.974 119.543 114.554 0.024 0.000 2.727 104 T HA 0.352 4.702 4.350 0.000 0.000 0.298 104 T C -1.974 172.731 174.700 0.007 0.000 0.942 104 T CA -1.246 60.857 62.100 0.006 0.000 0.997 104 T CB 1.090 69.959 68.868 0.000 0.000 0.917 104 T HN 0.418 nan 8.240 nan 0.000 0.487 105 P HA -0.218 nan 4.420 nan 0.000 0.219 105 P C 1.613 178.919 177.300 0.008 0.000 1.147 105 P CA 1.129 64.227 63.100 -0.004 0.000 0.821 105 P CB 0.182 31.850 31.700 -0.053 0.000 0.771 106 T N -3.168 111.354 114.554 -0.054 0.000 2.953 106 T HA -0.031 4.319 4.350 0.000 0.000 0.247 106 T C 1.968 176.746 174.700 0.131 0.000 1.029 106 T CA 1.317 63.410 62.100 -0.011 0.000 1.144 106 T CB -0.913 67.866 68.868 -0.148 0.000 0.870 106 T HN 0.048 nan 8.240 nan 0.000 0.446 107 Q N 0.729 120.567 119.800 0.062 0.000 2.557 107 Q HA 0.381 4.721 4.340 0.000 0.000 0.217 107 Q C 1.075 177.111 176.000 0.061 0.000 0.978 107 Q CA 0.496 56.333 55.803 0.057 0.000 0.950 107 Q CB -1.321 27.437 28.738 0.033 0.000 0.991 107 Q HN 0.883 nan 8.270 nan 0.000 0.533 108 I N -1.126 119.505 120.570 0.101 0.000 3.161 108 I HA 0.091 4.261 4.170 0.000 0.000 0.284 108 I C 1.624 177.747 176.117 0.009 0.000 1.252 108 I CA 1.064 62.417 61.300 0.089 0.000 1.374 108 I CB 0.591 38.703 38.000 0.187 0.000 1.359 108 I HN 0.653 nan 8.210 nan 0.000 0.606 109 L N 2.100 123.295 121.223 -0.047 0.000 2.700 109 L HA -0.364 3.976 4.340 0.000 0.000 0.417 109 L C 1.769 178.594 176.870 -0.075 0.000 0.711 109 L CA 1.838 56.597 54.840 -0.136 0.000 3.266 109 L CB -1.099 40.788 42.059 -0.287 0.000 0.570 109 L HN 0.832 nan 8.230 nan 0.000 0.784 110 R N 0.641 121.120 120.500 -0.035 0.000 2.357 110 R HA 0.110 4.450 4.340 0.000 0.000 0.202 110 R C -0.050 176.266 176.300 0.026 0.000 1.047 110 R CA 0.874 56.970 56.100 -0.007 0.000 1.034 110 R CB -0.055 30.249 30.300 0.006 0.000 0.875 110 R HN 0.362 nan 8.270 nan 0.000 0.473 111 V N 1.494 121.427 119.914 0.032 0.000 2.439 111 V HA 0.076 4.197 4.120 0.000 0.000 0.282 111 V C -0.224 175.932 176.094 0.103 0.000 1.039 111 V CA -0.961 61.384 62.300 0.076 0.000 0.913 111 V CB 0.824 32.693 31.823 0.076 0.000 0.983 111 V HN 0.098 nan 8.190 nan 0.000 0.460 112 Y N 3.794 124.103 120.300 0.015 0.000 2.903 112 Y HA 0.305 4.855 4.550 0.000 0.000 0.338 112 Y C 1.305 177.225 175.900 0.034 0.000 1.265 112 Y CA 1.686 59.796 58.100 0.017 0.000 1.532 112 Y CB 0.439 38.912 38.460 0.022 0.000 1.293 112 Y HN 1.026 nan 8.280 nan 0.000 0.609 113 G N 3.166 111.676 108.800 -0.482 0.000 2.171 113 G HA2 -0.142 3.818 3.960 0.000 0.000 0.238 113 G HA3 -0.142 3.818 3.960 0.000 0.000 0.238 113 G C 0.058 174.890 174.900 -0.113 0.000 1.039 113 G CA 0.050 44.980 45.100 -0.283 0.000 0.759 113 G HN 1.317 nan 8.290 nan 0.000 0.501 114 G N -1.026 107.687 108.800 -0.145 0.000 2.452 114 G HA2 0.739 4.699 3.960 0.000 0.000 0.324 114 G HA3 0.739 4.699 3.960 0.000 0.000 0.324 114 G C -0.433 174.362 174.900 -0.176 0.000 1.214 114 G CA -0.409 44.622 45.100 -0.114 0.000 0.947 114 G HN 0.494 nan 8.290 nan 0.000 0.478 115 Q N -0.423 119.269 119.800 -0.180 0.000 2.615 115 Q HA 0.755 5.095 4.340 0.000 0.000 0.298 115 Q C -1.120 174.636 176.000 -0.407 0.000 1.023 115 Q CA -1.059 54.548 55.803 -0.327 0.000 0.768 115 Q CB 2.555 31.096 28.738 -0.329 0.000 1.500 115 Q HN 0.612 nan 8.270 nan 0.000 0.441 116 S N 0.205 115.466 115.700 -0.732 0.000 2.535 116 S HA 0.798 5.269 4.470 0.000 0.000 0.272 116 S C -2.001 172.151 174.600 -0.746 0.000 1.149 116 S CA -0.501 57.389 58.200 -0.517 0.000 0.888 116 S CB 0.722 63.776 63.200 -0.242 0.000 1.110 116 S HN 0.446 nan 8.310 nan 0.000 0.463 117 F N 2.044 122.024 119.950 0.051 0.000 2.650 117 F HA 0.806 5.334 4.527 0.000 0.000 0.320 117 F C 0.252 176.064 175.800 0.019 0.000 1.091 117 F CA -0.919 57.093 58.000 0.020 0.000 0.962 117 F CB 0.862 39.864 39.000 0.003 0.000 1.363 117 F HN 0.523 nan 8.300 nan 0.000 0.482 118 V N -0.332 119.712 119.914 0.216 0.000 3.234 118 V HA 0.949 5.069 4.120 0.000 0.000 0.317 118 V C -1.285 174.854 176.094 0.076 0.000 1.147 118 V CA -1.060 61.304 62.300 0.107 0.000 1.037 118 V CB 2.016 33.877 31.823 0.064 0.000 1.148 118 V HN 0.673 nan 8.190 nan 0.000 0.455 119 L N 0.439 121.680 121.223 0.031 0.000 2.465 119 L HA 1.018 5.358 4.340 0.000 0.000 0.257 119 L C 0.591 177.460 176.870 -0.001 0.000 0.988 119 L CA 0.549 55.393 54.840 0.007 0.000 0.827 119 L CB 1.462 43.513 42.059 -0.013 0.000 1.397 119 L HN 1.404 nan 8.230 nan 0.000 0.410 120 G N 0.871 109.667 108.800 -0.007 0.000 2.680 120 G HA2 -0.066 3.894 3.960 0.000 0.000 0.222 120 G HA3 -0.066 3.894 3.960 0.000 0.000 0.222 120 G C 0.429 175.326 174.900 -0.005 0.000 1.460 120 G CA -0.173 44.923 45.100 -0.008 0.000 1.275 120 G HN 1.167 nan 8.290 nan 0.000 0.506 121 G N 1.160 109.959 108.800 -0.001 0.000 3.401 121 G HA2 0.675 4.635 3.960 0.000 0.000 0.251 121 G HA3 0.675 4.635 3.960 0.000 0.000 0.251 121 G C 0.155 175.058 174.900 0.005 0.000 0.960 121 G CA 1.448 46.548 45.100 0.000 0.000 1.900 121 G HN 2.021 nan 8.290 nan 0.000 0.645 122 A N 1.617 124.441 122.820 0.007 0.000 2.483 122 A HA 0.433 4.753 4.320 0.000 0.000 0.298 122 A C 0.385 177.978 177.584 0.014 0.000 1.052 122 A CA -0.749 51.297 52.037 0.015 0.000 0.978 122 A CB 0.129 19.144 19.000 0.025 0.000 1.506 122 A HN 0.711 nan 8.150 nan 0.000 0.388 123 I N 1.474 122.050 120.570 0.011 0.000 3.104 123 I HA -0.240 3.930 4.170 0.000 0.000 0.126 123 I C 0.508 176.618 176.117 -0.011 0.000 0.932 123 I CA 1.292 62.595 61.300 0.005 0.000 2.771 123 I CB -1.595 36.415 38.000 0.017 0.000 0.892 123 I HN 0.531 nan 8.210 nan 0.000 0.349 124 S N 2.041 117.732 115.700 -0.016 0.000 2.694 124 S HA 0.590 5.060 4.470 0.000 0.000 0.211 124 S C 0.948 175.532 174.600 -0.027 0.000 1.328 124 S CA 0.339 58.522 58.200 -0.028 0.000 1.236 124 S CB 1.033 64.218 63.200 -0.025 0.000 1.121 124 S HN 0.804 nan 8.310 nan 0.000 0.517 125 A N 0.240 123.044 122.820 -0.026 0.000 2.385 125 A HA 0.516 4.836 4.320 0.000 0.000 0.214 125 A C 0.658 178.230 177.584 -0.020 0.000 2.805 125 A CA 0.117 52.141 52.037 -0.023 0.000 1.499 125 A CB -0.511 18.479 19.000 -0.017 0.000 0.442 125 A HN 0.587 nan 8.150 nan 0.000 0.525 126 A N 1.199 124.007 122.820 -0.019 0.000 3.157 126 A HA 0.585 4.905 4.320 0.000 0.000 0.276 126 A C 0.552 178.124 177.584 -0.020 0.000 1.524 126 A CA 0.233 52.262 52.037 -0.014 0.000 1.236 126 A CB -1.020 17.976 19.000 -0.006 0.000 1.173 126 A HN 0.519 nan 8.150 nan 0.000 0.595 127 K N 0.730 121.115 120.400 -0.025 0.000 3.239 127 K HA -0.189 4.131 4.320 0.000 0.000 0.270 127 K C 0.486 177.059 176.600 -0.045 0.000 1.083 127 K CA 0.722 56.991 56.287 -0.030 0.000 0.782 127 K CB -2.464 30.023 32.500 -0.022 0.000 1.290 127 K HN 1.983 nan 8.250 nan 0.000 0.474 128 T N -3.113 111.406 114.554 -0.058 0.000 0.541 128 T HA -0.291 4.059 4.350 0.000 0.000 0.774 128 T C 0.849 175.477 174.700 -0.120 0.000 0.992 128 T CA 0.875 62.922 62.100 -0.088 0.000 4.077 128 T CB -0.340 68.478 68.868 -0.083 0.000 2.303 128 T HN 0.112 nan 8.240 nan 0.000 0.398 129 I N 0.369 120.831 120.570 -0.181 0.000 3.578 129 I HA 0.455 4.625 4.170 0.000 0.000 0.238 129 I C 1.258 177.287 176.117 -0.147 0.000 1.080 129 I CA 1.403 62.539 61.300 -0.273 0.000 1.538 129 I CB -1.723 35.925 38.000 -0.586 0.000 1.477 129 I HN 1.123 nan 8.210 nan 0.000 0.464 130 E N 0.932 121.053 120.200 -0.131 0.000 7.319 130 E HA -0.110 4.240 4.350 0.000 0.000 0.251 130 E C -1.507 175.112 176.600 0.031 0.000 0.944 130 E CA -0.163 56.215 56.400 -0.038 0.000 1.530 130 E CB -0.030 29.658 29.700 -0.019 0.000 0.918 130 E HN 0.104 nan 8.360 nan 0.000 0.271 131 V N 6.863 126.818 119.914 0.069 0.000 2.407 131 V HA 0.491 4.611 4.120 0.000 0.000 0.291 131 V C -1.782 174.460 176.094 0.247 0.000 1.018 131 V CA -1.110 61.278 62.300 0.145 0.000 0.842 131 V CB 1.775 33.671 31.823 0.121 0.000 0.996 131 V HN 0.437 nan 8.190 nan 0.000 0.426 132 P HA 0.244 nan 4.420 nan 0.000 0.277 132 P C -0.986 176.505 177.300 0.318 0.000 1.240 132 P CA -0.525 62.717 63.100 0.236 0.000 0.798 132 P CB 1.827 33.600 31.700 0.121 0.000 0.979 133 L N 2.857 124.106 121.223 0.043 0.000 2.265 133 L HA 0.435 4.775 4.340 0.000 0.000 0.289 133 L C -0.104 176.641 176.870 -0.209 0.000 1.033 133 L CA -0.621 53.955 54.840 -0.442 0.000 0.814 133 L CB -0.068 41.334 42.059 -1.095 0.000 1.203 133 L HN 0.290 nan 8.230 nan 0.000 0.423 134 N N 3.664 122.310 118.700 -0.091 0.000 2.508 134 N HA 0.087 4.827 4.740 0.000 0.000 0.264 134 N C 0.512 175.973 175.510 -0.082 0.000 1.216 134 N CA -0.042 52.987 53.050 -0.034 0.000 0.943 134 N CB 1.210 39.723 38.487 0.043 0.000 1.113 134 N HN 0.695 nan 8.380 nan 0.000 0.447 135 L N 1.525 122.715 121.223 -0.054 0.000 2.316 135 L HA 0.165 4.505 4.340 0.000 0.000 0.207 135 L C 1.276 178.133 176.870 -0.022 0.000 1.070 135 L CA 0.753 55.559 54.840 -0.057 0.000 0.820 135 L CB -0.315 41.715 42.059 -0.048 0.000 0.992 135 L HN 0.488 nan 8.230 nan 0.000 0.466 136 D N -0.244 120.155 120.400 -0.002 0.000 2.355 136 D HA -0.008 4.632 4.640 0.000 0.000 0.253 136 D C 1.487 177.801 176.300 0.023 0.000 1.187 136 D CA 0.756 54.763 54.000 0.012 0.000 0.900 136 D CB 0.269 41.080 40.800 0.017 0.000 0.915 136 D HN 0.432 nan 8.370 nan 0.000 0.516 137 S N -1.504 114.210 115.700 0.023 0.000 2.641 137 S HA 0.075 4.545 4.470 0.000 0.000 0.239 137 S C 1.273 175.897 174.600 0.040 0.000 1.081 137 S CA 0.001 58.227 58.200 0.045 0.000 0.904 137 S CB 0.165 63.407 63.200 0.071 0.000 0.803 137 S HN 0.124 nan 8.310 nan 0.000 0.510 138 V N 0.088 120.014 119.914 0.019 0.000 6.168 138 V HA 0.629 4.749 4.120 0.000 0.000 0.275 138 V C -0.454 175.653 176.094 0.021 0.000 1.598 138 V CA -0.662 61.653 62.300 0.024 0.000 0.646 138 V CB 0.337 32.164 31.823 0.006 0.000 1.463 138 V HN 0.483 nan 8.190 nan 0.000 0.394 139 N N -1.400 117.310 118.700 0.016 0.000 2.610 139 N HA 0.471 5.211 4.740 0.000 0.000 0.264 139 N C -0.370 175.127 175.510 -0.021 0.000 1.348 139 N CA -0.559 52.505 53.050 0.024 0.000 0.819 139 N CB 2.950 41.492 38.487 0.092 0.000 1.521 139 N HN 0.565 nan 8.380 nan 0.000 0.497 140 R N 0.592 121.067 120.500 -0.042 0.000 1.654 140 R HA 0.443 4.783 4.340 0.000 0.000 0.124 140 R C 0.249 176.461 176.300 -0.146 0.000 1.833 140 R CA 0.100 56.151 56.100 -0.081 0.000 1.809 140 R CB -0.496 29.765 30.300 -0.066 0.000 1.113 140 R HN 0.569 nan 8.270 nan 0.000 0.531 141 M N 1.682 121.174 119.600 -0.179 0.000 2.592 141 M HA -0.183 4.297 4.480 0.000 0.000 0.174 141 M C 1.264 177.397 176.300 -0.278 0.000 1.069 141 M CA 0.758 55.888 55.300 -0.283 0.000 0.619 141 M CB -2.510 29.715 32.600 -0.626 0.000 1.146 141 M HN 0.529 nan 8.290 nan 0.000 0.822 142 L N 0.235 121.358 121.223 -0.168 0.000 2.129 142 L HA 0.046 4.386 4.340 0.000 0.000 0.212 142 L C 1.493 178.296 176.870 -0.112 0.000 1.087 142 L CA 2.820 57.585 54.840 -0.126 0.000 0.757 142 L CB -1.384 40.610 42.059 -0.109 0.000 0.896 142 L HN 0.934 nan 8.230 nan 0.000 0.434 143 K N -0.113 120.224 120.400 -0.106 0.000 2.670 143 K HA 0.589 4.909 4.320 0.000 0.000 0.274 143 K C -0.866 175.742 176.600 0.013 0.000 1.068 143 K CA 0.058 56.319 56.287 -0.045 0.000 0.967 143 K CB 0.754 33.243 32.500 -0.017 0.000 1.297 143 K HN 0.561 nan 8.250 nan 0.000 0.477 144 D N -0.325 120.085 120.400 0.016 0.000 2.658 144 D HA 0.436 5.076 4.640 0.000 0.000 0.243 144 D C 1.213 177.578 176.300 0.109 0.000 1.159 144 D CA 0.328 54.385 54.000 0.096 0.000 1.084 144 D CB 1.740 42.567 40.800 0.045 0.000 1.227 144 D HN 0.166 nan 8.370 nan 0.000 0.636 145 S N -1.109 114.654 115.700 0.104 0.000 2.447 145 S HA 0.049 4.519 4.470 0.000 0.000 0.233 145 S C 1.028 175.693 174.600 0.108 0.000 1.006 145 S CA 0.344 58.593 58.200 0.082 0.000 0.957 145 S CB 0.070 63.298 63.200 0.047 0.000 0.773 145 S HN 0.278 nan 8.310 nan 0.000 0.507 146 V N 0.615 120.647 119.914 0.197 0.000 3.815 146 V HA 0.421 4.541 4.120 0.000 0.000 0.284 146 V C 0.479 176.712 176.094 0.232 0.000 1.266 146 V CA -0.574 61.831 62.300 0.174 0.000 0.923 146 V CB 0.992 32.874 31.823 0.099 0.000 1.267 146 V HN 0.280 nan 8.190 nan 0.000 0.461 147 T N -2.076 112.606 114.554 0.212 0.000 3.732 147 T HA 0.401 4.751 4.350 0.000 0.000 0.234 147 T C -0.589 174.259 174.700 0.247 0.000 1.146 147 T CA -0.322 61.900 62.100 0.204 0.000 1.454 147 T CB -0.805 68.122 68.868 0.098 0.000 0.910 147 T HN 0.259 nan 8.240 nan 0.000 0.640 148 Y N 2.291 122.600 120.300 0.015 0.000 3.053 148 Y HA 0.140 4.690 4.550 0.000 0.000 0.346 148 Y C 1.718 177.627 175.900 0.016 0.000 1.279 148 Y CA 0.261 58.370 58.100 0.015 0.000 1.513 148 Y CB -0.050 38.421 38.460 0.018 0.000 1.295 148 Y HN 0.542 nan 8.280 nan 0.000 0.642 149 T N -2.308 112.347 114.554 0.169 0.000 3.483 149 T HA 0.379 4.729 4.350 0.000 0.000 0.258 149 T C -0.397 174.362 174.700 0.098 0.000 1.013 149 T CA -0.522 61.641 62.100 0.106 0.000 1.078 149 T CB -0.256 68.651 68.868 0.066 0.000 1.111 149 T HN 0.516 nan 8.240 nan 0.000 0.538 150 D N 1.272 121.745 120.400 0.122 0.000 2.582 150 D HA 0.154 4.794 4.640 0.000 0.000 0.246 150 D C 0.658 177.003 176.300 0.075 0.000 1.334 150 D CA -0.131 53.927 54.000 0.097 0.000 0.805 150 D CB 1.019 41.886 40.800 0.111 0.000 1.087 150 D HN 0.526 nan 8.370 nan 0.000 0.499 151 T N -0.149 114.447 114.554 0.071 0.000 2.918 151 T HA 0.320 4.670 4.350 0.000 0.000 0.302 151 T C -2.518 172.209 174.700 0.045 0.000 1.045 151 T CA -1.652 60.469 62.100 0.035 0.000 1.114 151 T CB 1.182 70.068 68.868 0.029 0.000 0.965 151 T HN -0.253 nan 8.240 nan 0.000 0.540 152 P HA 0.457 nan 4.420 nan 0.000 0.272 152 P C -0.917 176.498 177.300 0.191 0.000 1.223 152 P CA -0.047 63.082 63.100 0.048 0.000 0.784 152 P CB 0.303 31.901 31.700 -0.170 0.000 0.923 153 K N 1.290 121.903 120.400 0.355 0.000 2.501 153 K HA 0.615 4.935 4.320 0.000 0.000 0.252 153 K C -1.790 175.080 176.600 0.449 0.000 0.934 153 K CA -0.694 55.798 56.287 0.341 0.000 0.797 153 K CB 1.343 33.961 32.500 0.195 0.000 1.270 153 K HN 0.483 nan 8.250 nan 0.000 0.431 154 L N 1.889 123.250 121.223 0.231 0.000 2.334 154 L HA 0.864 5.204 4.340 0.000 0.000 0.276 154 L C -1.446 175.360 176.870 -0.107 0.000 1.014 154 L CA -1.361 53.364 54.840 -0.192 0.000 0.815 154 L CB 1.411 43.154 42.059 -0.526 0.000 1.268 154 L HN 0.663 nan 8.230 nan 0.000 0.428 155 L N 4.754 125.890 121.223 -0.145 0.000 2.362 155 L HA 1.005 5.345 4.340 0.000 0.000 0.271 155 L C -0.234 176.619 176.870 -0.028 0.000 1.002 155 L CA -0.149 54.666 54.840 -0.042 0.000 0.818 155 L CB 1.631 43.697 42.059 0.012 0.000 1.298 155 L HN 0.846 nan 8.230 nan 0.000 0.420 156 A N 1.365 124.204 122.820 0.033 0.000 2.588 156 A HA 0.902 5.222 4.320 0.000 0.000 0.290 156 A C -2.142 175.536 177.584 0.157 0.000 1.136 156 A CA -0.530 51.551 52.037 0.073 0.000 0.681 156 A CB 1.852 20.862 19.000 0.016 0.000 1.282 156 A HN 0.717 nan 8.150 nan 0.000 0.421 157 Y N -0.534 119.706 120.300 -0.100 0.000 2.452 157 Y HA 0.529 5.079 4.550 0.000 0.000 0.323 157 Y C 0.016 175.696 175.900 -0.367 0.000 1.244 157 Y CA -0.293 57.700 58.100 -0.179 0.000 1.158 157 Y CB 1.058 39.448 38.460 -0.117 0.000 1.332 157 Y HN 1.059 nan 8.280 nan 0.000 0.456 158 S N 3.605 119.041 115.700 -0.440 0.000 3.316 158 S HA 0.483 4.953 4.470 0.000 0.000 0.174 158 S C 0.829 175.024 174.600 -0.676 0.000 0.734 158 S CA 0.961 58.788 58.200 -0.622 0.000 0.861 158 S CB 0.213 63.258 63.200 -0.258 0.000 1.009 158 S HN 1.083 nan 8.310 nan 0.000 0.728 159 R N -0.401 119.971 120.500 -0.214 0.000 1.615 159 R HA -0.031 4.309 4.340 0.000 0.000 0.344 159 R C 0.142 176.425 176.300 -0.030 0.000 0.195 159 R CA 1.066 57.131 56.100 -0.057 0.000 1.457 159 R CB -1.801 28.413 30.300 -0.143 0.000 1.776 159 R HN 1.150 nan 8.270 nan 0.000 0.195 160 A N 2.477 125.261 122.820 -0.060 0.000 1.991 160 A HA -0.159 4.161 4.320 0.000 0.000 0.257 160 A C -1.469 176.101 177.584 -0.022 0.000 1.283 160 A CA 1.079 53.093 52.037 -0.039 0.000 0.762 160 A CB -0.759 18.227 19.000 -0.024 0.000 1.135 160 A HN 0.591 nan 8.150 nan 0.000 0.321 161 P HA 0.233 nan 4.420 nan 0.000 0.322 161 P C 1.321 178.613 177.300 -0.014 0.000 1.414 161 P CA 0.764 63.855 63.100 -0.015 0.000 0.876 161 P CB -0.208 31.481 31.700 -0.018 0.000 2.176 162 T N -0.241 114.305 114.554 -0.013 0.000 6.609 162 T HA -0.294 4.056 4.350 0.000 0.000 0.204 162 T C 0.493 175.188 174.700 -0.009 0.000 1.650 162 T CA 2.106 64.200 62.100 -0.011 0.000 1.250 162 T CB -2.213 66.647 68.868 -0.014 0.000 1.462 162 T HN 0.519 nan 8.240 nan 0.000 0.418 163 N N 3.399 122.093 118.700 -0.010 0.000 2.621 163 N HA 0.366 5.106 4.740 0.000 0.000 0.237 163 N C -2.817 172.688 175.510 -0.009 0.000 0.997 163 N CA -1.193 51.852 53.050 -0.008 0.000 0.918 163 N CB 1.326 39.808 38.487 -0.007 0.000 1.122 163 N HN 0.383 nan 8.380 nan 0.000 0.510 164 P HA 0.084 nan 4.420 nan 0.000 0.271 164 P C -0.602 176.694 177.300 -0.006 0.000 1.380 164 P CA -0.005 63.090 63.100 -0.008 0.000 0.992 164 P CB 0.611 32.308 31.700 -0.005 0.000 1.230 165 S N 2.844 118.540 115.700 -0.008 0.000 2.614 165 S HA 0.154 4.624 4.470 0.000 0.000 0.265 165 S C 1.280 175.877 174.600 -0.005 0.000 1.303 165 S CA -0.528 57.668 58.200 -0.006 0.000 1.000 165 S CB 0.866 64.062 63.200 -0.008 0.000 0.935 165 S HN 0.348 nan 8.310 nan 0.000 0.551 166 K N 0.198 120.595 120.400 -0.004 0.000 2.458 166 K HA 0.205 4.525 4.320 0.000 0.000 0.194 166 K C -0.216 176.382 176.600 -0.003 0.000 1.024 166 K CA 0.142 56.428 56.287 -0.002 0.000 1.108 166 K CB -0.022 32.477 32.500 -0.001 0.000 0.846 166 K HN 0.327 nan 8.250 nan 0.000 0.518 167 I N 1.274 121.841 120.570 -0.004 0.000 2.441 167 I HA 0.254 4.424 4.170 0.000 0.000 0.295 167 I C -2.621 173.491 176.117 -0.007 0.000 0.994 167 I CA -3.018 58.278 61.300 -0.005 0.000 1.144 167 I CB 1.196 39.192 38.000 -0.006 0.000 1.314 167 I HN -0.157 nan 8.210 nan 0.000 0.445 168 P HA 0.133 nan 4.420 nan 0.000 0.267 168 P C -0.183 177.108 177.300 -0.015 0.000 1.201 168 P CA 0.210 63.303 63.100 -0.010 0.000 0.775 168 P CB 0.403 32.097 31.700 -0.009 0.000 0.854 169 T N -1.114 113.428 114.554 -0.020 0.000 2.978 169 T HA 0.473 4.823 4.350 0.000 0.000 0.248 169 T C 0.369 175.051 174.700 -0.030 0.000 1.018 169 T CA 0.311 62.396 62.100 -0.025 0.000 1.026 169 T CB 0.385 69.236 68.868 -0.028 0.000 1.032 169 T HN 0.581 nan 8.240 nan 0.000 0.485 170 A N 0.124 122.925 122.820 -0.031 0.000 2.604 170 A HA 0.764 5.084 4.320 0.000 0.000 0.295 170 A C 0.876 178.439 177.584 -0.035 0.000 1.067 170 A CA -0.233 51.780 52.037 -0.039 0.000 0.683 170 A CB 1.146 20.117 19.000 -0.049 0.000 1.281 170 A HN -0.078 nan 8.150 nan 0.000 0.407 171 S N 0.081 115.755 115.700 -0.043 0.000 2.315 171 S HA 0.135 4.605 4.470 0.000 0.000 0.211 171 S C 1.089 175.663 174.600 -0.043 0.000 1.029 171 S CA 1.582 59.759 58.200 -0.039 0.000 0.956 171 S CB -0.693 62.480 63.200 -0.045 0.000 0.918 171 S HN 1.402 nan 8.310 nan 0.000 0.470 172 I N -0.687 119.845 120.570 -0.064 0.000 5.582 172 I HA -0.260 3.910 4.170 0.000 0.000 0.139 172 I C 0.603 176.671 176.117 -0.082 0.000 1.814 172 I CA 0.119 61.376 61.300 -0.071 0.000 2.037 172 I CB -2.630 35.338 38.000 -0.053 0.000 3.362 172 I HN 0.574 nan 8.210 nan 0.000 0.169 173 Q N 1.655 121.399 119.800 -0.094 0.000 2.616 173 Q HA 0.513 4.853 4.340 0.000 0.000 0.269 173 Q C -0.097 175.760 176.000 -0.237 0.000 1.148 173 Q CA 1.061 56.765 55.803 -0.164 0.000 1.003 173 Q CB 0.828 29.485 28.738 -0.135 0.000 1.322 173 Q HN 0.501 nan 8.270 nan 0.000 0.518 174 I N 0.342 120.605 120.570 -0.512 0.000 2.647 174 I HA 0.594 4.764 4.170 0.000 0.000 0.295 174 I C 0.065 175.989 176.117 -0.321 0.000 1.078 174 I CA -0.571 60.478 61.300 -0.417 0.000 1.048 174 I CB 2.515 40.260 38.000 -0.425 0.000 1.239 174 I HN 0.924 nan 8.210 nan 0.000 0.421 175 S N 3.527 119.222 115.700 -0.007 0.000 2.697 175 S HA 1.032 5.502 4.470 0.000 0.000 0.289 175 S C -0.536 173.999 174.600 -0.109 0.000 1.149 175 S CA -0.356 57.834 58.200 -0.017 0.000 0.850 175 S CB 2.577 65.703 63.200 -0.123 0.000 1.151 175 S HN 1.206 nan 8.310 nan 0.000 0.491 176 G N -0.950 107.378 108.800 -0.787 0.000 2.353 176 G HA2 0.558 4.518 3.960 0.000 0.000 0.308 176 G HA3 0.558 4.518 3.960 0.000 0.000 0.308 176 G C -0.930 173.265 174.900 -1.175 0.000 1.418 176 G CA -0.235 44.426 45.100 -0.732 0.000 0.966 176 G HN 1.248 nan 8.290 nan 0.000 0.638 177 R N -0.929 119.303 120.500 -0.447 0.000 2.720 177 R HA 0.974 5.314 4.340 0.000 0.000 0.272 177 R C -0.309 175.993 176.300 0.003 0.000 0.991 177 R CA -0.191 55.761 56.100 -0.247 0.000 1.010 177 R CB 1.647 31.853 30.300 -0.156 0.000 1.141 177 R HN 1.823 nan 8.270 nan 0.000 0.494 178 I N 0.216 120.817 120.570 0.052 0.000 2.627 178 I HA 0.632 4.802 4.170 0.000 0.000 0.288 178 I C 0.222 176.306 176.117 -0.055 0.000 1.202 178 I CA -0.745 60.589 61.300 0.057 0.000 1.050 178 I CB 1.809 39.915 38.000 0.175 0.000 1.264 178 I HN 1.099 nan 8.210 nan 0.000 0.429 179 R N 5.880 126.324 120.500 -0.092 0.000 2.582 179 R HA 0.764 5.104 4.340 0.000 0.000 0.271 179 R C -1.257 174.907 176.300 -0.227 0.000 1.078 179 R CA 0.112 56.129 56.100 -0.140 0.000 1.127 179 R CB 0.444 30.676 30.300 -0.114 0.000 1.038 179 R HN 0.688 nan 8.270 nan 0.000 0.500 180 L N -1.680 119.381 121.223 -0.270 0.000 2.703 180 L HA 0.746 5.086 4.340 0.000 0.000 0.257 180 L C -0.097 176.665 176.870 -0.179 0.000 0.923 180 L CA -0.693 53.941 54.840 -0.345 0.000 0.936 180 L CB 0.938 42.692 42.059 -0.510 0.000 1.482 180 L HN 1.136 nan 8.230 nan 0.000 0.432 181 S N -0.374 115.326 115.700 0.001 0.000 3.070 181 S HA 0.914 5.384 4.470 0.000 0.000 0.320 181 S C 0.133 174.896 174.600 0.272 0.000 1.215 181 S CA 0.101 58.438 58.200 0.228 0.000 0.956 181 S CB 0.829 64.117 63.200 0.146 0.000 1.337 181 S HN 2.307 nan 8.310 nan 0.000 0.639 182 K N -0.156 120.362 120.400 0.197 0.000 5.349 182 K HA -0.018 4.302 4.320 0.000 0.000 0.360 182 K C -2.289 174.362 176.600 0.085 0.000 0.960 182 K CA 1.037 57.405 56.287 0.135 0.000 1.134 182 K CB -3.111 29.485 32.500 0.159 0.000 1.782 182 K HN 0.701 nan 8.250 nan 0.000 0.408 183 P HA 0.040 nan 4.420 nan 0.000 0.272 183 P C 0.357 177.600 177.300 -0.095 0.000 1.210 183 P CA -0.042 62.982 63.100 -0.127 0.000 0.789 183 P CB 0.285 31.927 31.700 -0.098 0.000 0.849 184 M N 2.026 121.536 119.600 -0.150 0.000 2.272 184 M HA 0.139 4.619 4.480 0.000 0.000 0.240 184 M C -1.460 174.795 176.300 -0.076 0.000 0.991 184 M CA -0.769 54.486 55.300 -0.076 0.000 1.008 184 M CB 0.895 33.475 32.600 -0.033 0.000 2.221 184 M HN 0.055 nan 8.290 nan 0.000 0.469 185 L N 5.037 126.229 121.223 -0.052 0.000 2.837 185 L HA -0.066 4.274 4.340 0.000 0.000 0.300 185 L C 0.744 177.591 176.870 -0.039 0.000 1.211 185 L CA 1.167 55.981 54.840 -0.042 0.000 0.890 185 L CB -1.803 40.241 42.059 -0.026 0.000 1.200 185 L HN 0.725 nan 8.230 nan 0.000 0.492 186 I N 1.831 122.377 120.570 -0.040 0.000 3.767 186 I HA 0.797 4.967 4.170 0.000 0.000 0.276 186 I C 1.373 177.477 176.117 -0.022 0.000 1.128 186 I CA -0.072 61.209 61.300 -0.031 0.000 1.212 186 I CB 0.458 38.434 38.000 -0.040 0.000 1.369 186 I HN 0.626 nan 8.210 nan 0.000 0.459 187 A N 0.079 122.889 122.820 -0.017 0.000 1.851 187 A HA -0.024 4.296 4.320 0.000 0.000 0.216 187 A C 1.201 178.777 177.584 -0.013 0.000 1.195 187 A CA 2.236 54.266 52.037 -0.012 0.000 0.622 187 A CB -0.951 18.044 19.000 -0.008 0.000 0.831 187 A HN 0.919 nan 8.150 nan 0.000 0.444 188 N N 0.000 118.691 118.700 -0.015 0.000 1.763 188 N HA 0.000 4.740 4.740 0.000 0.000 0.220 188 N CA 0.000 53.041 53.050 -0.014 0.000 0.885 188 N CB 0.000 38.481 38.487 -0.010 0.000 1.341 188 N HN 0.000 nan 8.380 nan 0.000 0.667