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 1s89_1_E DATA FIRST_RESID 1 DATA SEQUENCE MELTTRTLPA RKHIALVAHD HCKQMLMSWV ERHQPLLEQH VLYATGTTGN DATA SEQUENCE LISRATGMNV NAMLSGPMGG DQQVGALISE GKIDVLIFFW DPLNAVPNDP DATA SEQUENCE DVKALLRLAT VWNIPVATNV ATADFIIQSP HFNDAVDILI PDYQRYLADR DATA SEQUENCE LK 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 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.316 55.300 0.026 0.000 0.988 1 M CB 0.000 32.614 32.600 0.023 0.000 1.302 2 E N 1.762 121.972 120.200 0.016 0.000 2.398 2 E HA 0.776 5.126 4.350 -0.000 0.000 0.263 2 E C -0.657 175.945 176.600 0.002 0.000 1.046 2 E CA 0.091 56.496 56.400 0.009 0.000 0.908 2 E CB 0.493 30.202 29.700 0.015 0.000 0.963 2 E HN 1.378 nan 8.360 nan 0.000 0.431 3 L N 0.886 122.109 121.223 0.000 0.000 2.319 3 L HA 0.852 5.192 4.340 -0.000 0.000 0.267 3 L C 0.512 177.392 176.870 0.016 0.000 1.011 3 L CA -0.819 54.021 54.840 -0.001 0.000 0.818 3 L CB 2.571 44.623 42.059 -0.012 0.000 1.316 3 L HN 0.716 nan 8.230 nan 0.000 0.432 4 T N -1.026 113.545 114.554 0.028 0.000 2.696 4 T HA 0.622 4.972 4.350 -0.000 0.000 0.291 4 T C -0.883 173.841 174.700 0.040 0.000 1.095 4 T CA -0.162 61.961 62.100 0.038 0.000 1.026 4 T CB 1.936 70.837 68.868 0.056 0.000 1.390 4 T HN 0.807 nan 8.240 nan 0.000 0.513 5 T N -0.247 114.331 114.554 0.039 0.000 2.932 5 T HA 0.796 5.146 4.350 -0.000 0.000 0.289 5 T C -0.621 174.103 174.700 0.040 0.000 1.039 5 T CA -0.889 61.231 62.100 0.034 0.000 1.024 5 T CB 1.665 70.545 68.868 0.019 0.000 1.090 5 T HN 0.804 nan 8.240 nan 0.000 0.496 6 R N 0.414 120.935 120.500 0.034 0.000 2.651 6 R HA 0.543 4.883 4.340 -0.000 0.000 0.278 6 R C -1.449 174.856 176.300 0.009 0.000 1.010 6 R CA -0.532 55.584 56.100 0.027 0.000 0.896 6 R CB 2.065 32.392 30.300 0.044 0.000 1.211 6 R HN 0.772 nan 8.270 nan 0.000 0.456 7 T N 4.979 119.532 114.554 -0.001 0.000 2.767 7 T HA 0.351 4.701 4.350 -0.000 0.000 0.288 7 T C -0.069 174.626 174.700 -0.009 0.000 0.963 7 T CA -0.510 61.584 62.100 -0.010 0.000 1.019 7 T CB 0.611 69.474 68.868 -0.009 0.000 0.923 7 T HN 0.314 nan 8.240 nan 0.000 0.468 8 L N 6.755 127.969 121.223 -0.015 0.000 2.281 8 L HA 0.350 4.690 4.340 -0.000 0.000 0.285 8 L C -1.700 175.168 176.870 -0.004 0.000 1.074 8 L CA -2.112 52.723 54.840 -0.008 0.000 0.817 8 L CB 0.622 42.668 42.059 -0.022 0.000 1.168 8 L HN 0.343 nan 8.230 nan 0.000 0.434 9 P HA 0.032 nan 4.420 nan 0.000 0.273 9 P C 0.250 177.558 177.300 0.012 0.000 1.250 9 P CA -0.266 62.851 63.100 0.030 0.000 0.793 9 P CB 1.130 32.873 31.700 0.072 0.000 1.011 10 A N 2.277 125.107 122.820 0.017 0.000 1.877 10 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 10 A C 1.384 178.993 177.584 0.042 0.000 1.186 10 A CA 1.177 53.229 52.037 0.025 0.000 0.620 10 A CB -0.742 18.269 19.000 0.018 0.000 0.822 10 A HN 0.494 nan 8.150 nan 0.000 0.443 11 R N 1.248 121.750 120.500 0.003 0.000 2.248 11 R HA 0.195 4.535 4.340 -0.000 0.000 0.337 11 R C -0.650 175.662 176.300 0.020 0.000 1.085 11 R CA -0.273 55.823 56.100 -0.006 0.000 0.934 11 R CB 0.551 30.783 30.300 -0.113 0.000 1.034 11 R HN 0.263 nan 8.270 nan 0.000 0.465 12 K N 2.392 122.913 120.400 0.201 0.000 2.154 12 K HA 0.152 4.472 4.320 -0.000 0.000 0.264 12 K C -0.245 176.281 176.600 -0.124 0.000 1.008 12 K CA -0.447 55.794 56.287 -0.077 0.000 0.937 12 K CB 0.872 33.129 32.500 -0.406 0.000 1.002 12 K HN 0.480 nan 8.250 nan 0.000 0.469 13 H N 1.317 120.408 119.070 0.035 0.000 2.641 13 H HA 0.350 4.906 4.556 -0.000 0.000 0.295 13 H C -0.276 175.083 175.328 0.051 0.000 1.070 13 H CA -0.250 55.864 56.048 0.110 0.000 1.257 13 H CB 0.092 29.845 29.762 -0.015 0.000 1.393 13 H HN 0.277 nan 8.280 nan 0.000 0.464 14 I N 2.112 122.813 120.570 0.218 0.000 2.377 14 I HA 0.479 4.649 4.170 -0.000 0.000 0.293 14 I C 0.141 176.377 176.117 0.198 0.000 0.987 14 I CA -0.969 60.430 61.300 0.165 0.000 1.185 14 I CB 1.627 39.731 38.000 0.173 0.000 1.341 14 I HN 0.560 nan 8.210 nan 0.000 0.455 15 A N 7.848 130.725 122.820 0.095 0.000 2.274 15 A HA 0.762 5.082 4.320 -0.000 0.000 0.309 15 A C -0.622 176.977 177.584 0.025 0.000 1.226 15 A CA -0.426 51.650 52.037 0.065 0.000 0.853 15 A CB 0.392 19.372 19.000 -0.032 0.000 1.146 15 A HN 0.707 nan 8.150 nan 0.000 0.518 16 L N 3.462 124.699 121.223 0.023 0.000 2.305 16 L HA 0.638 4.978 4.340 -0.000 0.000 0.284 16 L C -0.919 175.900 176.870 -0.085 0.000 1.013 16 L CA -0.670 54.150 54.840 -0.034 0.000 0.819 16 L CB 1.662 43.732 42.059 0.018 0.000 1.227 16 L HN 0.433 nan 8.230 nan 0.000 0.417 17 V N 2.129 121.960 119.914 -0.139 0.000 2.808 17 V HA 0.883 5.003 4.120 -0.000 0.000 0.308 17 V C -0.558 175.568 176.094 0.053 0.000 1.099 17 V CA -0.553 61.649 62.300 -0.163 0.000 0.920 17 V CB 1.936 33.405 31.823 -0.590 0.000 1.014 17 V HN 0.837 nan 8.190 nan 0.000 0.425 18 A N 2.189 125.093 122.820 0.140 0.000 2.547 18 A HA 0.752 5.072 4.320 -0.000 0.000 0.297 18 A C -0.956 176.840 177.584 0.353 0.000 1.056 18 A CA -0.590 51.618 52.037 0.285 0.000 0.688 18 A CB 1.025 20.145 19.000 0.200 0.000 1.282 18 A HN 0.961 nan 8.150 nan 0.000 0.400 19 H N 0.591 119.878 119.070 0.362 0.000 2.671 19 H HA 0.072 4.628 4.556 -0.000 0.000 0.372 19 H C 0.305 175.752 175.328 0.197 0.000 1.227 19 H CA -0.474 55.742 56.048 0.282 0.000 1.426 19 H CB 0.945 30.884 29.762 0.294 0.000 1.480 19 H HN 0.763 nan 8.280 nan 0.000 0.611 20 D N 0.848 121.404 120.400 0.260 0.000 2.116 20 D HA -0.169 4.471 4.640 -0.000 0.000 0.193 20 D C 1.604 177.921 176.300 0.028 0.000 0.998 20 D CA 1.704 55.753 54.000 0.082 0.000 0.836 20 D CB -0.300 40.472 40.800 -0.047 0.000 0.951 20 D HN 0.605 nan 8.370 nan 0.000 0.449 21 H N -1.377 117.767 119.070 0.123 0.000 2.559 21 H HA 0.094 4.650 4.556 -0.000 0.000 0.273 21 H C 1.579 176.962 175.328 0.092 0.000 1.000 21 H CA 0.470 56.570 56.048 0.086 0.000 1.195 21 H CB 0.071 29.868 29.762 0.057 0.000 1.368 21 H HN 0.168 nan 8.280 nan 0.000 0.592 22 C N -0.487 118.956 119.300 0.238 0.000 3.183 22 C HA 0.135 4.595 4.460 -0.000 0.000 0.285 22 C C 2.108 177.240 174.990 0.238 0.000 1.313 22 C CA -0.528 58.620 59.018 0.215 0.000 1.711 22 C CB 0.026 27.908 27.740 0.237 0.000 2.135 22 C HN 0.515 nan 8.230 nan 0.000 0.651 23 K N 1.157 121.670 120.400 0.188 0.000 2.009 23 K HA -0.243 4.077 4.320 -0.000 0.000 0.210 23 K C 2.100 178.788 176.600 0.146 0.000 1.049 23 K CA 1.625 58.005 56.287 0.155 0.000 0.929 23 K CB -0.180 32.385 32.500 0.109 0.000 0.714 23 K HN 0.273 nan 8.250 nan 0.000 0.440 24 Q N 1.018 120.889 119.800 0.119 0.000 2.170 24 Q HA -0.115 4.225 4.340 -0.000 0.000 0.203 24 Q C 1.862 177.952 176.000 0.149 0.000 0.976 24 Q CA 1.471 57.340 55.803 0.110 0.000 0.858 24 Q CB -0.092 28.694 28.738 0.080 0.000 0.907 24 Q HN 0.294 nan 8.270 nan 0.000 0.433 25 M N -1.173 118.536 119.600 0.181 0.000 2.132 25 M HA -0.112 4.368 4.480 -0.000 0.000 0.263 25 M C 1.642 178.167 176.300 0.374 0.000 1.065 25 M CA 1.187 56.623 55.300 0.226 0.000 1.122 25 M CB -0.081 32.620 32.600 0.168 0.000 1.365 25 M HN 0.401 nan 8.290 nan 0.000 0.411 26 L N 0.448 121.911 121.223 0.399 0.000 2.093 26 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 26 L C 2.123 179.166 176.870 0.289 0.000 1.085 26 L CA 1.682 56.708 54.840 0.309 0.000 0.755 26 L CB -0.479 41.610 42.059 0.050 0.000 0.904 26 L HN 0.335 nan 8.230 nan 0.000 0.435 27 M N -1.260 118.466 119.600 0.210 0.000 2.117 27 M HA -0.171 4.309 4.480 -0.000 0.000 0.262 27 M C 2.395 178.795 176.300 0.166 0.000 1.065 27 M CA 1.624 57.019 55.300 0.158 0.000 1.114 27 M CB -1.299 31.367 32.600 0.110 0.000 1.361 27 M HN 0.272 nan 8.290 nan 0.000 0.408 28 S N -0.335 115.477 115.700 0.186 0.000 2.356 28 S HA -0.197 4.273 4.470 -0.000 0.000 0.223 28 S C 1.469 176.184 174.600 0.191 0.000 1.032 28 S CA 1.335 59.627 58.200 0.154 0.000 1.005 28 S CB -0.483 62.809 63.200 0.153 0.000 0.867 28 S HN 0.628 nan 8.310 nan 0.000 0.449 29 W N 2.179 123.560 121.300 0.134 0.000 2.358 29 W HA -0.148 4.512 4.660 -0.000 0.000 0.303 29 W C 1.965 178.598 176.519 0.189 0.000 1.208 29 W CA 1.068 58.531 57.345 0.197 0.000 1.274 29 W CB -0.559 29.075 29.460 0.289 0.000 1.138 29 W HN 0.004 nan 8.180 nan 0.000 0.515 30 V N 0.992 121.060 119.914 0.256 0.000 2.407 30 V HA -0.295 3.825 4.120 -0.000 0.000 0.248 30 V C 2.073 178.121 176.094 -0.076 0.000 1.055 30 V CA 2.378 64.704 62.300 0.043 0.000 1.049 30 V CB -0.841 31.076 31.823 0.156 0.000 0.662 30 V HN 0.227 nan 8.190 nan 0.000 0.455 31 E N 0.636 120.814 120.200 -0.036 0.000 2.106 31 E HA -0.211 4.139 4.350 -0.000 0.000 0.192 31 E C 2.213 178.719 176.600 -0.155 0.000 0.984 31 E CA 1.216 57.575 56.400 -0.068 0.000 0.806 31 E CB -0.193 29.490 29.700 -0.027 0.000 0.750 31 E HN 0.697 nan 8.360 nan 0.000 0.458 32 R N 0.064 120.409 120.500 -0.258 0.000 2.313 32 R HA 0.036 4.376 4.340 -0.000 0.000 0.199 32 R C 0.840 176.740 176.300 -0.666 0.000 0.958 32 R CA 0.829 56.679 56.100 -0.416 0.000 1.047 32 R CB 0.076 30.106 30.300 -0.450 0.000 0.955 32 R HN 0.195 nan 8.270 nan 0.000 0.481 33 H N -0.219 118.639 119.070 -0.353 0.000 3.078 33 H HA 0.103 4.659 4.556 0.000 0.000 0.263 33 H C 0.945 176.120 175.328 -0.256 0.000 1.177 33 H CA -0.244 55.571 56.048 -0.388 0.000 1.128 33 H CB 0.693 30.018 29.762 -0.728 0.000 1.623 33 H HN 0.319 nan 8.280 nan 0.000 0.592 34 Q N 1.583 121.316 119.800 -0.112 0.000 2.096 34 Q HA -0.124 4.216 4.340 -0.000 0.000 0.208 34 Q C -0.919 175.066 176.000 -0.024 0.000 0.993 34 Q CA 1.937 57.706 55.803 -0.056 0.000 0.862 34 Q CB -0.319 28.388 28.738 -0.052 0.000 0.915 34 Q HN 0.282 nan 8.270 nan 0.000 0.416 35 P HA -0.190 nan 4.420 nan 0.000 0.216 35 P C 1.180 178.489 177.300 0.014 0.000 1.150 35 P CA 1.064 64.156 63.100 -0.013 0.000 0.843 35 P CB -0.088 31.598 31.700 -0.023 0.000 0.787 36 L N -1.170 120.072 121.223 0.032 0.000 2.068 36 L HA -0.050 4.290 4.340 -0.000 0.000 0.204 36 L C 2.130 179.113 176.870 0.188 0.000 1.076 36 L CA 1.655 56.553 54.840 0.096 0.000 0.753 36 L CB -1.333 40.771 42.059 0.074 0.000 0.910 36 L HN -0.152 nan 8.230 nan 0.000 0.439 37 L N -0.430 120.876 121.223 0.139 0.000 2.131 37 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 37 L C 2.319 179.283 176.870 0.157 0.000 1.092 37 L CA 1.203 56.163 54.840 0.201 0.000 0.759 37 L CB -0.714 41.399 42.059 0.089 0.000 0.903 37 L HN 0.366 nan 8.230 nan 0.000 0.435 38 E N -0.070 120.173 120.200 0.071 0.000 2.401 38 E HA -0.226 4.124 4.350 -0.000 0.000 0.199 38 E C 1.776 178.372 176.600 -0.008 0.000 1.023 38 E CA 0.634 57.049 56.400 0.025 0.000 0.859 38 E CB -0.026 29.675 29.700 0.001 0.000 0.780 38 E HN 0.613 nan 8.360 nan 0.000 0.523 39 Q N -0.581 119.203 119.800 -0.027 0.000 2.360 39 Q HA 0.055 4.395 4.340 -0.000 0.000 0.202 39 Q C 0.422 176.189 176.000 -0.388 0.000 0.915 39 Q CA 0.295 55.980 55.803 -0.197 0.000 0.943 39 Q CB 0.481 29.066 28.738 -0.255 0.000 1.064 39 Q HN 0.311 nan 8.270 nan 0.000 0.511 40 H N -1.021 118.054 119.070 0.008 0.000 2.858 40 H HA 0.390 4.946 4.556 -0.000 0.000 0.318 40 H C -0.599 174.701 175.328 -0.047 0.000 1.419 40 H CA -0.903 55.127 56.048 -0.031 0.000 1.373 40 H CB 1.416 31.185 29.762 0.013 0.000 1.915 40 H HN -0.203 nan 8.280 nan 0.000 0.704 41 V N 2.697 122.646 119.914 0.058 0.000 2.383 41 V HA 0.213 4.333 4.120 -0.000 0.000 0.275 41 V C 0.243 176.409 176.094 0.120 0.000 1.036 41 V CA -0.504 61.806 62.300 0.016 0.000 0.889 41 V CB 0.813 32.620 31.823 -0.027 0.000 0.985 41 V HN 0.290 nan 8.190 nan 0.000 0.459 42 L N 5.646 126.874 121.223 0.007 0.000 2.309 42 L HA 0.622 4.962 4.340 -0.000 0.000 0.282 42 L C -1.006 175.796 176.870 -0.113 0.000 1.036 42 L CA -0.522 54.350 54.840 0.055 0.000 0.806 42 L CB 1.216 43.299 42.059 0.040 0.000 1.220 42 L HN 0.512 nan 8.230 nan 0.000 0.429 43 Y N 1.270 121.589 120.300 0.032 0.000 2.536 43 Y HA 0.828 5.378 4.550 -0.000 0.000 0.347 43 Y C 0.073 175.969 175.900 -0.007 0.000 1.000 43 Y CA -0.816 57.291 58.100 0.012 0.000 1.051 43 Y CB 2.328 40.793 38.460 0.009 0.000 1.259 43 Y HN 0.637 nan 8.280 nan 0.000 0.468 44 A N 0.165 123.058 122.820 0.121 0.000 2.601 44 A HA 0.669 4.989 4.320 -0.000 0.000 0.291 44 A C -0.592 177.004 177.584 0.019 0.000 1.075 44 A CA -0.689 51.374 52.037 0.044 0.000 0.671 44 A CB 0.477 19.493 19.000 0.027 0.000 1.277 44 A HN 0.718 nan 8.150 nan 0.000 0.417 45 T N -0.562 113.982 114.554 -0.016 0.000 2.766 45 T HA 0.452 4.802 4.350 -0.000 0.000 0.295 45 T C 1.608 176.313 174.700 0.007 0.000 1.024 45 T CA 0.240 62.331 62.100 -0.015 0.000 1.018 45 T CB 0.665 69.513 68.868 -0.033 0.000 1.002 45 T HN 1.743 nan 8.240 nan 0.000 0.532 46 G N 0.956 109.763 108.800 0.012 0.000 2.631 46 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.219 46 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.219 46 G C 1.505 176.417 174.900 0.020 0.000 1.214 46 G CA 1.567 46.676 45.100 0.016 0.000 0.785 46 G HN 0.799 nan 8.290 nan 0.000 0.596 47 T N 0.578 115.149 114.554 0.029 0.000 2.701 47 T HA -0.103 4.247 4.350 -0.000 0.000 0.263 47 T C 2.567 177.288 174.700 0.035 0.000 1.040 47 T CA 1.846 63.966 62.100 0.033 0.000 1.147 47 T CB -0.817 68.077 68.868 0.043 0.000 0.865 47 T HN 0.293 nan 8.240 nan 0.000 0.426 48 T N 1.458 116.037 114.554 0.041 0.000 2.635 48 T HA -0.112 4.238 4.350 -0.000 0.000 0.267 48 T C 2.290 177.008 174.700 0.030 0.000 1.040 48 T CA 1.581 63.706 62.100 0.041 0.000 1.156 48 T CB -1.087 67.802 68.868 0.035 0.000 0.863 48 T HN 0.545 nan 8.240 nan 0.000 0.430 49 G N 1.957 110.770 108.800 0.021 0.000 2.476 49 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.218 49 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.218 49 G C 1.628 176.535 174.900 0.012 0.000 1.164 49 G CA 0.806 45.915 45.100 0.015 0.000 0.768 49 G HN 0.454 nan 8.290 nan 0.000 0.560 50 N N 0.249 118.957 118.700 0.013 0.000 2.188 50 N HA -0.000 4.740 4.740 -0.000 0.000 0.184 50 N C 2.330 177.849 175.510 0.015 0.000 1.018 50 N CA 0.679 53.735 53.050 0.010 0.000 0.858 50 N CB -0.128 38.365 38.487 0.010 0.000 0.989 50 N HN 0.286 nan 8.380 nan 0.000 0.426 51 L N 0.926 122.162 121.223 0.022 0.000 2.056 51 L HA -0.088 4.252 4.340 -0.000 0.000 0.207 51 L C 2.268 179.154 176.870 0.027 0.000 1.078 51 L CA 0.822 55.677 54.840 0.026 0.000 0.749 51 L CB -0.320 41.761 42.059 0.035 0.000 0.901 51 L HN 0.104 nan 8.230 nan 0.000 0.433 52 I N -0.271 120.317 120.570 0.030 0.000 2.202 52 I HA -0.281 3.889 4.170 -0.000 0.000 0.242 52 I C 2.785 178.914 176.117 0.019 0.000 1.091 52 I CA 1.628 62.947 61.300 0.032 0.000 1.368 52 I CB -0.331 37.692 38.000 0.039 0.000 1.058 52 I HN 0.331 nan 8.210 nan 0.000 0.410 53 S N 0.875 116.582 115.700 0.011 0.000 2.399 53 S HA -0.242 4.228 4.470 -0.000 0.000 0.231 53 S C 2.076 176.678 174.600 0.003 0.000 1.022 53 S CA 1.098 59.300 58.200 0.003 0.000 0.983 53 S CB -0.520 62.676 63.200 -0.005 0.000 0.803 53 S HN 0.425 nan 8.310 nan 0.000 0.480 54 R N 1.433 121.937 120.500 0.007 0.000 2.073 54 R HA 0.137 4.477 4.340 -0.000 0.000 0.229 54 R C 2.385 178.690 176.300 0.008 0.000 1.120 54 R CA 1.136 57.240 56.100 0.007 0.000 0.967 54 R CB -0.637 29.669 30.300 0.009 0.000 0.862 54 R HN 0.484 nan 8.270 nan 0.000 0.436 55 A N -0.248 122.579 122.820 0.013 0.000 1.970 55 A HA -0.067 4.253 4.320 -0.000 0.000 0.216 55 A C 1.997 179.586 177.584 0.008 0.000 1.170 55 A CA 1.577 53.621 52.037 0.013 0.000 0.645 55 A CB -0.276 18.737 19.000 0.022 0.000 0.816 55 A HN 0.591 nan 8.150 nan 0.000 0.447 56 T N -6.025 108.534 114.554 0.007 0.000 2.971 56 T HA 0.415 4.765 4.350 -0.000 0.000 0.252 56 T C 1.468 176.167 174.700 -0.003 0.000 1.022 56 T CA 1.150 63.251 62.100 0.001 0.000 0.980 56 T CB 0.326 69.197 68.868 0.004 0.000 1.044 56 T HN 1.643 nan 8.240 nan 0.000 0.501 57 G N 1.740 110.538 108.800 -0.002 0.000 2.179 57 G HA2 -0.259 3.700 3.960 -0.000 0.000 0.260 57 G HA3 -0.259 3.700 3.960 -0.000 0.000 0.260 57 G C 0.132 175.027 174.900 -0.008 0.000 0.977 57 G CA 0.415 45.511 45.100 -0.006 0.000 0.641 57 G HN 0.583 nan 8.290 nan 0.000 0.533 58 M N 0.328 119.924 119.600 -0.006 0.000 2.198 58 M HA 0.174 4.654 4.480 -0.000 0.000 0.315 58 M C 0.706 176.997 176.300 -0.015 0.000 1.134 58 M CA -0.146 55.150 55.300 -0.008 0.000 1.171 58 M CB 0.339 32.941 32.600 0.002 0.000 1.413 58 M HN 0.175 nan 8.290 nan 0.000 0.467 59 N N 1.356 120.041 118.700 -0.025 0.000 2.414 59 N HA 0.336 5.076 4.740 -0.000 0.000 0.256 59 N C -1.904 173.570 175.510 -0.060 0.000 1.029 59 N CA -0.076 52.949 53.050 -0.042 0.000 0.948 59 N CB 0.818 39.276 38.487 -0.048 0.000 1.102 59 N HN 0.290 nan 8.380 nan 0.000 0.496 60 V N 3.588 123.462 119.914 -0.066 0.000 2.540 60 V HA 0.283 4.403 4.120 -0.000 0.000 0.302 60 V C -0.058 175.961 176.094 -0.125 0.000 1.035 60 V CA -1.118 61.129 62.300 -0.088 0.000 0.873 60 V CB 1.831 33.631 31.823 -0.037 0.000 0.992 60 V HN 0.573 nan 8.190 nan 0.000 0.428 61 N N 3.751 122.313 118.700 -0.231 0.000 2.482 61 N HA 0.381 5.121 4.740 -0.000 0.000 0.242 61 N C 0.056 175.513 175.510 -0.088 0.000 1.100 61 N CA 0.016 52.928 53.050 -0.229 0.000 0.946 61 N CB 1.660 39.835 38.487 -0.520 0.000 1.227 61 N HN 0.855 nan 8.380 nan 0.000 0.508 62 A N 3.632 126.428 122.820 -0.041 0.000 2.366 62 A HA 0.452 4.772 4.320 -0.000 0.000 0.272 62 A C 0.718 178.310 177.584 0.014 0.000 1.135 62 A CA -0.336 51.700 52.037 -0.003 0.000 0.804 62 A CB 0.627 19.624 19.000 -0.005 0.000 1.064 62 A HN 0.483 nan 8.150 nan 0.000 0.499 63 M N 1.451 121.067 119.600 0.027 0.000 2.474 63 M HA 0.434 4.914 4.480 -0.000 0.000 0.238 63 M C 0.294 176.602 176.300 0.013 0.000 1.111 63 M CA -0.475 54.841 55.300 0.025 0.000 1.025 63 M CB -0.282 32.335 32.600 0.028 0.000 1.348 63 M HN 0.542 nan 8.290 nan 0.000 0.579 64 L N 0.427 121.656 121.223 0.009 0.000 2.464 64 L HA 0.105 4.444 4.340 -0.000 0.000 0.264 64 L C 0.976 177.852 176.870 0.010 0.000 1.199 64 L CA -0.135 54.710 54.840 0.009 0.000 0.818 64 L CB 0.542 42.606 42.059 0.007 0.000 1.102 64 L HN 0.693 nan 8.230 nan 0.000 0.473 65 S N 0.857 116.567 115.700 0.016 0.000 2.566 65 S HA 0.051 4.521 4.470 -0.000 0.000 0.280 65 S C 1.290 175.906 174.600 0.027 0.000 1.343 65 S CA 0.094 58.308 58.200 0.024 0.000 1.036 65 S CB 1.140 64.356 63.200 0.028 0.000 0.866 65 S HN 0.756 nan 8.310 nan 0.000 0.526 66 G N 4.489 113.314 108.800 0.041 0.000 2.514 66 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.217 66 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.217 66 G C -1.050 173.883 174.900 0.055 0.000 1.198 66 G CA 1.047 46.177 45.100 0.051 0.000 0.780 66 G HN 0.671 nan 8.290 nan 0.000 0.565 67 P HA -0.061 nan 4.420 nan 0.000 0.218 67 P C 1.796 179.116 177.300 0.033 0.000 1.146 67 P CA 1.112 64.241 63.100 0.048 0.000 0.813 67 P CB 0.047 31.772 31.700 0.042 0.000 0.778 68 M N -2.656 116.960 119.600 0.028 0.000 2.494 68 M HA 0.307 4.787 4.480 -0.000 0.000 0.232 68 M C 1.237 177.546 176.300 0.015 0.000 1.137 68 M CA 0.763 56.075 55.300 0.020 0.000 1.012 68 M CB -0.711 31.899 32.600 0.017 0.000 1.567 68 M HN 0.148 nan 8.290 nan 0.000 0.486 69 G N -0.873 107.936 108.800 0.016 0.000 2.260 69 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.179 69 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.179 69 G C 1.004 175.903 174.900 -0.001 0.000 1.002 69 G CA 0.055 45.159 45.100 0.008 0.000 0.677 69 G HN 0.464 nan 8.290 nan 0.000 0.486 70 G N 0.875 109.674 108.800 -0.001 0.000 2.440 70 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.218 70 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.218 70 G C 1.250 176.125 174.900 -0.041 0.000 1.154 70 G CA 1.852 46.943 45.100 -0.015 0.000 0.767 70 G HN 0.439 nan 8.290 nan 0.000 0.552 71 D N 0.489 120.865 120.400 -0.039 0.000 2.104 71 D HA -0.105 4.535 4.640 -0.000 0.000 0.194 71 D C 2.653 178.923 176.300 -0.050 0.000 0.994 71 D CA 1.043 55.004 54.000 -0.065 0.000 0.830 71 D CB -0.282 40.512 40.800 -0.010 0.000 0.959 71 D HN 0.422 nan 8.370 nan 0.000 0.452 72 Q N 0.035 119.820 119.800 -0.025 0.000 2.297 72 Q HA -0.070 4.270 4.340 -0.000 0.000 0.204 72 Q C 2.180 178.156 176.000 -0.039 0.000 0.962 72 Q CA 0.575 56.364 55.803 -0.024 0.000 0.879 72 Q CB 0.025 28.757 28.738 -0.010 0.000 0.947 72 Q HN 0.427 nan 8.270 nan 0.000 0.462 73 Q N -0.132 119.645 119.800 -0.040 0.000 2.079 73 Q HA -0.122 4.218 4.340 -0.000 0.000 0.200 73 Q C 2.191 178.149 176.000 -0.070 0.000 0.974 73 Q CA 1.319 57.095 55.803 -0.044 0.000 0.840 73 Q CB 0.109 28.831 28.738 -0.026 0.000 0.898 73 Q HN 0.212 nan 8.270 nan 0.000 0.430 74 V N 0.297 120.164 119.914 -0.079 0.000 2.427 74 V HA -0.177 3.943 4.120 -0.000 0.000 0.248 74 V C 2.204 178.228 176.094 -0.116 0.000 1.051 74 V CA 1.883 64.117 62.300 -0.109 0.000 1.048 74 V CB -1.083 30.664 31.823 -0.126 0.000 0.666 74 V HN 0.518 nan 8.190 nan 0.000 0.456 75 G N -0.184 108.564 108.800 -0.086 0.000 2.440 75 G HA2 -0.230 3.729 3.960 -0.000 0.000 0.218 75 G HA3 -0.230 3.729 3.960 -0.000 0.000 0.218 75 G C 1.771 176.609 174.900 -0.104 0.000 1.154 75 G CA 1.085 46.144 45.100 -0.068 0.000 0.767 75 G HN 0.601 nan 8.290 nan 0.000 0.552 76 A N 0.491 123.247 122.820 -0.107 0.000 1.902 76 A HA 0.111 4.431 4.320 -0.000 0.000 0.217 76 A C 2.445 179.906 177.584 -0.204 0.000 1.181 76 A CA 1.249 53.203 52.037 -0.137 0.000 0.623 76 A CB -0.396 18.543 19.000 -0.101 0.000 0.818 76 A HN 0.356 nan 8.150 nan 0.000 0.443 77 L N -0.584 120.520 121.223 -0.198 0.000 2.046 77 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 77 L C 2.472 179.152 176.870 -0.317 0.000 1.077 77 L CA 1.238 55.925 54.840 -0.254 0.000 0.747 77 L CB -0.492 41.407 42.059 -0.267 0.000 0.896 77 L HN 0.390 nan 8.230 nan 0.000 0.432 78 I N -0.359 120.040 120.570 -0.285 0.000 2.226 78 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 78 I C 2.734 178.494 176.117 -0.595 0.000 1.100 78 I CA 1.635 62.747 61.300 -0.315 0.000 1.374 78 I CB -0.330 37.571 38.000 -0.166 0.000 1.057 78 I HN 0.350 nan 8.210 nan 0.000 0.413 79 S N 0.138 115.454 115.700 -0.640 0.000 2.447 79 S HA -0.147 4.323 4.470 -0.000 0.000 0.233 79 S C 1.508 175.481 174.600 -1.046 0.000 1.006 79 S CA 0.906 58.441 58.200 -1.108 0.000 0.957 79 S CB -0.434 62.499 63.200 -0.445 0.000 0.773 79 S HN 0.524 nan 8.310 nan 0.000 0.507 80 E N 0.779 120.597 120.200 -0.636 0.000 2.465 80 E HA 0.297 4.647 4.350 -0.000 0.000 0.191 80 E C 1.027 177.357 176.600 -0.450 0.000 1.053 80 E CA 0.082 56.193 56.400 -0.481 0.000 0.869 80 E CB -0.093 29.415 29.700 -0.320 0.000 0.977 80 E HN 0.677 nan 8.360 nan 0.000 0.483 81 G N 2.281 110.764 108.800 -0.528 0.000 2.179 81 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.257 81 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.257 81 G C 0.906 175.610 174.900 -0.326 0.000 1.010 81 G CA 0.455 45.329 45.100 -0.377 0.000 0.736 81 G HN 0.135 nan 8.290 nan 0.000 0.513 82 K N -0.825 119.359 120.400 -0.360 0.000 2.356 82 K HA 0.269 4.589 4.320 -0.000 0.000 0.195 82 K C 0.982 177.308 176.600 -0.457 0.000 1.037 82 K CA 0.359 56.398 56.287 -0.413 0.000 1.014 82 K CB 0.733 33.012 32.500 -0.368 0.000 0.815 82 K HN 0.434 nan 8.250 nan 0.000 0.507 83 I N 1.634 121.999 120.570 -0.340 0.000 2.474 83 I HA 0.118 4.288 4.170 -0.000 0.000 0.294 83 I C 0.441 176.483 176.117 -0.125 0.000 1.005 83 I CA -0.225 60.926 61.300 -0.249 0.000 1.113 83 I CB 1.855 39.711 38.000 -0.240 0.000 1.289 83 I HN -0.063 nan 8.210 nan 0.000 0.436 84 D N 3.663 124.041 120.400 -0.036 0.000 2.422 84 D HA 0.144 4.784 4.640 -0.000 0.000 0.218 84 D C 0.149 176.451 176.300 0.003 0.000 1.047 84 D CA 0.825 54.819 54.000 -0.010 0.000 0.885 84 D CB 1.651 42.461 40.800 0.017 0.000 1.035 84 D HN 0.170 nan 8.370 nan 0.000 0.502 85 V N 1.623 121.546 119.914 0.016 0.000 2.760 85 V HA 0.369 4.489 4.120 -0.000 0.000 0.309 85 V C -1.211 174.919 176.094 0.060 0.000 1.077 85 V CA -0.965 61.371 62.300 0.061 0.000 0.910 85 V CB 2.997 34.885 31.823 0.108 0.000 1.008 85 V HN -0.061 nan 8.190 nan 0.000 0.424 86 L N 5.765 127.030 121.223 0.070 0.000 2.349 86 L HA 0.679 5.019 4.340 -0.000 0.000 0.278 86 L C -1.036 175.876 176.870 0.069 0.000 0.996 86 L CA -0.090 54.783 54.840 0.056 0.000 0.825 86 L CB 1.454 43.550 42.059 0.061 0.000 1.243 86 L HN 0.473 nan 8.230 nan 0.000 0.412 87 I N 6.506 127.085 120.570 0.016 0.000 2.371 87 I HA 0.284 4.454 4.170 -0.000 0.000 0.282 87 I C -0.871 175.239 176.117 -0.012 0.000 1.031 87 I CA -0.107 61.147 61.300 -0.078 0.000 1.180 87 I CB 0.587 38.411 38.000 -0.294 0.000 1.336 87 I HN 0.607 nan 8.210 nan 0.000 0.467 88 F N 6.703 126.645 119.950 -0.013 0.000 2.430 88 F HA 0.455 4.982 4.527 -0.000 0.000 0.362 88 F C -0.714 175.289 175.800 0.338 0.000 1.103 88 F CA -0.739 57.308 58.000 0.077 0.000 1.045 88 F CB 0.940 39.998 39.000 0.096 0.000 1.276 88 F HN 0.250 nan 8.300 nan 0.000 0.444 89 F N 7.133 127.261 119.950 0.297 0.000 2.406 89 F HA 0.126 4.653 4.527 -0.000 0.000 0.358 89 F C 0.120 175.860 175.800 -0.100 0.000 1.161 89 F CA -0.907 57.088 58.000 -0.008 0.000 1.185 89 F CB 0.265 39.255 39.000 -0.016 0.000 1.421 89 F HN 0.438 nan 8.300 nan 0.000 0.576 90 W N 2.743 123.800 121.300 -0.404 0.000 2.375 90 W HA 0.299 4.959 4.660 0.000 0.000 0.336 90 W C -0.550 175.894 176.519 -0.125 0.000 1.160 90 W CA -1.155 55.796 57.345 -0.657 0.000 1.266 90 W CB 0.436 29.269 29.460 -1.045 0.000 1.195 90 W HN 0.274 nan 8.180 nan 0.000 0.599 91 D N 4.169 124.769 120.400 0.334 0.000 2.338 91 D HA 0.099 4.739 4.640 -0.000 0.000 0.255 91 D C -1.270 174.987 176.300 -0.071 0.000 1.237 91 D CA -1.969 52.086 54.000 0.091 0.000 0.883 91 D CB 1.401 42.341 40.800 0.234 0.000 1.087 91 D HN 0.138 nan 8.370 nan 0.000 0.485 92 P HA 0.086 nan 4.420 nan 0.000 0.257 92 P C 0.672 177.876 177.300 -0.159 0.000 1.281 92 P CA 0.181 63.002 63.100 -0.466 0.000 0.826 92 P CB 0.385 31.654 31.700 -0.719 0.000 1.237 93 L N -1.240 119.907 121.223 -0.126 0.000 3.184 93 L HA 0.361 4.701 4.340 -0.000 0.000 0.283 93 L C -0.191 176.613 176.870 -0.110 0.000 1.218 93 L CA 0.100 54.875 54.840 -0.109 0.000 1.028 93 L CB 0.211 42.186 42.059 -0.140 0.000 1.400 93 L HN -0.143 nan 8.230 nan 0.000 0.591 94 N N 1.119 119.776 118.700 -0.071 0.000 2.578 94 N HA 0.328 5.068 4.740 -0.000 0.000 0.282 94 N C -0.593 174.920 175.510 0.006 0.000 1.119 94 N CA -0.193 52.810 53.050 -0.078 0.000 0.948 94 N CB 2.180 40.535 38.487 -0.220 0.000 1.546 94 N HN -0.016 nan 8.380 nan 0.000 0.525 95 A N 1.312 124.142 122.820 0.017 0.000 2.511 95 A HA 0.424 4.744 4.320 -0.000 0.000 0.242 95 A C 0.686 178.274 177.584 0.007 0.000 1.069 95 A CA -0.160 51.897 52.037 0.034 0.000 0.763 95 A CB 0.097 19.113 19.000 0.026 0.000 1.001 95 A HN 0.473 nan 8.150 nan 0.000 0.498 96 V N 0.560 120.471 119.914 -0.005 0.000 2.919 96 V HA 0.650 4.770 4.120 -0.000 0.000 0.316 96 V C -1.567 174.522 176.094 -0.009 0.000 1.077 96 V CA -1.441 60.829 62.300 -0.050 0.000 0.977 96 V CB 1.444 33.149 31.823 -0.197 0.000 1.039 96 V HN 0.716 nan 8.190 nan 0.000 0.441 97 P HA -0.102 nan 4.420 nan 0.000 0.218 97 P C 0.531 177.845 177.300 0.024 0.000 1.149 97 P CA 1.292 64.399 63.100 0.012 0.000 0.817 97 P CB -0.075 31.632 31.700 0.012 0.000 0.785 98 N N 0.130 118.852 118.700 0.038 0.000 2.466 98 N HA -0.038 4.702 4.740 -0.000 0.000 0.251 98 N C 0.730 176.291 175.510 0.086 0.000 1.164 98 N CA -0.082 53.007 53.050 0.065 0.000 0.888 98 N CB -0.541 38.001 38.487 0.092 0.000 1.177 98 N HN 0.002 nan 8.380 nan 0.000 0.498 99 D N 1.886 122.319 120.400 0.055 0.000 2.123 99 D HA -0.089 4.551 4.640 -0.000 0.000 0.196 99 D C -0.676 175.634 176.300 0.017 0.000 0.992 99 D CA 1.038 55.062 54.000 0.041 0.000 0.833 99 D CB -0.312 40.498 40.800 0.017 0.000 0.954 99 D HN 0.240 nan 8.370 nan 0.000 0.455 100 P HA -0.096 nan 4.420 nan 0.000 0.217 100 P C 0.630 177.941 177.300 0.019 0.000 1.150 100 P CA 1.380 64.484 63.100 0.007 0.000 0.832 100 P CB -0.040 31.666 31.700 0.010 0.000 0.787 101 D N -0.082 120.344 120.400 0.043 0.000 2.144 101 D HA -0.114 4.526 4.640 -0.000 0.000 0.199 101 D C 2.089 178.442 176.300 0.087 0.000 0.984 101 D CA 0.842 54.877 54.000 0.058 0.000 0.834 101 D CB -0.971 39.872 40.800 0.072 0.000 0.955 101 D HN -0.002 nan 8.370 nan 0.000 0.465 102 V N 0.413 120.400 119.914 0.122 0.000 2.295 102 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 102 V C 2.159 178.251 176.094 -0.003 0.000 1.049 102 V CA 1.543 63.941 62.300 0.163 0.000 1.024 102 V CB -0.320 31.567 31.823 0.106 0.000 0.648 102 V HN 0.047 nan 8.190 nan 0.000 0.447 103 K N 0.610 120.963 120.400 -0.079 0.000 2.097 103 K HA 0.002 4.322 4.320 -0.000 0.000 0.205 103 K C 2.186 178.757 176.600 -0.048 0.000 1.050 103 K CA 1.462 57.678 56.287 -0.117 0.000 0.938 103 K CB -0.931 31.506 32.500 -0.106 0.000 0.718 103 K HN 0.456 nan 8.250 nan 0.000 0.442 104 A N 0.554 123.368 122.820 -0.010 0.000 1.902 104 A HA -0.140 4.179 4.320 -0.000 0.000 0.217 104 A C 2.086 179.684 177.584 0.023 0.000 1.181 104 A CA 1.403 53.444 52.037 0.007 0.000 0.623 104 A CB -0.649 18.360 19.000 0.015 0.000 0.818 104 A HN 0.247 nan 8.150 nan 0.000 0.443 105 L N -0.170 121.079 121.223 0.043 0.000 2.046 105 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 105 L C 2.272 179.184 176.870 0.070 0.000 1.077 105 L CA 1.688 56.562 54.840 0.057 0.000 0.747 105 L CB -0.532 41.571 42.059 0.075 0.000 0.896 105 L HN 0.407 nan 8.230 nan 0.000 0.432 106 L N -0.920 120.338 121.223 0.059 0.000 2.093 106 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 106 L C 2.773 179.652 176.870 0.015 0.000 1.085 106 L CA 1.307 56.166 54.840 0.032 0.000 0.755 106 L CB -0.579 41.441 42.059 -0.065 0.000 0.904 106 L HN 0.306 nan 8.230 nan 0.000 0.435 107 R N 0.608 121.107 120.500 -0.001 0.000 2.083 107 R HA -0.177 4.163 4.340 -0.000 0.000 0.237 107 R C 2.360 178.670 176.300 0.016 0.000 1.137 107 R CA 1.501 57.597 56.100 -0.006 0.000 0.951 107 R CB -0.241 30.051 30.300 -0.013 0.000 0.851 107 R HN 0.310 nan 8.270 nan 0.000 0.434 108 L N 0.136 121.393 121.223 0.056 0.000 2.083 108 L HA -0.138 4.202 4.340 -0.000 0.000 0.209 108 L C 2.592 179.570 176.870 0.181 0.000 1.083 108 L CA 1.260 56.182 54.840 0.137 0.000 0.752 108 L CB -0.467 41.688 42.059 0.160 0.000 0.899 108 L HN 0.370 nan 8.230 nan 0.000 0.433 109 A N -0.811 122.079 122.820 0.116 0.000 1.969 109 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 109 A C 2.281 179.918 177.584 0.089 0.000 1.169 109 A CA 2.114 54.220 52.037 0.114 0.000 0.635 109 A CB -0.657 18.398 19.000 0.091 0.000 0.810 109 A HN 0.380 nan 8.150 nan 0.000 0.445 110 T N -0.443 114.138 114.554 0.045 0.000 2.701 110 T HA -0.098 4.252 4.350 -0.000 0.000 0.263 110 T C 1.913 176.591 174.700 -0.038 0.000 1.040 110 T CA 1.487 63.591 62.100 0.006 0.000 1.147 110 T CB -0.478 68.381 68.868 -0.014 0.000 0.865 110 T HN 0.132 nan 8.240 nan 0.000 0.426 111 V N -0.019 119.842 119.914 -0.088 0.000 2.282 111 V HA -0.201 3.919 4.120 -0.000 0.000 0.249 111 V C 1.897 177.760 176.094 -0.385 0.000 1.057 111 V CA 1.572 63.712 62.300 -0.268 0.000 1.032 111 V CB -0.664 30.938 31.823 -0.368 0.000 0.645 111 V HN 0.639 nan 8.190 nan 0.000 0.447 112 W N -0.532 120.739 121.300 -0.049 0.000 3.180 112 W HA 0.210 4.870 4.660 -0.000 0.000 0.254 112 W C 1.232 177.731 176.519 -0.034 0.000 1.318 112 W CA 0.373 57.688 57.345 -0.050 0.000 1.608 112 W CB -0.611 28.811 29.460 -0.062 0.000 1.124 112 W HN 0.430 nan 8.180 nan 0.000 0.694 113 N N 1.349 120.101 118.700 0.086 0.000 2.714 113 N HA -0.221 4.519 4.740 -0.000 0.000 0.253 113 N C -0.549 175.013 175.510 0.087 0.000 1.024 113 N CA 1.101 54.189 53.050 0.063 0.000 0.726 113 N CB -1.370 37.135 38.487 0.029 0.000 0.908 113 N HN 0.374 nan 8.380 nan 0.000 0.542 114 I N -3.152 117.477 120.570 0.098 0.000 2.707 114 I HA 0.743 4.913 4.170 -0.000 0.000 0.309 114 I C -2.001 174.164 176.117 0.079 0.000 1.001 114 I CA -2.571 58.778 61.300 0.081 0.000 1.129 114 I CB 1.515 39.557 38.000 0.071 0.000 1.308 114 I HN -0.146 nan 8.210 nan 0.000 0.466 115 P HA 0.193 nan 4.420 nan 0.000 0.265 115 P C -1.047 176.315 177.300 0.103 0.000 1.193 115 P CA 0.022 63.183 63.100 0.102 0.000 0.765 115 P CB 0.787 32.567 31.700 0.133 0.000 0.823 116 V N 2.465 122.439 119.914 0.100 0.000 2.686 116 V HA 0.711 4.831 4.120 -0.000 0.000 0.306 116 V C -0.311 175.847 176.094 0.107 0.000 1.065 116 V CA -0.811 61.553 62.300 0.106 0.000 0.894 116 V CB 2.022 33.907 31.823 0.104 0.000 1.004 116 V HN 0.606 nan 8.190 nan 0.000 0.424 117 A N 2.196 125.088 122.820 0.120 0.000 2.330 117 A HA 0.722 5.042 4.320 -0.000 0.000 0.313 117 A C 0.522 178.227 177.584 0.203 0.000 1.124 117 A CA 0.124 52.232 52.037 0.118 0.000 0.774 117 A CB 1.539 20.582 19.000 0.073 0.000 1.198 117 A HN 1.039 nan 8.150 nan 0.000 0.465 118 T N -1.325 113.322 114.554 0.154 0.000 3.054 118 T HA 0.255 4.605 4.350 -0.000 0.000 0.255 118 T C 0.252 174.885 174.700 -0.111 0.000 1.035 118 T CA 0.344 62.547 62.100 0.173 0.000 0.941 118 T CB -0.657 68.359 68.868 0.247 0.000 1.026 118 T HN 0.826 nan 8.240 nan 0.000 0.533 119 N N -0.947 117.620 118.700 -0.223 0.000 2.853 119 N HA 0.420 5.160 4.740 -0.000 0.000 0.258 119 N C 0.483 175.666 175.510 -0.544 0.000 1.444 119 N CA -0.891 51.784 53.050 -0.626 0.000 0.837 119 N CB 1.075 39.315 38.487 -0.411 0.000 1.489 119 N HN -0.190 nan 8.380 nan 0.000 0.529 120 V N 0.048 119.584 119.914 -0.629 0.000 2.295 120 V HA -0.193 3.927 4.120 -0.000 0.000 0.246 120 V C 2.467 178.532 176.094 -0.049 0.000 1.049 120 V CA 2.692 64.824 62.300 -0.280 0.000 1.024 120 V CB -1.415 30.328 31.823 -0.133 0.000 0.648 120 V HN 0.875 nan 8.190 nan 0.000 0.447 121 A N -0.281 122.520 122.820 -0.031 0.000 1.917 121 A HA -0.275 4.045 4.320 -0.000 0.000 0.219 121 A C 2.380 180.061 177.584 0.162 0.000 1.182 121 A CA 2.755 54.852 52.037 0.100 0.000 0.633 121 A CB -1.018 17.997 19.000 0.025 0.000 0.819 121 A HN 0.527 nan 8.150 nan 0.000 0.448 122 T N -0.123 114.445 114.554 0.024 0.000 2.857 122 T HA 0.114 4.464 4.350 -0.000 0.000 0.266 122 T C 2.207 176.973 174.700 0.110 0.000 1.048 122 T CA 1.249 63.378 62.100 0.047 0.000 1.139 122 T CB -0.350 68.513 68.868 -0.008 0.000 0.874 122 T HN 0.601 nan 8.240 nan 0.000 0.455 123 A N 2.014 124.850 122.820 0.026 0.000 1.902 123 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 123 A C 2.125 179.810 177.584 0.168 0.000 1.181 123 A CA 1.610 53.614 52.037 -0.055 0.000 0.623 123 A CB -0.585 18.064 19.000 -0.584 0.000 0.818 123 A HN 0.315 nan 8.150 nan 0.000 0.443 124 D N -0.950 119.611 120.400 0.269 0.000 2.117 124 D HA -0.104 4.535 4.640 -0.000 0.000 0.197 124 D C 1.598 177.961 176.300 0.106 0.000 0.987 124 D CA 1.022 55.172 54.000 0.249 0.000 0.829 124 D CB -0.412 40.552 40.800 0.274 0.000 0.961 124 D HN 0.430 nan 8.370 nan 0.000 0.460 125 F N 0.952 120.927 119.950 0.042 0.000 2.161 125 F HA -0.093 4.434 4.527 -0.000 0.000 0.300 125 F C 2.408 178.221 175.800 0.021 0.000 1.089 125 F CA 0.670 58.686 58.000 0.027 0.000 1.282 125 F CB -0.287 38.730 39.000 0.028 0.000 1.010 125 F HN -0.056 nan 8.300 nan 0.000 0.485 126 I N 0.265 120.953 120.570 0.196 0.000 2.163 126 I HA -0.271 3.899 4.170 -0.000 0.000 0.240 126 I C 2.310 178.413 176.117 -0.023 0.000 1.081 126 I CA 1.452 62.838 61.300 0.143 0.000 1.353 126 I CB -0.504 37.595 38.000 0.165 0.000 1.054 126 I HN 0.100 nan 8.210 nan 0.000 0.407 127 I N -1.568 118.829 120.570 -0.289 0.000 2.830 127 I HA -0.196 3.974 4.170 -0.000 0.000 0.263 127 I C 1.931 177.805 176.117 -0.404 0.000 1.230 127 I CA 1.261 62.065 61.300 -0.827 0.000 1.480 127 I CB -0.478 37.015 38.000 -0.844 0.000 1.095 127 I HN 0.273 nan 8.210 nan 0.000 0.455 128 Q N 0.897 120.583 119.800 -0.190 0.000 2.408 128 Q HA 0.193 4.533 4.340 -0.000 0.000 0.205 128 Q C 0.975 176.946 176.000 -0.049 0.000 0.919 128 Q CA -0.129 55.602 55.803 -0.120 0.000 0.932 128 Q CB 0.457 29.102 28.738 -0.154 0.000 1.058 128 Q HN 0.468 nan 8.270 nan 0.000 0.517 129 S N 1.355 117.061 115.700 0.011 0.000 2.562 129 S HA 0.048 4.518 4.470 -0.000 0.000 0.281 129 S C -1.393 173.251 174.600 0.072 0.000 1.333 129 S CA -1.422 56.813 58.200 0.059 0.000 1.052 129 S CB 0.690 63.970 63.200 0.134 0.000 0.884 129 S HN 0.107 nan 8.310 nan 0.000 0.506 130 P HA -0.179 nan 4.420 nan 0.000 0.215 130 P C 0.680 177.966 177.300 -0.024 0.000 1.157 130 P CA 1.516 64.568 63.100 -0.079 0.000 0.874 130 P CB -0.235 31.324 31.700 -0.235 0.000 0.790 131 H N -2.334 116.806 119.070 0.116 0.000 2.562 131 H HA 0.040 4.596 4.556 -0.000 0.000 0.272 131 H C 1.664 177.054 175.328 0.103 0.000 1.019 131 H CA 0.098 56.203 56.048 0.096 0.000 1.160 131 H CB -0.983 28.821 29.762 0.071 0.000 1.334 131 H HN 0.191 nan 8.280 nan 0.000 0.611 132 F N 1.505 121.530 119.950 0.125 0.000 2.259 132 F HA -0.079 4.448 4.527 0.000 0.000 0.298 132 F C 1.430 177.300 175.800 0.116 0.000 1.088 132 F CA 0.910 58.959 58.000 0.081 0.000 1.358 132 F CB 0.326 39.348 39.000 0.037 0.000 1.040 132 F HN 0.005 nan 8.300 nan 0.000 0.505 133 N N 0.249 119.108 118.700 0.265 0.000 2.230 133 N HA 0.058 4.798 4.740 -0.000 0.000 0.202 133 N C -0.905 174.691 175.510 0.143 0.000 1.119 133 N CA 0.286 53.477 53.050 0.235 0.000 0.851 133 N CB 0.119 38.759 38.487 0.255 0.000 0.990 133 N HN 0.279 nan 8.380 nan 0.000 0.497 134 D N -0.270 120.214 120.400 0.139 0.000 2.493 134 D HA 0.424 5.064 4.640 -0.000 0.000 0.239 134 D C -0.313 176.038 176.300 0.084 0.000 1.049 134 D CA -0.604 53.474 54.000 0.129 0.000 1.008 134 D CB 1.472 42.400 40.800 0.212 0.000 1.398 134 D HN -0.066 nan 8.370 nan 0.000 0.513 135 A N 0.141 122.989 122.820 0.047 0.000 2.388 135 A HA 0.566 4.886 4.320 -0.000 0.000 0.257 135 A C -0.336 177.211 177.584 -0.062 0.000 1.095 135 A CA -0.332 51.705 52.037 -0.001 0.000 0.791 135 A CB 0.730 19.731 19.000 0.001 0.000 1.029 135 A HN 0.312 nan 8.150 nan 0.000 0.489 136 V N 2.185 122.034 119.914 -0.109 0.000 3.048 136 V HA 0.444 4.564 4.120 -0.000 0.000 0.303 136 V C -1.871 174.149 176.094 -0.124 0.000 1.214 136 V CA -0.904 61.261 62.300 -0.224 0.000 0.984 136 V CB 2.396 33.962 31.823 -0.429 0.000 1.054 136 V HN 0.945 nan 8.190 nan 0.000 0.430 137 D N 5.299 125.632 120.400 -0.112 0.000 2.198 137 D HA 0.562 5.202 4.640 -0.000 0.000 0.245 137 D C -0.041 176.237 176.300 -0.037 0.000 1.079 137 D CA 0.254 54.222 54.000 -0.053 0.000 0.854 137 D CB 1.784 42.562 40.800 -0.036 0.000 1.148 137 D HN 0.756 nan 8.370 nan 0.000 0.456 138 I N -2.024 118.541 120.570 -0.009 0.000 2.797 138 I HA 0.508 4.678 4.170 -0.000 0.000 0.307 138 I C -0.836 175.293 176.117 0.021 0.000 1.033 138 I CA -1.165 60.140 61.300 0.009 0.000 1.071 138 I CB 1.628 39.643 38.000 0.025 0.000 1.255 138 I HN 0.006 nan 8.210 nan 0.000 0.445 139 L N 4.870 126.105 121.223 0.021 0.000 2.275 139 L HA 0.569 4.909 4.340 -0.000 0.000 0.288 139 L C -0.185 176.699 176.870 0.023 0.000 1.046 139 L CA -0.584 54.268 54.840 0.019 0.000 0.805 139 L CB 1.245 43.308 42.059 0.007 0.000 1.193 139 L HN 0.598 nan 8.230 nan 0.000 0.426 140 I N 1.568 122.161 120.570 0.039 0.000 2.846 140 I HA 0.672 4.842 4.170 -0.000 0.000 0.307 140 I C -2.578 173.526 176.117 -0.022 0.000 1.053 140 I CA -2.710 58.614 61.300 0.039 0.000 1.050 140 I CB 2.266 40.384 38.000 0.197 0.000 1.239 140 I HN 0.275 nan 8.210 nan 0.000 0.439 141 P HA -0.005 nan 4.420 nan 0.000 0.269 141 P C -0.991 176.296 177.300 -0.023 0.000 1.209 141 P CA 0.145 63.145 63.100 -0.167 0.000 0.776 141 P CB 0.671 32.137 31.700 -0.389 0.000 0.876 142 D N 1.970 122.386 120.400 0.026 0.000 2.402 142 D HA -0.014 4.626 4.640 -0.000 0.000 0.235 142 D C 0.825 177.213 176.300 0.146 0.000 1.226 142 D CA -0.299 53.759 54.000 0.097 0.000 0.918 142 D CB -0.161 40.677 40.800 0.064 0.000 1.043 142 D HN 0.298 nan 8.370 nan 0.000 0.506 143 Y N 3.827 124.199 120.300 0.119 0.000 2.200 143 Y HA -0.203 4.347 4.550 -0.000 0.000 0.290 143 Y C 2.017 178.037 175.900 0.201 0.000 1.137 143 Y CA 1.691 59.900 58.100 0.181 0.000 1.163 143 Y CB 0.226 38.836 38.460 0.250 0.000 0.988 143 Y HN 0.450 nan 8.280 nan 0.000 0.518 144 Q N -0.392 119.463 119.800 0.093 0.000 2.061 144 Q HA -0.281 4.059 4.340 -0.000 0.000 0.204 144 Q C 2.593 178.549 176.000 -0.073 0.000 0.984 144 Q CA 2.422 58.221 55.803 -0.007 0.000 0.846 144 Q CB -0.340 28.437 28.738 0.066 0.000 0.902 144 Q HN 0.601 nan 8.270 nan 0.000 0.421 145 R N 0.265 120.754 120.500 -0.019 0.000 2.115 145 R HA -0.148 4.192 4.340 -0.000 0.000 0.226 145 R C 1.765 178.031 176.300 -0.057 0.000 1.100 145 R CA 1.463 57.545 56.100 -0.030 0.000 0.980 145 R CB -1.643 28.659 30.300 0.003 0.000 0.875 145 R HN 0.482 nan 8.270 nan 0.000 0.445 146 Y N 0.731 120.928 120.300 -0.171 0.000 2.145 146 Y HA -0.154 4.396 4.550 0.000 0.000 0.286 146 Y C 2.073 177.825 175.900 -0.247 0.000 1.145 146 Y CA 1.954 59.942 58.100 -0.186 0.000 1.148 146 Y CB -0.344 38.009 38.460 -0.179 0.000 0.981 146 Y HN 0.202 nan 8.280 nan 0.000 0.507 147 L N 0.842 121.809 121.223 -0.427 0.000 2.027 147 L HA -0.014 4.326 4.340 -0.000 0.000 0.206 147 L C 2.505 179.194 176.870 -0.301 0.000 1.074 147 L CA 2.122 56.684 54.840 -0.463 0.000 0.745 147 L CB -1.463 40.286 42.059 -0.516 0.000 0.898 147 L HN 0.281 nan 8.230 nan 0.000 0.433 148 A N -0.674 122.017 122.820 -0.214 0.000 1.917 148 A HA -0.255 4.065 4.320 -0.000 0.000 0.219 148 A C 1.959 179.455 177.584 -0.146 0.000 1.182 148 A CA 2.096 54.049 52.037 -0.139 0.000 0.633 148 A CB -0.915 18.029 19.000 -0.093 0.000 0.819 148 A HN 0.558 nan 8.150 nan 0.000 0.448 149 D N -0.950 119.341 120.400 -0.181 0.000 2.269 149 D HA -0.056 4.584 4.640 -0.000 0.000 0.208 149 D C 2.044 178.225 176.300 -0.199 0.000 0.963 149 D CA 0.506 54.407 54.000 -0.166 0.000 0.864 149 D CB -0.216 40.489 40.800 -0.159 0.000 0.936 149 D HN 0.272 nan 8.370 nan 0.000 0.505 150 R N -0.003 120.328 120.500 -0.281 0.000 2.153 150 R HA 0.105 4.445 4.340 -0.000 0.000 0.218 150 R C 2.010 178.216 176.300 -0.155 0.000 1.072 150 R CA 0.270 56.213 56.100 -0.262 0.000 0.990 150 R CB -0.150 29.929 30.300 -0.367 0.000 0.889 150 R HN 0.298 nan 8.270 nan 0.000 0.452 151 L N 0.571 121.714 121.223 -0.133 0.000 2.529 151 L HA 0.079 4.419 4.340 -0.000 0.000 0.223 151 L C 1.513 178.342 176.870 -0.068 0.000 1.113 151 L CA 0.127 54.916 54.840 -0.086 0.000 0.861 151 L CB -0.385 41.630 42.059 -0.073 0.000 1.012 151 L HN 0.024 nan 8.230 nan 0.000 0.461 152 K N 0.000 120.355 120.400 -0.075 0.000 2.780 152 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 152 K CA 0.000 56.252 56.287 -0.057 0.000 0.838 152 K CB 0.000 32.464 32.500 -0.060 0.000 1.064 152 K HN 0.000 nan 8.250 nan 0.000 0.543