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 3pse_1_B DATA FIRST_RESID 4 DATA SEQUENCE DLTVKMLAGN EFQVSLXXXM SVSELKAQIT QKIGVHAFQQ RLAVHPSGVA DATA SEQUENCE LQDRVPLASQ GLGPGSTVLL VVDKSDEPLN ILVRNNKGRS STYEVRLTQT DATA SEQUENCE VAHLKQQVSG LEGVQDDLFW LTFEGKPLED QLPLGEYGLK PLSTVFMNLR DATA SEQUENCE LRG 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.297 176.300 -0.004 0.000 2.045 4 D CA 0.000 54.002 54.000 0.002 0.000 0.868 4 D CB 0.000 40.802 40.800 0.003 0.000 0.688 5 L N -0.080 121.136 121.223 -0.011 0.000 2.592 5 L HA 0.498 4.842 4.340 0.006 0.000 0.258 5 L C -1.169 175.669 176.870 -0.053 0.000 0.926 5 L CA -0.077 54.747 54.840 -0.026 0.000 0.885 5 L CB 2.333 44.379 42.059 -0.023 0.000 1.380 5 L HN 0.572 nan 8.230 nan 0.000 0.415 6 T N 2.843 117.352 114.554 -0.074 0.000 2.845 6 T HA 0.557 4.910 4.350 0.006 0.000 0.288 6 T C -0.632 173.939 174.700 -0.215 0.000 0.980 6 T CA -0.291 61.730 62.100 -0.131 0.000 1.071 6 T CB 1.393 70.200 68.868 -0.102 0.000 0.941 6 T HN 0.262 nan 8.240 nan 0.000 0.487 7 V N 3.039 122.710 119.914 -0.406 0.000 2.409 7 V HA 0.675 4.799 4.120 0.006 0.000 0.291 7 V C 0.324 176.038 176.094 -0.632 0.000 1.020 7 V CA -1.065 60.907 62.300 -0.547 0.000 0.848 7 V CB 1.112 32.474 31.823 -0.768 0.000 0.990 7 V HN 0.968 nan 8.190 nan 0.000 0.430 8 K N 3.770 123.941 120.400 -0.382 0.000 2.292 8 K HA 0.843 5.167 4.320 0.006 0.000 0.270 8 K C 0.060 176.538 176.600 -0.205 0.000 1.062 8 K CA 0.071 56.179 56.287 -0.298 0.000 0.916 8 K CB 1.026 33.343 32.500 -0.306 0.000 1.166 8 K HN 1.138 nan 8.250 nan 0.000 0.458 9 M N 2.319 121.848 119.600 -0.119 0.000 2.250 9 M HA 0.441 4.925 4.480 0.006 0.000 0.325 9 M C 1.397 177.676 176.300 -0.035 0.000 1.084 9 M CA 0.144 55.442 55.300 -0.003 0.000 1.161 9 M CB -0.391 32.281 32.600 0.120 0.000 1.481 9 M HN 0.922 nan 8.290 nan 0.000 0.449 10 L N 2.158 123.369 121.223 -0.019 0.000 2.022 10 L HA 0.160 4.504 4.340 0.006 0.000 0.204 10 L C 2.477 179.338 176.870 -0.015 0.000 1.076 10 L CA 1.884 56.709 54.840 -0.025 0.000 0.749 10 L CB -0.163 41.887 42.059 -0.015 0.000 0.903 10 L HN 0.931 nan 8.230 nan 0.000 0.439 11 A N -0.966 121.852 122.820 -0.002 0.000 2.195 11 A HA 0.259 4.583 4.320 0.006 0.000 0.210 11 A C 1.569 179.157 177.584 0.007 0.000 1.165 11 A CA 0.535 52.572 52.037 0.000 0.000 0.806 11 A CB -0.563 18.437 19.000 0.000 0.000 0.847 11 A HN 0.517 nan 8.150 nan 0.000 0.482 12 G N -0.178 108.634 108.800 0.019 0.000 3.078 12 G HA2 0.240 4.204 3.960 0.006 0.000 0.163 12 G HA3 0.240 4.204 3.960 0.006 0.000 0.163 12 G C 0.737 175.657 174.900 0.034 0.000 1.894 12 G CA 0.883 46.005 45.100 0.037 0.000 0.951 12 G HN 0.412 nan 8.290 nan 0.000 0.446 13 N N -2.359 116.379 118.700 0.063 0.000 2.946 13 N HA 0.212 4.956 4.740 0.006 0.000 0.245 13 N C -0.713 174.810 175.510 0.020 0.000 1.492 13 N CA 0.056 53.129 53.050 0.039 0.000 1.365 13 N CB 0.850 39.367 38.487 0.050 0.000 0.872 13 N HN 0.447 nan 8.380 nan 0.000 0.966 14 E N -1.489 118.763 120.200 0.086 0.000 2.396 14 E HA 0.470 4.824 4.350 0.006 0.000 0.280 14 E C -1.736 174.975 176.600 0.184 0.000 1.065 14 E CA -0.603 55.785 56.400 -0.019 0.000 0.831 14 E CB 2.238 31.901 29.700 -0.063 0.000 1.272 14 E HN 0.261 nan 8.360 nan 0.000 0.443 15 F N -2.343 117.588 119.950 -0.031 0.000 2.807 15 F HA 0.694 5.225 4.527 0.006 0.000 0.316 15 F C -0.774 175.013 175.800 -0.022 0.000 1.162 15 F CA -0.992 56.992 58.000 -0.025 0.000 0.910 15 F CB 0.438 39.423 39.000 -0.026 0.000 1.314 15 F HN 0.471 nan 8.300 nan 0.000 0.454 16 Q N 0.312 120.214 119.800 0.170 0.000 2.351 16 Q HA 0.935 5.279 4.340 0.006 0.000 0.273 16 Q C -1.804 174.268 176.000 0.121 0.000 1.077 16 Q CA -0.799 55.044 55.803 0.067 0.000 0.843 16 Q CB 2.318 31.081 28.738 0.041 0.000 1.367 16 Q HN 1.056 nan 8.270 nan 0.000 0.449 17 V N 0.452 120.403 119.914 0.062 0.000 3.120 17 V HA 0.782 4.905 4.120 0.006 0.000 0.303 17 V C -0.519 175.594 176.094 0.032 0.000 1.238 17 V CA -0.217 62.122 62.300 0.065 0.000 1.008 17 V CB 2.616 34.489 31.823 0.084 0.000 1.064 17 V HN 1.289 nan 8.190 nan 0.000 0.434 18 S N 3.428 119.145 115.700 0.028 0.000 2.503 18 S HA 0.908 5.381 4.470 0.006 0.000 0.301 18 S C -0.949 173.660 174.600 0.016 0.000 1.087 18 S CA -0.668 57.542 58.200 0.018 0.000 1.042 18 S CB 1.599 64.808 63.200 0.015 0.000 1.043 18 S HN 0.568 nan 8.310 nan 0.000 0.489 24 S N -1.362 114.344 115.700 0.011 0.000 2.745 24 S HA 0.820 5.294 4.470 0.006 0.000 0.292 24 S C 0.980 175.587 174.600 0.013 0.000 1.127 24 S CA 0.100 58.306 58.200 0.012 0.000 1.007 24 S CB 1.311 64.519 63.200 0.013 0.000 1.165 24 S HN 1.113 nan 8.310 nan 0.000 0.544 25 V N 0.942 120.865 119.914 0.014 0.000 2.719 25 V HA -0.034 4.090 4.120 0.006 0.000 0.252 25 V C 2.659 178.765 176.094 0.021 0.000 1.065 25 V CA 1.809 64.119 62.300 0.016 0.000 1.086 25 V CB -0.617 31.216 31.823 0.017 0.000 0.700 25 V HN 0.955 nan 8.190 nan 0.000 0.467 26 S N 0.188 115.901 115.700 0.022 0.000 2.436 26 S HA -0.100 4.374 4.470 0.006 0.000 0.228 26 S C 2.091 176.705 174.600 0.024 0.000 1.014 26 S CA 1.486 59.701 58.200 0.025 0.000 0.950 26 S CB -0.007 63.208 63.200 0.025 0.000 0.784 26 S HN 0.741 nan 8.310 nan 0.000 0.504 27 E N 1.010 121.222 120.200 0.020 0.000 2.230 27 E HA 0.134 4.488 4.350 0.006 0.000 0.192 27 E C 1.818 178.430 176.600 0.021 0.000 0.987 27 E CA 1.034 57.445 56.400 0.019 0.000 0.841 27 E CB -0.914 28.796 29.700 0.016 0.000 0.783 27 E HN 0.494 nan 8.360 nan 0.000 0.481 28 L N 0.499 121.735 121.223 0.021 0.000 2.093 28 L HA -0.019 4.325 4.340 0.006 0.000 0.208 28 L C 2.128 179.018 176.870 0.032 0.000 1.085 28 L CA 2.257 57.111 54.840 0.024 0.000 0.755 28 L CB -0.153 41.916 42.059 0.017 0.000 0.904 28 L HN 0.221 nan 8.230 nan 0.000 0.435 29 K N -0.637 119.781 120.400 0.030 0.000 2.103 29 K HA 0.040 4.364 4.320 0.006 0.000 0.204 29 K C 2.103 178.720 176.600 0.027 0.000 1.052 29 K CA 0.987 57.294 56.287 0.032 0.000 0.945 29 K CB -0.289 32.231 32.500 0.033 0.000 0.722 29 K HN 0.439 nan 8.250 nan 0.000 0.443 30 A N 1.563 124.398 122.820 0.024 0.000 1.902 30 A HA -0.209 4.115 4.320 0.006 0.000 0.217 30 A C 2.122 179.713 177.584 0.012 0.000 1.181 30 A CA 1.315 53.361 52.037 0.016 0.000 0.623 30 A CB -0.312 18.698 19.000 0.017 0.000 0.818 30 A HN 0.184 nan 8.150 nan 0.000 0.443 31 Q N -0.196 119.618 119.800 0.023 0.000 1.993 31 Q HA -0.124 4.220 4.340 0.006 0.000 0.202 31 Q C 2.223 178.249 176.000 0.044 0.000 0.984 31 Q CA 1.558 57.380 55.803 0.032 0.000 0.837 31 Q CB -0.559 28.206 28.738 0.044 0.000 0.902 31 Q HN 0.756 nan 8.270 nan 0.000 0.423 32 I N 0.831 121.447 120.570 0.077 0.000 2.185 32 I HA -0.334 3.840 4.170 0.006 0.000 0.246 32 I C 2.132 178.255 176.117 0.011 0.000 1.088 32 I CA 1.653 63.023 61.300 0.115 0.000 1.347 32 I CB -0.531 37.549 38.000 0.134 0.000 1.041 32 I HN 0.221 nan 8.210 nan 0.000 0.415 33 T N -0.093 114.451 114.554 -0.017 0.000 2.867 33 T HA -0.189 4.164 4.350 0.006 0.000 0.268 33 T C 1.983 176.628 174.700 -0.090 0.000 1.057 33 T CA 1.546 63.601 62.100 -0.075 0.000 1.136 33 T CB -0.420 68.404 68.868 -0.073 0.000 0.874 33 T HN 0.613 nan 8.240 nan 0.000 0.466 34 Q N 0.342 120.108 119.800 -0.057 0.000 2.373 34 Q HA 0.447 4.791 4.340 0.006 0.000 0.206 34 Q C 1.746 177.699 176.000 -0.077 0.000 0.942 34 Q CA 1.067 56.836 55.803 -0.058 0.000 0.953 34 Q CB -1.062 27.658 28.738 -0.029 0.000 1.022 34 Q HN 0.734 nan 8.270 nan 0.000 0.502 35 K N -0.063 120.267 120.400 -0.118 0.000 2.567 35 K HA 0.473 4.796 4.320 0.006 0.000 0.218 35 K C 1.231 177.657 176.600 -0.289 0.000 1.440 35 K CA 0.784 56.957 56.287 -0.190 0.000 0.995 35 K CB -0.059 32.320 32.500 -0.201 0.000 1.186 35 K HN 0.962 nan 8.250 nan 0.000 0.593 36 I N -5.527 114.889 120.570 -0.255 0.000 4.620 36 I HA 0.493 4.667 4.170 0.006 0.000 0.347 36 I C 1.294 177.306 176.117 -0.174 0.000 1.302 36 I CA 0.365 61.514 61.300 -0.253 0.000 1.277 36 I CB 1.356 39.164 38.000 -0.320 0.000 1.566 36 I HN 0.254 nan 8.210 nan 0.000 0.547 37 G N 2.160 110.859 108.800 -0.169 0.000 2.189 37 G HA2 -0.256 3.708 3.960 0.006 0.000 0.267 37 G HA3 -0.256 3.708 3.960 0.006 0.000 0.267 37 G C 0.296 175.043 174.900 -0.255 0.000 0.975 37 G CA 0.370 45.352 45.100 -0.197 0.000 0.644 37 G HN 0.338 nan 8.290 nan 0.000 0.537 38 V N 3.598 123.404 119.914 -0.181 0.000 2.421 38 V HA 0.166 4.290 4.120 0.006 0.000 0.271 38 V C 1.150 177.145 176.094 -0.165 0.000 1.031 38 V CA -0.765 61.441 62.300 -0.156 0.000 1.032 38 V CB 0.267 32.033 31.823 -0.094 0.000 1.009 38 V HN 0.353 nan 8.190 nan 0.000 0.477 39 H N 3.914 122.919 119.070 -0.108 0.000 3.064 39 H HA -0.013 4.546 4.556 0.004 0.000 0.329 39 H C 1.463 176.726 175.328 -0.109 0.000 1.020 39 H CA 0.551 56.559 56.048 -0.068 0.000 1.402 39 H CB 0.845 30.617 29.762 0.016 0.000 1.379 39 H HN 0.794 nan 8.280 nan 0.000 0.594 40 A N 4.874 127.768 122.820 0.124 0.000 1.940 40 A HA -0.284 4.039 4.320 0.006 0.000 0.221 40 A C 2.125 179.758 177.584 0.081 0.000 1.190 40 A CA 2.203 54.292 52.037 0.087 0.000 0.647 40 A CB -1.092 17.974 19.000 0.111 0.000 0.821 40 A HN 0.794 nan 8.150 nan 0.000 0.457 41 F N -0.329 119.653 119.950 0.053 0.000 2.451 41 F HA 0.004 4.531 4.527 -0.000 0.000 0.299 41 F C 1.720 177.540 175.800 0.033 0.000 1.101 41 F CA 1.391 59.409 58.000 0.029 0.000 1.436 41 F CB -0.398 38.603 39.000 0.003 0.000 1.074 41 F HN 0.282 nan 8.300 nan 0.000 0.553 42 Q N 0.436 119.878 119.800 -0.596 0.000 2.319 42 Q HA 0.158 4.502 4.340 0.006 0.000 0.202 42 Q C -0.121 175.772 176.000 -0.178 0.000 0.896 42 Q CA -0.100 55.437 55.803 -0.442 0.000 0.942 42 Q CB 0.261 28.667 28.738 -0.552 0.000 1.083 42 Q HN 0.567 nan 8.270 nan 0.000 0.510 43 Q N 0.998 120.736 119.800 -0.102 0.000 2.243 43 Q HA 0.350 4.694 4.340 0.006 0.000 0.252 43 Q C -0.480 175.512 176.000 -0.014 0.000 0.909 43 Q CA -0.282 55.496 55.803 -0.042 0.000 0.922 43 Q CB 1.077 29.805 28.738 -0.015 0.000 1.215 43 Q HN -0.109 nan 8.270 nan 0.000 0.427 44 R N 2.345 122.840 120.500 -0.009 0.000 2.599 44 R HA 0.605 4.949 4.340 0.006 0.000 0.295 44 R C -0.905 175.397 176.300 0.003 0.000 0.963 44 R CA -0.578 55.524 56.100 0.003 0.000 0.883 44 R CB 1.199 31.501 30.300 0.003 0.000 1.171 44 R HN 0.588 nan 8.270 nan 0.000 0.450 45 L N 0.961 122.189 121.223 0.007 0.000 2.370 45 L HA 0.909 5.253 4.340 0.006 0.000 0.266 45 L C -0.429 176.447 176.870 0.009 0.000 1.002 45 L CA -1.086 53.757 54.840 0.005 0.000 0.818 45 L CB 2.305 44.367 42.059 0.004 0.000 1.325 45 L HN 0.707 nan 8.230 nan 0.000 0.418 46 A N 1.439 124.265 122.820 0.011 0.000 2.574 46 A HA 0.683 5.007 4.320 0.006 0.000 0.297 46 A C -1.073 176.528 177.584 0.029 0.000 1.062 46 A CA -0.514 51.534 52.037 0.019 0.000 0.686 46 A CB 1.655 20.670 19.000 0.025 0.000 1.285 46 A HN 0.300 nan 8.150 nan 0.000 0.403 47 V N 2.180 122.108 119.914 0.024 0.000 2.585 47 V HA 0.165 4.289 4.120 0.006 0.000 0.296 47 V C 0.304 176.431 176.094 0.054 0.000 1.035 47 V CA 0.440 62.757 62.300 0.028 0.000 1.084 47 V CB 0.473 32.299 31.823 0.005 0.000 0.953 47 V HN 0.926 nan 8.190 nan 0.000 0.483 48 H N 7.262 126.313 119.070 -0.031 0.000 2.457 48 H HA 0.494 5.054 4.556 0.007 0.000 0.335 48 H C -1.830 173.482 175.328 -0.027 0.000 1.115 48 H CA -1.849 54.180 56.048 -0.030 0.000 1.219 48 H CB 2.091 31.829 29.762 -0.040 0.000 1.471 48 H HN 0.417 nan 8.280 nan 0.000 0.491 49 P HA 0.060 nan 4.420 nan 0.000 0.269 49 P C 0.604 177.692 177.300 -0.354 0.000 1.478 49 P CA 0.142 62.680 63.100 -0.937 0.000 1.045 49 P CB 0.323 31.488 31.700 -0.891 0.000 1.512 50 S N -0.027 115.567 115.700 -0.176 0.000 2.399 50 S HA 0.012 4.486 4.470 0.006 0.000 0.231 50 S C 1.896 176.459 174.600 -0.062 0.000 1.022 50 S CA 1.529 59.672 58.200 -0.095 0.000 0.983 50 S CB -1.457 61.710 63.200 -0.056 0.000 0.803 50 S HN 0.312 nan 8.310 nan 0.000 0.480 51 G N 0.034 108.811 108.800 -0.038 0.000 2.199 51 G HA2 -0.255 3.709 3.960 0.006 0.000 0.254 51 G HA3 -0.255 3.709 3.960 0.006 0.000 0.254 51 G C 0.214 175.116 174.900 0.002 0.000 0.982 51 G CA 0.154 45.252 45.100 -0.002 0.000 0.632 51 G HN 1.125 nan 8.290 nan 0.000 0.529 52 V N 1.934 121.845 119.914 -0.005 0.000 2.529 52 V HA 0.544 4.668 4.120 0.006 0.000 0.292 52 V C 1.264 177.362 176.094 0.006 0.000 1.028 52 V CA 0.430 62.730 62.300 -0.001 0.000 1.074 52 V CB 0.448 32.268 31.823 -0.005 0.000 0.958 52 V HN 1.608 nan 8.190 nan 0.000 0.481 53 A N 7.460 130.285 122.820 0.008 0.000 2.555 53 A HA 0.253 4.577 4.320 0.006 0.000 0.233 53 A C 0.074 177.664 177.584 0.010 0.000 1.060 53 A CA -0.042 52.001 52.037 0.010 0.000 0.759 53 A CB -0.011 18.995 19.000 0.011 0.000 0.995 53 A HN 0.875 nan 8.150 nan 0.000 0.506 54 L N 2.669 123.899 121.223 0.011 0.000 2.313 54 L HA 0.142 4.485 4.340 0.006 0.000 0.282 54 L C 0.095 176.973 176.870 0.013 0.000 1.092 54 L CA -0.444 54.402 54.840 0.011 0.000 0.831 54 L CB 0.904 42.969 42.059 0.010 0.000 1.159 54 L HN 0.706 nan 8.230 nan 0.000 0.442 55 Q N 2.243 122.050 119.800 0.012 0.000 2.296 55 Q HA -0.020 4.324 4.340 0.006 0.000 0.262 55 Q C 0.470 176.479 176.000 0.015 0.000 0.981 55 Q CA 0.001 55.812 55.803 0.013 0.000 0.905 55 Q CB 1.319 30.064 28.738 0.011 0.000 1.186 55 Q HN 0.502 nan 8.270 nan 0.000 0.399 56 D N 2.987 123.399 120.400 0.019 0.000 2.144 56 D HA -0.156 4.488 4.640 0.006 0.000 0.199 56 D C 0.229 176.541 176.300 0.019 0.000 0.984 56 D CA 1.326 55.339 54.000 0.022 0.000 0.834 56 D CB 0.434 41.251 40.800 0.028 0.000 0.955 56 D HN 0.323 nan 8.370 nan 0.000 0.465 57 R N -0.219 120.291 120.500 0.017 0.000 2.893 57 R HA 0.277 4.621 4.340 0.006 0.000 0.317 57 R C -0.604 175.703 176.300 0.012 0.000 1.239 57 R CA -0.247 55.862 56.100 0.015 0.000 1.128 57 R CB 1.057 31.366 30.300 0.014 0.000 1.377 57 R HN 0.059 nan 8.270 nan 0.000 0.583 58 V N -1.874 118.047 119.914 0.011 0.000 2.932 58 V HA 0.585 4.709 4.120 0.006 0.000 0.307 58 V C -2.904 173.195 176.094 0.008 0.000 1.147 58 V CA -2.876 59.430 62.300 0.009 0.000 0.951 58 V CB 2.621 34.448 31.823 0.008 0.000 1.031 58 V HN -0.002 nan 8.190 nan 0.000 0.426 59 P HA 0.277 nan 4.420 nan 0.000 0.267 59 P C 1.040 178.343 177.300 0.005 0.000 1.200 59 P CA 0.021 63.125 63.100 0.006 0.000 0.772 59 P CB 0.564 32.267 31.700 0.005 0.000 0.855 60 L N 1.541 122.767 121.223 0.005 0.000 2.191 60 L HA -0.187 4.156 4.340 0.006 0.000 0.212 60 L C 2.197 179.068 176.870 0.002 0.000 1.103 60 L CA 1.658 56.501 54.840 0.004 0.000 0.769 60 L CB -0.807 41.254 42.059 0.004 0.000 0.908 60 L HN 0.439 nan 8.230 nan 0.000 0.438 61 A N -1.108 121.713 122.820 0.002 0.000 2.066 61 A HA -0.088 4.236 4.320 0.006 0.000 0.218 61 A C 2.240 179.824 177.584 0.001 0.000 1.157 61 A CA 1.395 53.433 52.037 0.001 0.000 0.670 61 A CB -0.228 18.773 19.000 0.001 0.000 0.804 61 A HN 0.336 nan 8.150 nan 0.000 0.453 62 S N -0.520 115.181 115.700 0.002 0.000 2.597 62 S HA 0.106 4.580 4.470 0.006 0.000 0.224 62 S C 1.004 175.604 174.600 0.001 0.000 0.955 62 S CA -0.032 58.169 58.200 0.001 0.000 0.933 62 S CB 0.137 63.338 63.200 0.002 0.000 0.788 62 S HN 0.706 nan 8.310 nan 0.000 0.488 63 Q N -0.074 119.726 119.800 0.001 0.000 2.149 63 Q HA 0.313 4.657 4.340 0.006 0.000 0.221 63 Q C 0.932 176.930 176.000 -0.002 0.000 0.807 63 Q CA 0.110 55.913 55.803 0.000 0.000 1.000 63 Q CB 1.155 29.894 28.738 0.002 0.000 1.157 63 Q HN 0.480 nan 8.270 nan 0.000 0.487 64 G N 1.257 110.056 108.800 -0.003 0.000 2.141 64 G HA2 -0.216 3.748 3.960 0.006 0.000 0.231 64 G HA3 -0.216 3.748 3.960 0.006 0.000 0.231 64 G C -0.464 174.433 174.900 -0.004 0.000 0.984 64 G CA -0.351 44.746 45.100 -0.005 0.000 0.660 64 G HN 0.168 nan 8.290 nan 0.000 0.525 65 L N 1.050 122.272 121.223 -0.002 0.000 2.282 65 L HA 0.831 5.174 4.340 0.006 0.000 0.288 65 L C 0.877 177.746 176.870 -0.002 0.000 1.033 65 L CA 0.754 55.593 54.840 -0.002 0.000 0.807 65 L CB 1.498 43.556 42.059 -0.001 0.000 1.209 65 L HN 0.426 nan 8.230 nan 0.000 0.423 66 G N 3.008 111.806 108.800 -0.003 0.000 2.947 66 G HA2 0.545 4.508 3.960 0.006 0.000 0.293 66 G HA3 0.545 4.508 3.960 0.006 0.000 0.293 66 G C -2.949 171.950 174.900 -0.003 0.000 1.243 66 G CA -0.972 44.127 45.100 -0.002 0.000 0.802 66 G HN 0.303 nan 8.290 nan 0.000 0.560 67 P HA 0.292 nan 4.420 nan 0.000 0.260 67 P C 0.612 177.910 177.300 -0.004 0.000 1.207 67 P CA 1.738 64.837 63.100 -0.002 0.000 0.780 67 P CB 0.551 32.251 31.700 -0.001 0.000 0.789 68 G N 1.972 110.768 108.800 -0.006 0.000 2.171 68 G HA2 -0.211 3.752 3.960 0.006 0.000 0.238 68 G HA3 -0.211 3.752 3.960 0.006 0.000 0.238 68 G C 0.396 175.291 174.900 -0.008 0.000 1.039 68 G CA -0.205 44.890 45.100 -0.008 0.000 0.759 68 G HN 0.513 nan 8.290 nan 0.000 0.501 69 S N -0.728 114.966 115.700 -0.009 0.000 2.655 69 S HA 0.781 5.255 4.470 0.006 0.000 0.265 69 S C 0.523 175.117 174.600 -0.011 0.000 1.240 69 S CA 0.284 58.481 58.200 -0.005 0.000 0.986 69 S CB 1.299 64.497 63.200 -0.004 0.000 0.985 69 S HN 0.478 nan 8.310 nan 0.000 0.562 70 T N 1.509 116.068 114.554 0.008 0.000 2.861 70 T HA 0.621 4.974 4.350 0.006 0.000 0.287 70 T C -0.657 174.056 174.700 0.022 0.000 1.003 70 T CA -0.650 61.451 62.100 0.002 0.000 0.977 70 T CB 1.292 70.186 68.868 0.044 0.000 0.996 70 T HN 0.531 nan 8.240 nan 0.000 0.448 71 V N 1.110 121.003 119.914 -0.036 0.000 2.823 71 V HA 0.827 4.950 4.120 0.006 0.000 0.312 71 V C -1.023 175.026 176.094 -0.074 0.000 1.072 71 V CA -1.274 61.011 62.300 -0.025 0.000 0.937 71 V CB 1.796 33.597 31.823 -0.037 0.000 1.013 71 V HN 0.661 nan 8.190 nan 0.000 0.430 72 L N 4.129 125.332 121.223 -0.033 0.000 2.257 72 L HA 0.645 4.989 4.340 0.006 0.000 0.290 72 L C -0.549 176.295 176.870 -0.043 0.000 1.044 72 L CA -0.526 54.277 54.840 -0.062 0.000 0.810 72 L CB 0.988 43.042 42.059 -0.009 0.000 1.193 72 L HN 0.858 nan 8.230 nan 0.000 0.425 73 L N 6.758 127.947 121.223 -0.056 0.000 2.260 73 L HA 0.524 4.868 4.340 0.006 0.000 0.289 73 L C -0.902 175.963 176.870 -0.008 0.000 1.057 73 L CA 0.131 54.959 54.840 -0.019 0.000 0.811 73 L CB 1.158 43.223 42.059 0.010 0.000 1.184 73 L HN 0.413 nan 8.230 nan 0.000 0.429 74 V N 6.186 126.096 119.914 -0.006 0.000 2.417 74 V HA 0.373 4.497 4.120 0.006 0.000 0.291 74 V C -0.207 175.879 176.094 -0.013 0.000 1.024 74 V CA -0.727 61.569 62.300 -0.006 0.000 0.861 74 V CB 1.806 33.627 31.823 -0.003 0.000 0.985 74 V HN 0.503 nan 8.190 nan 0.000 0.436 75 V N 4.279 124.183 119.914 -0.017 0.000 2.368 75 V HA 0.232 4.356 4.120 0.006 0.000 0.266 75 V C 0.005 176.076 176.094 -0.039 0.000 1.045 75 V CA -0.331 61.947 62.300 -0.037 0.000 0.899 75 V CB 1.378 33.179 31.823 -0.038 0.000 1.006 75 V HN 0.959 nan 8.190 nan 0.000 0.470 76 D N 4.414 124.783 120.400 -0.052 0.000 2.225 76 D HA 0.181 4.825 4.640 0.006 0.000 0.248 76 D C 1.075 177.342 176.300 -0.055 0.000 1.096 76 D CA -0.171 53.806 54.000 -0.038 0.000 0.863 76 D CB 1.849 42.636 40.800 -0.021 0.000 1.156 76 D HN 0.182 nan 8.370 nan 0.000 0.450 77 K N 2.046 122.430 120.400 -0.025 0.000 1.980 77 K HA -0.165 4.159 4.320 0.006 0.000 0.223 77 K C 0.854 177.454 176.600 0.001 0.000 1.052 77 K CA 1.879 58.157 56.287 -0.015 0.000 0.974 77 K CB -1.127 31.376 32.500 0.005 0.000 0.734 77 K HN 0.729 nan 8.250 nan 0.000 0.447 78 S N -1.270 114.454 115.700 0.041 0.000 3.672 78 S HA -0.199 4.274 4.470 0.006 0.000 0.319 78 S C 0.291 174.970 174.600 0.132 0.000 1.151 78 S CA 1.049 59.317 58.200 0.113 0.000 0.911 78 S CB -2.242 61.079 63.200 0.202 0.000 0.939 78 S HN 0.904 nan 8.310 nan 0.000 0.524 79 D N 0.272 120.717 120.400 0.074 0.000 2.424 79 D HA 0.312 4.956 4.640 0.006 0.000 0.220 79 D C 0.118 176.443 176.300 0.041 0.000 1.150 79 D CA 0.182 54.217 54.000 0.059 0.000 0.831 79 D CB 0.081 40.903 40.800 0.038 0.000 0.981 79 D HN 0.711 nan 8.370 nan 0.000 0.500 80 E N 1.564 121.791 120.200 0.044 0.000 2.265 80 E HA 0.260 4.613 4.350 0.006 0.000 0.272 80 E C -2.267 174.350 176.600 0.029 0.000 1.067 80 E CA -1.639 54.781 56.400 0.033 0.000 0.900 80 E CB 0.783 30.503 29.700 0.033 0.000 1.017 80 E HN 0.131 nan 8.360 nan 0.000 0.431 81 P HA 0.008 nan 4.420 nan 0.000 0.267 81 P C -0.915 176.397 177.300 0.021 0.000 1.201 81 P CA 0.402 63.516 63.100 0.023 0.000 0.775 81 P CB 0.328 32.043 31.700 0.024 0.000 0.854 82 L N -0.924 120.310 121.223 0.020 0.000 2.568 82 L HA 0.667 5.010 4.340 0.006 0.000 0.257 82 L C -1.224 175.660 176.870 0.022 0.000 1.024 82 L CA -1.114 53.736 54.840 0.016 0.000 0.854 82 L CB 1.961 44.024 42.059 0.006 0.000 1.460 82 L HN -0.008 nan 8.230 nan 0.000 0.409 83 N N 2.016 120.729 118.700 0.021 0.000 2.421 83 N HA 0.765 5.509 4.740 0.006 0.000 0.285 83 N C -0.860 174.669 175.510 0.031 0.000 1.027 83 N CA -0.268 52.800 53.050 0.031 0.000 0.918 83 N CB 2.002 40.501 38.487 0.021 0.000 1.152 83 N HN 0.792 nan 8.380 nan 0.000 0.485 84 I N -1.905 118.699 120.570 0.057 0.000 3.145 84 I HA 0.593 4.766 4.170 0.006 0.000 0.313 84 I C -1.090 175.097 176.117 0.116 0.000 1.122 84 I CA -1.089 60.240 61.300 0.048 0.000 0.987 84 I CB 1.785 39.776 38.000 -0.016 0.000 1.236 84 I HN 0.081 nan 8.210 nan 0.000 0.453 85 L N 3.110 124.395 121.223 0.104 0.000 2.322 85 L HA 0.673 5.017 4.340 0.006 0.000 0.279 85 L C -0.790 176.173 176.870 0.155 0.000 1.036 85 L CA -1.103 53.823 54.840 0.144 0.000 0.807 85 L CB 1.889 44.012 42.059 0.107 0.000 1.226 85 L HN 0.376 nan 8.230 nan 0.000 0.433 86 V N 2.955 122.998 119.914 0.216 0.000 2.444 86 V HA 0.406 4.530 4.120 0.006 0.000 0.294 86 V C -0.103 176.038 176.094 0.078 0.000 1.022 86 V CA -0.636 61.725 62.300 0.102 0.000 0.850 86 V CB 1.781 33.553 31.823 -0.086 0.000 0.992 86 V HN 0.674 nan 8.190 nan 0.000 0.426 87 R N 3.871 124.384 120.500 0.021 0.000 2.254 87 R HA 0.388 4.732 4.340 0.006 0.000 0.318 87 R C 0.255 176.436 176.300 -0.198 0.000 1.031 87 R CA -0.425 55.616 56.100 -0.099 0.000 0.905 87 R CB 0.824 31.006 30.300 -0.196 0.000 1.050 87 R HN 0.941 nan 8.270 nan 0.000 0.456 88 N N 1.955 120.548 118.700 -0.178 0.000 2.418 88 N HA -0.052 4.692 4.740 0.006 0.000 0.283 88 N C 0.434 175.810 175.510 -0.224 0.000 1.267 88 N CA -0.414 52.518 53.050 -0.198 0.000 0.975 88 N CB 0.189 38.584 38.487 -0.154 0.000 1.167 88 N HN 0.512 nan 8.380 nan 0.000 0.581 89 N N -0.876 117.713 118.700 -0.185 0.000 2.289 89 N HA -0.099 4.645 4.740 0.006 0.000 0.184 89 N C 0.612 176.037 175.510 -0.141 0.000 1.016 89 N CA 1.166 54.120 53.050 -0.162 0.000 0.872 89 N CB 0.008 38.428 38.487 -0.111 0.000 0.973 89 N HN 0.534 nan 8.380 nan 0.000 0.433 90 K N -1.019 119.306 120.400 -0.124 0.000 2.487 90 K HA 0.141 4.465 4.320 0.006 0.000 0.192 90 K C 0.670 177.201 176.600 -0.116 0.000 1.027 90 K CA 0.550 56.776 56.287 -0.102 0.000 1.054 90 K CB 0.153 32.605 32.500 -0.079 0.000 0.824 90 K HN 0.308 nan 8.250 nan 0.000 0.510 91 G N 2.218 110.919 108.800 -0.164 0.000 2.136 91 G HA2 -0.269 3.695 3.960 0.006 0.000 0.242 91 G HA3 -0.269 3.695 3.960 0.006 0.000 0.242 91 G C -0.141 174.681 174.900 -0.130 0.000 0.989 91 G CA 0.066 45.059 45.100 -0.179 0.000 0.682 91 G HN 0.242 nan 8.290 nan 0.000 0.522 92 R N 0.925 121.357 120.500 -0.113 0.000 2.255 92 R HA 0.677 5.020 4.340 0.006 0.000 0.326 92 R C 0.160 176.420 176.300 -0.067 0.000 0.986 92 R CA -0.113 55.941 56.100 -0.078 0.000 0.847 92 R CB 0.762 31.021 30.300 -0.067 0.000 1.111 92 R HN 0.098 nan 8.270 nan 0.000 0.452 93 S N 1.708 117.384 115.700 -0.040 0.000 2.616 93 S HA 0.586 5.060 4.470 0.006 0.000 0.277 93 S C -0.622 173.973 174.600 -0.010 0.000 1.234 93 S CA -0.602 57.595 58.200 -0.004 0.000 1.028 93 S CB 1.526 64.740 63.200 0.023 0.000 0.988 93 S HN 0.662 nan 8.310 nan 0.000 0.522 94 S N 0.791 116.503 115.700 0.020 0.000 2.634 94 S HA 0.604 5.078 4.470 0.006 0.000 0.296 94 S C -0.464 174.061 174.600 -0.125 0.000 1.104 94 S CA -0.781 57.361 58.200 -0.097 0.000 0.920 94 S CB 1.795 64.877 63.200 -0.196 0.000 1.111 94 S HN 0.631 nan 8.310 nan 0.000 0.493 95 T N 2.355 116.741 114.554 -0.281 0.000 2.795 95 T HA 0.565 4.918 4.350 0.006 0.000 0.282 95 T C -1.453 173.000 174.700 -0.411 0.000 0.980 95 T CA -0.053 61.935 62.100 -0.186 0.000 1.012 95 T CB 0.109 68.910 68.868 -0.110 0.000 0.936 95 T HN 0.408 nan 8.240 nan 0.000 0.457 96 Y N 1.102 121.392 120.300 -0.016 0.000 2.425 96 Y HA 0.396 4.948 4.550 0.003 0.000 0.344 96 Y C 0.389 176.287 175.900 -0.003 0.000 0.969 96 Y CA -1.168 56.926 58.100 -0.010 0.000 1.052 96 Y CB 1.361 39.813 38.460 -0.013 0.000 1.215 96 Y HN 0.552 nan 8.280 nan 0.000 0.451 97 E N 3.428 123.707 120.200 0.131 0.000 2.259 97 E HA 0.589 4.943 4.350 0.006 0.000 0.281 97 E C -1.149 175.519 176.600 0.113 0.000 1.027 97 E CA -0.484 55.971 56.400 0.091 0.000 0.838 97 E CB 1.047 30.781 29.700 0.057 0.000 1.066 97 E HN 0.592 nan 8.360 nan 0.000 0.401 98 V N 1.154 121.114 119.914 0.076 0.000 3.202 98 V HA 0.688 4.811 4.120 0.006 0.000 0.306 98 V C -1.096 175.014 176.094 0.025 0.000 1.283 98 V CA -1.194 61.144 62.300 0.064 0.000 1.065 98 V CB 1.969 33.820 31.823 0.047 0.000 1.079 98 V HN 0.687 nan 8.190 nan 0.000 0.448 99 R N 0.729 121.232 120.500 0.005 0.000 2.599 99 R HA 0.607 4.951 4.340 0.006 0.000 0.295 99 R C 0.476 176.764 176.300 -0.020 0.000 0.963 99 R CA -0.860 55.239 56.100 -0.001 0.000 0.883 99 R CB 2.238 32.538 30.300 -0.001 0.000 1.171 99 R HN 0.752 nan 8.270 nan 0.000 0.450 100 L N 1.114 122.329 121.223 -0.015 0.000 2.447 100 L HA -0.156 4.188 4.340 0.006 0.000 0.225 100 L C 1.837 178.673 176.870 -0.058 0.000 1.148 100 L CA 1.508 56.281 54.840 -0.111 0.000 0.808 100 L CB -0.581 41.402 42.059 -0.126 0.000 0.928 100 L HN 0.824 nan 8.230 nan 0.000 0.448 101 T N -4.678 109.926 114.554 0.083 0.000 3.057 101 T HA 0.012 4.365 4.350 0.006 0.000 0.254 101 T C 0.912 175.619 174.700 0.010 0.000 1.094 101 T CA -0.178 62.001 62.100 0.131 0.000 1.088 101 T CB -0.019 68.925 68.868 0.126 0.000 0.934 101 T HN 0.271 nan 8.240 nan 0.000 0.497 102 Q N 2.729 122.498 119.800 -0.051 0.000 2.432 102 Q HA 0.328 4.672 4.340 0.006 0.000 0.264 102 Q C 0.426 176.403 176.000 -0.039 0.000 1.035 102 Q CA -0.093 55.645 55.803 -0.108 0.000 0.908 102 Q CB 0.567 29.212 28.738 -0.155 0.000 1.280 102 Q HN 0.548 nan 8.270 nan 0.000 0.455 103 T N -2.329 112.225 114.554 0.000 0.000 2.849 103 T HA 0.154 4.508 4.350 0.006 0.000 0.284 103 T C 1.241 175.985 174.700 0.073 0.000 1.004 103 T CA -0.911 61.215 62.100 0.044 0.000 1.021 103 T CB 0.763 69.669 68.868 0.064 0.000 1.013 103 T HN 0.334 nan 8.240 nan 0.000 0.527 104 V N 1.552 121.505 119.914 0.066 0.000 2.332 104 V HA -0.160 3.964 4.120 0.006 0.000 0.248 104 V C 3.048 179.168 176.094 0.043 0.000 1.055 104 V CA 2.330 64.656 62.300 0.043 0.000 1.038 104 V CB -1.610 30.240 31.823 0.045 0.000 0.651 104 V HN 1.088 nan 8.190 nan 0.000 0.450 105 A N -1.008 121.845 122.820 0.055 0.000 1.933 105 A HA -0.285 4.039 4.320 0.006 0.000 0.218 105 A C 2.252 179.871 177.584 0.058 0.000 1.175 105 A CA 1.913 53.972 52.037 0.038 0.000 0.628 105 A CB -0.834 18.189 19.000 0.038 0.000 0.814 105 A HN 0.713 nan 8.150 nan 0.000 0.444 106 H N -0.508 118.565 119.070 0.004 0.000 2.357 106 H HA -0.114 4.451 4.556 0.015 0.000 0.301 106 H C 2.002 177.333 175.328 0.004 0.000 1.082 106 H CA 1.871 57.925 56.048 0.010 0.000 1.342 106 H CB -0.183 29.586 29.762 0.012 0.000 1.389 106 H HN 0.360 nan 8.280 nan 0.000 0.511 107 L N 1.802 123.067 121.223 0.069 0.000 2.083 107 L HA -0.141 4.203 4.340 0.006 0.000 0.209 107 L C 2.298 179.120 176.870 -0.079 0.000 1.083 107 L CA 1.674 56.492 54.840 -0.038 0.000 0.752 107 L CB -0.544 41.488 42.059 -0.046 0.000 0.899 107 L HN 0.082 nan 8.230 nan 0.000 0.433 108 K N -0.875 119.523 120.400 -0.003 0.000 2.097 108 K HA -0.194 4.130 4.320 0.006 0.000 0.206 108 K C 2.066 178.733 176.600 0.111 0.000 1.049 108 K CA 1.716 58.065 56.287 0.102 0.000 0.933 108 K CB -0.173 32.323 32.500 -0.006 0.000 0.717 108 K HN 0.544 nan 8.250 nan 0.000 0.442 109 Q N 0.655 120.444 119.800 -0.017 0.000 2.084 109 Q HA -0.197 4.147 4.340 0.006 0.000 0.202 109 Q C 2.168 178.147 176.000 -0.035 0.000 0.978 109 Q CA 1.444 57.224 55.803 -0.039 0.000 0.844 109 Q CB -0.012 28.649 28.738 -0.130 0.000 0.898 109 Q HN 0.384 nan 8.270 nan 0.000 0.426 110 Q N -0.168 119.577 119.800 -0.093 0.000 2.046 110 Q HA -0.126 4.218 4.340 0.006 0.000 0.200 110 Q C 2.282 178.341 176.000 0.097 0.000 0.975 110 Q CA 1.493 57.301 55.803 0.009 0.000 0.836 110 Q CB -0.054 28.709 28.738 0.043 0.000 0.896 110 Q HN 0.218 nan 8.270 nan 0.000 0.428 111 V N 0.651 120.532 119.914 -0.055 0.000 2.392 111 V HA -0.275 3.849 4.120 0.006 0.000 0.249 111 V C 2.371 178.440 176.094 -0.040 0.000 1.059 111 V CA 1.947 64.183 62.300 -0.106 0.000 1.051 111 V CB -0.677 30.982 31.823 -0.273 0.000 0.658 111 V HN 0.363 nan 8.190 nan 0.000 0.455 112 S N 0.496 116.253 115.700 0.094 0.000 2.368 112 S HA -0.118 4.356 4.470 0.006 0.000 0.225 112 S C 2.083 176.721 174.600 0.064 0.000 1.030 112 S CA 1.732 60.015 58.200 0.138 0.000 0.999 112 S CB -0.586 62.760 63.200 0.244 0.000 0.844 112 S HN 0.627 nan 8.310 nan 0.000 0.459 113 G N 1.185 110.020 108.800 0.058 0.000 2.408 113 G HA2 -0.093 3.871 3.960 0.006 0.000 0.217 113 G HA3 -0.093 3.871 3.960 0.006 0.000 0.217 113 G C 1.456 176.375 174.900 0.031 0.000 1.150 113 G CA 0.871 45.995 45.100 0.040 0.000 0.776 113 G HN 0.532 nan 8.290 nan 0.000 0.542 114 L N -0.525 120.729 121.223 0.053 0.000 2.131 114 L HA 0.172 4.516 4.340 0.006 0.000 0.206 114 L C 2.444 179.311 176.870 -0.005 0.000 1.087 114 L CA 1.036 55.894 54.840 0.030 0.000 0.767 114 L CB 0.021 42.126 42.059 0.076 0.000 0.917 114 L HN 0.035 nan 8.230 nan 0.000 0.441 115 E N 0.135 120.319 120.200 -0.027 0.000 2.340 115 E HA 0.095 4.449 4.350 0.006 0.000 0.194 115 E C 1.350 177.918 176.600 -0.053 0.000 0.996 115 E CA 0.790 57.145 56.400 -0.074 0.000 0.869 115 E CB 0.230 29.823 29.700 -0.179 0.000 0.835 115 E HN 0.539 nan 8.360 nan 0.000 0.493 116 G N 1.230 110.016 108.800 -0.024 0.000 2.182 116 G HA2 -0.239 3.725 3.960 0.006 0.000 0.248 116 G HA3 -0.239 3.725 3.960 0.006 0.000 0.248 116 G C 0.018 174.926 174.900 0.013 0.000 1.042 116 G CA 0.443 45.542 45.100 -0.001 0.000 0.775 116 G HN 0.119 nan 8.290 nan 0.000 0.501 117 V N 1.403 121.332 119.914 0.026 0.000 2.487 117 V HA 0.494 4.617 4.120 0.006 0.000 0.298 117 V C 0.665 176.901 176.094 0.238 0.000 1.028 117 V CA -0.660 61.700 62.300 0.099 0.000 0.860 117 V CB 1.789 33.645 31.823 0.054 0.000 0.991 117 V HN 0.657 nan 8.190 nan 0.000 0.427 118 Q N 2.055 121.968 119.800 0.189 0.000 2.392 118 Q HA 0.120 4.463 4.340 0.006 0.000 0.262 118 Q C 0.403 176.505 176.000 0.171 0.000 1.003 118 Q CA -0.073 55.825 55.803 0.158 0.000 0.888 118 Q CB 0.589 29.373 28.738 0.078 0.000 1.260 118 Q HN 0.816 nan 8.270 nan 0.000 0.435 119 D N 1.444 121.864 120.400 0.034 0.000 2.351 119 D HA -0.209 4.435 4.640 0.006 0.000 0.216 119 D C 0.621 176.686 176.300 -0.392 0.000 0.968 119 D CA 1.222 55.045 54.000 -0.295 0.000 0.899 119 D CB -0.176 40.507 40.800 -0.195 0.000 0.907 119 D HN 0.746 nan 8.370 nan 0.000 0.514 120 D N 0.055 120.364 120.400 -0.152 0.000 2.340 120 D HA -0.030 4.614 4.640 0.006 0.000 0.217 120 D C 1.234 177.507 176.300 -0.044 0.000 1.081 120 D CA -0.150 53.785 54.000 -0.109 0.000 0.842 120 D CB -0.289 40.479 40.800 -0.052 0.000 0.934 120 D HN 0.314 nan 8.370 nan 0.000 0.511 121 L N -0.252 120.971 121.223 -0.001 0.000 2.906 121 L HA 0.311 4.655 4.340 0.006 0.000 0.255 121 L C -0.515 176.517 176.870 0.269 0.000 1.166 121 L CA -0.379 54.539 54.840 0.130 0.000 0.977 121 L CB 0.069 42.222 42.059 0.156 0.000 1.313 121 L HN -0.024 nan 8.230 nan 0.000 0.549 122 F N -1.558 118.455 119.950 0.105 0.000 2.668 122 F HA 0.702 5.232 4.527 0.004 0.000 0.309 122 F C -1.541 174.389 175.800 0.217 0.000 1.117 122 F CA -1.380 56.694 58.000 0.122 0.000 0.951 122 F CB 0.950 39.956 39.000 0.010 0.000 1.323 122 F HN -0.079 nan 8.300 nan 0.000 0.451 123 W N 2.432 123.817 121.300 0.141 0.000 2.950 123 W HA 0.819 5.482 4.660 0.005 0.000 0.340 123 W C -2.370 174.242 176.519 0.155 0.000 1.139 123 W CA -1.841 55.532 57.345 0.047 0.000 1.188 123 W CB 0.837 30.295 29.460 -0.003 0.000 1.426 123 W HN 0.729 nan 8.180 nan 0.000 0.531 124 L N 2.744 124.059 121.223 0.154 0.000 2.331 124 L HA 0.701 5.045 4.340 0.006 0.000 0.275 124 L C 0.471 177.325 176.870 -0.028 0.000 1.022 124 L CA -0.604 54.237 54.840 0.001 0.000 0.812 124 L CB 2.000 44.076 42.059 0.028 0.000 1.257 124 L HN 0.527 nan 8.230 nan 0.000 0.435 125 T N -1.353 113.146 114.554 -0.092 0.000 2.900 125 T HA 0.652 5.006 4.350 0.006 0.000 0.295 125 T C -1.031 173.664 174.700 -0.007 0.000 1.044 125 T CA -0.618 61.445 62.100 -0.061 0.000 0.995 125 T CB 2.232 71.020 68.868 -0.133 0.000 1.072 125 T HN 0.299 nan 8.240 nan 0.000 0.473 126 F N 1.669 121.501 119.950 -0.196 0.000 2.562 126 F HA 0.454 4.987 4.527 0.010 0.000 0.319 126 F C 0.299 176.017 175.800 -0.136 0.000 1.154 126 F CA -1.121 56.771 58.000 -0.181 0.000 0.931 126 F CB 1.280 40.189 39.000 -0.153 0.000 1.198 126 F HN 0.965 nan 8.300 nan 0.000 0.444 127 E N 4.077 123.837 120.200 -0.733 0.000 2.238 127 E HA -0.235 4.119 4.350 0.006 0.000 0.219 127 E C 1.075 177.500 176.600 -0.292 0.000 1.275 127 E CA 0.933 56.975 56.400 -0.596 0.000 0.714 127 E CB -1.365 27.869 29.700 -0.777 0.000 1.154 127 E HN 1.311 nan 8.360 nan 0.000 0.363 128 G N 0.041 108.712 108.800 -0.216 0.000 2.159 128 G HA2 -0.360 3.604 3.960 0.006 0.000 0.256 128 G HA3 -0.360 3.604 3.960 0.006 0.000 0.256 128 G C 0.080 174.980 174.900 0.000 0.000 0.977 128 G CA 0.726 45.771 45.100 -0.091 0.000 0.652 128 G HN 0.276 nan 8.290 nan 0.000 0.531 129 K N 1.036 121.444 120.400 0.013 0.000 2.274 129 K HA 0.503 4.827 4.320 0.006 0.000 0.262 129 K C -2.704 173.956 176.600 0.099 0.000 0.961 129 K CA -2.156 54.189 56.287 0.097 0.000 0.833 129 K CB 2.230 34.834 32.500 0.174 0.000 1.102 129 K HN -0.030 nan 8.250 nan 0.000 0.436 130 P HA 0.053 nan 4.420 nan 0.000 0.271 130 P C -0.778 176.552 177.300 0.050 0.000 1.216 130 P CA -0.111 63.137 63.100 0.246 0.000 0.771 130 P CB 0.505 32.365 31.700 0.267 0.000 0.864 131 L N 3.031 124.213 121.223 -0.067 0.000 2.290 131 L HA 0.275 4.619 4.340 0.006 0.000 0.284 131 L C 0.873 177.743 176.870 -0.000 0.000 1.078 131 L CA -0.230 54.426 54.840 -0.307 0.000 0.815 131 L CB 0.288 42.095 42.059 -0.419 0.000 1.162 131 L HN 0.291 nan 8.230 nan 0.000 0.435 132 E N 2.160 122.451 120.200 0.152 0.000 2.229 132 E HA 0.028 4.382 4.350 0.006 0.000 0.283 132 E C -0.072 176.598 176.600 0.116 0.000 1.030 132 E CA -0.644 55.843 56.400 0.144 0.000 0.836 132 E CB 1.422 31.227 29.700 0.174 0.000 1.068 132 E HN 0.496 nan 8.360 nan 0.000 0.401 133 D N 2.260 122.698 120.400 0.064 0.000 2.172 133 D HA -0.240 4.404 4.640 0.006 0.000 0.196 133 D C 1.794 178.131 176.300 0.062 0.000 0.999 133 D CA 1.373 55.399 54.000 0.045 0.000 0.856 133 D CB 0.102 40.911 40.800 0.015 0.000 0.934 133 D HN 0.522 nan 8.370 nan 0.000 0.453 134 Q N 0.319 120.161 119.800 0.070 0.000 2.425 134 Q HA 0.010 4.354 4.340 0.006 0.000 0.204 134 Q C 0.709 176.758 176.000 0.082 0.000 0.933 134 Q CA 0.132 55.977 55.803 0.070 0.000 0.939 134 Q CB -0.087 28.689 28.738 0.063 0.000 1.044 134 Q HN 0.289 nan 8.270 nan 0.000 0.513 135 L N 2.523 123.806 121.223 0.099 0.000 2.379 135 L HA 0.446 4.790 4.340 0.006 0.000 0.269 135 L C -2.244 174.642 176.870 0.027 0.000 1.084 135 L CA -2.367 52.515 54.840 0.070 0.000 0.802 135 L CB 1.046 43.162 42.059 0.096 0.000 1.175 135 L HN -0.088 nan 8.230 nan 0.000 0.448 136 P HA 0.120 nan 4.420 nan 0.000 0.275 136 P C 0.701 177.911 177.300 -0.149 0.000 1.228 136 P CA -0.346 62.665 63.100 -0.149 0.000 0.786 136 P CB 0.683 32.236 31.700 -0.245 0.000 0.927 137 L N 1.594 122.740 121.223 -0.127 0.000 2.127 137 L HA -0.159 4.184 4.340 0.006 0.000 0.211 137 L C 2.518 179.205 176.870 -0.305 0.000 1.089 137 L CA 1.998 56.777 54.840 -0.100 0.000 0.757 137 L CB -1.294 40.686 42.059 -0.131 0.000 0.899 137 L HN 0.587 nan 8.230 nan 0.000 0.434 138 G N -0.367 107.967 108.800 -0.777 0.000 2.448 138 G HA2 -0.293 3.671 3.960 0.006 0.000 0.219 138 G HA3 -0.293 3.671 3.960 0.006 0.000 0.219 138 G C 1.415 175.701 174.900 -1.024 0.000 1.127 138 G CA 0.585 44.812 45.100 -1.455 0.000 0.766 138 G HN 0.330 nan 8.290 nan 0.000 0.552 139 E N -0.507 119.262 120.200 -0.719 0.000 2.409 139 E HA -0.026 4.328 4.350 0.006 0.000 0.198 139 E C 1.267 177.560 176.600 -0.511 0.000 1.024 139 E CA 0.583 56.704 56.400 -0.465 0.000 0.861 139 E CB -0.194 29.197 29.700 -0.516 0.000 0.788 139 E HN 0.697 nan 8.360 nan 0.000 0.521 140 Y N -1.835 118.395 120.300 -0.117 0.000 2.444 140 Y HA 0.297 4.850 4.550 0.004 0.000 0.249 140 Y C 1.376 177.337 175.900 0.102 0.000 1.134 140 Y CA 0.099 58.217 58.100 0.029 0.000 1.261 140 Y CB 1.148 39.636 38.460 0.046 0.000 1.143 140 Y HN 0.066 nan 8.280 nan 0.000 0.523 141 G N 1.395 110.232 108.800 0.061 0.000 2.225 141 G HA2 -0.283 3.681 3.960 0.006 0.000 0.264 141 G HA3 -0.283 3.681 3.960 0.006 0.000 0.264 141 G C -0.144 174.801 174.900 0.075 0.000 1.060 141 G CA -0.220 44.933 45.100 0.089 0.000 0.833 141 G HN 0.241 nan 8.290 nan 0.000 0.498 142 L N -0.636 120.487 121.223 -0.166 0.000 2.461 142 L HA 0.460 4.804 4.340 0.006 0.000 0.272 142 L C 0.995 177.777 176.870 -0.146 0.000 1.197 142 L CA 0.314 54.927 54.840 -0.379 0.000 0.836 142 L CB 0.632 42.395 42.059 -0.493 0.000 1.105 142 L HN 0.197 nan 8.230 nan 0.000 0.477 143 K N 2.499 122.843 120.400 -0.093 0.000 2.433 143 K HA 0.492 4.816 4.320 0.006 0.000 0.252 143 K C -2.564 174.026 176.600 -0.016 0.000 1.015 143 K CA -1.995 54.284 56.287 -0.014 0.000 0.860 143 K CB 1.480 34.009 32.500 0.048 0.000 1.359 143 K HN 0.192 nan 8.250 nan 0.000 0.452 144 P HA 0.002 nan 4.420 nan 0.000 0.261 144 P C -0.159 177.156 177.300 0.023 0.000 1.183 144 P CA 0.569 63.676 63.100 0.011 0.000 0.761 144 P CB 0.206 31.916 31.700 0.017 0.000 0.785 145 L N 0.024 121.261 121.223 0.025 0.000 4.429 145 L HA -0.250 4.094 4.340 0.006 0.000 0.422 145 L C 0.256 177.163 176.870 0.062 0.000 1.149 145 L CA 0.205 55.069 54.840 0.040 0.000 0.972 145 L CB -2.262 39.820 42.059 0.039 0.000 2.059 145 L HN 0.359 nan 8.230 nan 0.000 0.870 146 S N -0.047 115.684 115.700 0.052 0.000 2.560 146 S HA 0.213 4.686 4.470 0.006 0.000 0.284 146 S C 0.759 175.430 174.600 0.118 0.000 1.327 146 S CA 0.194 58.461 58.200 0.110 0.000 1.055 146 S CB 1.012 64.192 63.200 -0.033 0.000 0.868 146 S HN 0.207 nan 8.310 nan 0.000 0.506 147 T N 3.539 118.225 114.554 0.220 0.000 2.743 147 T HA 0.392 4.745 4.350 0.006 0.000 0.292 147 T C -0.128 174.736 174.700 0.274 0.000 0.972 147 T CA -0.458 61.770 62.100 0.214 0.000 0.967 147 T CB 0.681 69.686 68.868 0.230 0.000 0.926 147 T HN 0.299 nan 8.240 nan 0.000 0.459 148 V N 4.340 124.375 119.914 0.201 0.000 2.617 148 V HA 0.465 4.588 4.120 0.006 0.000 0.298 148 V C -0.369 175.927 176.094 0.336 0.000 1.048 148 V CA -0.848 61.568 62.300 0.192 0.000 0.964 148 V CB 0.984 32.819 31.823 0.020 0.000 1.004 148 V HN 0.660 nan 8.190 nan 0.000 0.466 149 F N 3.717 123.633 119.950 -0.056 0.000 2.408 149 F HA 0.483 5.013 4.527 0.005 0.000 0.344 149 F C 0.380 176.069 175.800 -0.186 0.000 1.112 149 F CA -1.250 56.674 58.000 -0.126 0.000 1.096 149 F CB 1.375 40.278 39.000 -0.161 0.000 1.129 149 F HN 0.330 nan 8.300 nan 0.000 0.486 150 M N 5.578 125.131 119.600 -0.077 0.000 2.077 150 M HA 0.306 4.790 4.480 0.006 0.000 0.348 150 M C -0.930 175.242 176.300 -0.213 0.000 1.252 150 M CA -0.176 55.028 55.300 -0.160 0.000 1.096 150 M CB -0.031 32.404 32.600 -0.276 0.000 1.568 150 M HN 0.409 nan 8.290 nan 0.000 0.456 151 N N 6.798 125.321 118.700 -0.295 0.000 2.425 151 N HA 0.359 5.103 4.740 0.006 0.000 0.268 151 N C -1.000 174.440 175.510 -0.117 0.000 0.991 151 N CA -0.318 52.488 53.050 -0.407 0.000 0.931 151 N CB 1.742 39.557 38.487 -1.119 0.000 1.130 151 N HN 0.717 nan 8.380 nan 0.000 0.493 152 L N 1.692 122.913 121.223 -0.003 0.000 2.349 152 L HA 0.303 4.647 4.340 0.006 0.000 0.275 152 L C 1.115 178.101 176.870 0.193 0.000 1.115 152 L CA -0.446 54.463 54.840 0.115 0.000 0.820 152 L CB 0.788 42.878 42.059 0.051 0.000 1.135 152 L HN 0.316 nan 8.230 nan 0.000 0.445 153 R N 4.198 124.834 120.500 0.227 0.000 2.216 153 R HA 0.465 4.809 4.340 0.006 0.000 0.332 153 R C -1.223 175.148 176.300 0.117 0.000 1.056 153 R CA -0.425 55.787 56.100 0.186 0.000 0.901 153 R CB 0.427 30.827 30.300 0.167 0.000 1.039 153 R HN 0.568 nan 8.270 nan 0.000 0.456 154 L N 5.825 127.104 121.223 0.094 0.000 2.296 154 L HA 0.549 4.893 4.340 0.006 0.000 0.286 154 L C 0.136 177.036 176.870 0.050 0.000 1.023 154 L CA -0.753 54.125 54.840 0.064 0.000 0.812 154 L CB 1.623 43.714 42.059 0.054 0.000 1.223 154 L HN 0.628 nan 8.230 nan 0.000 0.421 155 R N 1.816 122.340 120.500 0.040 0.000 2.803 155 R HA 0.901 5.245 4.340 0.006 0.000 0.276 155 R C -0.259 176.055 176.300 0.024 0.000 0.978 155 R CA -0.860 55.258 56.100 0.030 0.000 0.939 155 R CB 2.364 32.681 30.300 0.027 0.000 1.179 155 R HN 0.776 nan 8.270 nan 0.000 0.472 156 G N 0.000 108.811 108.800 0.019 0.000 5.446 156 G HA2 0.000 3.964 3.960 0.006 0.000 0.244 156 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 156 G CA 0.000 45.109 45.100 0.015 0.000 0.502 156 G HN 0.000 nan 8.290 nan 0.000 0.925