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 1vey_1_A DATA FIRST_RESID 1 DATA SEQUENCE SVRKILRMGD PILRKISEPV TEDEIQTKEF KKLIRDMFDT MRHAEGVGLA DATA SEQUENCE APQIGILKQI VVVGSEDNER YPGTPDVPER IILNPVITPL TKDTSGFWEG DATA SEQUENCE CLSVPGMRGY VERPNQIRMQ WMDEKGNQFD ETIDGYKAIV YQHECDHLQG DATA SEQUENCE ILYVDRLKDT KLFGFNETLD S 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.580 174.600 -0.033 0.000 1.055 1 S CA 0.000 58.184 58.200 -0.026 0.000 1.107 1 S CB 0.000 63.182 63.200 -0.030 0.000 0.593 2 V N 2.519 122.395 119.914 -0.064 0.000 2.383 2 V HA 0.465 4.585 4.120 0.000 0.000 0.275 2 V C 0.202 176.263 176.094 -0.056 0.000 1.036 2 V CA -0.496 61.761 62.300 -0.072 0.000 0.889 2 V CB 0.909 32.633 31.823 -0.166 0.000 0.985 2 V HN 0.596 nan 8.190 nan 0.000 0.459 3 R N 3.101 123.580 120.500 -0.034 0.000 2.500 3 R HA 0.368 4.708 4.340 0.000 0.000 0.277 3 R C 0.072 176.362 176.300 -0.017 0.000 1.026 3 R CA -0.847 55.238 56.100 -0.026 0.000 1.058 3 R CB 1.266 31.550 30.300 -0.026 0.000 1.078 3 R HN 0.648 nan 8.270 nan 0.000 0.509 4 K N 2.811 123.204 120.400 -0.012 0.000 2.379 4 K HA 0.106 4.427 4.320 0.000 0.000 0.284 4 K C -0.278 176.323 176.600 0.002 0.000 1.044 4 K CA -0.078 56.209 56.287 -0.000 0.000 0.974 4 K CB 0.325 32.826 32.500 0.001 0.000 0.962 4 K HN 0.466 nan 8.250 nan 0.000 0.474 5 I N 6.684 127.262 120.570 0.013 0.000 2.379 5 I HA 0.044 4.214 4.170 0.000 0.000 0.290 5 I C 0.356 176.482 176.117 0.016 0.000 1.063 5 I CA -0.550 60.755 61.300 0.009 0.000 1.351 5 I CB 0.591 38.605 38.000 0.024 0.000 1.410 5 I HN 0.498 nan 8.210 nan 0.000 0.505 6 L N 7.400 128.626 121.223 0.005 0.000 2.490 6 L HA 0.217 4.557 4.340 0.000 0.000 0.274 6 L C 0.600 177.489 176.870 0.033 0.000 1.201 6 L CA -0.011 54.838 54.840 0.015 0.000 0.869 6 L CB -0.098 41.965 42.059 0.007 0.000 1.123 6 L HN 0.573 nan 8.230 nan 0.000 0.484 7 R N 2.838 123.363 120.500 0.042 0.000 2.598 7 R HA 0.396 4.736 4.340 0.000 0.000 0.279 7 R C -0.179 176.154 176.300 0.054 0.000 0.984 7 R CA -1.057 55.078 56.100 0.058 0.000 0.999 7 R CB 1.643 31.979 30.300 0.060 0.000 1.114 7 R HN 0.603 nan 8.270 nan 0.000 0.493 8 M N 1.891 121.529 119.600 0.063 0.000 2.408 8 M HA -0.051 4.429 4.480 0.000 0.000 0.363 8 M C 0.386 176.707 176.300 0.035 0.000 1.636 8 M CA 1.812 57.139 55.300 0.045 0.000 1.029 8 M CB -0.028 32.592 32.600 0.034 0.000 2.068 8 M HN 0.999 nan 8.290 nan 0.000 0.466 9 G N 3.268 112.084 108.800 0.026 0.000 3.110 9 G HA2 -0.166 3.794 3.960 0.000 0.000 0.205 9 G HA3 -0.166 3.794 3.960 0.000 0.000 0.205 9 G C -0.310 174.602 174.900 0.019 0.000 1.019 9 G CA -0.143 44.970 45.100 0.022 0.000 0.826 9 G HN 0.685 nan 8.290 nan 0.000 0.481 10 D N 2.358 122.772 120.400 0.022 0.000 2.351 10 D HA 0.299 4.939 4.640 0.000 0.000 0.251 10 D C -0.488 175.821 176.300 0.016 0.000 1.137 10 D CA -1.122 52.889 54.000 0.018 0.000 0.879 10 D CB 2.140 42.952 40.800 0.020 0.000 1.181 10 D HN 0.171 nan 8.370 nan 0.000 0.448 11 P HA -0.118 nan 4.420 nan 0.000 0.225 11 P C 1.689 178.995 177.300 0.010 0.000 1.148 11 P CA 0.225 63.330 63.100 0.008 0.000 0.779 11 P CB 0.478 32.182 31.700 0.006 0.000 0.780 12 I N 0.197 120.774 120.570 0.012 0.000 2.179 12 I HA -0.174 3.996 4.170 0.000 0.000 0.242 12 I C 2.464 178.593 176.117 0.020 0.000 1.088 12 I CA 1.082 62.390 61.300 0.013 0.000 1.357 12 I CB -1.588 36.418 38.000 0.010 0.000 1.051 12 I HN -0.025 nan 8.210 nan 0.000 0.409 13 L N 0.267 121.507 121.223 0.028 0.000 2.551 13 L HA -0.160 4.180 4.340 0.000 0.000 0.230 13 L C 2.013 178.909 176.870 0.043 0.000 1.163 13 L CA 0.740 55.612 54.840 0.054 0.000 0.826 13 L CB -0.392 41.709 42.059 0.071 0.000 0.943 13 L HN 0.225 nan 8.230 nan 0.000 0.452 14 R N -0.682 119.829 120.500 0.018 0.000 2.404 14 R HA 0.222 4.562 4.340 0.000 0.000 0.237 14 R C 0.260 176.560 176.300 0.000 0.000 0.907 14 R CA 0.055 56.156 56.100 0.002 0.000 1.063 14 R CB 0.249 30.545 30.300 -0.007 0.000 1.134 14 R HN 0.270 nan 8.270 nan 0.000 0.529 15 K N 0.904 121.308 120.400 0.007 0.000 2.154 15 K HA 0.322 4.642 4.320 0.000 0.000 0.264 15 K C 0.195 176.799 176.600 0.007 0.000 1.008 15 K CA -0.461 55.829 56.287 0.005 0.000 0.937 15 K CB 1.434 33.938 32.500 0.007 0.000 1.002 15 K HN -0.116 nan 8.250 nan 0.000 0.469 16 I N 1.871 122.443 120.570 0.004 0.000 2.441 16 I HA -0.025 4.145 4.170 0.000 0.000 0.287 16 I C -0.117 176.006 176.117 0.009 0.000 1.049 16 I CA 0.217 61.519 61.300 0.004 0.000 1.381 16 I CB 1.073 39.074 38.000 0.001 0.000 1.409 16 I HN 0.549 nan 8.210 nan 0.000 0.523 17 S N 6.693 122.400 115.700 0.013 0.000 2.499 17 S HA 0.205 4.676 4.470 0.000 0.000 0.279 17 S C -0.285 174.325 174.600 0.016 0.000 1.219 17 S CA -0.835 57.374 58.200 0.016 0.000 1.062 17 S CB 0.838 64.050 63.200 0.020 0.000 0.978 17 S HN 0.576 nan 8.310 nan 0.000 0.489 18 E N 2.552 122.763 120.200 0.017 0.000 2.280 18 E HA 0.425 4.775 4.350 0.000 0.000 0.264 18 E C -2.880 173.734 176.600 0.022 0.000 1.064 18 E CA -2.345 54.065 56.400 0.017 0.000 0.900 18 E CB -0.205 29.503 29.700 0.014 0.000 1.123 18 E HN 0.177 nan 8.360 nan 0.000 0.418 19 P HA -0.048 nan 4.420 nan 0.000 0.270 19 P C -0.800 176.512 177.300 0.020 0.000 1.227 19 P CA -0.159 62.954 63.100 0.022 0.000 0.788 19 P CB 0.463 32.171 31.700 0.015 0.000 0.926 20 V N 0.547 120.471 119.914 0.017 0.000 2.547 20 V HA 0.390 4.510 4.120 0.000 0.000 0.299 20 V C 0.533 176.599 176.094 -0.045 0.000 1.040 20 V CA -0.469 61.827 62.300 -0.008 0.000 0.913 20 V CB 1.334 33.158 31.823 0.000 0.000 0.992 20 V HN 0.652 nan 8.190 nan 0.000 0.449 21 T N 0.273 114.785 114.554 -0.071 0.000 2.909 21 T HA 0.473 4.823 4.350 0.000 0.000 0.289 21 T C 1.188 175.818 174.700 -0.117 0.000 1.005 21 T CA 0.165 62.221 62.100 -0.073 0.000 1.084 21 T CB 1.525 70.359 68.868 -0.056 0.000 0.975 21 T HN 0.893 nan 8.240 nan 0.000 0.509 22 E N 1.573 121.720 120.200 -0.088 0.000 2.333 22 E HA -0.167 4.183 4.350 0.000 0.000 0.200 22 E C 1.305 177.838 176.600 -0.112 0.000 1.010 22 E CA 1.867 58.209 56.400 -0.095 0.000 0.841 22 E CB -1.124 28.541 29.700 -0.059 0.000 0.757 22 E HN 0.922 nan 8.360 nan 0.000 0.508 23 D N 0.014 120.354 120.400 -0.099 0.000 2.103 23 D HA -0.063 4.577 4.640 0.000 0.000 0.199 23 D C 1.981 178.204 176.300 -0.129 0.000 0.978 23 D CA 1.182 55.129 54.000 -0.088 0.000 0.829 23 D CB -0.134 40.631 40.800 -0.057 0.000 0.981 23 D HN 0.633 nan 8.370 nan 0.000 0.464 24 E N 0.625 120.719 120.200 -0.177 0.000 2.070 24 E HA -0.174 4.176 4.350 0.000 0.000 0.197 24 E C 2.390 178.682 176.600 -0.514 0.000 1.004 24 E CA 1.108 57.358 56.400 -0.249 0.000 0.805 24 E CB -0.426 29.130 29.700 -0.239 0.000 0.744 24 E HN 0.490 nan 8.360 nan 0.000 0.451 25 I N -0.688 119.392 120.570 -0.817 0.000 2.399 25 I HA -0.270 3.900 4.170 0.000 0.000 0.254 25 I C 2.182 178.126 176.117 -0.290 0.000 1.146 25 I CA 1.429 62.077 61.300 -1.087 0.000 1.412 25 I CB -0.257 37.377 38.000 -0.611 0.000 1.076 25 I HN -0.022 nan 8.210 nan 0.000 0.432 26 Q N 1.677 121.378 119.800 -0.166 0.000 2.360 26 Q HA 0.261 4.601 4.340 0.000 0.000 0.202 26 Q C 0.977 176.983 176.000 0.011 0.000 0.915 26 Q CA 0.819 56.602 55.803 -0.033 0.000 0.943 26 Q CB -0.118 28.597 28.738 -0.038 0.000 1.064 26 Q HN 0.724 nan 8.270 nan 0.000 0.511 27 T N -0.698 113.860 114.554 0.006 0.000 2.813 27 T HA 0.138 4.488 4.350 0.000 0.000 0.297 27 T C 0.873 175.650 174.700 0.129 0.000 1.036 27 T CA -0.334 61.803 62.100 0.062 0.000 1.044 27 T CB 0.489 69.395 68.868 0.063 0.000 0.993 27 T HN -0.100 nan 8.240 nan 0.000 0.535 28 K N 0.962 121.421 120.400 0.099 0.000 2.067 28 K HA 0.006 4.326 4.320 0.000 0.000 0.203 28 K C 2.146 178.806 176.600 0.101 0.000 1.048 28 K CA 1.195 57.536 56.287 0.091 0.000 0.954 28 K CB -0.396 32.138 32.500 0.056 0.000 0.737 28 K HN 0.753 nan 8.250 nan 0.000 0.444 29 E N 0.713 120.973 120.200 0.099 0.000 2.204 29 E HA -0.124 4.227 4.350 0.000 0.000 0.195 29 E C 1.691 178.356 176.600 0.108 0.000 0.990 29 E CA 0.656 57.106 56.400 0.083 0.000 0.821 29 E CB -0.359 29.384 29.700 0.071 0.000 0.750 29 E HN 0.239 nan 8.360 nan 0.000 0.477 30 F N 1.716 121.676 119.950 0.018 0.000 2.075 30 F HA -0.206 4.321 4.527 0.000 0.000 0.297 30 F C 2.430 178.249 175.800 0.031 0.000 1.113 30 F CA 2.377 60.390 58.000 0.022 0.000 1.218 30 F CB -0.514 38.499 39.000 0.022 0.000 0.984 30 F HN -0.002 nan 8.300 nan 0.000 0.472 31 K N 0.729 121.196 120.400 0.111 0.000 2.152 31 K HA -0.124 4.197 4.320 0.000 0.000 0.206 31 K C 2.111 178.668 176.600 -0.071 0.000 1.048 31 K CA 2.150 58.439 56.287 0.003 0.000 0.933 31 K CB -1.869 30.696 32.500 0.110 0.000 0.721 31 K HN 0.538 nan 8.250 nan 0.000 0.447 32 K N 0.397 120.777 120.400 -0.034 0.000 2.288 32 K HA 0.254 4.574 4.320 0.000 0.000 0.201 32 K C 2.162 178.722 176.600 -0.067 0.000 1.048 32 K CA 1.400 57.668 56.287 -0.032 0.000 0.956 32 K CB -0.600 31.898 32.500 -0.004 0.000 0.746 32 K HN 0.422 nan 8.250 nan 0.000 0.461 33 L N 0.377 121.520 121.223 -0.134 0.000 2.049 33 L HA 0.056 4.396 4.340 0.000 0.000 0.203 33 L C 2.164 178.930 176.870 -0.173 0.000 1.074 33 L CA 1.306 56.053 54.840 -0.155 0.000 0.749 33 L CB -0.208 41.733 42.059 -0.196 0.000 0.907 33 L HN 0.275 nan 8.230 nan 0.000 0.439 34 I N 0.745 121.144 120.570 -0.284 0.000 2.315 34 I HA -0.307 3.863 4.170 0.000 0.000 0.251 34 I C 3.043 179.207 176.117 0.079 0.000 1.125 34 I CA 1.770 62.987 61.300 -0.138 0.000 1.392 34 I CB -2.044 35.849 38.000 -0.179 0.000 1.065 34 I HN 0.425 nan 8.210 nan 0.000 0.424 35 R N 1.061 121.570 120.500 0.014 0.000 2.075 35 R HA -0.187 4.153 4.340 0.000 0.000 0.230 35 R C 1.964 178.305 176.300 0.069 0.000 1.140 35 R CA 1.990 58.121 56.100 0.051 0.000 0.928 35 R CB -1.582 28.720 30.300 0.004 0.000 0.834 35 R HN 0.373 nan 8.270 nan 0.000 0.429 36 D N 0.573 120.981 120.400 0.013 0.000 2.108 36 D HA -0.188 4.452 4.640 0.000 0.000 0.190 36 D C 2.173 178.477 176.300 0.007 0.000 0.995 36 D CA 1.995 55.997 54.000 0.003 0.000 0.834 36 D CB -0.375 40.410 40.800 -0.024 0.000 0.967 36 D HN 0.465 nan 8.370 nan 0.000 0.446 37 M N -0.424 119.156 119.600 -0.033 0.000 2.113 37 M HA -0.255 4.225 4.480 0.000 0.000 0.255 37 M C 2.376 178.615 176.300 -0.101 0.000 1.073 37 M CA 1.605 56.848 55.300 -0.096 0.000 1.091 37 M CB -0.564 31.934 32.600 -0.170 0.000 1.309 37 M HN 0.004 nan 8.290 nan 0.000 0.407 38 F N 0.538 120.462 119.950 -0.044 0.000 2.102 38 F HA -0.255 4.273 4.527 0.000 0.000 0.298 38 F C 2.685 178.482 175.800 -0.005 0.000 1.105 38 F CA 2.145 60.131 58.000 -0.023 0.000 1.239 38 F CB -0.862 38.123 39.000 -0.026 0.000 0.991 38 F HN 0.270 nan 8.300 nan 0.000 0.474 39 D N -1.094 119.419 120.400 0.188 0.000 2.133 39 D HA -0.196 4.444 4.640 0.000 0.000 0.195 39 D C 2.107 178.462 176.300 0.092 0.000 0.997 39 D CA 1.985 56.053 54.000 0.114 0.000 0.840 39 D CB -0.645 40.191 40.800 0.059 0.000 0.947 39 D HN 0.353 nan 8.370 nan 0.000 0.452 40 T N -0.178 114.408 114.554 0.053 0.000 2.737 40 T HA -0.107 4.243 4.350 0.000 0.000 0.265 40 T C 2.071 176.810 174.700 0.065 0.000 1.038 40 T CA 1.499 63.628 62.100 0.048 0.000 1.144 40 T CB -0.549 68.321 68.868 0.003 0.000 0.866 40 T HN 0.382 nan 8.240 nan 0.000 0.434 41 M N 0.874 120.481 119.600 0.012 0.000 2.202 41 M HA -0.126 4.354 4.480 0.000 0.000 0.262 41 M C 2.239 178.569 176.300 0.050 0.000 1.063 41 M CA 1.589 56.887 55.300 -0.004 0.000 1.097 41 M CB -0.079 32.461 32.600 -0.100 0.000 1.382 41 M HN 0.103 nan 8.290 nan 0.000 0.413 42 R N -1.173 119.384 120.500 0.094 0.000 2.062 42 R HA -0.130 4.210 4.340 0.000 0.000 0.229 42 R C 2.497 178.856 176.300 0.098 0.000 1.128 42 R CA 1.480 57.643 56.100 0.105 0.000 0.960 42 R CB -0.946 29.433 30.300 0.132 0.000 0.855 42 R HN 0.574 nan 8.270 nan 0.000 0.432 43 H N 0.614 119.703 119.070 0.032 0.000 2.422 43 H HA -0.055 4.501 4.556 0.000 0.000 0.298 43 H C 1.419 176.758 175.328 0.019 0.000 1.098 43 H CA 1.615 57.677 56.048 0.023 0.000 1.315 43 H CB 0.253 30.026 29.762 0.018 0.000 1.382 43 H HN 0.258 nan 8.280 nan 0.000 0.523 44 A N 0.500 123.342 122.820 0.037 0.000 2.169 44 A HA -0.020 4.300 4.320 0.000 0.000 0.212 44 A C 1.135 178.706 177.584 -0.023 0.000 1.153 44 A CA 0.950 52.983 52.037 -0.007 0.000 0.756 44 A CB -0.055 18.977 19.000 0.054 0.000 0.813 44 A HN 0.569 nan 8.150 nan 0.000 0.471 45 E N -1.761 118.433 120.200 -0.010 0.000 2.637 45 E HA -0.151 4.199 4.350 0.000 0.000 0.265 45 E C 0.431 177.065 176.600 0.056 0.000 1.073 45 E CA 0.731 57.134 56.400 0.005 0.000 0.778 45 E CB -1.845 27.832 29.700 -0.038 0.000 1.362 45 E HN 0.744 nan 8.360 nan 0.000 0.413 46 G N -1.079 107.762 108.800 0.067 0.000 2.477 46 G HA2 0.425 4.385 3.960 0.000 0.000 0.304 46 G HA3 0.425 4.385 3.960 0.000 0.000 0.304 46 G C 1.028 175.969 174.900 0.070 0.000 1.175 46 G CA -0.233 44.931 45.100 0.106 0.000 0.907 46 G HN 0.169 nan 8.290 nan 0.000 0.509 47 V N 0.545 120.481 119.914 0.037 0.000 2.719 47 V HA 0.289 4.409 4.120 0.000 0.000 0.252 47 V C 1.574 177.624 176.094 -0.074 0.000 1.065 47 V CA 1.860 64.140 62.300 -0.033 0.000 1.086 47 V CB -0.503 31.233 31.823 -0.145 0.000 0.700 47 V HN 1.027 nan 8.190 nan 0.000 0.467 48 G N -1.235 107.514 108.800 -0.086 0.000 2.548 48 G HA2 0.604 4.564 3.960 0.000 0.000 0.301 48 G HA3 0.604 4.564 3.960 0.000 0.000 0.301 48 G C -2.305 172.537 174.900 -0.097 0.000 1.349 48 G CA -0.409 44.629 45.100 -0.104 0.000 0.792 48 G HN 0.003 nan 8.290 nan 0.000 0.481 49 L N -0.722 120.424 121.223 -0.128 0.000 2.591 49 L HA 0.796 5.136 4.340 0.000 0.000 0.257 49 L C -0.637 176.144 176.870 -0.147 0.000 0.935 49 L CA -0.235 54.523 54.840 -0.137 0.000 0.873 49 L CB 1.893 43.856 42.059 -0.160 0.000 1.397 49 L HN 1.452 nan 8.230 nan 0.000 0.414 50 A N 2.640 125.358 122.820 -0.169 0.000 2.337 50 A HA 0.790 5.110 4.320 0.000 0.000 0.329 50 A C 0.949 178.454 177.584 -0.131 0.000 1.146 50 A CA 0.011 51.970 52.037 -0.130 0.000 0.800 50 A CB 1.426 20.374 19.000 -0.087 0.000 1.220 50 A HN 1.380 nan 8.150 nan 0.000 0.472 51 A N 3.753 126.522 122.820 -0.085 0.000 1.896 51 A HA -0.123 4.197 4.320 0.000 0.000 0.220 51 A C 0.161 177.710 177.584 -0.059 0.000 1.206 51 A CA 2.407 54.405 52.037 -0.065 0.000 0.647 51 A CB -1.632 17.350 19.000 -0.028 0.000 0.828 51 A HN 0.669 nan 8.150 nan 0.000 0.455 52 P HA -0.207 nan 4.420 nan 0.000 0.218 52 P C 0.963 178.228 177.300 -0.059 0.000 1.146 52 P CA 1.534 64.614 63.100 -0.033 0.000 0.813 52 P CB -0.323 31.375 31.700 -0.003 0.000 0.778 53 Q N -0.174 119.551 119.800 -0.126 0.000 2.508 53 Q HA -0.044 4.296 4.340 0.000 0.000 0.214 53 Q C 1.788 177.743 176.000 -0.074 0.000 0.979 53 Q CA 0.826 56.544 55.803 -0.142 0.000 0.911 53 Q CB -0.414 28.174 28.738 -0.250 0.000 0.969 53 Q HN 0.504 nan 8.270 nan 0.000 0.504 54 I N -6.416 114.119 120.570 -0.059 0.000 4.102 54 I HA 0.479 4.649 4.170 0.000 0.000 0.325 54 I C 0.718 176.820 176.117 -0.024 0.000 1.471 54 I CA 0.069 61.346 61.300 -0.037 0.000 1.133 54 I CB 0.859 38.834 38.000 -0.041 0.000 1.184 54 I HN 0.034 nan 8.210 nan 0.000 0.451 55 G N 2.224 111.012 108.800 -0.020 0.000 2.163 55 G HA2 -0.160 3.800 3.960 0.000 0.000 0.213 55 G HA3 -0.160 3.800 3.960 0.000 0.000 0.213 55 G C -0.189 174.708 174.900 -0.005 0.000 0.991 55 G CA -0.121 44.974 45.100 -0.009 0.000 0.653 55 G HN 0.400 nan 8.290 nan 0.000 0.518 56 I N 0.993 121.558 120.570 -0.009 0.000 2.410 56 I HA 0.374 4.544 4.170 0.000 0.000 0.286 56 I C 0.479 176.598 176.117 0.004 0.000 1.009 56 I CA -0.916 60.385 61.300 0.001 0.000 1.111 56 I CB 1.607 39.607 38.000 -0.000 0.000 1.262 56 I HN -0.067 nan 8.210 nan 0.000 0.443 57 L N 7.140 128.371 121.223 0.012 0.000 2.955 57 L HA 0.199 4.539 4.340 0.000 0.000 0.238 57 L C 0.339 177.223 176.870 0.023 0.000 1.359 57 L CA 0.333 55.182 54.840 0.015 0.000 1.214 57 L CB -1.024 41.043 42.059 0.014 0.000 1.600 57 L HN 0.357 nan 8.230 nan 0.000 0.442 58 K N 0.749 121.167 120.400 0.030 0.000 2.138 58 K HA 0.312 4.632 4.320 0.000 0.000 0.263 58 K C 0.079 176.706 176.600 0.045 0.000 0.965 58 K CA -0.424 55.892 56.287 0.049 0.000 0.868 58 K CB 1.483 34.032 32.500 0.081 0.000 1.083 58 K HN 0.193 nan 8.250 nan 0.000 0.443 59 Q N 2.533 122.362 119.800 0.048 0.000 3.107 59 Q HA 0.153 4.493 4.340 0.000 0.000 0.268 59 Q C -0.234 175.796 176.000 0.050 0.000 1.382 59 Q CA 0.366 56.192 55.803 0.039 0.000 0.927 59 Q CB -0.532 28.228 28.738 0.037 0.000 1.755 59 Q HN 0.307 nan 8.270 nan 0.000 0.545 60 I N 1.015 121.608 120.570 0.038 0.000 2.410 60 I HA 0.345 4.515 4.170 0.000 0.000 0.286 60 I C -0.462 175.632 176.117 -0.038 0.000 1.009 60 I CA -0.913 60.405 61.300 0.030 0.000 1.111 60 I CB 1.741 39.770 38.000 0.048 0.000 1.262 60 I HN -0.018 nan 8.210 nan 0.000 0.443 61 V N 7.019 126.894 119.914 -0.066 0.000 2.680 61 V HA 0.571 4.691 4.120 0.000 0.000 0.309 61 V C -0.182 175.812 176.094 -0.167 0.000 1.052 61 V CA -0.679 61.552 62.300 -0.116 0.000 0.908 61 V CB 2.647 34.392 31.823 -0.129 0.000 1.001 61 V HN 0.399 nan 8.190 nan 0.000 0.431 62 V N 3.979 123.756 119.914 -0.229 0.000 2.914 62 V HA 0.850 4.970 4.120 0.000 0.000 0.314 62 V C -0.546 175.382 176.094 -0.278 0.000 1.084 62 V CA -0.445 61.635 62.300 -0.367 0.000 0.963 62 V CB 2.358 33.748 31.823 -0.722 0.000 1.025 62 V HN 0.865 nan 8.190 nan 0.000 0.432 63 V N -0.384 119.407 119.914 -0.206 0.000 3.232 63 V HA 1.132 5.252 4.120 0.000 0.000 0.303 63 V C -0.365 175.760 176.094 0.051 0.000 1.311 63 V CA -0.273 61.986 62.300 -0.068 0.000 1.061 63 V CB 1.589 33.425 31.823 0.022 0.000 1.085 63 V HN 1.924 nan 8.190 nan 0.000 0.447 64 G N -0.762 108.072 108.800 0.058 0.000 2.249 64 G HA2 0.656 4.616 3.960 0.000 0.000 0.252 64 G HA3 0.656 4.616 3.960 0.000 0.000 0.252 64 G C -0.402 174.548 174.900 0.084 0.000 1.697 64 G CA 0.403 45.571 45.100 0.114 0.000 0.916 64 G HN 1.840 nan 8.290 nan 0.000 0.725 65 S N 0.494 116.239 115.700 0.075 0.000 3.627 65 S HA 0.807 5.277 4.470 0.000 0.000 0.190 65 S C 0.752 175.387 174.600 0.058 0.000 0.880 65 S CA 1.362 59.604 58.200 0.069 0.000 0.894 65 S CB 0.100 63.344 63.200 0.073 0.000 1.095 65 S HN 2.119 nan 8.310 nan 0.000 0.655 66 E N 1.734 121.962 120.200 0.047 0.000 5.642 66 E HA -0.158 4.192 4.350 0.000 0.000 0.186 66 E C -1.527 175.089 176.600 0.027 0.000 1.588 66 E CA 0.445 56.865 56.400 0.034 0.000 1.263 66 E CB -1.433 28.288 29.700 0.035 0.000 1.005 66 E HN 0.519 nan 8.360 nan 0.000 0.322 67 D N 1.736 122.147 120.400 0.018 0.000 3.617 67 D HA -0.231 4.409 4.640 0.000 0.000 0.226 67 D C -0.271 176.040 176.300 0.018 0.000 1.125 67 D CA 1.527 55.534 54.000 0.011 0.000 1.083 67 D CB -0.943 39.861 40.800 0.007 0.000 0.833 67 D HN 0.580 nan 8.370 nan 0.000 0.399 68 N N 0.039 118.755 118.700 0.026 0.000 2.456 68 N HA 0.381 5.121 4.740 0.000 0.000 0.288 68 N C 1.221 176.740 175.510 0.015 0.000 1.059 68 N CA 0.266 53.340 53.050 0.040 0.000 0.946 68 N CB 0.873 39.419 38.487 0.098 0.000 1.150 68 N HN 0.335 nan 8.380 nan 0.000 0.479 69 E N 2.482 122.674 120.200 -0.013 0.000 2.250 69 E HA 0.002 4.352 4.350 0.000 0.000 0.192 69 E C 1.725 178.264 176.600 -0.101 0.000 0.986 69 E CA 0.653 57.026 56.400 -0.046 0.000 0.849 69 E CB -0.250 29.420 29.700 -0.049 0.000 0.797 69 E HN 0.672 nan 8.360 nan 0.000 0.482 70 R N -1.528 118.879 120.500 -0.156 0.000 2.148 70 R HA 0.055 4.395 4.340 0.000 0.000 0.223 70 R C -0.058 175.839 176.300 -0.672 0.000 1.088 70 R CA 0.933 56.782 56.100 -0.418 0.000 0.985 70 R CB 0.061 30.054 30.300 -0.512 0.000 0.880 70 R HN 0.525 nan 8.270 nan 0.000 0.451 71 Y N -0.418 119.873 120.300 -0.016 0.000 2.477 71 Y HA 0.221 4.772 4.550 0.000 0.000 0.340 71 Y C -1.755 174.119 175.900 -0.043 0.000 0.987 71 Y CA -2.162 55.926 58.100 -0.020 0.000 1.127 71 Y CB 0.972 39.420 38.460 -0.020 0.000 1.139 71 Y HN -0.029 nan 8.280 nan 0.000 0.637 72 P HA -0.334 nan 4.420 nan 0.000 0.222 72 P C 1.791 179.091 177.300 0.001 0.000 1.147 72 P CA 2.577 65.683 63.100 0.011 0.000 0.958 72 P CB 0.054 31.751 31.700 -0.006 0.000 0.788 73 G N -0.158 108.645 108.800 0.005 0.000 2.545 73 G HA2 -0.238 3.722 3.960 0.000 0.000 0.217 73 G HA3 -0.238 3.722 3.960 0.000 0.000 0.217 73 G C 0.496 175.339 174.900 -0.095 0.000 1.218 73 G CA 2.194 47.279 45.100 -0.023 0.000 0.787 73 G HN 0.608 nan 8.290 nan 0.000 0.571 74 T N 1.299 115.739 114.554 -0.190 0.000 2.860 74 T HA 0.191 4.541 4.350 0.000 0.000 0.295 74 T C -1.800 172.704 174.700 -0.327 0.000 1.041 74 T CA -0.428 61.386 62.100 -0.477 0.000 1.132 74 T CB 0.429 68.835 68.868 -0.769 0.000 1.072 74 T HN 0.314 nan 8.240 nan 0.000 0.504 75 P HA 0.332 nan 4.420 nan 0.000 0.275 75 P C 0.182 177.445 177.300 -0.060 0.000 1.228 75 P CA 0.035 63.048 63.100 -0.144 0.000 0.786 75 P CB 0.067 31.710 31.700 -0.095 0.000 0.927 76 D N 1.083 121.474 120.400 -0.015 0.000 2.419 76 D HA 0.270 4.910 4.640 0.000 0.000 0.236 76 D C -0.133 176.193 176.300 0.043 0.000 1.165 76 D CA 0.125 54.136 54.000 0.019 0.000 0.882 76 D CB 0.349 41.160 40.800 0.018 0.000 1.201 76 D HN 0.240 nan 8.370 nan 0.000 0.443 77 V N 3.204 123.151 119.914 0.055 0.000 2.588 77 V HA 0.581 4.701 4.120 0.000 0.000 0.304 77 V C -2.193 173.933 176.094 0.055 0.000 1.042 77 V CA -1.186 61.142 62.300 0.047 0.000 0.877 77 V CB 2.283 34.124 31.823 0.030 0.000 0.996 77 V HN 0.750 nan 8.190 nan 0.000 0.425 78 P HA 0.247 nan 4.420 nan 0.000 0.282 78 P C -0.205 177.159 177.300 0.106 0.000 1.262 78 P CA -0.314 62.831 63.100 0.076 0.000 0.773 78 P CB 0.724 32.468 31.700 0.074 0.000 0.879 79 E N 3.064 123.341 120.200 0.130 0.000 2.508 79 E HA -0.000 4.350 4.350 0.000 0.000 0.266 79 E C 0.409 177.125 176.600 0.194 0.000 1.010 79 E CA 0.616 57.147 56.400 0.218 0.000 0.955 79 E CB 0.566 30.383 29.700 0.196 0.000 0.946 79 E HN 0.453 nan 8.360 nan 0.000 0.454 80 R N 1.641 122.293 120.500 0.255 0.000 2.725 80 R HA 0.230 4.570 4.340 0.000 0.000 0.254 80 R C -1.923 174.463 176.300 0.144 0.000 1.076 80 R CA -0.676 55.520 56.100 0.160 0.000 0.940 80 R CB 0.831 31.177 30.300 0.076 0.000 1.260 80 R HN 0.367 nan 8.270 nan 0.000 0.466 81 I N 4.862 125.510 120.570 0.130 0.000 2.321 81 I HA 0.380 4.550 4.170 0.000 0.000 0.291 81 I C -0.086 176.046 176.117 0.025 0.000 0.998 81 I CA -0.177 61.182 61.300 0.098 0.000 1.227 81 I CB 1.492 39.597 38.000 0.176 0.000 1.368 81 I HN 0.380 nan 8.210 nan 0.000 0.466 82 I N 7.477 127.994 120.570 -0.088 0.000 2.362 82 I HA 0.421 4.591 4.170 0.000 0.000 0.289 82 I C -0.557 175.553 176.117 -0.012 0.000 0.994 82 I CA -0.543 60.655 61.300 -0.171 0.000 1.158 82 I CB 0.941 38.606 38.000 -0.559 0.000 1.315 82 I HN 0.293 nan 8.210 nan 0.000 0.451 83 L N 5.240 126.544 121.223 0.134 0.000 2.319 83 L HA 0.444 4.784 4.340 0.000 0.000 0.267 83 L C 0.548 177.494 176.870 0.127 0.000 1.011 83 L CA -0.881 54.034 54.840 0.126 0.000 0.818 83 L CB 1.456 43.605 42.059 0.150 0.000 1.316 83 L HN 0.616 nan 8.230 nan 0.000 0.432 84 N N 0.819 119.569 118.700 0.084 0.000 2.712 84 N HA -0.164 4.576 4.740 0.000 0.000 0.263 84 N C -2.380 173.185 175.510 0.091 0.000 0.954 84 N CA -0.421 52.671 53.050 0.070 0.000 0.812 84 N CB -1.139 37.384 38.487 0.061 0.000 0.912 84 N HN 0.402 nan 8.380 nan 0.000 0.551 85 P HA 0.138 nan 4.420 nan 0.000 0.272 85 P C -0.311 177.022 177.300 0.056 0.000 1.240 85 P CA 0.013 63.154 63.100 0.067 0.000 0.791 85 P CB 1.250 32.915 31.700 -0.059 0.000 0.978 86 V N 2.518 122.475 119.914 0.071 0.000 2.707 86 V HA 0.229 4.349 4.120 0.000 0.000 0.271 86 V C 0.290 176.418 176.094 0.057 0.000 1.013 86 V CA -0.305 62.027 62.300 0.055 0.000 0.908 86 V CB 0.831 32.692 31.823 0.063 0.000 1.051 86 V HN 0.399 nan 8.190 nan 0.000 0.476 87 I N 2.833 123.420 120.570 0.028 0.000 2.713 87 I HA 0.679 4.849 4.170 0.000 0.000 0.300 87 I C 0.247 176.381 176.117 0.028 0.000 1.009 87 I CA -0.034 61.285 61.300 0.030 0.000 1.305 87 I CB 1.857 39.863 38.000 0.010 0.000 1.430 87 I HN 0.477 nan 8.210 nan 0.000 0.546 88 T N 3.942 118.517 114.554 0.035 0.000 3.071 88 T HA 0.288 4.638 4.350 0.000 0.000 0.311 88 T C -2.666 172.049 174.700 0.026 0.000 1.042 88 T CA -1.113 61.003 62.100 0.027 0.000 1.028 88 T CB 1.891 70.778 68.868 0.032 0.000 1.068 88 T HN 0.238 nan 8.240 nan 0.000 0.451 89 P HA 0.221 nan 4.420 nan 0.000 0.267 89 P C 0.225 177.536 177.300 0.018 0.000 1.209 89 P CA -0.121 62.987 63.100 0.014 0.000 0.763 89 P CB 0.450 32.153 31.700 0.005 0.000 0.816 90 L N 1.743 122.979 121.223 0.021 0.000 2.640 90 L HA 0.245 4.585 4.340 0.000 0.000 0.230 90 L C 0.930 177.811 176.870 0.018 0.000 1.123 90 L CA 0.409 55.263 54.840 0.023 0.000 0.900 90 L CB 0.273 42.350 42.059 0.031 0.000 1.146 90 L HN 0.439 nan 8.230 nan 0.000 0.484 91 T N -1.860 112.703 114.554 0.014 0.000 2.733 91 T HA 0.222 4.572 4.350 0.000 0.000 0.312 91 T C -0.240 174.465 174.700 0.007 0.000 1.590 91 T CA -0.518 61.589 62.100 0.012 0.000 1.005 91 T CB 1.528 70.405 68.868 0.014 0.000 1.528 91 T HN -0.221 nan 8.240 nan 0.000 0.496 92 K N 0.719 121.123 120.400 0.006 0.000 2.361 92 K HA 0.222 4.542 4.320 0.000 0.000 0.194 92 K C -0.221 176.381 176.600 0.002 0.000 1.032 92 K CA 0.145 56.433 56.287 0.002 0.000 1.048 92 K CB -0.093 32.408 32.500 0.002 0.000 0.842 92 K HN 0.545 nan 8.250 nan 0.000 0.526 93 D N 2.130 122.533 120.400 0.005 0.000 2.423 93 D HA 0.040 4.680 4.640 0.000 0.000 0.238 93 D C 0.394 176.696 176.300 0.004 0.000 1.142 93 D CA 0.708 54.712 54.000 0.005 0.000 0.884 93 D CB 0.736 41.542 40.800 0.009 0.000 1.199 93 D HN 0.116 nan 8.370 nan 0.000 0.438 94 T N -2.186 112.367 114.554 -0.001 0.000 2.933 94 T HA 0.591 4.942 4.350 0.000 0.000 0.305 94 T C -0.538 174.147 174.700 -0.025 0.000 1.092 94 T CA -1.002 61.093 62.100 -0.009 0.000 1.008 94 T CB 1.229 70.085 68.868 -0.021 0.000 1.102 94 T HN 0.059 nan 8.240 nan 0.000 0.469 95 S N 1.159 116.848 115.700 -0.017 0.000 2.451 95 S HA 0.736 5.207 4.470 0.000 0.000 0.301 95 S C 0.562 175.008 174.600 -0.256 0.000 1.116 95 S CA -0.835 57.308 58.200 -0.095 0.000 1.093 95 S CB 1.317 64.558 63.200 0.069 0.000 1.017 95 S HN 1.124 nan 8.310 nan 0.000 0.482 96 G N 1.653 110.163 108.800 -0.483 0.000 2.377 96 G HA2 0.684 4.644 3.960 0.000 0.000 0.299 96 G HA3 0.684 4.644 3.960 0.000 0.000 0.299 96 G C -1.169 173.115 174.900 -1.027 0.000 1.150 96 G CA -0.364 44.270 45.100 -0.778 0.000 0.847 96 G HN 0.504 nan 8.290 nan 0.000 0.501 97 F N -0.511 119.087 119.950 -0.587 0.000 2.608 97 F HA 0.365 4.892 4.527 0.000 0.000 0.309 97 F C -1.026 174.630 175.800 -0.241 0.000 1.103 97 F CA -0.901 56.970 58.000 -0.215 0.000 0.954 97 F CB 2.039 40.978 39.000 -0.101 0.000 1.267 97 F HN 0.466 nan 8.300 nan 0.000 0.444 98 W N 3.133 124.553 121.300 0.200 0.000 2.081 98 W HA 0.346 5.006 4.660 0.000 0.000 0.433 98 W C 0.301 176.877 176.519 0.094 0.000 0.876 98 W CA -0.259 57.198 57.345 0.187 0.000 1.631 98 W CB -0.152 29.445 29.460 0.228 0.000 1.757 98 W HN 0.384 nan 8.180 nan 0.000 0.298 99 E N 0.816 121.036 120.200 0.034 0.000 2.409 99 E HA 0.430 4.781 4.350 0.000 0.000 0.257 99 E C 0.726 177.114 176.600 -0.354 0.000 1.150 99 E CA 0.115 56.382 56.400 -0.221 0.000 0.942 99 E CB 0.791 30.255 29.700 -0.394 0.000 0.979 99 E HN 0.448 nan 8.360 nan 0.000 0.447 100 G N -0.500 108.113 108.800 -0.311 0.000 2.725 100 G HA2 0.529 4.489 3.960 0.000 0.000 0.288 100 G HA3 0.529 4.489 3.960 0.000 0.000 0.288 100 G C -1.714 173.221 174.900 0.060 0.000 1.399 100 G CA -0.394 44.681 45.100 -0.042 0.000 0.859 100 G HN 0.635 nan 8.290 nan 0.000 0.479 101 C N 0.430 119.950 119.300 0.366 0.000 3.090 101 C HA 0.491 4.951 4.460 0.000 0.000 0.347 101 C C 1.378 176.561 174.990 0.321 0.000 1.147 101 C CA -0.632 58.645 59.018 0.432 0.000 1.305 101 C CB 0.355 28.509 27.740 0.691 0.000 1.692 101 C HN 0.769 nan 8.230 nan 0.000 0.506 102 L N 2.971 124.335 121.223 0.236 0.000 2.265 102 L HA -0.021 4.319 4.340 0.000 0.000 0.215 102 L C 2.222 179.178 176.870 0.144 0.000 1.117 102 L CA 1.362 56.294 54.840 0.154 0.000 0.782 102 L CB -0.170 41.946 42.059 0.095 0.000 0.914 102 L HN 0.812 nan 8.230 nan 0.000 0.441 103 S N -1.215 114.592 115.700 0.178 0.000 2.558 103 S HA 0.085 4.555 4.470 0.000 0.000 0.217 103 S C 0.742 175.439 174.600 0.163 0.000 0.975 103 S CA 0.154 58.442 58.200 0.147 0.000 0.912 103 S CB 0.417 63.709 63.200 0.153 0.000 0.776 103 S HN 0.117 nan 8.310 nan 0.000 0.526 104 V N 3.548 123.593 119.914 0.218 0.000 2.502 104 V HA 0.242 4.362 4.120 0.000 0.000 0.261 104 V C -2.527 173.700 176.094 0.222 0.000 0.996 104 V CA -1.892 60.532 62.300 0.207 0.000 1.095 104 V CB 0.407 32.368 31.823 0.232 0.000 1.325 104 V HN 0.159 nan 8.190 nan 0.000 0.574 105 P HA 0.015 nan 4.420 nan 0.000 0.267 105 P C 1.141 178.534 177.300 0.155 0.000 1.195 105 P CA 1.625 64.814 63.100 0.148 0.000 0.773 105 P CB 0.740 32.511 31.700 0.118 0.000 0.837 106 G N 0.970 109.854 108.800 0.140 0.000 2.200 106 G HA2 -0.279 3.681 3.960 0.000 0.000 0.267 106 G HA3 -0.279 3.681 3.960 0.000 0.000 0.267 106 G C 0.116 175.107 174.900 0.152 0.000 0.993 106 G CA 0.794 45.995 45.100 0.168 0.000 0.701 106 G HN 0.537 nan 8.290 nan 0.000 0.524 107 M N -1.422 118.243 119.600 0.108 0.000 2.727 107 M HA 0.789 5.269 4.480 0.000 0.000 0.300 107 M C 0.023 176.479 176.300 0.260 0.000 1.246 107 M CA -0.988 54.335 55.300 0.038 0.000 0.835 107 M CB 2.099 34.617 32.600 -0.137 0.000 1.755 107 M HN -0.038 nan 8.290 nan 0.000 0.473 108 R N 0.013 120.722 120.500 0.347 0.000 2.698 108 R HA 0.802 5.143 4.340 0.000 0.000 0.275 108 R C -1.137 175.630 176.300 0.778 0.000 1.001 108 R CA -0.918 55.484 56.100 0.504 0.000 0.896 108 R CB 2.144 32.711 30.300 0.443 0.000 1.218 108 R HN 0.967 nan 8.270 nan 0.000 0.462 109 G N 0.982 110.157 108.800 0.625 0.000 2.740 109 G HA2 0.334 4.294 3.960 0.000 0.000 0.296 109 G HA3 0.334 4.294 3.960 0.000 0.000 0.296 109 G C -1.797 173.068 174.900 -0.058 0.000 1.439 109 G CA -0.467 44.891 45.100 0.431 0.000 1.066 109 G HN 0.404 nan 8.290 nan 0.000 0.527 110 Y N 2.528 122.355 120.300 -0.790 0.000 2.465 110 Y HA 0.450 5.000 4.550 0.000 0.000 0.331 110 Y C -0.202 175.466 175.900 -0.385 0.000 1.102 110 Y CA 0.324 57.871 58.100 -0.922 0.000 1.358 110 Y CB 0.907 38.615 38.460 -1.253 0.000 1.213 110 Y HN 0.321 nan 8.280 nan 0.000 0.525 111 V N 6.549 126.115 119.914 -0.581 0.000 2.623 111 V HA 0.262 4.382 4.120 0.000 0.000 0.304 111 V C -0.915 174.924 176.094 -0.426 0.000 1.054 111 V CA -1.191 60.906 62.300 -0.338 0.000 0.882 111 V CB 1.858 33.589 31.823 -0.153 0.000 1.002 111 V HN 0.672 nan 8.190 nan 0.000 0.424 112 E N 4.568 124.600 120.200 -0.280 0.000 2.081 112 E HA 0.542 4.893 4.350 0.000 0.000 0.276 112 E C -0.591 175.948 176.600 -0.101 0.000 0.950 112 E CA -0.508 55.766 56.400 -0.209 0.000 0.776 112 E CB 1.716 31.346 29.700 -0.116 0.000 1.094 112 E HN 0.516 nan 8.360 nan 0.000 0.402 113 R N 3.075 123.537 120.500 -0.064 0.000 2.873 113 R HA 0.449 4.789 4.340 0.000 0.000 0.264 113 R C -2.514 173.778 176.300 -0.012 0.000 1.026 113 R CA -2.302 53.777 56.100 -0.034 0.000 1.002 113 R CB 1.016 31.299 30.300 -0.029 0.000 1.174 113 R HN 0.271 nan 8.270 nan 0.000 0.488 114 P HA -0.003 nan 4.420 nan 0.000 0.269 114 P C -0.422 176.885 177.300 0.011 0.000 1.215 114 P CA 0.044 63.144 63.100 -0.001 0.000 0.780 114 P CB 0.511 32.209 31.700 -0.003 0.000 0.898 115 N N 0.457 119.170 118.700 0.021 0.000 2.203 115 N HA 0.031 4.772 4.740 0.000 0.000 0.207 115 N C -0.220 175.305 175.510 0.025 0.000 1.130 115 N CA 0.059 53.130 53.050 0.035 0.000 0.861 115 N CB 0.246 38.763 38.487 0.050 0.000 1.005 115 N HN 0.382 nan 8.380 nan 0.000 0.507 116 Q N 0.778 120.590 119.800 0.020 0.000 2.406 116 Q HA 0.393 4.733 4.340 0.000 0.000 0.244 116 Q C -1.586 174.431 176.000 0.028 0.000 0.884 116 Q CA -0.668 55.150 55.803 0.025 0.000 0.813 116 Q CB 1.160 29.915 28.738 0.028 0.000 1.368 116 Q HN 0.446 nan 8.270 nan 0.000 0.439 117 I N -0.715 119.876 120.570 0.035 0.000 3.002 117 I HA 0.697 4.867 4.170 0.000 0.000 0.310 117 I C -1.090 175.069 176.117 0.070 0.000 1.087 117 I CA -1.275 60.051 61.300 0.043 0.000 1.017 117 I CB 2.251 40.272 38.000 0.036 0.000 1.226 117 I HN 0.469 nan 8.210 nan 0.000 0.443 118 R N 4.900 125.444 120.500 0.074 0.000 2.295 118 R HA 0.638 4.978 4.340 0.000 0.000 0.324 118 R C -1.494 174.879 176.300 0.122 0.000 0.968 118 R CA -0.639 55.522 56.100 0.102 0.000 0.837 118 R CB 1.457 31.806 30.300 0.081 0.000 1.133 118 R HN 0.957 nan 8.270 nan 0.000 0.450 119 M N 4.307 124.021 119.600 0.190 0.000 2.465 119 M HA 0.313 4.793 4.480 0.000 0.000 0.316 119 M C -1.657 174.916 176.300 0.456 0.000 1.121 119 M CA -0.569 54.863 55.300 0.219 0.000 0.934 119 M CB 2.246 34.886 32.600 0.066 0.000 1.692 119 M HN 0.647 nan 8.290 nan 0.000 0.444 120 Q N 4.463 124.512 119.800 0.415 0.000 2.290 120 Q HA 0.533 4.873 4.340 0.000 0.000 0.269 120 Q C -1.552 174.734 176.000 0.476 0.000 1.016 120 Q CA -0.819 55.231 55.803 0.411 0.000 0.754 120 Q CB 1.104 29.942 28.738 0.167 0.000 1.247 120 Q HN 0.906 nan 8.270 nan 0.000 0.451 121 W N 2.213 123.530 121.300 0.028 0.000 3.663 121 W HA 0.824 5.484 4.660 0.000 0.000 0.564 121 W C -0.938 175.607 176.519 0.043 0.000 1.623 121 W CA -1.223 56.113 57.345 -0.015 0.000 0.872 121 W CB 1.235 30.621 29.460 -0.124 0.000 2.791 121 W HN 0.567 nan 8.180 nan 0.000 0.677 122 M N 1.737 121.422 119.600 0.143 0.000 2.605 122 M HA 0.204 4.684 4.480 0.000 0.000 0.281 122 M C -2.309 174.060 176.300 0.115 0.000 1.166 122 M CA -0.437 54.882 55.300 0.032 0.000 0.875 122 M CB 2.140 34.779 32.600 0.064 0.000 1.732 122 M HN 0.702 nan 8.290 nan 0.000 0.504 123 D N 0.837 121.281 120.400 0.073 0.000 2.592 123 D HA 0.456 5.096 4.640 0.000 0.000 0.259 123 D C 0.255 176.637 176.300 0.137 0.000 1.144 123 D CA -0.469 53.596 54.000 0.109 0.000 1.080 123 D CB 0.537 41.373 40.800 0.060 0.000 1.225 123 D HN 0.603 nan 8.370 nan 0.000 0.619 124 E N -0.532 119.775 120.200 0.178 0.000 2.204 124 E HA -0.130 4.220 4.350 0.000 0.000 0.195 124 E C 1.280 177.958 176.600 0.130 0.000 0.990 124 E CA 1.056 57.593 56.400 0.227 0.000 0.821 124 E CB -0.222 29.624 29.700 0.243 0.000 0.750 124 E HN 0.197 nan 8.360 nan 0.000 0.477 125 K N -0.726 119.737 120.400 0.106 0.000 2.116 125 K HA 0.129 4.449 4.320 0.000 0.000 0.203 125 K C 1.366 177.996 176.600 0.050 0.000 1.052 125 K CA 1.161 57.494 56.287 0.077 0.000 0.952 125 K CB -0.050 32.505 32.500 0.091 0.000 0.729 125 K HN 0.300 nan 8.250 nan 0.000 0.446 126 G N -0.412 108.421 108.800 0.055 0.000 2.205 126 G HA2 -0.191 3.769 3.960 0.000 0.000 0.180 126 G HA3 -0.191 3.769 3.960 0.000 0.000 0.180 126 G C -0.326 174.597 174.900 0.039 0.000 1.004 126 G CA -0.412 44.703 45.100 0.025 0.000 0.670 126 G HN 0.174 nan 8.290 nan 0.000 0.496 127 N N 1.091 119.848 118.700 0.094 0.000 2.479 127 N HA 0.248 4.988 4.740 0.000 0.000 0.257 127 N C -0.035 175.549 175.510 0.123 0.000 1.232 127 N CA 0.447 53.563 53.050 0.110 0.000 0.920 127 N CB 0.529 39.183 38.487 0.277 0.000 1.105 127 N HN 0.254 nan 8.380 nan 0.000 0.444 128 Q N 1.752 121.528 119.800 -0.041 0.000 2.290 128 Q HA 0.420 4.760 4.340 0.000 0.000 0.259 128 Q C -0.805 175.034 176.000 -0.268 0.000 0.941 128 Q CA -0.259 55.494 55.803 -0.083 0.000 0.912 128 Q CB 0.990 29.662 28.738 -0.111 0.000 1.244 128 Q HN 0.367 nan 8.270 nan 0.000 0.441 129 F N 0.637 120.202 119.950 -0.642 0.000 2.579 129 F HA 0.411 4.938 4.527 0.000 0.000 0.324 129 F C 0.310 175.755 175.800 -0.591 0.000 1.058 129 F CA -0.996 56.493 58.000 -0.852 0.000 0.944 129 F CB 1.696 39.561 39.000 -1.892 0.000 1.245 129 F HN 0.332 nan 8.300 nan 0.000 0.477 130 D N 1.632 121.920 120.400 -0.186 0.000 2.668 130 D HA 0.098 4.738 4.640 0.000 0.000 0.234 130 D C -0.954 175.407 176.300 0.102 0.000 1.349 130 D CA 0.029 54.043 54.000 0.023 0.000 0.889 130 D CB 0.481 41.274 40.800 -0.011 0.000 1.520 130 D HN 0.390 nan 8.370 nan 0.000 0.521 131 E N -0.113 120.246 120.200 0.264 0.000 2.450 131 E HA 0.540 4.890 4.350 0.000 0.000 0.248 131 E C -0.098 176.640 176.600 0.229 0.000 0.930 131 E CA -0.451 56.096 56.400 0.244 0.000 0.854 131 E CB 1.541 31.439 29.700 0.331 0.000 1.355 131 E HN 0.358 nan 8.360 nan 0.000 0.402 132 T N -0.981 113.678 114.554 0.176 0.000 2.809 132 T HA 0.601 4.951 4.350 0.000 0.000 0.284 132 T C -0.153 174.627 174.700 0.134 0.000 0.992 132 T CA -0.815 61.367 62.100 0.136 0.000 0.957 132 T CB 0.207 69.130 68.868 0.092 0.000 0.942 132 T HN 0.140 nan 8.240 nan 0.000 0.439 133 I N 3.745 124.391 120.570 0.125 0.000 2.498 133 I HA 0.664 4.834 4.170 0.000 0.000 0.301 133 I C -0.150 175.990 176.117 0.039 0.000 0.984 133 I CA -0.788 60.566 61.300 0.091 0.000 1.204 133 I CB 1.444 39.508 38.000 0.107 0.000 1.362 133 I HN 0.932 nan 8.210 nan 0.000 0.471 134 D N 1.964 122.371 120.400 0.012 0.000 2.570 134 D HA 0.663 5.303 4.640 0.000 0.000 0.244 134 D C 0.042 176.337 176.300 -0.010 0.000 1.178 134 D CA -0.137 53.868 54.000 0.007 0.000 0.881 134 D CB 1.709 42.527 40.800 0.029 0.000 1.453 134 D HN 0.880 nan 8.370 nan 0.000 0.447 135 G N -0.153 108.658 108.800 0.017 0.000 2.750 135 G HA2 -0.332 3.628 3.960 0.000 0.000 0.228 135 G HA3 -0.332 3.628 3.960 0.000 0.000 0.228 135 G C 0.537 175.434 174.900 -0.005 0.000 1.367 135 G CA 0.212 45.344 45.100 0.054 0.000 0.871 135 G HN 0.780 nan 8.290 nan 0.000 0.560 136 Y N 1.079 121.304 120.300 -0.125 0.000 2.144 136 Y HA -0.299 4.251 4.550 0.000 0.000 0.277 136 Y C 2.958 178.634 175.900 -0.373 0.000 1.229 136 Y CA 3.188 61.100 58.100 -0.314 0.000 1.144 136 Y CB -0.201 38.087 38.460 -0.286 0.000 0.953 136 Y HN 0.590 nan 8.280 nan 0.000 0.515 137 K N -0.473 119.687 120.400 -0.399 0.000 2.020 137 K HA -0.253 4.067 4.320 0.000 0.000 0.212 137 K C 2.360 178.488 176.600 -0.787 0.000 1.050 137 K CA 1.395 57.261 56.287 -0.701 0.000 0.929 137 K CB -0.731 31.441 32.500 -0.547 0.000 0.714 137 K HN 0.430 nan 8.250 nan 0.000 0.443 138 A N 1.981 124.546 122.820 -0.425 0.000 1.892 138 A HA -0.218 4.102 4.320 0.000 0.000 0.218 138 A C 2.097 179.522 177.584 -0.264 0.000 1.188 138 A CA 1.607 53.497 52.037 -0.244 0.000 0.631 138 A CB -0.584 18.355 19.000 -0.102 0.000 0.822 138 A HN 0.159 nan 8.150 nan 0.000 0.447 139 I N 0.038 120.404 120.570 -0.339 0.000 2.069 139 I HA -0.243 3.927 4.170 0.000 0.000 0.237 139 I C 2.595 178.471 176.117 -0.401 0.000 1.053 139 I CA 1.685 62.771 61.300 -0.357 0.000 1.311 139 I CB -1.674 35.993 38.000 -0.555 0.000 1.030 139 I HN 0.195 nan 8.210 nan 0.000 0.398 140 V N 0.229 119.744 119.914 -0.666 0.000 2.287 140 V HA -0.327 3.793 4.120 0.000 0.000 0.248 140 V C 2.425 178.400 176.094 -0.198 0.000 1.053 140 V CA 1.838 63.812 62.300 -0.543 0.000 1.027 140 V CB -1.119 30.256 31.823 -0.746 0.000 0.646 140 V HN 0.336 nan 8.190 nan 0.000 0.447 141 Y N 0.402 120.532 120.300 -0.284 0.000 2.128 141 Y HA -0.293 4.257 4.550 0.000 0.000 0.284 141 Y C 2.948 178.753 175.900 -0.158 0.000 1.154 141 Y CA 1.428 59.388 58.100 -0.232 0.000 1.149 141 Y CB -0.207 38.089 38.460 -0.273 0.000 0.976 141 Y HN 0.319 nan 8.280 nan 0.000 0.505 142 Q N -0.677 119.134 119.800 0.018 0.000 2.050 142 Q HA -0.285 4.055 4.340 0.000 0.000 0.202 142 Q C 1.976 177.961 176.000 -0.025 0.000 0.980 142 Q CA 1.896 57.688 55.803 -0.018 0.000 0.840 142 Q CB -0.503 28.209 28.738 -0.042 0.000 0.898 142 Q HN 0.630 nan 8.270 nan 0.000 0.424 143 H N 0.557 119.553 119.070 -0.124 0.000 2.353 143 H HA -0.160 4.396 4.556 0.000 0.000 0.298 143 H C 1.685 176.970 175.328 -0.071 0.000 1.103 143 H CA 1.735 57.706 56.048 -0.128 0.000 1.293 143 H CB 0.297 29.955 29.762 -0.174 0.000 1.372 143 H HN 0.111 nan 8.280 nan 0.000 0.501 144 E N -1.060 119.239 120.200 0.165 0.000 2.299 144 E HA 0.008 4.358 4.350 0.000 0.000 0.193 144 E C 1.983 178.625 176.600 0.070 0.000 0.998 144 E CA 0.632 57.142 56.400 0.182 0.000 0.851 144 E CB -0.023 29.753 29.700 0.126 0.000 0.795 144 E HN 0.496 nan 8.360 nan 0.000 0.492 145 C N 0.709 120.007 119.300 -0.002 0.000 2.467 145 C HA -0.027 4.433 4.460 0.000 0.000 0.279 145 C C 1.951 176.921 174.990 -0.035 0.000 1.347 145 C CA 0.108 59.112 59.018 -0.024 0.000 1.748 145 C CB -0.545 27.170 27.740 -0.042 0.000 1.977 145 C HN 0.432 nan 8.230 nan 0.000 0.501 146 D N 0.381 120.725 120.400 -0.093 0.000 2.116 146 D HA -0.157 4.483 4.640 0.000 0.000 0.193 146 D C 1.915 178.133 176.300 -0.136 0.000 0.998 146 D CA 1.341 55.245 54.000 -0.159 0.000 0.836 146 D CB -0.602 40.023 40.800 -0.292 0.000 0.951 146 D HN 0.545 nan 8.370 nan 0.000 0.449 147 H N -0.051 118.963 119.070 -0.092 0.000 2.466 147 H HA -0.089 4.468 4.556 0.000 0.000 0.297 147 H C 2.216 177.518 175.328 -0.044 0.000 1.113 147 H CA 0.684 56.694 56.048 -0.064 0.000 1.273 147 H CB -0.174 29.564 29.762 -0.041 0.000 1.371 147 H HN 0.246 nan 8.280 nan 0.000 0.528 148 L N 0.112 121.378 121.223 0.072 0.000 2.313 148 L HA -0.098 4.242 4.340 0.000 0.000 0.214 148 L C 1.496 178.374 176.870 0.013 0.000 1.119 148 L CA 0.828 55.690 54.840 0.036 0.000 0.809 148 L CB -0.079 41.992 42.059 0.020 0.000 0.933 148 L HN 0.195 nan 8.230 nan 0.000 0.449 149 Q N 0.004 119.799 119.800 -0.007 0.000 2.188 149 Q HA 0.230 4.570 4.340 0.000 0.000 0.212 149 Q C 0.841 176.826 176.000 -0.024 0.000 0.846 149 Q CA 0.373 56.166 55.803 -0.018 0.000 0.989 149 Q CB 1.010 29.730 28.738 -0.030 0.000 1.114 149 Q HN 0.444 nan 8.270 nan 0.000 0.488 150 G N 1.843 110.635 108.800 -0.014 0.000 2.225 150 G HA2 -0.256 3.705 3.960 0.000 0.000 0.264 150 G HA3 -0.256 3.705 3.960 0.000 0.000 0.264 150 G C -0.109 174.757 174.900 -0.057 0.000 1.060 150 G CA -0.034 45.057 45.100 -0.016 0.000 0.833 150 G HN 0.366 nan 8.290 nan 0.000 0.498 151 I N 0.194 120.699 120.570 -0.107 0.000 2.433 151 I HA 0.537 4.707 4.170 0.000 0.000 0.292 151 I C 0.501 176.440 176.117 -0.296 0.000 1.001 151 I CA -0.998 60.201 61.300 -0.168 0.000 1.119 151 I CB 1.633 39.539 38.000 -0.157 0.000 1.289 151 I HN -0.061 nan 8.210 nan 0.000 0.438 152 L N 5.046 126.109 121.223 -0.266 0.000 2.330 152 L HA 0.326 4.666 4.340 0.000 0.000 0.271 152 L C 0.826 177.521 176.870 -0.291 0.000 1.013 152 L CA -0.869 53.775 54.840 -0.327 0.000 0.816 152 L CB 1.396 43.309 42.059 -0.244 0.000 1.287 152 L HN 0.659 nan 8.230 nan 0.000 0.435 153 Y N 1.349 121.457 120.300 -0.320 0.000 2.298 153 Y HA -0.197 4.353 4.550 0.000 0.000 0.287 153 Y C 1.857 177.616 175.900 -0.236 0.000 1.164 153 Y CA 1.391 59.344 58.100 -0.245 0.000 1.229 153 Y CB -1.138 37.239 38.460 -0.137 0.000 0.977 153 Y HN 0.370 nan 8.280 nan 0.000 0.538 154 V N -1.141 118.340 119.914 -0.721 0.000 2.568 154 V HA -0.250 3.870 4.120 0.000 0.000 0.253 154 V C 1.378 177.248 176.094 -0.374 0.000 1.072 154 V CA 2.076 63.973 62.300 -0.671 0.000 1.084 154 V CB -0.742 30.673 31.823 -0.679 0.000 0.676 154 V HN 0.310 nan 8.190 nan 0.000 0.469 155 D N 0.624 120.860 120.400 -0.274 0.000 2.348 155 D HA -0.016 4.624 4.640 0.000 0.000 0.216 155 D C 2.167 178.379 176.300 -0.147 0.000 0.970 155 D CA 1.034 54.924 54.000 -0.184 0.000 0.889 155 D CB -0.145 40.560 40.800 -0.157 0.000 0.912 155 D HN 0.565 nan 8.370 nan 0.000 0.524 156 R N -0.579 119.833 120.500 -0.146 0.000 2.487 156 R HA 0.255 4.595 4.340 0.000 0.000 0.272 156 R C 0.288 176.526 176.300 -0.103 0.000 0.928 156 R CA -0.369 55.667 56.100 -0.106 0.000 1.077 156 R CB 0.713 30.960 30.300 -0.088 0.000 1.265 156 R HN 0.069 nan 8.270 nan 0.000 0.537 157 L N 2.796 123.935 121.223 -0.140 0.000 2.769 157 L HA -0.221 4.119 4.340 0.000 0.000 0.293 157 L C 1.859 178.678 176.870 -0.086 0.000 1.224 157 L CA 0.516 55.272 54.840 -0.140 0.000 0.906 157 L CB 0.207 42.113 42.059 -0.255 0.000 1.193 157 L HN 0.199 nan 8.230 nan 0.000 0.488 158 K N 1.997 122.370 120.400 -0.044 0.000 2.074 158 K HA -0.188 4.132 4.320 0.000 0.000 0.209 158 K C 0.258 176.852 176.600 -0.011 0.000 1.048 158 K CA 2.021 58.310 56.287 0.004 0.000 0.926 158 K CB 0.178 32.752 32.500 0.123 0.000 0.713 158 K HN 0.771 nan 8.250 nan 0.000 0.444 159 D N -2.224 118.166 120.400 -0.016 0.000 2.795 159 D HA -0.005 4.635 4.640 0.000 0.000 0.206 159 D C 0.372 176.688 176.300 0.025 0.000 1.278 159 D CA -0.004 53.993 54.000 -0.005 0.000 0.839 159 D CB 1.387 42.188 40.800 0.002 0.000 1.700 159 D HN 0.110 nan 8.370 nan 0.000 0.549 160 T N 1.095 115.674 114.554 0.041 0.000 2.836 160 T HA -0.263 4.088 4.350 0.000 0.000 0.268 160 T C 1.405 176.219 174.700 0.191 0.000 1.080 160 T CA 1.259 63.438 62.100 0.131 0.000 1.128 160 T CB -0.207 68.732 68.868 0.117 0.000 0.839 160 T HN 0.452 nan 8.240 nan 0.000 0.507 161 K N 0.701 121.177 120.400 0.127 0.000 2.097 161 K HA 0.114 4.434 4.320 0.000 0.000 0.205 161 K C 0.759 177.481 176.600 0.203 0.000 1.050 161 K CA 0.751 57.119 56.287 0.136 0.000 0.938 161 K CB -0.249 32.304 32.500 0.088 0.000 0.718 161 K HN 0.424 nan 8.250 nan 0.000 0.442 162 L N 1.868 123.202 121.223 0.185 0.000 2.449 162 L HA 0.281 4.622 4.340 0.000 0.000 0.255 162 L C -0.822 176.248 176.870 0.334 0.000 1.167 162 L CA -0.626 54.361 54.840 0.244 0.000 1.090 162 L CB -0.125 41.864 42.059 -0.118 0.000 1.385 162 L HN -0.025 nan 8.230 nan 0.000 0.411 163 F N 0.931 121.067 119.950 0.311 0.000 2.669 163 F HA 0.728 5.255 4.527 0.000 0.000 0.315 163 F C -0.295 175.632 175.800 0.212 0.000 1.109 163 F CA -0.588 57.572 58.000 0.266 0.000 1.028 163 F CB 1.225 40.295 39.000 0.116 0.000 1.287 163 F HN 0.225 nan 8.300 nan 0.000 0.452 164 G N 2.912 111.639 108.800 -0.123 0.000 2.325 164 G HA2 0.428 4.388 3.960 0.000 0.000 0.295 164 G HA3 0.428 4.388 3.960 0.000 0.000 0.295 164 G C -2.055 172.627 174.900 -0.362 0.000 1.274 164 G CA -0.804 44.099 45.100 -0.329 0.000 0.857 164 G HN 0.483 nan 8.290 nan 0.000 0.499 165 F N 0.629 120.538 119.950 -0.069 0.000 2.370 165 F HA 0.376 4.903 4.527 0.000 0.000 0.324 165 F C 1.807 177.599 175.800 -0.012 0.000 1.116 165 F CA -0.350 57.633 58.000 -0.028 0.000 1.123 165 F CB 1.085 40.060 39.000 -0.042 0.000 1.238 165 F HN 0.522 nan 8.300 nan 0.000 0.536 166 N N 0.739 119.543 118.700 0.173 0.000 2.051 166 N HA -0.175 4.565 4.740 0.000 0.000 0.192 166 N C 1.993 177.532 175.510 0.047 0.000 1.049 166 N CA 1.082 54.175 53.050 0.071 0.000 0.845 166 N CB -0.365 38.147 38.487 0.043 0.000 1.031 166 N HN 0.768 nan 8.380 nan 0.000 0.425 167 E N 0.715 120.951 120.200 0.060 0.000 2.324 167 E HA -0.272 4.078 4.350 0.000 0.000 0.205 167 E C 1.834 178.439 176.600 0.008 0.000 1.031 167 E CA 2.063 58.473 56.400 0.018 0.000 0.836 167 E CB -1.295 28.407 29.700 0.002 0.000 0.742 167 E HN 0.477 nan 8.360 nan 0.000 0.491 168 T N -1.973 112.604 114.554 0.039 0.000 3.018 168 T HA 0.203 4.553 4.350 0.000 0.000 0.246 168 T C 2.075 176.765 174.700 -0.016 0.000 1.026 168 T CA 0.538 62.649 62.100 0.020 0.000 1.081 168 T CB -0.175 68.728 68.868 0.059 0.000 0.970 168 T HN 0.369 nan 8.240 nan 0.000 0.475 169 L N 1.384 122.585 121.223 -0.037 0.000 2.056 169 L HA 0.114 4.454 4.340 0.000 0.000 0.207 169 L C 3.136 179.907 176.870 -0.165 0.000 1.078 169 L CA 2.101 56.856 54.840 -0.142 0.000 0.749 169 L CB -1.039 40.883 42.059 -0.229 0.000 0.901 169 L HN 0.492 nan 8.230 nan 0.000 0.433 170 D N -1.270 119.058 120.400 -0.121 0.000 2.123 170 D HA 0.085 4.725 4.640 0.000 0.000 0.200 170 D C 1.198 177.453 176.300 -0.076 0.000 0.976 170 D CA 1.113 55.049 54.000 -0.106 0.000 0.831 170 D CB 0.144 40.896 40.800 -0.079 0.000 0.974 170 D HN 0.288 nan 8.370 nan 0.000 0.469 171 S N 0.000 115.666 115.700 -0.056 0.000 2.498 171 S HA 0.000 4.470 4.470 0.000 0.000 0.327 171 S CA 0.000 58.175 58.200 -0.041 0.000 1.107 171 S CB 0.000 63.175 63.200 -0.042 0.000 0.593 171 S HN 0.000 nan 8.310 nan 0.000 0.517