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 2vzw_1_B DATA FIRST_RESID 60 DATA SEQUENCE GKLDATLRAI VHTAAELVDA RYGALGVRGY DHRLVEFVYE GIDEETRHLI DATA SEQUENCE GSLPEGRGVL GALIEEPKPI RLDDISRHPA SVGFPLHHPP MRTFLGVPVR DATA SEQUENCE IRDEVFGNLY LTEKADGQPF SDDDEVLVQA LAAAAGIAVD NARLFEESR 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 60 G HA2 0.000 nan 3.960 nan 0.000 0.244 60 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 60 G C 0.000 174.883 174.900 -0.029 0.000 0.946 60 G CA 0.000 45.084 45.100 -0.028 0.000 0.502 61 K N -1.506 118.876 120.400 -0.029 0.000 3.587 61 K HA -0.258 4.062 4.320 -0.000 0.000 0.294 61 K C 1.692 178.273 176.600 -0.032 0.000 1.279 61 K CA 1.065 57.335 56.287 -0.028 0.000 1.004 61 K CB -1.321 31.165 32.500 -0.023 0.000 1.276 61 K HN 0.433 nan 8.250 nan 0.000 0.459 62 L N 2.095 123.295 121.223 -0.038 0.000 1.971 62 L HA -0.215 4.125 4.340 -0.000 0.000 0.215 62 L C 1.968 178.815 176.870 -0.039 0.000 1.072 62 L CA 2.827 57.642 54.840 -0.042 0.000 0.758 62 L CB -0.564 41.460 42.059 -0.058 0.000 0.889 62 L HN 0.306 nan 8.230 nan 0.000 0.433 63 D N -0.914 119.462 120.400 -0.041 0.000 2.104 63 D HA -0.203 4.436 4.640 -0.000 0.000 0.194 63 D C 2.092 178.362 176.300 -0.050 0.000 0.994 63 D CA 1.556 55.530 54.000 -0.044 0.000 0.830 63 D CB -0.134 40.641 40.800 -0.042 0.000 0.959 63 D HN 0.494 nan 8.370 nan 0.000 0.452 64 A N -0.497 122.296 122.820 -0.046 0.000 1.883 64 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 64 A C 2.391 179.952 177.584 -0.038 0.000 1.186 64 A CA 2.413 54.423 52.037 -0.046 0.000 0.624 64 A CB -1.242 17.735 19.000 -0.038 0.000 0.822 64 A HN 0.354 nan 8.150 nan 0.000 0.444 65 T N 0.589 115.125 114.554 -0.030 0.000 2.665 65 T HA -0.152 4.198 4.350 -0.000 0.000 0.268 65 T C 1.813 176.500 174.700 -0.021 0.000 1.035 65 T CA 1.693 63.780 62.100 -0.021 0.000 1.151 65 T CB -0.441 68.417 68.868 -0.017 0.000 0.862 65 T HN 0.397 nan 8.240 nan 0.000 0.438 66 L N 0.137 121.343 121.223 -0.028 0.000 2.027 66 L HA -0.032 4.308 4.340 -0.000 0.000 0.206 66 L C 2.922 179.762 176.870 -0.051 0.000 1.074 66 L CA 1.293 56.114 54.840 -0.031 0.000 0.745 66 L CB -0.519 41.523 42.059 -0.028 0.000 0.898 66 L HN 0.138 nan 8.230 nan 0.000 0.433 67 R N 0.246 120.706 120.500 -0.068 0.000 2.083 67 R HA -0.172 4.168 4.340 -0.000 0.000 0.237 67 R C 2.472 178.751 176.300 -0.035 0.000 1.137 67 R CA 1.448 57.496 56.100 -0.087 0.000 0.951 67 R CB -0.639 29.593 30.300 -0.114 0.000 0.851 67 R HN 0.367 nan 8.270 nan 0.000 0.434 68 A N 1.330 124.139 122.820 -0.017 0.000 1.883 68 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 68 A C 2.189 179.787 177.584 0.023 0.000 1.186 68 A CA 1.451 53.502 52.037 0.023 0.000 0.624 68 A CB -0.567 18.437 19.000 0.007 0.000 0.822 68 A HN 0.207 nan 8.150 nan 0.000 0.444 69 I N -0.662 119.905 120.570 -0.006 0.000 2.142 69 I HA -0.238 3.932 4.170 -0.000 0.000 0.240 69 I C 2.425 178.523 176.117 -0.033 0.000 1.078 69 I CA 1.352 62.640 61.300 -0.019 0.000 1.343 69 I CB -0.308 37.682 38.000 -0.017 0.000 1.046 69 I HN 0.181 nan 8.210 nan 0.000 0.405 70 V N 0.335 120.226 119.914 -0.039 0.000 2.255 70 V HA -0.372 3.747 4.120 -0.000 0.000 0.247 70 V C 2.512 178.593 176.094 -0.020 0.000 1.051 70 V CA 2.497 64.762 62.300 -0.058 0.000 1.018 70 V CB -0.958 30.807 31.823 -0.097 0.000 0.641 70 V HN 0.500 nan 8.190 nan 0.000 0.445 71 H N 0.613 119.631 119.070 -0.086 0.000 2.319 71 H HA -0.181 4.375 4.556 -0.000 0.000 0.297 71 H C 2.344 177.640 175.328 -0.053 0.000 1.097 71 H CA 2.527 58.533 56.048 -0.071 0.000 1.285 71 H CB -0.560 29.160 29.762 -0.070 0.000 1.368 71 H HN 0.360 nan 8.280 nan 0.000 0.495 72 T N 0.342 114.781 114.554 -0.192 0.000 2.821 72 T HA -0.064 4.286 4.350 -0.000 0.000 0.267 72 T C 2.176 176.778 174.700 -0.164 0.000 1.046 72 T CA 1.122 63.089 62.100 -0.222 0.000 1.139 72 T CB -0.632 68.172 68.868 -0.107 0.000 0.871 72 T HN 0.555 nan 8.240 nan 0.000 0.454 73 A N 1.612 124.363 122.820 -0.115 0.000 1.858 73 A HA 0.106 4.426 4.320 -0.000 0.000 0.216 73 A C 2.663 180.193 177.584 -0.090 0.000 1.190 73 A CA 1.925 53.905 52.037 -0.095 0.000 0.617 73 A CB -1.248 17.698 19.000 -0.091 0.000 0.827 73 A HN 0.497 nan 8.150 nan 0.000 0.443 74 A N -0.726 122.040 122.820 -0.090 0.000 1.908 74 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 74 A C 2.005 179.555 177.584 -0.056 0.000 1.181 74 A CA 2.145 54.152 52.037 -0.050 0.000 0.627 74 A CB -0.495 18.490 19.000 -0.024 0.000 0.818 74 A HN 0.610 nan 8.150 nan 0.000 0.445 75 E N -0.994 119.125 120.200 -0.134 0.000 2.051 75 E HA -0.051 4.299 4.350 -0.000 0.000 0.189 75 E C 1.748 178.299 176.600 -0.081 0.000 0.979 75 E CA 0.589 56.908 56.400 -0.135 0.000 0.803 75 E CB -0.174 29.367 29.700 -0.266 0.000 0.761 75 E HN 0.341 nan 8.360 nan 0.000 0.451 76 L N -0.086 121.085 121.223 -0.088 0.000 2.265 76 L HA -0.079 4.261 4.340 -0.000 0.000 0.215 76 L C 1.559 178.424 176.870 -0.009 0.000 1.117 76 L CA 1.198 56.008 54.840 -0.050 0.000 0.782 76 L CB 0.105 42.129 42.059 -0.057 0.000 0.914 76 L HN 0.083 nan 8.230 nan 0.000 0.441 77 V N -1.421 118.501 119.914 0.015 0.000 3.528 77 V HA 0.105 4.225 4.120 -0.000 0.000 0.294 77 V C 0.623 176.806 176.094 0.147 0.000 1.404 77 V CA 0.138 62.494 62.300 0.093 0.000 1.065 77 V CB -0.175 31.688 31.823 0.066 0.000 0.904 77 V HN 0.402 nan 8.190 nan 0.000 0.435 78 D N 0.754 121.193 120.400 0.065 0.000 2.983 78 D HA -0.185 4.455 4.640 -0.000 0.000 0.225 78 D C 0.577 176.911 176.300 0.057 0.000 1.174 78 D CA 0.962 54.985 54.000 0.038 0.000 0.831 78 D CB -0.407 40.397 40.800 0.007 0.000 1.104 78 D HN 0.575 nan 8.370 nan 0.000 0.421 79 A N 0.097 122.998 122.820 0.135 0.000 2.388 79 A HA 0.285 4.605 4.320 -0.000 0.000 0.257 79 A C 1.398 178.986 177.584 0.005 0.000 1.095 79 A CA -0.018 52.118 52.037 0.165 0.000 0.791 79 A CB 0.797 19.973 19.000 0.294 0.000 1.029 79 A HN 0.235 nan 8.150 nan 0.000 0.489 80 R N 0.020 120.461 120.500 -0.098 0.000 2.153 80 R HA 0.014 4.354 4.340 -0.000 0.000 0.218 80 R C -0.813 175.199 176.300 -0.479 0.000 1.072 80 R CA 1.131 56.996 56.100 -0.391 0.000 0.990 80 R CB -0.008 29.892 30.300 -0.665 0.000 0.889 80 R HN 0.754 nan 8.270 nan 0.000 0.452 81 Y N -1.897 118.452 120.300 0.083 0.000 2.524 81 Y HA 0.590 5.140 4.550 -0.000 0.000 0.347 81 Y C 0.174 176.094 175.900 0.034 0.000 1.005 81 Y CA -0.968 57.168 58.100 0.060 0.000 1.025 81 Y CB 2.409 40.916 38.460 0.078 0.000 1.275 81 Y HN -0.051 nan 8.280 nan 0.000 0.460 82 G N 0.276 109.160 108.800 0.139 0.000 2.718 82 G HA2 0.803 4.763 3.960 -0.000 0.000 0.295 82 G HA3 0.803 4.763 3.960 -0.000 0.000 0.295 82 G C -2.007 172.779 174.900 -0.191 0.000 1.421 82 G CA -0.566 44.506 45.100 -0.047 0.000 0.902 82 G HN 0.889 nan 8.290 nan 0.000 0.501 83 A N 0.370 122.908 122.820 -0.469 0.000 2.594 83 A HA 0.855 5.175 4.320 -0.000 0.000 0.295 83 A C -1.810 175.376 177.584 -0.664 0.000 1.071 83 A CA -0.587 51.078 52.037 -0.621 0.000 0.685 83 A CB 1.864 20.424 19.000 -0.733 0.000 1.285 83 A HN 1.571 nan 8.150 nan 0.000 0.405 84 L N 1.466 122.483 121.223 -0.343 0.000 2.476 84 L HA 0.762 5.102 4.340 -0.000 0.000 0.269 84 L C -0.110 176.848 176.870 0.146 0.000 0.965 84 L CA -0.241 54.565 54.840 -0.058 0.000 0.845 84 L CB 1.905 43.937 42.059 -0.045 0.000 1.259 84 L HN 1.038 nan 8.230 nan 0.000 0.403 85 G N 3.940 112.956 108.800 0.360 0.000 2.513 85 G HA2 0.621 4.580 3.960 -0.000 0.000 0.317 85 G HA3 0.621 4.580 3.960 -0.000 0.000 0.317 85 G C -1.557 173.526 174.900 0.306 0.000 1.277 85 G CA -0.423 44.945 45.100 0.447 0.000 0.955 85 G HN 0.358 nan 8.290 nan 0.000 0.484 86 V N 2.818 122.888 119.914 0.260 0.000 2.448 86 V HA 0.531 4.651 4.120 -0.000 0.000 0.295 86 V C 0.133 176.362 176.094 0.225 0.000 1.025 86 V CA -0.829 61.615 62.300 0.239 0.000 0.859 86 V CB 1.427 33.378 31.823 0.213 0.000 0.988 86 V HN 0.770 nan 8.190 nan 0.000 0.431 87 R N 2.126 122.758 120.500 0.219 0.000 2.758 87 R HA 0.759 5.099 4.340 -0.000 0.000 0.265 87 R C 0.381 176.806 176.300 0.209 0.000 1.016 87 R CA -0.512 55.699 56.100 0.185 0.000 1.040 87 R CB 1.869 32.266 30.300 0.163 0.000 1.152 87 R HN 0.835 nan 8.270 nan 0.000 0.503 88 G N -0.231 108.654 108.800 0.141 0.000 2.568 88 G HA2 0.176 4.136 3.960 -0.000 0.000 0.293 88 G HA3 0.176 4.136 3.960 -0.000 0.000 0.293 88 G C -0.220 174.687 174.900 0.011 0.000 1.347 88 G CA -0.475 44.683 45.100 0.096 0.000 1.039 88 G HN 0.600 nan 8.290 nan 0.000 0.523 89 Y N -0.113 120.238 120.300 0.084 0.000 2.616 89 Y HA 0.032 4.582 4.550 -0.000 0.000 0.296 89 Y C 2.011 177.716 175.900 -0.326 0.000 1.154 89 Y CA 1.045 59.098 58.100 -0.079 0.000 1.325 89 Y CB 0.261 38.726 38.460 0.009 0.000 1.007 89 Y HN 0.477 nan 8.280 nan 0.000 0.542 90 D N -2.404 117.940 120.400 -0.094 0.000 2.440 90 D HA -0.017 4.623 4.640 -0.000 0.000 0.216 90 D C 0.059 176.304 176.300 -0.093 0.000 1.150 90 D CA 0.013 53.936 54.000 -0.129 0.000 0.832 90 D CB -0.532 40.276 40.800 0.015 0.000 0.992 90 D HN 0.338 nan 8.370 nan 0.000 0.502 91 H N -0.549 118.575 119.070 0.090 0.000 3.415 91 H HA -0.136 4.419 4.556 -0.000 0.000 0.213 91 H C -0.192 175.162 175.328 0.044 0.000 1.091 91 H CA 0.883 56.965 56.048 0.058 0.000 1.182 91 H CB -1.564 28.223 29.762 0.041 0.000 1.160 91 H HN 0.406 nan 8.280 nan 0.000 0.319 92 R N 0.470 121.037 120.500 0.112 0.000 2.573 92 R HA 0.532 4.872 4.340 -0.000 0.000 0.272 92 R C 0.639 176.985 176.300 0.076 0.000 1.009 92 R CA -1.088 55.056 56.100 0.074 0.000 1.059 92 R CB 1.485 31.815 30.300 0.051 0.000 1.112 92 R HN -0.060 nan 8.270 nan 0.000 0.517 93 L N 1.264 122.521 121.223 0.056 0.000 2.453 93 L HA -0.008 4.332 4.340 -0.000 0.000 0.272 93 L C 1.471 178.391 176.870 0.083 0.000 1.182 93 L CA 0.091 54.981 54.840 0.083 0.000 0.858 93 L CB 0.817 42.915 42.059 0.066 0.000 1.120 93 L HN 0.469 nan 8.230 nan 0.000 0.474 94 V N 1.427 121.400 119.914 0.098 0.000 2.922 94 V HA 0.201 4.321 4.120 -0.000 0.000 0.242 94 V C 0.202 176.336 176.094 0.067 0.000 1.094 94 V CA 0.859 63.189 62.300 0.051 0.000 1.106 94 V CB 0.352 32.170 31.823 -0.009 0.000 0.799 94 V HN 0.796 nan 8.190 nan 0.000 0.474 95 E N 0.221 120.494 120.200 0.121 0.000 2.278 95 E HA 0.362 4.712 4.350 -0.000 0.000 0.272 95 E C -1.855 174.907 176.600 0.269 0.000 0.890 95 E CA -0.346 56.139 56.400 0.140 0.000 0.770 95 E CB 2.235 31.984 29.700 0.081 0.000 1.212 95 E HN 0.182 nan 8.360 nan 0.000 0.415 96 F N 2.587 122.589 119.950 0.087 0.000 2.612 96 F HA 0.358 4.885 4.527 -0.000 0.000 0.332 96 F C -1.415 174.462 175.800 0.130 0.000 1.167 96 F CA -0.875 57.204 58.000 0.132 0.000 0.970 96 F CB 1.039 40.137 39.000 0.164 0.000 1.234 96 F HN 0.145 nan 8.300 nan 0.000 0.453 97 V N 7.214 126.957 119.914 -0.285 0.000 2.513 97 V HA 0.557 4.677 4.120 -0.000 0.000 0.299 97 V C -1.024 174.770 176.094 -0.499 0.000 1.035 97 V CA -0.802 61.290 62.300 -0.346 0.000 0.889 97 V CB 1.336 33.033 31.823 -0.210 0.000 0.988 97 V HN 0.633 nan 8.190 nan 0.000 0.440 98 Y N 1.052 121.097 120.300 -0.425 0.000 2.571 98 Y HA 0.872 5.422 4.550 -0.000 0.000 0.341 98 Y C -0.794 174.997 175.900 -0.182 0.000 1.076 98 Y CA -1.374 56.499 58.100 -0.379 0.000 1.029 98 Y CB 1.818 40.010 38.460 -0.447 0.000 1.308 98 Y HN 0.632 nan 8.280 nan 0.000 0.461 99 E N 0.709 120.926 120.200 0.029 0.000 2.272 99 E HA 0.593 4.943 4.350 -0.000 0.000 0.269 99 E C 0.244 176.947 176.600 0.172 0.000 0.877 99 E CA -0.380 56.043 56.400 0.038 0.000 0.755 99 E CB 1.672 31.376 29.700 0.006 0.000 1.192 99 E HN 1.357 nan 8.360 nan 0.000 0.422 100 G N 3.378 112.268 108.800 0.150 0.000 2.192 100 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.193 100 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.193 100 G C -0.082 174.967 174.900 0.248 0.000 0.999 100 G CA 0.047 45.241 45.100 0.157 0.000 0.659 100 G HN 0.705 nan 8.290 nan 0.000 0.503 101 I N -0.809 119.908 120.570 0.245 0.000 2.608 101 I HA 0.751 4.920 4.170 -0.000 0.000 0.295 101 I C 0.233 176.437 176.117 0.145 0.000 1.049 101 I CA -1.194 60.217 61.300 0.185 0.000 1.063 101 I CB 1.640 39.697 38.000 0.096 0.000 1.248 101 I HN 0.041 nan 8.210 nan 0.000 0.424 102 D N 4.027 124.484 120.400 0.095 0.000 2.274 102 D HA 0.046 4.686 4.640 -0.000 0.000 0.256 102 D C 0.409 176.757 176.300 0.079 0.000 1.274 102 D CA 0.163 54.206 54.000 0.073 0.000 0.998 102 D CB 0.539 41.367 40.800 0.046 0.000 1.139 102 D HN 0.613 nan 8.370 nan 0.000 0.540 103 E N -0.986 119.250 120.200 0.061 0.000 2.175 103 E HA 0.066 4.416 4.350 -0.000 0.000 0.195 103 E C 0.693 177.325 176.600 0.054 0.000 0.934 103 E CA 0.908 57.348 56.400 0.066 0.000 0.870 103 E CB -1.000 28.729 29.700 0.047 0.000 0.838 103 E HN 0.731 nan 8.360 nan 0.000 0.474 104 E N 1.135 121.349 120.200 0.024 0.000 2.436 104 E HA 0.151 4.501 4.350 -0.000 0.000 0.262 104 E C 0.676 177.283 176.600 0.012 0.000 1.063 104 E CA 0.972 57.379 56.400 0.011 0.000 0.944 104 E CB -0.499 29.201 29.700 -0.001 0.000 0.950 104 E HN 0.210 nan 8.360 nan 0.000 0.444 105 T N -0.007 114.536 114.554 -0.019 0.000 13.633 105 T HA -0.307 4.042 4.350 -0.000 0.000 0.418 105 T C 1.817 176.496 174.700 -0.035 0.000 1.445 105 T CA 1.290 63.379 62.100 -0.018 0.000 2.355 105 T CB -1.230 67.638 68.868 0.001 0.000 2.781 105 T HN 0.659 nan 8.240 nan 0.000 0.495 106 R N 1.058 121.543 120.500 -0.026 0.000 2.082 106 R HA -0.128 4.212 4.340 -0.000 0.000 0.234 106 R C 2.155 178.452 176.300 -0.006 0.000 1.136 106 R CA 2.597 58.662 56.100 -0.059 0.000 0.935 106 R CB -1.032 29.243 30.300 -0.042 0.000 0.842 106 R HN 0.799 nan 8.270 nan 0.000 0.430 107 H N 0.232 119.280 119.070 -0.037 0.000 2.353 107 H HA -0.109 4.447 4.556 -0.000 0.000 0.298 107 H C 2.039 177.328 175.328 -0.066 0.000 1.103 107 H CA 1.848 57.875 56.048 -0.036 0.000 1.293 107 H CB 0.095 29.839 29.762 -0.031 0.000 1.372 107 H HN 0.192 nan 8.280 nan 0.000 0.501 108 L N 0.082 121.271 121.223 -0.058 0.000 2.341 108 L HA -0.062 4.278 4.340 -0.000 0.000 0.214 108 L C 2.466 179.269 176.870 -0.112 0.000 1.115 108 L CA 0.056 54.768 54.840 -0.213 0.000 0.820 108 L CB -0.025 41.725 42.059 -0.515 0.000 0.944 108 L HN 0.219 nan 8.230 nan 0.000 0.452 109 I N -0.526 120.028 120.570 -0.026 0.000 2.127 109 I HA -0.218 3.952 4.170 -0.000 0.000 0.241 109 I C 1.798 177.926 176.117 0.018 0.000 1.075 109 I CA 1.425 62.759 61.300 0.055 0.000 1.334 109 I CB -0.587 37.437 38.000 0.039 0.000 1.040 109 I HN 0.452 nan 8.210 nan 0.000 0.405 110 G N -0.293 108.474 108.800 -0.056 0.000 2.848 110 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.246 110 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.246 110 G C 0.188 175.050 174.900 -0.063 0.000 1.374 110 G CA -0.040 45.003 45.100 -0.095 0.000 0.982 110 G HN 0.268 nan 8.290 nan 0.000 0.563 111 S N 1.533 117.209 115.700 -0.041 0.000 2.575 111 S HA 0.332 4.802 4.470 -0.000 0.000 0.295 111 S C 1.100 175.669 174.600 -0.052 0.000 1.267 111 S CA -0.003 58.173 58.200 -0.040 0.000 1.074 111 S CB -0.102 63.081 63.200 -0.028 0.000 0.829 111 S HN 0.592 nan 8.310 nan 0.000 0.497 112 L N 5.670 126.841 121.223 -0.087 0.000 2.506 112 L HA 0.124 4.464 4.340 -0.000 0.000 0.281 112 L C -1.469 175.277 176.870 -0.207 0.000 1.228 112 L CA -1.447 53.275 54.840 -0.198 0.000 0.850 112 L CB -0.346 41.583 42.059 -0.218 0.000 1.110 112 L HN 0.444 nan 8.230 nan 0.000 0.496 113 P HA 0.012 nan 4.420 nan 0.000 0.267 113 P C -0.359 176.859 177.300 -0.136 0.000 1.200 113 P CA -0.026 62.976 63.100 -0.165 0.000 0.772 113 P CB 0.617 32.248 31.700 -0.115 0.000 0.855 114 E N 0.502 120.652 120.200 -0.084 0.000 2.474 114 E HA 0.177 4.527 4.350 -0.000 0.000 0.194 114 E C 0.957 177.524 176.600 -0.055 0.000 1.041 114 E CA 0.249 56.612 56.400 -0.061 0.000 0.874 114 E CB -0.240 29.431 29.700 -0.048 0.000 0.914 114 E HN 0.803 nan 8.360 nan 0.000 0.498 115 G N 2.074 110.833 108.800 -0.067 0.000 2.272 115 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.280 115 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.280 115 G C 0.597 175.440 174.900 -0.095 0.000 1.067 115 G CA 0.348 45.404 45.100 -0.074 0.000 0.902 115 G HN 0.226 nan 8.290 nan 0.000 0.500 116 R N -0.780 119.656 120.500 -0.107 0.000 2.223 116 R HA 0.254 4.594 4.340 -0.000 0.000 0.198 116 R C 2.029 178.252 176.300 -0.128 0.000 0.984 116 R CA 1.130 57.166 56.100 -0.106 0.000 1.018 116 R CB 0.298 30.538 30.300 -0.099 0.000 0.945 116 R HN 0.510 nan 8.270 nan 0.000 0.479 117 G N -0.883 107.814 108.800 -0.171 0.000 3.364 117 G HA2 0.076 4.036 3.960 -0.000 0.000 0.191 117 G HA3 0.076 4.036 3.960 -0.000 0.000 0.191 117 G C 0.864 175.598 174.900 -0.275 0.000 1.352 117 G CA -0.281 44.697 45.100 -0.202 0.000 0.758 117 G HN -0.100 nan 8.290 nan 0.000 0.730 118 V N 1.006 120.670 119.914 -0.416 0.000 2.363 118 V HA -0.213 3.906 4.120 -0.000 0.000 0.254 118 V C 2.966 178.777 176.094 -0.471 0.000 1.074 118 V CA 1.902 63.820 62.300 -0.637 0.000 1.069 118 V CB -0.762 30.524 31.823 -0.896 0.000 0.659 118 V HN 0.388 nan 8.190 nan 0.000 0.455 119 L N 0.349 121.343 121.223 -0.382 0.000 2.131 119 L HA -0.061 4.279 4.340 -0.000 0.000 0.210 119 L C 2.470 179.231 176.870 -0.181 0.000 1.092 119 L CA 1.780 56.439 54.840 -0.300 0.000 0.759 119 L CB -0.751 41.122 42.059 -0.310 0.000 0.903 119 L HN 0.444 nan 8.230 nan 0.000 0.435 120 G N -1.605 107.098 108.800 -0.162 0.000 2.494 120 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.216 120 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.216 120 G C 1.765 176.609 174.900 -0.094 0.000 1.140 120 G CA 0.513 45.547 45.100 -0.110 0.000 0.801 120 G HN 0.406 nan 8.290 nan 0.000 0.536 121 A N 0.987 123.736 122.820 -0.119 0.000 1.940 121 A HA -0.119 4.201 4.320 -0.000 0.000 0.221 121 A C 2.326 179.884 177.584 -0.043 0.000 1.190 121 A CA 1.475 53.467 52.037 -0.074 0.000 0.647 121 A CB -0.516 18.405 19.000 -0.132 0.000 0.821 121 A HN 0.371 nan 8.150 nan 0.000 0.457 122 L N -1.273 119.917 121.223 -0.055 0.000 2.201 122 L HA -0.106 4.234 4.340 -0.000 0.000 0.212 122 L C 2.366 179.231 176.870 -0.008 0.000 1.105 122 L CA 0.800 55.636 54.840 -0.006 0.000 0.775 122 L CB -0.271 41.798 42.059 0.017 0.000 0.913 122 L HN 0.448 nan 8.230 nan 0.000 0.440 123 I N -0.425 120.128 120.570 -0.027 0.000 2.188 123 I HA -0.236 3.934 4.170 -0.000 0.000 0.237 123 I C 2.143 178.241 176.117 -0.032 0.000 1.073 123 I CA 1.176 62.460 61.300 -0.026 0.000 1.359 123 I CB 0.020 37.996 38.000 -0.039 0.000 1.083 123 I HN 0.117 nan 8.210 nan 0.000 0.412 124 E N 0.577 120.754 120.200 -0.039 0.000 2.347 124 E HA -0.135 4.215 4.350 -0.000 0.000 0.196 124 E C 0.040 176.626 176.600 -0.024 0.000 1.008 124 E CA 0.444 56.822 56.400 -0.037 0.000 0.852 124 E CB 0.126 29.801 29.700 -0.041 0.000 0.783 124 E HN 0.518 nan 8.360 nan 0.000 0.505 125 E N -0.448 119.743 120.200 -0.016 0.000 2.302 125 E HA 0.226 4.575 4.350 -0.000 0.000 0.263 125 E C -2.652 173.946 176.600 -0.003 0.000 0.897 125 E CA -2.198 54.197 56.400 -0.008 0.000 0.809 125 E CB 1.629 31.330 29.700 0.001 0.000 1.270 125 E HN -0.286 nan 8.360 nan 0.000 0.410 126 P HA -0.238 nan 4.420 nan 0.000 0.242 126 P C -0.132 177.174 177.300 0.010 0.000 1.395 126 P CA 1.625 64.722 63.100 -0.006 0.000 1.126 126 P CB -0.334 31.355 31.700 -0.018 0.000 0.577 127 K N -3.304 117.102 120.400 0.009 0.000 7.390 127 K HA -0.169 4.151 4.320 -0.000 0.000 0.590 127 K C -2.608 174.012 176.600 0.034 0.000 2.585 127 K CA 0.827 57.127 56.287 0.020 0.000 2.008 127 K CB -3.232 29.283 32.500 0.024 0.000 1.971 127 K HN 0.477 nan 8.250 nan 0.000 0.280 128 P HA 0.593 nan 4.420 nan 0.000 0.274 128 P C -0.305 177.041 177.300 0.078 0.000 1.231 128 P CA -0.546 62.577 63.100 0.039 0.000 0.790 128 P CB 0.542 32.249 31.700 0.011 0.000 0.951 129 I N 2.272 122.915 120.570 0.122 0.000 2.389 129 I HA 0.433 4.603 4.170 -0.000 0.000 0.288 129 I C 0.488 176.746 176.117 0.235 0.000 0.999 129 I CA -0.455 60.977 61.300 0.220 0.000 1.129 129 I CB 1.511 39.696 38.000 0.308 0.000 1.288 129 I HN 0.152 nan 8.210 nan 0.000 0.444 130 R N 7.468 128.098 120.500 0.218 0.000 2.451 130 R HA 0.732 5.072 4.340 -0.000 0.000 0.307 130 R C -1.888 174.578 176.300 0.276 0.000 0.965 130 R CA -0.470 55.766 56.100 0.225 0.000 0.865 130 R CB 1.016 31.407 30.300 0.152 0.000 1.174 130 R HN 0.607 nan 8.270 nan 0.000 0.455 131 L N 3.333 124.775 121.223 0.365 0.000 2.381 131 L HA 0.385 4.725 4.340 -0.000 0.000 0.268 131 L C 0.122 177.153 176.870 0.269 0.000 0.997 131 L CA -0.975 54.043 54.840 0.296 0.000 0.818 131 L CB 2.234 44.474 42.059 0.302 0.000 1.310 131 L HN 0.576 nan 8.230 nan 0.000 0.416 132 D N 0.266 120.771 120.400 0.174 0.000 2.224 132 D HA -0.053 4.587 4.640 -0.000 0.000 0.205 132 D C -0.022 176.354 176.300 0.127 0.000 0.965 132 D CA 1.496 55.568 54.000 0.121 0.000 0.852 132 D CB 0.337 41.185 40.800 0.081 0.000 0.947 132 D HN 0.392 nan 8.370 nan 0.000 0.494 133 D N -0.972 119.514 120.400 0.143 0.000 2.354 133 D HA 0.130 4.770 4.640 -0.000 0.000 0.230 133 D C 1.067 177.443 176.300 0.127 0.000 1.361 133 D CA -0.403 53.674 54.000 0.129 0.000 0.992 133 D CB 0.597 41.450 40.800 0.088 0.000 1.409 133 D HN -0.172 nan 8.370 nan 0.000 0.573 134 I N 1.454 122.112 120.570 0.146 0.000 2.181 134 I HA -0.365 3.805 4.170 -0.000 0.000 0.247 134 I C 2.200 178.321 176.117 0.006 0.000 1.081 134 I CA 2.001 63.336 61.300 0.058 0.000 1.340 134 I CB 0.037 38.086 38.000 0.081 0.000 1.036 134 I HN 0.395 nan 8.210 nan 0.000 0.417 135 S N -0.104 115.612 115.700 0.025 0.000 2.489 135 S HA -0.010 4.460 4.470 -0.000 0.000 0.228 135 S C 1.691 176.294 174.600 0.005 0.000 0.995 135 S CA 0.188 58.381 58.200 -0.012 0.000 0.934 135 S CB -0.254 62.947 63.200 0.002 0.000 0.771 135 S HN 0.426 nan 8.310 nan 0.000 0.522 136 R N 1.016 121.535 120.500 0.031 0.000 2.391 136 R HA 0.203 4.542 4.340 -0.000 0.000 0.249 136 R C 0.067 176.384 176.300 0.029 0.000 0.957 136 R CA -0.082 56.030 56.100 0.021 0.000 1.093 136 R CB -0.080 30.235 30.300 0.026 0.000 1.156 136 R HN 0.499 nan 8.270 nan 0.000 0.526 137 H N 2.154 121.192 119.070 -0.054 0.000 2.562 137 H HA 0.137 4.693 4.556 -0.000 0.000 0.314 137 H C -1.617 173.661 175.328 -0.083 0.000 1.079 137 H CA -2.199 53.806 56.048 -0.071 0.000 1.349 137 H CB 1.813 31.508 29.762 -0.113 0.000 1.432 137 H HN -0.086 nan 8.280 nan 0.000 0.479 138 P HA -0.084 nan 4.420 nan 0.000 0.229 138 P C 0.705 178.013 177.300 0.013 0.000 1.150 138 P CA 0.897 63.933 63.100 -0.108 0.000 0.765 138 P CB 0.188 31.776 31.700 -0.187 0.000 0.783 139 A N -0.497 122.481 122.820 0.263 0.000 2.115 139 A HA 0.090 4.410 4.320 -0.000 0.000 0.211 139 A C 1.299 178.865 177.584 -0.029 0.000 1.169 139 A CA 0.098 52.218 52.037 0.139 0.000 0.787 139 A CB -0.824 18.264 19.000 0.147 0.000 0.858 139 A HN 0.202 nan 8.150 nan 0.000 0.474 140 S N 0.285 115.955 115.700 -0.050 0.000 3.332 140 S HA 0.023 4.492 4.470 -0.000 0.000 0.395 140 S C 1.231 175.714 174.600 -0.196 0.000 1.180 140 S CA 0.553 58.644 58.200 -0.182 0.000 0.985 140 S CB 0.287 63.399 63.200 -0.146 0.000 0.694 140 S HN 1.105 nan 8.310 nan 0.000 0.502 141 V N 3.243 122.996 119.914 -0.268 0.000 3.431 141 V HA 0.612 4.732 4.120 -0.000 0.000 0.253 141 V C 1.341 177.267 176.094 -0.281 0.000 1.184 141 V CA 0.798 62.960 62.300 -0.231 0.000 1.104 141 V CB -1.305 30.397 31.823 -0.202 0.000 0.799 141 V HN 1.567 nan 8.190 nan 0.000 0.462 142 G N 0.538 109.057 108.800 -0.468 0.000 2.582 142 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.222 142 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.222 142 G C -0.903 173.522 174.900 -0.792 0.000 1.311 142 G CA -0.279 44.439 45.100 -0.636 0.000 0.915 142 G HN 0.505 nan 8.290 nan 0.000 0.528 143 F N 1.203 121.043 119.950 -0.182 0.000 2.561 143 F HA 0.712 5.239 4.527 -0.000 0.000 0.321 143 F C -1.347 174.359 175.800 -0.156 0.000 1.065 143 F CA -1.573 56.258 58.000 -0.282 0.000 0.934 143 F CB 1.600 40.367 39.000 -0.388 0.000 1.215 143 F HN 0.507 nan 8.300 nan 0.000 0.471 144 P HA 0.296 nan 4.420 nan 0.000 0.276 144 P C -0.557 176.806 177.300 0.105 0.000 1.252 144 P CA -0.570 62.576 63.100 0.076 0.000 0.802 144 P CB 0.981 32.731 31.700 0.084 0.000 1.035 145 L N 1.170 122.418 121.223 0.042 0.000 2.506 145 L HA -0.098 4.242 4.340 -0.000 0.000 0.281 145 L C 1.045 177.922 176.870 0.011 0.000 1.228 145 L CA 0.662 55.459 54.840 -0.072 0.000 0.850 145 L CB -0.520 41.402 42.059 -0.228 0.000 1.110 145 L HN 0.738 nan 8.230 nan 0.000 0.496 146 H N -1.692 117.415 119.070 0.062 0.000 4.251 146 H HA -0.205 4.351 4.556 -0.000 0.000 0.125 146 H C 0.410 175.762 175.328 0.040 0.000 0.689 146 H CA 1.115 57.189 56.048 0.043 0.000 1.244 146 H CB -0.968 28.814 29.762 0.034 0.000 0.672 146 H HN 0.674 nan 8.280 nan 0.000 0.576 147 H N 3.012 122.102 119.070 0.034 0.000 2.652 147 H HA 0.201 4.757 4.556 -0.000 0.000 0.349 147 H C -2.392 172.808 175.328 -0.212 0.000 1.099 147 H CA -1.611 54.391 56.048 -0.076 0.000 1.417 147 H CB 0.774 30.526 29.762 -0.017 0.000 1.457 147 H HN 0.104 nan 8.280 nan 0.000 0.568 148 P HA 0.098 nan 4.420 nan 0.000 0.268 148 P C -2.563 174.502 177.300 -0.392 0.000 1.205 148 P CA -1.007 61.937 63.100 -0.260 0.000 0.771 148 P CB 0.111 31.511 31.700 -0.500 0.000 0.858 149 P HA 0.244 nan 4.420 nan 0.000 0.275 149 P C -0.811 176.357 177.300 -0.219 0.000 1.227 149 P CA 0.283 63.173 63.100 -0.350 0.000 0.781 149 P CB 0.655 32.314 31.700 -0.069 0.000 0.906 150 M N 2.312 121.802 119.600 -0.183 0.000 2.386 150 M HA 0.418 4.898 4.480 -0.000 0.000 0.293 150 M C 0.876 177.347 176.300 0.285 0.000 1.120 150 M CA -0.559 54.809 55.300 0.114 0.000 0.909 150 M CB 3.742 36.430 32.600 0.147 0.000 1.661 150 M HN 0.312 nan 8.290 nan 0.000 0.452 151 R N 0.508 121.163 120.500 0.258 0.000 2.342 151 R HA 0.229 4.569 4.340 -0.000 0.000 0.179 151 R C 0.036 176.490 176.300 0.257 0.000 0.989 151 R CA 0.768 57.006 56.100 0.229 0.000 1.125 151 R CB 0.457 30.848 30.300 0.151 0.000 1.211 151 R HN 0.846 nan 8.270 nan 0.000 0.568 152 T N -0.248 114.444 114.554 0.230 0.000 2.919 152 T HA 0.322 4.672 4.350 -0.000 0.000 0.302 152 T C -0.384 174.664 174.700 0.580 0.000 1.031 152 T CA -0.301 61.965 62.100 0.276 0.000 1.127 152 T CB 0.935 69.772 68.868 -0.052 0.000 0.952 152 T HN 0.125 nan 8.240 nan 0.000 0.540 153 F N 3.073 123.302 119.950 0.466 0.000 2.540 153 F HA 0.662 5.189 4.527 -0.000 0.000 0.317 153 F C -1.584 174.385 175.800 0.281 0.000 1.104 153 F CA -1.830 56.407 58.000 0.394 0.000 0.913 153 F CB 1.897 41.028 39.000 0.218 0.000 1.170 153 F HN 0.619 nan 8.300 nan 0.000 0.450 154 L N 5.714 126.352 121.223 -0.975 0.000 2.446 154 L HA 0.841 5.181 4.340 -0.000 0.000 0.268 154 L C -1.078 175.186 176.870 -1.010 0.000 0.975 154 L CA -0.218 54.047 54.840 -0.959 0.000 0.848 154 L CB 1.451 42.706 42.059 -1.341 0.000 1.225 154 L HN 0.707 nan 8.230 nan 0.000 0.410 155 G N 3.822 112.191 108.800 -0.718 0.000 2.617 155 G HA2 0.668 4.628 3.960 -0.000 0.000 0.306 155 G HA3 0.668 4.628 3.960 -0.000 0.000 0.306 155 G C -1.645 173.226 174.900 -0.049 0.000 1.360 155 G CA -0.270 44.648 45.100 -0.305 0.000 0.983 155 G HN 1.101 nan 8.290 nan 0.000 0.496 156 V N -0.130 119.783 119.914 -0.002 0.000 2.760 156 V HA 0.856 4.976 4.120 -0.000 0.000 0.309 156 V C -2.719 173.407 176.094 0.054 0.000 1.077 156 V CA -2.705 59.605 62.300 0.016 0.000 0.910 156 V CB 2.665 34.479 31.823 -0.015 0.000 1.008 156 V HN 0.628 nan 8.190 nan 0.000 0.424 157 P HA 0.153 nan 4.420 nan 0.000 0.268 157 P C -0.267 177.061 177.300 0.046 0.000 1.205 157 P CA 0.185 63.312 63.100 0.045 0.000 0.771 157 P CB 1.306 33.011 31.700 0.009 0.000 0.858 158 V N 5.588 125.548 119.914 0.078 0.000 2.432 158 V HA 0.346 4.466 4.120 -0.000 0.000 0.271 158 V C 0.958 177.079 176.094 0.044 0.000 1.046 158 V CA 0.205 62.563 62.300 0.098 0.000 0.945 158 V CB -0.047 31.877 31.823 0.167 0.000 0.992 158 V HN 0.748 nan 8.190 nan 0.000 0.471 159 R N 4.629 125.125 120.500 -0.007 0.000 2.690 159 R HA 0.758 5.098 4.340 -0.000 0.000 0.269 159 R C -1.907 174.304 176.300 -0.148 0.000 1.037 159 R CA -0.928 55.045 56.100 -0.212 0.000 0.877 159 R CB 1.944 32.118 30.300 -0.211 0.000 1.255 159 R HN 0.541 nan 8.270 nan 0.000 0.467 160 I N 1.454 121.851 120.570 -0.289 0.000 2.644 160 I HA 0.438 4.608 4.170 -0.000 0.000 0.291 160 I C 0.050 176.088 176.117 -0.131 0.000 1.180 160 I CA -0.603 60.635 61.300 -0.103 0.000 1.040 160 I CB 1.786 39.832 38.000 0.077 0.000 1.255 160 I HN 0.954 nan 8.210 nan 0.000 0.422 161 R N 3.359 123.821 120.500 -0.064 0.000 3.988 161 R HA -0.220 4.120 4.340 -0.000 0.000 0.345 161 R C -0.439 175.809 176.300 -0.086 0.000 0.241 161 R CA 1.766 57.835 56.100 -0.051 0.000 1.136 161 R CB -0.967 29.320 30.300 -0.022 0.000 1.014 161 R HN 0.683 nan 8.270 nan 0.000 0.555 162 D N 1.514 121.862 120.400 -0.088 0.000 2.388 162 D HA 0.128 4.768 4.640 -0.000 0.000 0.221 162 D C -0.457 175.750 176.300 -0.156 0.000 1.133 162 D CA 0.394 54.337 54.000 -0.096 0.000 0.831 162 D CB 0.273 41.041 40.800 -0.054 0.000 0.962 162 D HN 0.147 nan 8.370 nan 0.000 0.502 163 E N 0.608 120.648 120.200 -0.268 0.000 2.166 163 E HA 0.351 4.700 4.350 -0.000 0.000 0.275 163 E C -0.392 175.817 176.600 -0.651 0.000 0.941 163 E CA -0.758 55.369 56.400 -0.455 0.000 0.784 163 E CB 2.851 32.212 29.700 -0.565 0.000 1.115 163 E HN -0.194 nan 8.360 nan 0.000 0.399 164 V N 5.054 124.678 119.914 -0.485 0.000 2.350 164 V HA 0.274 4.394 4.120 -0.000 0.000 0.285 164 V C 0.416 176.352 176.094 -0.263 0.000 1.014 164 V CA -0.263 61.827 62.300 -0.349 0.000 0.831 164 V CB 0.550 32.281 31.823 -0.154 0.000 1.000 164 V HN 0.697 nan 8.190 nan 0.000 0.433 165 F N 2.521 122.424 119.950 -0.078 0.000 2.505 165 F HA 0.531 5.058 4.527 -0.000 0.000 0.289 165 F C 1.522 177.326 175.800 0.007 0.000 1.101 165 F CA 0.646 58.586 58.000 -0.100 0.000 1.446 165 F CB 0.900 39.900 39.000 0.001 0.000 1.123 165 F HN 0.685 nan 8.300 nan 0.000 0.564 166 G N -0.067 108.860 108.800 0.210 0.000 2.393 166 G HA2 0.287 4.247 3.960 -0.000 0.000 0.264 166 G HA3 0.287 4.247 3.960 -0.000 0.000 0.264 166 G C -2.124 172.877 174.900 0.169 0.000 1.221 166 G CA -0.730 44.486 45.100 0.194 0.000 0.912 166 G HN 0.099 nan 8.290 nan 0.000 0.483 167 N N -1.223 117.613 118.700 0.226 0.000 2.329 167 N HA 0.725 5.465 4.740 -0.000 0.000 0.282 167 N C -1.551 174.148 175.510 0.315 0.000 1.198 167 N CA -0.762 52.436 53.050 0.248 0.000 0.790 167 N CB 2.368 41.010 38.487 0.257 0.000 1.579 167 N HN 0.935 nan 8.380 nan 0.000 0.475 168 L N 0.884 122.262 121.223 0.258 0.000 2.385 168 L HA 0.768 5.108 4.340 -0.000 0.000 0.273 168 L C -1.883 175.091 176.870 0.173 0.000 0.990 168 L CA -0.653 54.282 54.840 0.158 0.000 0.821 168 L CB 1.028 43.110 42.059 0.038 0.000 1.279 168 L HN 0.698 nan 8.230 nan 0.000 0.412 169 Y N 3.183 123.447 120.300 -0.059 0.000 2.544 169 Y HA 0.847 5.396 4.550 -0.000 0.000 0.342 169 Y C -1.847 173.954 175.900 -0.165 0.000 1.062 169 Y CA -1.875 56.111 58.100 -0.190 0.000 1.023 169 Y CB 1.132 39.553 38.460 -0.066 0.000 1.308 169 Y HN 0.485 nan 8.280 nan 0.000 0.457 170 L N 2.433 123.520 121.223 -0.228 0.000 2.388 170 L HA 0.907 5.247 4.340 -0.000 0.000 0.264 170 L C -0.406 176.488 176.870 0.040 0.000 0.998 170 L CA -0.575 54.172 54.840 -0.155 0.000 0.817 170 L CB 2.851 44.674 42.059 -0.393 0.000 1.338 170 L HN 0.987 nan 8.230 nan 0.000 0.414 171 T N -2.259 112.525 114.554 0.383 0.000 2.903 171 T HA 0.604 4.954 4.350 -0.000 0.000 0.299 171 T C -0.653 174.369 174.700 0.537 0.000 1.093 171 T CA -0.676 61.769 62.100 0.575 0.000 1.002 171 T CB 2.082 71.279 68.868 0.550 0.000 1.127 171 T HN 0.564 nan 8.240 nan 0.000 0.488 172 E N -0.256 120.171 120.200 0.379 0.000 2.372 172 E HA -0.138 4.212 4.350 -0.000 0.000 0.254 172 E C -0.192 176.411 176.600 0.004 0.000 1.102 172 E CA 0.323 56.821 56.400 0.163 0.000 0.740 172 E CB -1.147 28.702 29.700 0.248 0.000 1.292 172 E HN 0.896 nan 8.360 nan 0.000 0.394 173 K N 0.344 120.588 120.400 -0.261 0.000 2.543 173 K HA 0.105 4.425 4.320 -0.000 0.000 0.279 173 K C 0.589 177.089 176.600 -0.167 0.000 1.001 173 K CA 0.806 56.895 56.287 -0.330 0.000 1.088 173 K CB 0.370 32.425 32.500 -0.742 0.000 0.863 173 K HN 0.324 nan 8.250 nan 0.000 0.488 174 A N 4.308 127.068 122.820 -0.100 0.000 2.507 174 A HA 0.036 4.356 4.320 -0.000 0.000 0.235 174 A C 0.059 177.599 177.584 -0.075 0.000 1.070 174 A CA 0.511 52.504 52.037 -0.073 0.000 0.768 174 A CB 0.063 19.030 19.000 -0.055 0.000 1.011 174 A HN 1.025 nan 8.150 nan 0.000 0.502 175 D N -0.238 120.131 120.400 -0.053 0.000 3.076 175 D HA -0.210 4.429 4.640 -0.000 0.000 0.218 175 D C 0.984 177.255 176.300 -0.048 0.000 1.156 175 D CA 2.505 56.480 54.000 -0.043 0.000 0.921 175 D CB -1.769 39.008 40.800 -0.039 0.000 1.113 175 D HN 2.031 nan 8.370 nan 0.000 0.418 176 G N -0.200 108.566 108.800 -0.058 0.000 2.205 176 G HA2 -0.433 3.527 3.960 -0.000 0.000 0.269 176 G HA3 -0.433 3.527 3.960 -0.000 0.000 0.269 176 G C 0.368 175.220 174.900 -0.080 0.000 0.977 176 G CA 1.049 46.116 45.100 -0.055 0.000 0.652 176 G HN 0.563 nan 8.290 nan 0.000 0.539 177 Q N 0.824 120.564 119.800 -0.100 0.000 2.379 177 Q HA 0.246 4.585 4.340 -0.000 0.000 0.320 177 Q C -1.920 173.967 176.000 -0.189 0.000 1.153 177 Q CA 0.048 55.781 55.803 -0.117 0.000 0.993 177 Q CB 0.400 29.065 28.738 -0.121 0.000 1.265 177 Q HN 0.405 nan 8.270 nan 0.000 0.423 178 P HA 0.186 nan 4.420 nan 0.000 0.287 178 P C -1.013 176.184 177.300 -0.171 0.000 1.270 178 P CA -0.521 62.487 63.100 -0.153 0.000 0.844 178 P CB 0.570 32.255 31.700 -0.026 0.000 1.068 179 F N 0.534 120.507 119.950 0.037 0.000 2.553 179 F HA 0.165 4.692 4.527 -0.000 0.000 0.356 179 F C 1.809 177.621 175.800 0.020 0.000 1.142 179 F CA 0.798 58.810 58.000 0.020 0.000 1.322 179 F CB -0.019 38.986 39.000 0.009 0.000 1.126 179 F HN 0.288 nan 8.300 nan 0.000 0.599 180 S N 0.638 116.462 115.700 0.208 0.000 2.747 180 S HA 0.284 4.754 4.470 -0.000 0.000 0.300 180 S C 0.732 175.390 174.600 0.097 0.000 1.121 180 S CA -0.437 57.832 58.200 0.116 0.000 0.995 180 S CB 1.508 64.754 63.200 0.078 0.000 1.113 180 S HN 0.634 nan 8.310 nan 0.000 0.547 181 D N 0.297 120.735 120.400 0.063 0.000 2.097 181 D HA -0.188 4.452 4.640 -0.000 0.000 0.195 181 D C 1.409 177.729 176.300 0.034 0.000 0.989 181 D CA 1.747 55.773 54.000 0.044 0.000 0.827 181 D CB -0.388 40.433 40.800 0.034 0.000 0.966 181 D HN 0.614 nan 8.370 nan 0.000 0.456 182 D N -0.373 120.048 120.400 0.035 0.000 2.123 182 D HA -0.163 4.477 4.640 -0.000 0.000 0.196 182 D C 1.349 177.665 176.300 0.026 0.000 0.992 182 D CA 1.057 55.073 54.000 0.026 0.000 0.833 182 D CB -0.106 40.710 40.800 0.027 0.000 0.954 182 D HN 0.240 nan 8.370 nan 0.000 0.455 183 D N 0.382 120.812 120.400 0.051 0.000 2.123 183 D HA -0.175 4.465 4.640 -0.000 0.000 0.196 183 D C 1.908 178.202 176.300 -0.010 0.000 0.992 183 D CA 0.838 54.870 54.000 0.053 0.000 0.833 183 D CB -0.335 40.563 40.800 0.164 0.000 0.954 183 D HN 0.502 nan 8.370 nan 0.000 0.455 184 E N 0.473 120.670 120.200 -0.005 0.000 2.107 184 E HA -0.119 4.231 4.350 -0.000 0.000 0.191 184 E C 2.064 178.647 176.600 -0.028 0.000 0.982 184 E CA 0.591 56.969 56.400 -0.038 0.000 0.809 184 E CB 0.155 29.848 29.700 -0.011 0.000 0.756 184 E HN 0.002 nan 8.360 nan 0.000 0.459 185 V N 1.633 121.541 119.914 -0.009 0.000 2.255 185 V HA -0.301 3.818 4.120 -0.000 0.000 0.247 185 V C 2.587 178.672 176.094 -0.015 0.000 1.051 185 V CA 1.766 64.062 62.300 -0.008 0.000 1.018 185 V CB -0.542 31.281 31.823 0.001 0.000 0.641 185 V HN 0.351 nan 8.190 nan 0.000 0.445 186 L N -0.504 120.709 121.223 -0.017 0.000 2.013 186 L HA -0.217 4.123 4.340 -0.000 0.000 0.212 186 L C 2.476 179.325 176.870 -0.035 0.000 1.073 186 L CA 1.544 56.370 54.840 -0.023 0.000 0.753 186 L CB -0.602 41.443 42.059 -0.023 0.000 0.890 186 L HN 0.203 nan 8.230 nan 0.000 0.432 187 V N -0.718 119.163 119.914 -0.054 0.000 2.343 187 V HA -0.332 3.788 4.120 -0.000 0.000 0.247 187 V C 2.443 178.510 176.094 -0.045 0.000 1.051 187 V CA 1.751 64.008 62.300 -0.071 0.000 1.036 187 V CB -0.554 31.191 31.823 -0.130 0.000 0.654 187 V HN 0.505 nan 8.190 nan 0.000 0.451 188 Q N -0.356 119.423 119.800 -0.035 0.000 2.061 188 Q HA -0.221 4.118 4.340 -0.000 0.000 0.204 188 Q C 2.477 178.471 176.000 -0.009 0.000 0.984 188 Q CA 1.864 57.657 55.803 -0.018 0.000 0.846 188 Q CB -0.454 28.276 28.738 -0.013 0.000 0.902 188 Q HN 0.681 nan 8.270 nan 0.000 0.421 189 A N 1.069 123.883 122.820 -0.010 0.000 1.873 189 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 189 A C 2.085 179.667 177.584 -0.003 0.000 1.193 189 A CA 1.509 53.543 52.037 -0.005 0.000 0.629 189 A CB -0.899 18.096 19.000 -0.008 0.000 0.826 189 A HN 0.324 nan 8.150 nan 0.000 0.447 190 L N -1.010 120.206 121.223 -0.012 0.000 2.131 190 L HA -0.163 4.177 4.340 -0.000 0.000 0.210 190 L C 2.970 179.842 176.870 0.004 0.000 1.092 190 L CA 0.941 55.775 54.840 -0.010 0.000 0.759 190 L CB -0.445 41.598 42.059 -0.027 0.000 0.903 190 L HN 0.450 nan 8.230 nan 0.000 0.435 191 A N -0.291 122.533 122.820 0.006 0.000 2.014 191 A HA 0.032 4.352 4.320 -0.000 0.000 0.218 191 A C 2.443 180.055 177.584 0.047 0.000 1.163 191 A CA 1.342 53.397 52.037 0.029 0.000 0.652 191 A CB -0.392 18.623 19.000 0.025 0.000 0.808 191 A HN 0.370 nan 8.150 nan 0.000 0.449 192 A N -0.461 122.379 122.820 0.034 0.000 1.975 192 A HA 0.413 4.733 4.320 -0.000 0.000 0.215 192 A C 2.358 179.974 177.584 0.053 0.000 1.170 192 A CA 1.338 53.400 52.037 0.041 0.000 0.656 192 A CB -0.646 18.368 19.000 0.023 0.000 0.821 192 A HN 0.819 nan 8.150 nan 0.000 0.449 193 A N 0.151 122.995 122.820 0.039 0.000 1.897 193 A HA 0.245 4.565 4.320 -0.000 0.000 0.215 193 A C 2.464 180.078 177.584 0.050 0.000 1.181 193 A CA 1.741 53.801 52.037 0.038 0.000 0.620 193 A CB -0.961 18.051 19.000 0.020 0.000 0.821 193 A HN 0.954 nan 8.150 nan 0.000 0.443 194 A N -0.250 122.602 122.820 0.053 0.000 1.908 194 A HA 0.047 4.367 4.320 -0.000 0.000 0.218 194 A C 2.418 180.076 177.584 0.124 0.000 1.181 194 A CA 2.067 54.145 52.037 0.069 0.000 0.627 194 A CB -1.462 17.576 19.000 0.064 0.000 0.818 194 A HN 0.761 nan 8.150 nan 0.000 0.445 195 G N 0.091 108.999 108.800 0.180 0.000 2.442 195 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.219 195 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.219 195 G C 1.425 176.490 174.900 0.275 0.000 1.141 195 G CA 1.127 46.425 45.100 0.331 0.000 0.763 195 G HN 0.416 nan 8.290 nan 0.000 0.554 196 I N 1.788 122.451 120.570 0.155 0.000 2.127 196 I HA -0.186 3.984 4.170 -0.000 0.000 0.241 196 I C 3.297 179.459 176.117 0.074 0.000 1.075 196 I CA 1.436 62.802 61.300 0.110 0.000 1.334 196 I CB -1.387 36.654 38.000 0.068 0.000 1.040 196 I HN 0.271 nan 8.210 nan 0.000 0.405 197 A N 1.083 123.933 122.820 0.051 0.000 1.883 197 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 197 A C 2.525 180.095 177.584 -0.024 0.000 1.186 197 A CA 2.141 54.186 52.037 0.014 0.000 0.624 197 A CB -1.070 17.936 19.000 0.010 0.000 0.822 197 A HN 0.261 nan 8.150 nan 0.000 0.444 198 V N 0.403 120.294 119.914 -0.039 0.000 2.332 198 V HA -0.287 3.833 4.120 -0.000 0.000 0.248 198 V C 2.300 178.245 176.094 -0.250 0.000 1.055 198 V CA 2.539 64.725 62.300 -0.190 0.000 1.038 198 V CB -0.961 30.673 31.823 -0.315 0.000 0.651 198 V HN 0.677 nan 8.190 nan 0.000 0.450 199 D N 0.376 120.709 120.400 -0.113 0.000 2.078 199 D HA -0.179 4.461 4.640 -0.000 0.000 0.193 199 D C 2.014 178.321 176.300 0.013 0.000 0.990 199 D CA 1.474 55.485 54.000 0.018 0.000 0.827 199 D CB -0.233 40.686 40.800 0.199 0.000 0.975 199 D HN 0.321 nan 8.370 nan 0.000 0.451 200 N N 0.161 118.871 118.700 0.017 0.000 2.133 200 N HA -0.204 4.536 4.740 -0.000 0.000 0.193 200 N C 1.449 176.944 175.510 -0.024 0.000 1.012 200 N CA 1.361 54.413 53.050 0.003 0.000 0.871 200 N CB -0.549 37.940 38.487 0.004 0.000 1.011 200 N HN 0.286 nan 8.380 nan 0.000 0.435 201 A N 0.476 123.262 122.820 -0.057 0.000 2.209 201 A HA 0.028 4.348 4.320 -0.000 0.000 0.212 201 A C 0.776 178.300 177.584 -0.100 0.000 1.158 201 A CA 0.329 52.315 52.037 -0.084 0.000 0.742 201 A CB -0.288 18.644 19.000 -0.114 0.000 0.790 201 A HN 0.365 nan 8.150 nan 0.000 0.472 202 R N -2.889 117.563 120.500 -0.080 0.000 3.741 202 R HA -0.218 4.122 4.340 -0.000 0.000 0.292 202 R C 0.733 176.962 176.300 -0.117 0.000 1.176 202 R CA 0.671 56.739 56.100 -0.054 0.000 0.794 202 R CB -2.326 27.960 30.300 -0.024 0.000 1.213 202 R HN 0.418 nan 8.270 nan 0.000 0.494 203 L N -0.250 120.825 121.223 -0.247 0.000 2.131 203 L HA 0.028 4.368 4.340 -0.000 0.000 0.210 203 L C 0.544 177.030 176.870 -0.640 0.000 1.092 203 L CA 1.871 56.416 54.840 -0.491 0.000 0.759 203 L CB 0.012 41.659 42.059 -0.687 0.000 0.903 203 L HN 0.142 nan 8.230 nan 0.000 0.435 204 F N -1.785 118.107 119.950 -0.097 0.000 2.538 204 F HA 0.293 4.820 4.527 -0.000 0.000 0.325 204 F C 1.486 177.362 175.800 0.127 0.000 1.066 204 F CA -0.829 57.174 58.000 0.006 0.000 0.946 204 F CB 1.146 40.130 39.000 -0.027 0.000 1.199 204 F HN -0.271 nan 8.300 nan 0.000 0.473 205 E N 0.849 121.328 120.200 0.465 0.000 2.204 205 E HA -0.156 4.194 4.350 -0.000 0.000 0.194 205 E C 0.122 176.860 176.600 0.231 0.000 0.989 205 E CA 1.172 57.742 56.400 0.284 0.000 0.824 205 E CB -0.091 29.746 29.700 0.229 0.000 0.756 205 E HN 0.545 nan 8.360 nan 0.000 0.477 206 E N -0.502 119.867 120.200 0.281 0.000 2.110 206 E HA 0.257 4.607 4.350 -0.000 0.000 0.300 206 E C -0.191 176.557 176.600 0.248 0.000 1.278 206 E CA -0.001 56.529 56.400 0.217 0.000 1.365 206 E CB 0.485 30.298 29.700 0.188 0.000 1.283 206 E HN -0.037 nan 8.360 nan 0.000 0.490 207 S N -0.084 115.735 115.700 0.198 0.000 2.099 207 S HA 0.161 4.631 4.470 -0.000 0.000 0.253 207 S C 0.404 175.071 174.600 0.110 0.000 0.937 207 S CA -0.349 57.952 58.200 0.169 0.000 1.507 207 S CB 0.409 63.706 63.200 0.161 0.000 1.110 207 S HN 0.168 nan 8.310 nan 0.000 0.532 208 R N 0.000 120.564 120.500 0.106 0.000 2.786 208 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 208 R CA 0.000 56.145 56.100 0.075 0.000 0.921 208 R CB 0.000 30.342 30.300 0.070 0.000 0.687 208 R HN 0.000 nan 8.270 nan 0.000 0.535