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 1t2o_1_B DATA FIRST_RESID 64 DATA SEQUENCE QIPKDKSKVA GYIEIPDADI KEPVYPGPAT PEQLNRGVSF AEENESLDDQ DATA SEQUENCE NISIAGHTFI DRPNYQFTNL KAAKKGSXVY FKVGNETRKY KXTSIRDVKP DATA SEQUENCE TDVGVXXXXK GKDKQLTLIT ADDYNEKTGV WEKRKIFVAT EV 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 64 Q HA 0.000 nan 4.340 nan 0.000 0.214 64 Q C 0.000 176.001 176.000 0.002 0.000 1.003 64 Q CA 0.000 55.800 55.803 -0.006 0.000 1.022 64 Q CB 0.000 28.740 28.738 0.003 0.000 1.108 65 I N 2.452 123.012 120.570 -0.018 0.000 2.925 65 I HA 0.310 4.485 4.170 0.008 0.000 0.296 65 I C -2.243 173.879 176.117 0.007 0.000 1.413 65 I CA -1.728 59.558 61.300 -0.023 0.000 0.932 65 I CB -0.082 37.852 38.000 -0.110 0.000 1.873 65 I HN 0.564 nan 8.210 nan 0.000 0.619 66 P HA -0.123 nan 4.420 nan 0.000 0.264 66 P C 0.783 178.103 177.300 0.034 0.000 1.156 66 P CA 0.462 63.580 63.100 0.030 0.000 0.756 66 P CB 0.806 32.529 31.700 0.039 0.000 0.764 67 K N 1.834 122.249 120.400 0.025 0.000 2.546 67 K HA -0.023 4.301 4.320 0.008 0.000 0.198 67 K C -0.053 176.566 176.600 0.032 0.000 1.028 67 K CA 0.199 56.501 56.287 0.025 0.000 1.150 67 K CB -0.055 32.455 32.500 0.017 0.000 0.876 67 K HN 0.345 nan 8.250 nan 0.000 0.508 68 D N 0.533 120.959 120.400 0.043 0.000 2.420 68 D HA 0.114 4.759 4.640 0.008 0.000 0.255 68 D C -0.037 176.308 176.300 0.074 0.000 1.185 68 D CA -0.322 53.708 54.000 0.050 0.000 0.904 68 D CB 1.015 41.842 40.800 0.046 0.000 1.102 68 D HN -0.061 nan 8.370 nan 0.000 0.534 69 K N 0.839 121.283 120.400 0.074 0.000 2.520 69 K HA -0.107 4.218 4.320 0.008 0.000 0.197 69 K C 1.444 178.121 176.600 0.128 0.000 1.043 69 K CA 0.627 56.973 56.287 0.098 0.000 0.944 69 K CB 0.203 32.741 32.500 0.063 0.000 0.770 69 K HN 0.185 nan 8.250 nan 0.000 0.480 70 S N 0.690 116.456 115.700 0.109 0.000 2.528 70 S HA -0.005 4.469 4.470 0.008 0.000 0.219 70 S C 0.481 175.210 174.600 0.215 0.000 0.985 70 S CA -0.084 58.188 58.200 0.120 0.000 0.914 70 S CB 0.237 63.477 63.200 0.066 0.000 0.776 70 S HN 0.151 nan 8.310 nan 0.000 0.526 71 K N 1.603 122.108 120.400 0.176 0.000 2.159 71 K HA 0.436 4.760 4.320 0.008 0.000 0.266 71 K C -0.708 175.888 176.600 -0.007 0.000 0.975 71 K CA -0.630 55.720 56.287 0.105 0.000 0.865 71 K CB 1.478 34.010 32.500 0.053 0.000 1.087 71 K HN 0.031 nan 8.250 nan 0.000 0.446 72 V N 3.533 123.319 119.914 -0.213 0.000 2.673 72 V HA -0.014 4.110 4.120 0.008 0.000 0.303 72 V C 1.072 176.993 176.094 -0.289 0.000 1.046 72 V CA 0.751 62.715 62.300 -0.559 0.000 1.126 72 V CB 0.967 32.452 31.823 -0.564 0.000 0.934 72 V HN 1.034 nan 8.190 nan 0.000 0.487 73 A N 3.094 125.752 122.820 -0.271 0.000 2.167 73 A HA 0.697 5.022 4.320 0.008 0.000 0.208 73 A C 0.943 178.493 177.584 -0.057 0.000 1.198 73 A CA 0.790 52.809 52.037 -0.030 0.000 0.863 73 A CB 0.277 19.424 19.000 0.245 0.000 0.904 73 A HN 1.255 nan 8.150 nan 0.000 0.484 74 G N -2.196 106.441 108.800 -0.271 0.000 2.428 74 G HA2 0.488 4.452 3.960 0.008 0.000 0.304 74 G HA3 0.488 4.452 3.960 0.008 0.000 0.304 74 G C -1.884 172.685 174.900 -0.553 0.000 1.303 74 G CA -0.555 44.395 45.100 -0.251 0.000 0.825 74 G HN 0.114 nan 8.290 nan 0.000 0.484 75 Y N -0.914 119.388 120.300 0.003 0.000 2.512 75 Y HA 0.751 5.304 4.550 0.005 0.000 0.348 75 Y C -0.104 175.930 175.900 0.223 0.000 0.990 75 Y CA -0.859 57.274 58.100 0.055 0.000 1.033 75 Y CB 2.570 41.031 38.460 0.003 0.000 1.259 75 Y HN 0.574 nan 8.280 nan 0.000 0.461 76 I N 2.191 122.942 120.570 0.301 0.000 2.509 76 I HA 0.492 4.667 4.170 0.008 0.000 0.293 76 I C -1.297 174.949 176.117 0.215 0.000 1.020 76 I CA -0.577 60.891 61.300 0.280 0.000 1.088 76 I CB 1.783 39.860 38.000 0.128 0.000 1.267 76 I HN 0.828 nan 8.210 nan 0.000 0.430 77 E N 8.006 128.348 120.200 0.236 0.000 2.246 77 E HA 0.508 4.863 4.350 0.008 0.000 0.266 77 E C -1.668 175.059 176.600 0.212 0.000 0.880 77 E CA -0.616 55.909 56.400 0.208 0.000 0.762 77 E CB 1.715 31.544 29.700 0.215 0.000 1.180 77 E HN 0.617 nan 8.360 nan 0.000 0.416 78 I N 6.550 127.190 120.570 0.117 0.000 2.623 78 I HA 0.228 4.403 4.170 0.008 0.000 0.275 78 I C -2.097 174.058 176.117 0.064 0.000 1.108 78 I CA -2.105 59.234 61.300 0.064 0.000 1.120 78 I CB 1.479 39.443 38.000 -0.061 0.000 1.249 78 I HN 0.416 nan 8.210 nan 0.000 0.500 79 P HA -0.203 nan 4.420 nan 0.000 0.216 79 P C 0.953 178.279 177.300 0.043 0.000 1.157 79 P CA 1.483 64.631 63.100 0.080 0.000 0.880 79 P CB 0.247 32.015 31.700 0.113 0.000 0.791 80 D N -1.578 118.843 120.400 0.036 0.000 2.309 80 D HA -0.079 4.565 4.640 0.008 0.000 0.212 80 D C 1.593 177.892 176.300 -0.002 0.000 0.968 80 D CA 1.259 55.268 54.000 0.015 0.000 0.882 80 D CB -0.320 40.486 40.800 0.010 0.000 0.918 80 D HN 0.166 nan 8.370 nan 0.000 0.503 81 A N -0.266 122.544 122.820 -0.018 0.000 2.343 81 A HA 0.105 4.430 4.320 0.008 0.000 0.223 81 A C 0.511 178.088 177.584 -0.012 0.000 1.214 81 A CA 0.242 52.258 52.037 -0.035 0.000 0.900 81 A CB 0.532 19.472 19.000 -0.099 0.000 0.942 81 A HN -0.017 nan 8.150 nan 0.000 0.507 82 D N -0.874 119.530 120.400 0.006 0.000 2.800 82 D HA -0.141 4.503 4.640 0.008 0.000 0.232 82 D C -0.531 175.781 176.300 0.021 0.000 1.137 82 D CA 0.676 54.686 54.000 0.018 0.000 0.718 82 D CB -1.665 39.145 40.800 0.018 0.000 1.084 82 D HN 0.492 nan 8.370 nan 0.000 0.432 83 I N 0.523 121.105 120.570 0.021 0.000 2.336 83 I HA 0.296 4.470 4.170 0.008 0.000 0.292 83 I C 0.206 176.359 176.117 0.060 0.000 0.991 83 I CA -0.487 60.834 61.300 0.036 0.000 1.227 83 I CB 1.365 39.381 38.000 0.027 0.000 1.366 83 I HN -0.147 nan 8.210 nan 0.000 0.466 84 K N 5.904 126.342 120.400 0.062 0.000 2.723 84 K HA 0.387 4.712 4.320 0.008 0.000 0.229 84 K C -1.236 175.415 176.600 0.086 0.000 1.022 84 K CA -0.579 55.757 56.287 0.082 0.000 1.045 84 K CB 1.387 33.922 32.500 0.059 0.000 1.227 84 K HN 0.286 nan 8.250 nan 0.000 0.516 85 E N 1.832 122.086 120.200 0.090 0.000 2.256 85 E HA 0.417 4.772 4.350 0.008 0.000 0.267 85 E C -2.681 173.913 176.600 -0.009 0.000 0.892 85 E CA -2.445 53.969 56.400 0.024 0.000 0.775 85 E CB 1.844 31.494 29.700 -0.083 0.000 1.207 85 E HN 0.131 nan 8.360 nan 0.000 0.420 86 P HA 0.194 nan 4.420 nan 0.000 0.278 86 P C -0.702 176.309 177.300 -0.482 0.000 1.238 86 P CA -0.419 62.391 63.100 -0.483 0.000 0.794 86 P CB 0.779 32.251 31.700 -0.381 0.000 0.955 87 V N 3.960 123.499 119.914 -0.625 0.000 2.448 87 V HA 0.339 4.463 4.120 0.008 0.000 0.295 87 V C -0.470 175.289 176.094 -0.559 0.000 1.025 87 V CA -0.474 61.525 62.300 -0.502 0.000 0.859 87 V CB 0.563 32.102 31.823 -0.474 0.000 0.988 87 V HN 0.424 nan 8.190 nan 0.000 0.431 88 Y N 4.675 124.817 120.300 -0.264 0.000 2.432 88 Y HA 0.492 5.047 4.550 0.008 0.000 0.322 88 Y C -2.042 173.869 175.900 0.018 0.000 1.246 88 Y CA -2.536 55.496 58.100 -0.114 0.000 1.268 88 Y CB 0.855 39.250 38.460 -0.109 0.000 1.276 88 Y HN 0.430 nan 8.280 nan 0.000 0.499 89 P HA 0.080 nan 4.420 nan 0.000 0.270 89 P C -0.107 177.344 177.300 0.251 0.000 1.223 89 P CA 0.125 63.418 63.100 0.322 0.000 0.785 89 P CB 0.594 32.411 31.700 0.193 0.000 0.923 90 G N 1.769 110.718 108.800 0.248 0.000 2.537 90 G HA2 0.506 4.471 3.960 0.008 0.000 0.297 90 G HA3 0.506 4.471 3.960 0.008 0.000 0.297 90 G C -2.651 172.310 174.900 0.102 0.000 1.310 90 G CA -1.573 43.626 45.100 0.165 0.000 1.027 90 G HN 0.277 nan 8.290 nan 0.000 0.505 91 P HA 0.278 nan 4.420 nan 0.000 0.270 91 P C -0.285 177.065 177.300 0.083 0.000 1.223 91 P CA -0.026 63.124 63.100 0.084 0.000 0.785 91 P CB 0.842 32.586 31.700 0.072 0.000 0.923 92 A N 1.608 124.477 122.820 0.082 0.000 3.037 92 A HA 0.327 4.652 4.320 0.008 0.000 0.272 92 A C 0.735 178.388 177.584 0.114 0.000 1.723 92 A CA -0.071 52.000 52.037 0.056 0.000 1.413 92 A CB -1.462 17.545 19.000 0.012 0.000 1.112 92 A HN 0.570 nan 8.150 nan 0.000 0.606 93 T N -1.573 113.044 114.554 0.105 0.000 2.788 93 T HA 0.398 4.753 4.350 0.008 0.000 0.280 93 T C -1.749 173.039 174.700 0.147 0.000 0.984 93 T CA -1.498 60.685 62.100 0.138 0.000 0.972 93 T CB 0.622 69.542 68.868 0.087 0.000 1.039 93 T HN 0.117 nan 8.240 nan 0.000 0.530 94 P HA -0.142 nan 4.420 nan 0.000 0.216 94 P C 1.683 179.019 177.300 0.059 0.000 1.150 94 P CA 1.055 64.213 63.100 0.096 0.000 0.837 94 P CB 0.016 31.602 31.700 -0.191 0.000 0.786 95 E N -0.288 119.924 120.200 0.019 0.000 2.077 95 E HA -0.216 4.139 4.350 0.008 0.000 0.193 95 E C 1.864 178.438 176.600 -0.043 0.000 0.989 95 E CA 1.137 57.532 56.400 -0.008 0.000 0.800 95 E CB -1.129 28.565 29.700 -0.009 0.000 0.746 95 E HN 0.322 nan 8.360 nan 0.000 0.452 96 Q N 0.788 120.566 119.800 -0.037 0.000 2.046 96 Q HA 0.027 4.372 4.340 0.008 0.000 0.200 96 Q C 2.631 178.528 176.000 -0.171 0.000 0.975 96 Q CA 0.765 56.511 55.803 -0.095 0.000 0.836 96 Q CB -0.373 28.347 28.738 -0.030 0.000 0.896 96 Q HN 0.361 nan 8.270 nan 0.000 0.428 97 L N 0.670 121.809 121.223 -0.139 0.000 2.191 97 L HA -0.195 4.149 4.340 0.008 0.000 0.212 97 L C 1.807 178.519 176.870 -0.262 0.000 1.103 97 L CA 0.917 55.563 54.840 -0.324 0.000 0.769 97 L CB -0.420 41.412 42.059 -0.379 0.000 0.908 97 L HN 0.320 nan 8.230 nan 0.000 0.438 98 N N -0.525 118.149 118.700 -0.043 0.000 2.453 98 N HA -0.113 4.631 4.740 0.008 0.000 0.183 98 N C 1.818 177.277 175.510 -0.086 0.000 1.041 98 N CA 0.390 53.471 53.050 0.051 0.000 0.900 98 N CB 0.117 38.645 38.487 0.067 0.000 0.961 98 N HN 0.317 nan 8.380 nan 0.000 0.443 99 R N -0.036 120.299 120.500 -0.275 0.000 2.100 99 R HA 0.148 4.492 4.340 0.008 0.000 0.220 99 R C 0.889 176.887 176.300 -0.503 0.000 1.091 99 R CA 0.678 56.465 56.100 -0.521 0.000 0.986 99 R CB 0.372 30.070 30.300 -1.002 0.000 0.888 99 R HN 0.148 nan 8.270 nan 0.000 0.444 100 G N -0.637 107.921 108.800 -0.403 0.000 2.356 100 G HA2 -0.002 3.963 3.960 0.008 0.000 0.288 100 G HA3 -0.002 3.963 3.960 0.008 0.000 0.288 100 G C -1.170 173.544 174.900 -0.311 0.000 1.302 100 G CA -0.996 43.950 45.100 -0.257 0.000 0.887 100 G HN -0.067 nan 8.290 nan 0.000 0.521 101 V N 0.892 120.561 119.914 -0.408 0.000 2.752 101 V HA 0.370 4.494 4.120 0.008 0.000 0.306 101 V C 0.573 176.470 176.094 -0.328 0.000 1.099 101 V CA 1.059 63.022 62.300 -0.561 0.000 1.240 101 V CB 0.697 32.123 31.823 -0.662 0.000 0.887 101 V HN 0.937 nan 8.190 nan 0.000 0.499 102 S N 3.796 119.288 115.700 -0.347 0.000 2.564 102 S HA 0.643 5.117 4.470 0.008 0.000 0.274 102 S C -0.732 173.735 174.600 -0.221 0.000 1.124 102 S CA -0.667 57.404 58.200 -0.215 0.000 0.869 102 S CB 1.439 64.590 63.200 -0.082 0.000 1.105 102 S HN 0.390 nan 8.310 nan 0.000 0.472 103 F N 1.629 121.552 119.950 -0.046 0.000 2.563 103 F HA 0.215 4.746 4.527 0.007 0.000 0.363 103 F C 1.718 177.497 175.800 -0.035 0.000 1.123 103 F CA 0.154 58.128 58.000 -0.044 0.000 1.307 103 F CB 0.517 39.513 39.000 -0.007 0.000 1.115 103 F HN 0.840 nan 8.300 nan 0.000 0.592 104 A N 2.581 125.494 122.820 0.154 0.000 1.898 104 A HA -0.068 4.256 4.320 0.008 0.000 0.216 104 A C 0.750 178.394 177.584 0.100 0.000 1.181 104 A CA 1.197 53.288 52.037 0.089 0.000 0.620 104 A CB -0.322 18.717 19.000 0.064 0.000 0.819 104 A HN 0.789 nan 8.150 nan 0.000 0.442 105 E N -1.277 118.986 120.200 0.106 0.000 2.334 105 E HA 0.419 4.774 4.350 0.008 0.000 0.256 105 E C -0.846 175.789 176.600 0.058 0.000 0.958 105 E CA -0.866 55.578 56.400 0.072 0.000 0.821 105 E CB 0.944 30.672 29.700 0.047 0.000 1.269 105 E HN 0.385 nan 8.360 nan 0.000 0.413 106 E N 1.196 121.416 120.200 0.034 0.000 2.313 106 E HA 0.015 4.369 4.350 0.008 0.000 0.276 106 E C -0.819 175.766 176.600 -0.024 0.000 1.031 106 E CA -0.266 56.143 56.400 0.015 0.000 0.857 106 E CB 0.238 29.949 29.700 0.019 0.000 1.040 106 E HN 0.381 nan 8.360 nan 0.000 0.408 107 N N 3.398 122.065 118.700 -0.056 0.000 2.671 107 N HA -0.177 4.567 4.740 0.008 0.000 0.261 107 N C -1.244 174.185 175.510 -0.134 0.000 1.053 107 N CA 0.875 53.869 53.050 -0.093 0.000 0.732 107 N CB -0.863 37.593 38.487 -0.051 0.000 0.887 107 N HN 0.631 nan 8.380 nan 0.000 0.546 108 E N 0.370 120.419 120.200 -0.253 0.000 2.259 108 E HA 0.226 4.581 4.350 0.008 0.000 0.281 108 E C -0.089 176.361 176.600 -0.250 0.000 1.037 108 E CA -0.160 56.086 56.400 -0.256 0.000 0.854 108 E CB 0.842 30.336 29.700 -0.344 0.000 1.051 108 E HN 0.181 nan 8.360 nan 0.000 0.409 109 S N 2.876 118.509 115.700 -0.112 0.000 2.499 109 S HA 0.021 4.495 4.470 0.008 0.000 0.275 109 S C 0.969 175.572 174.600 0.004 0.000 1.257 109 S CA -0.552 57.614 58.200 -0.057 0.000 1.050 109 S CB 0.933 64.120 63.200 -0.021 0.000 0.937 109 S HN 0.447 nan 8.310 nan 0.000 0.490 110 L N 2.442 123.685 121.223 0.034 0.000 2.275 110 L HA 0.035 4.379 4.340 0.008 0.000 0.215 110 L C 0.693 177.639 176.870 0.126 0.000 1.119 110 L CA 1.798 56.722 54.840 0.141 0.000 0.790 110 L CB -0.208 41.920 42.059 0.116 0.000 0.919 110 L HN 0.557 nan 8.230 nan 0.000 0.443 111 D N -0.584 119.857 120.400 0.068 0.000 2.463 111 D HA 0.074 4.718 4.640 0.008 0.000 0.224 111 D C -0.168 176.162 176.300 0.051 0.000 1.174 111 D CA -0.010 54.025 54.000 0.058 0.000 0.829 111 D CB 0.103 40.922 40.800 0.033 0.000 0.993 111 D HN 0.354 nan 8.370 nan 0.000 0.497 112 D N 0.665 121.099 120.400 0.057 0.000 2.283 112 D HA 0.073 4.717 4.640 0.008 0.000 0.248 112 D C 1.415 177.752 176.300 0.061 0.000 1.072 112 D CA -0.172 53.854 54.000 0.044 0.000 0.929 112 D CB 1.431 42.248 40.800 0.028 0.000 1.182 112 D HN -0.154 nan 8.370 nan 0.000 0.433 113 Q N 0.999 120.827 119.800 0.046 0.000 2.077 113 Q HA -0.202 4.142 4.340 0.008 0.000 0.206 113 Q C 0.186 176.224 176.000 0.063 0.000 0.989 113 Q CA 1.226 57.059 55.803 0.050 0.000 0.853 113 Q CB -0.119 28.640 28.738 0.034 0.000 0.907 113 Q HN 0.335 nan 8.270 nan 0.000 0.418 114 N N -0.403 118.327 118.700 0.049 0.000 2.430 114 N HA 0.280 5.025 4.740 0.008 0.000 0.290 114 N C -1.769 173.758 175.510 0.029 0.000 1.063 114 N CA -0.415 52.659 53.050 0.039 0.000 0.883 114 N CB 1.336 39.836 38.487 0.021 0.000 1.465 114 N HN 0.158 nan 8.380 nan 0.000 0.493 115 I N 1.996 122.576 120.570 0.017 0.000 2.428 115 I HA 0.560 4.735 4.170 0.008 0.000 0.296 115 I C -0.854 175.246 176.117 -0.028 0.000 0.985 115 I CA -0.297 61.014 61.300 0.019 0.000 1.260 115 I CB 1.151 39.179 38.000 0.047 0.000 1.389 115 I HN 0.423 nan 8.210 nan 0.000 0.484 116 S N 7.626 123.345 115.700 0.030 0.000 2.482 116 S HA 0.679 5.154 4.470 0.008 0.000 0.303 116 S C -0.585 174.028 174.600 0.023 0.000 1.091 116 S CA -0.556 57.648 58.200 0.006 0.000 1.057 116 S CB 1.520 64.737 63.200 0.029 0.000 1.031 116 S HN 0.477 nan 8.310 nan 0.000 0.485 117 I N 2.108 122.643 120.570 -0.058 0.000 2.569 117 I HA 0.642 4.817 4.170 0.008 0.000 0.290 117 I C -0.316 175.794 176.117 -0.012 0.000 1.088 117 I CA -0.709 60.525 61.300 -0.111 0.000 1.047 117 I CB 1.974 39.818 38.000 -0.259 0.000 1.237 117 I HN 0.691 nan 8.210 nan 0.000 0.421 118 A N 3.969 126.730 122.820 -0.099 0.000 2.354 118 A HA 1.022 5.346 4.320 0.008 0.000 0.321 118 A C -0.365 176.947 177.584 -0.454 0.000 1.125 118 A CA -0.586 51.377 52.037 -0.124 0.000 0.799 118 A CB 1.888 20.808 19.000 -0.133 0.000 1.293 118 A HN 0.873 nan 8.150 nan 0.000 0.452 119 G N -0.297 108.172 108.800 -0.552 0.000 2.673 119 G HA2 0.537 4.501 3.960 0.008 0.000 0.292 119 G HA3 0.537 4.501 3.960 0.008 0.000 0.292 119 G C -1.327 173.172 174.900 -0.669 0.000 1.450 119 G CA -0.754 43.771 45.100 -0.959 0.000 0.837 119 G HN 0.742 nan 8.290 nan 0.000 0.505 120 H N -0.142 118.477 119.070 -0.750 0.000 2.757 120 H HA 0.434 4.995 4.556 0.008 0.000 0.370 120 H C 0.049 175.015 175.328 -0.603 0.000 1.172 120 H CA 0.417 55.962 56.048 -0.839 0.000 1.426 120 H CB 1.048 30.106 29.762 -1.174 0.000 1.438 120 H HN 0.311 nan 8.280 nan 0.000 0.612 121 T N 3.774 118.126 114.554 -0.336 0.000 3.077 121 T HA 0.302 4.657 4.350 0.008 0.000 0.359 121 T C -0.207 174.607 174.700 0.190 0.000 1.108 121 T CA -0.460 61.614 62.100 -0.042 0.000 1.170 121 T CB -0.440 68.469 68.868 0.068 0.000 1.045 121 T HN 0.318 nan 8.240 nan 0.000 0.505 122 F N 2.542 122.598 119.950 0.176 0.000 2.325 122 F HA 0.341 4.874 4.527 0.010 0.000 0.369 122 F C 1.501 177.356 175.800 0.093 0.000 1.095 122 F CA -1.214 56.854 58.000 0.114 0.000 1.082 122 F CB 1.032 40.076 39.000 0.074 0.000 1.289 122 F HN 0.386 nan 8.300 nan 0.000 0.462 123 I N 2.716 123.442 120.570 0.260 0.000 2.300 123 I HA -0.322 3.853 4.170 0.008 0.000 0.252 123 I C 2.238 178.430 176.117 0.125 0.000 1.119 123 I CA 1.944 63.339 61.300 0.158 0.000 1.384 123 I CB -0.211 37.859 38.000 0.117 0.000 1.062 123 I HN 0.573 nan 8.210 nan 0.000 0.426 124 D N 0.494 120.963 120.400 0.116 0.000 2.349 124 D HA -0.101 4.544 4.640 0.008 0.000 0.224 124 D C 0.416 176.758 176.300 0.069 0.000 1.029 124 D CA 0.243 54.282 54.000 0.064 0.000 0.879 124 D CB -0.272 40.537 40.800 0.015 0.000 0.906 124 D HN 0.416 nan 8.370 nan 0.000 0.528 125 R N 1.066 121.642 120.500 0.128 0.000 2.629 125 R HA 0.309 4.654 4.340 0.008 0.000 0.277 125 R C -2.764 173.638 176.300 0.169 0.000 1.637 125 R CA -1.581 54.587 56.100 0.113 0.000 1.663 125 R CB 1.231 31.559 30.300 0.048 0.000 1.228 125 R HN 0.038 nan 8.270 nan 0.000 0.632 126 P HA -0.084 nan 4.420 nan 0.000 0.264 126 P C -0.053 177.321 177.300 0.124 0.000 1.179 126 P CA 0.303 63.469 63.100 0.109 0.000 0.763 126 P CB 0.421 32.167 31.700 0.075 0.000 0.806 127 N N -1.522 117.240 118.700 0.102 0.000 2.732 127 N HA -0.270 4.475 4.740 0.008 0.000 0.250 127 N C -0.256 175.322 175.510 0.114 0.000 1.097 127 N CA 0.975 54.077 53.050 0.086 0.000 0.812 127 N CB -1.943 36.586 38.487 0.070 0.000 1.148 127 N HN 0.543 nan 8.380 nan 0.000 0.572 128 Y N 2.269 122.577 120.300 0.014 0.000 2.316 128 Y HA 0.221 4.777 4.550 0.010 0.000 0.331 128 Y C 1.533 177.394 175.900 -0.064 0.000 1.083 128 Y CA 0.251 58.344 58.100 -0.011 0.000 1.206 128 Y CB 0.413 38.881 38.460 0.014 0.000 1.195 128 Y HN 0.157 nan 8.280 nan 0.000 0.497 129 Q N 2.960 122.344 119.800 -0.693 0.000 2.443 129 Q HA -0.398 3.947 4.340 0.008 0.000 0.445 129 Q C 0.504 176.351 176.000 -0.255 0.000 0.566 129 Q CA 2.511 57.893 55.803 -0.701 0.000 0.976 129 Q CB -1.237 26.817 28.738 -1.140 0.000 2.346 129 Q HN 0.888 nan 8.270 nan 0.000 1.001 130 F N 0.272 119.990 119.950 -0.388 0.000 2.668 130 F HA 0.105 4.643 4.527 0.018 0.000 0.297 130 F C 1.878 177.547 175.800 -0.217 0.000 1.124 130 F CA -0.239 57.578 58.000 -0.306 0.000 1.353 130 F CB 0.407 39.200 39.000 -0.345 0.000 0.992 130 F HN 0.360 nan 8.300 nan 0.000 0.524 131 T N -0.156 114.416 114.554 0.030 0.000 2.720 131 T HA -0.268 4.086 4.350 0.008 0.000 0.268 131 T C 1.546 176.269 174.700 0.038 0.000 1.037 131 T CA 1.499 63.635 62.100 0.059 0.000 1.144 131 T CB -0.263 68.676 68.868 0.118 0.000 0.864 131 T HN 0.150 nan 8.240 nan 0.000 0.444 132 N N 0.503 119.211 118.700 0.013 0.000 2.276 132 N HA 0.127 4.872 4.740 0.008 0.000 0.212 132 N C 1.152 176.612 175.510 -0.084 0.000 1.127 132 N CA -0.130 52.915 53.050 -0.009 0.000 0.834 132 N CB -0.305 38.186 38.487 0.006 0.000 1.014 132 N HN 0.095 nan 8.380 nan 0.000 0.491 133 L N 0.558 121.668 121.223 -0.189 0.000 2.127 133 L HA -0.072 4.273 4.340 0.008 0.000 0.211 133 L C 1.945 178.633 176.870 -0.304 0.000 1.089 133 L CA 1.579 56.149 54.840 -0.450 0.000 0.757 133 L CB -0.485 41.017 42.059 -0.928 0.000 0.899 133 L HN 0.049 nan 8.230 nan 0.000 0.434 134 K N 0.031 120.402 120.400 -0.048 0.000 2.360 134 K HA -0.052 4.272 4.320 0.008 0.000 0.201 134 K C 1.802 178.455 176.600 0.089 0.000 1.046 134 K CA 1.264 57.649 56.287 0.165 0.000 0.940 134 K CB -0.398 32.197 32.500 0.159 0.000 0.748 134 K HN 0.388 nan 8.250 nan 0.000 0.465 135 A N -0.033 122.796 122.820 0.015 0.000 2.119 135 A HA 0.285 4.609 4.320 0.008 0.000 0.217 135 A C 1.034 178.623 177.584 0.010 0.000 1.153 135 A CA 0.703 52.748 52.037 0.013 0.000 0.692 135 A CB -0.522 18.478 19.000 -0.001 0.000 0.799 135 A HN 0.360 nan 8.150 nan 0.000 0.458 136 A N 0.609 123.424 122.820 -0.009 0.000 2.425 136 A HA 0.508 4.832 4.320 0.008 0.000 0.249 136 A C 0.403 178.014 177.584 0.045 0.000 1.084 136 A CA 0.008 52.042 52.037 -0.006 0.000 0.781 136 A CB 0.119 19.080 19.000 -0.065 0.000 1.019 136 A HN 0.635 nan 8.150 nan 0.000 0.490 137 K N 0.776 121.194 120.400 0.030 0.000 2.331 137 K HA 0.662 4.987 4.320 0.008 0.000 0.238 137 K C -0.416 176.198 176.600 0.024 0.000 1.058 137 K CA -1.096 55.211 56.287 0.032 0.000 0.871 137 K CB 0.553 33.066 32.500 0.022 0.000 1.292 137 K HN 0.325 nan 8.250 nan 0.000 0.470 138 K N -0.064 120.346 120.400 0.015 0.000 2.472 138 K HA 0.118 4.442 4.320 0.008 0.000 0.280 138 K C 0.707 177.311 176.600 0.007 0.000 1.028 138 K CA 1.726 58.017 56.287 0.008 0.000 1.045 138 K CB -0.354 32.147 32.500 0.002 0.000 0.902 138 K HN 0.854 nan 8.250 nan 0.000 0.478 139 G N 2.176 110.979 108.800 0.005 0.000 2.213 139 G HA2 -0.271 3.694 3.960 0.008 0.000 0.236 139 G HA3 -0.271 3.694 3.960 0.008 0.000 0.236 139 G C 0.296 175.196 174.900 0.000 0.000 0.991 139 G CA 0.243 45.345 45.100 0.003 0.000 0.629 139 G HN 0.715 nan 8.290 nan 0.000 0.517 143 Y N 5.041 125.443 120.300 0.169 0.000 2.331 143 Y HA 0.759 5.319 4.550 0.016 0.000 0.338 143 Y C -0.348 175.737 175.900 0.309 0.000 0.992 143 Y CA -0.743 57.485 58.100 0.213 0.000 1.121 143 Y CB 1.636 40.171 38.460 0.124 0.000 1.184 143 Y HN 0.609 nan 8.280 nan 0.000 0.469 144 F N 4.373 124.491 119.950 0.280 0.000 2.495 144 F HA 0.638 5.167 4.527 0.003 0.000 0.327 144 F C -0.958 174.968 175.800 0.211 0.000 1.103 144 F CA -1.758 56.376 58.000 0.224 0.000 0.949 144 F CB 1.489 40.637 39.000 0.246 0.000 1.142 144 F HN 0.406 nan 8.300 nan 0.000 0.457 145 K N 5.324 125.596 120.400 -0.213 0.000 2.507 145 K HA 0.684 5.009 4.320 0.008 0.000 0.251 145 K C -2.251 174.105 176.600 -0.407 0.000 0.943 145 K CA -0.636 55.507 56.287 -0.241 0.000 0.794 145 K CB 1.912 34.409 32.500 -0.005 0.000 1.188 145 K HN 0.503 nan 8.250 nan 0.000 0.428 146 V N 4.405 124.093 119.914 -0.376 0.000 2.409 146 V HA 0.474 4.599 4.120 0.008 0.000 0.290 146 V C 0.821 176.856 176.094 -0.099 0.000 1.017 146 V CA 0.293 62.445 62.300 -0.247 0.000 0.841 146 V CB 0.600 32.264 31.823 -0.264 0.000 1.003 146 V HN 1.165 nan 8.190 nan 0.000 0.426 147 G N 5.383 114.164 108.800 -0.033 0.000 2.602 147 G HA2 -0.342 3.622 3.960 0.008 0.000 0.310 147 G HA3 -0.342 3.622 3.960 0.008 0.000 0.310 147 G C 0.750 175.637 174.900 -0.021 0.000 1.183 147 G CA 0.763 45.855 45.100 -0.014 0.000 0.979 147 G HN 0.965 nan 8.290 nan 0.000 0.545 148 N N 1.110 119.794 118.700 -0.027 0.000 2.220 148 N HA 0.117 4.862 4.740 0.008 0.000 0.195 148 N C 0.206 175.698 175.510 -0.031 0.000 1.123 148 N CA 0.307 53.341 53.050 -0.027 0.000 0.874 148 N CB 0.574 39.049 38.487 -0.021 0.000 0.995 148 N HN 0.519 nan 8.380 nan 0.000 0.498 149 E N 1.758 121.934 120.200 -0.041 0.000 2.180 149 E HA 0.196 4.550 4.350 0.008 0.000 0.283 149 E C -0.704 175.864 176.600 -0.053 0.000 1.061 149 E CA 0.181 56.558 56.400 -0.040 0.000 0.861 149 E CB 1.000 30.677 29.700 -0.038 0.000 1.056 149 E HN 0.095 nan 8.360 nan 0.000 0.407 150 T N 4.714 119.257 114.554 -0.017 0.000 2.859 150 T HA 0.540 4.894 4.350 0.008 0.000 0.281 150 T C 0.159 174.886 174.700 0.045 0.000 1.005 150 T CA -0.559 61.551 62.100 0.016 0.000 1.025 150 T CB 1.337 70.226 68.868 0.035 0.000 0.977 150 T HN 0.249 nan 8.240 nan 0.000 0.458 151 R N 1.346 121.911 120.500 0.108 0.000 2.808 151 R HA 0.603 4.948 4.340 0.008 0.000 0.272 151 R C -1.049 175.303 176.300 0.087 0.000 0.995 151 R CA -1.091 55.048 56.100 0.066 0.000 0.917 151 R CB 2.398 32.779 30.300 0.134 0.000 1.217 151 R HN 0.655 nan 8.270 nan 0.000 0.471 152 K N 0.860 121.146 120.400 -0.191 0.000 2.502 152 K HA 0.546 4.870 4.320 0.008 0.000 0.257 152 K C -1.547 174.778 176.600 -0.458 0.000 0.938 152 K CA -0.889 55.281 56.287 -0.195 0.000 0.819 152 K CB 1.881 34.306 32.500 -0.125 0.000 1.333 152 K HN 0.341 nan 8.250 nan 0.000 0.434 153 Y N 0.017 120.210 120.300 -0.179 0.000 2.581 153 Y HA 0.498 5.044 4.550 -0.007 0.000 0.345 153 Y C -0.218 175.589 175.900 -0.155 0.000 1.036 153 Y CA -1.092 56.935 58.100 -0.122 0.000 1.042 153 Y CB 2.359 40.767 38.460 -0.086 0.000 1.289 153 Y HN 0.717 nan 8.280 nan 0.000 0.471 157 S N -0.258 115.429 115.700 -0.023 0.000 2.527 157 S HA 0.292 4.766 4.470 0.008 0.000 0.222 157 S C 0.933 175.492 174.600 -0.068 0.000 0.985 157 S CA -0.045 58.134 58.200 -0.036 0.000 0.921 157 S CB -0.627 62.554 63.200 -0.031 0.000 0.772 157 S HN 0.543 nan 8.310 nan 0.000 0.529 158 I N 3.678 124.205 120.570 -0.073 0.000 2.357 158 I HA 0.114 4.289 4.170 0.008 0.000 0.300 158 I C 0.209 176.204 176.117 -0.203 0.000 1.159 158 I CA 0.358 61.588 61.300 -0.116 0.000 1.339 158 I CB -0.325 37.624 38.000 -0.084 0.000 1.458 158 I HN 0.012 nan 8.210 nan 0.000 0.577 159 R N 3.791 124.097 120.500 -0.324 0.000 2.725 159 R HA 0.278 4.622 4.340 0.008 0.000 0.277 159 R C -0.465 175.299 176.300 -0.894 0.000 0.987 159 R CA -1.115 54.548 56.100 -0.728 0.000 0.901 159 R CB 1.465 31.545 30.300 -0.366 0.000 1.207 159 R HN 0.330 nan 8.270 nan 0.000 0.463 160 D N 0.902 120.279 120.400 -1.704 0.000 2.686 160 D HA -0.140 4.505 4.640 0.008 0.000 0.235 160 D C -0.839 175.232 176.300 -0.383 0.000 1.160 160 D CA 1.032 54.554 54.000 -0.797 0.000 0.645 160 D CB -0.438 40.151 40.800 -0.352 0.000 1.039 160 D HN 0.328 nan 8.370 nan 0.000 0.423 161 V N -1.865 117.837 119.914 -0.352 0.000 2.604 161 V HA 0.561 4.686 4.120 0.008 0.000 0.305 161 V C 0.458 176.487 176.094 -0.108 0.000 1.043 161 V CA -1.172 61.018 62.300 -0.182 0.000 0.888 161 V CB 1.908 33.633 31.823 -0.162 0.000 0.995 161 V HN 0.059 nan 8.190 nan 0.000 0.429 162 K N 4.628 124.993 120.400 -0.058 0.000 2.448 162 K HA 0.209 4.533 4.320 0.008 0.000 0.278 162 K C -1.797 174.792 176.600 -0.018 0.000 1.009 162 K CA -0.828 55.448 56.287 -0.020 0.000 0.995 162 K CB 0.796 33.294 32.500 -0.004 0.000 0.917 162 K HN 0.535 nan 8.250 nan 0.000 0.481 163 P HA -0.140 nan 4.420 nan 0.000 0.221 163 P C 0.561 177.863 177.300 0.003 0.000 1.145 163 P CA 1.140 64.243 63.100 0.004 0.000 0.795 163 P CB 0.273 31.988 31.700 0.025 0.000 0.775 164 T N -1.208 113.350 114.554 0.006 0.000 3.023 164 T HA -0.051 4.304 4.350 0.008 0.000 0.266 164 T C 1.046 175.744 174.700 -0.004 0.000 1.093 164 T CA 1.000 63.103 62.100 0.005 0.000 1.129 164 T CB -0.529 68.345 68.868 0.009 0.000 0.899 164 T HN 0.181 nan 8.240 nan 0.000 0.491 165 D N 0.926 121.318 120.400 -0.012 0.000 2.349 165 D HA 0.150 4.795 4.640 0.008 0.000 0.224 165 D C 0.549 176.837 176.300 -0.021 0.000 1.029 165 D CA 0.365 54.354 54.000 -0.018 0.000 0.879 165 D CB 0.492 41.275 40.800 -0.028 0.000 0.906 165 D HN 0.262 nan 8.370 nan 0.000 0.528 166 V N -1.330 118.573 119.914 -0.018 0.000 3.080 166 V HA 0.802 4.927 4.120 0.008 0.000 0.311 166 V C 0.318 176.406 176.094 -0.010 0.000 1.389 166 V CA -1.010 61.280 62.300 -0.018 0.000 1.049 166 V CB 1.927 33.733 31.823 -0.028 0.000 1.078 166 V HN 0.061 nan 8.190 nan 0.000 0.468 167 G N -1.397 107.399 108.800 -0.008 0.000 2.708 167 G HA2 0.717 4.682 3.960 0.008 0.000 0.289 167 G HA3 0.717 4.682 3.960 0.008 0.000 0.289 167 G C -0.958 173.941 174.900 -0.001 0.000 1.416 167 G CA -0.255 44.843 45.100 -0.002 0.000 0.829 167 G HN 1.262 nan 8.290 nan 0.000 0.480 174 G N 0.207 109.014 108.800 0.011 0.000 4.120 174 G HA2 0.134 4.099 3.960 0.008 0.000 0.209 174 G HA3 0.134 4.099 3.960 0.008 0.000 0.209 174 G C 0.256 175.164 174.900 0.013 0.000 1.430 174 G CA 0.146 45.254 45.100 0.013 0.000 0.975 174 G HN -0.006 nan 8.290 nan 0.000 0.525 175 K N -0.361 120.047 120.400 0.015 0.000 3.316 175 K HA -0.124 4.200 4.320 0.008 0.000 0.330 175 K C -0.562 176.048 176.600 0.016 0.000 0.731 175 K CA 1.747 58.042 56.287 0.013 0.000 1.453 175 K CB -1.576 30.930 32.500 0.009 0.000 1.256 175 K HN 0.495 nan 8.250 nan 0.000 0.470 176 D N 2.366 122.777 120.400 0.019 0.000 2.277 176 D HA 0.175 4.820 4.640 0.008 0.000 0.249 176 D C 0.439 176.765 176.300 0.043 0.000 1.134 176 D CA -0.292 53.722 54.000 0.023 0.000 0.863 176 D CB 1.298 42.110 40.800 0.021 0.000 1.143 176 D HN -0.079 nan 8.370 nan 0.000 0.458 177 K N 1.662 122.091 120.400 0.048 0.000 2.469 177 K HA 0.004 4.329 4.320 0.008 0.000 0.274 177 K C -0.182 176.513 176.600 0.158 0.000 0.983 177 K CA 0.343 56.686 56.287 0.093 0.000 0.974 177 K CB 0.530 33.075 32.500 0.075 0.000 0.913 177 K HN 0.397 nan 8.250 nan 0.000 0.493 178 Q N 2.348 122.265 119.800 0.195 0.000 2.495 178 Q HA 0.629 4.973 4.340 0.008 0.000 0.287 178 Q C -1.906 174.146 176.000 0.087 0.000 1.078 178 Q CA -1.180 54.727 55.803 0.174 0.000 0.793 178 Q CB 1.447 30.230 28.738 0.074 0.000 1.459 178 Q HN 0.442 nan 8.270 nan 0.000 0.422 179 L N 1.091 122.245 121.223 -0.114 0.000 2.439 179 L HA 0.553 4.898 4.340 0.008 0.000 0.270 179 L C -1.596 175.132 176.870 -0.236 0.000 0.972 179 L CA 0.160 54.769 54.840 -0.386 0.000 0.836 179 L CB 2.433 43.844 42.059 -1.081 0.000 1.255 179 L HN 0.580 nan 8.230 nan 0.000 0.404 180 T N 6.094 120.548 114.554 -0.166 0.000 2.772 180 T HA 0.547 4.902 4.350 0.008 0.000 0.288 180 T C -0.669 173.971 174.700 -0.100 0.000 0.994 180 T CA -0.334 61.710 62.100 -0.094 0.000 0.951 180 T CB 0.873 69.717 68.868 -0.039 0.000 0.933 180 T HN 0.265 nan 8.240 nan 0.000 0.447 181 L N 4.407 125.573 121.223 -0.096 0.000 2.276 181 L HA 0.557 4.901 4.340 0.008 0.000 0.286 181 L C -0.115 176.766 176.870 0.019 0.000 1.061 181 L CA -0.534 54.226 54.840 -0.133 0.000 0.807 181 L CB 0.655 42.455 42.059 -0.432 0.000 1.177 181 L HN 0.621 nan 8.230 nan 0.000 0.429 182 I N 2.120 122.737 120.570 0.079 0.000 2.433 182 I HA 0.318 4.493 4.170 0.008 0.000 0.292 182 I C 0.287 176.484 176.117 0.134 0.000 1.001 182 I CA -0.335 61.029 61.300 0.106 0.000 1.119 182 I CB 2.025 40.056 38.000 0.053 0.000 1.289 182 I HN 0.429 nan 8.210 nan 0.000 0.438 183 T N 4.993 119.627 114.554 0.133 0.000 2.837 183 T HA 0.727 5.082 4.350 0.008 0.000 0.285 183 T C -0.444 174.235 174.700 -0.034 0.000 0.984 183 T CA -0.391 61.763 62.100 0.090 0.000 1.049 183 T CB 1.137 70.111 68.868 0.177 0.000 0.947 183 T HN 0.679 nan 8.240 nan 0.000 0.472 184 A N 3.259 125.960 122.820 -0.200 0.000 2.393 184 A HA 0.761 5.085 4.320 0.008 0.000 0.306 184 A C -1.014 176.427 177.584 -0.239 0.000 1.050 184 A CA -0.601 51.201 52.037 -0.391 0.000 0.724 184 A CB 1.511 19.810 19.000 -1.169 0.000 1.248 184 A HN 0.750 nan 8.150 nan 0.000 0.424 185 D N 0.501 121.010 120.400 0.182 0.000 2.639 185 D HA 0.379 5.023 4.640 0.008 0.000 0.271 185 D C -1.117 175.575 176.300 0.652 0.000 1.254 185 D CA 0.206 54.502 54.000 0.493 0.000 0.810 185 D CB 1.252 42.261 40.800 0.350 0.000 1.351 185 D HN 0.561 nan 8.370 nan 0.000 0.427 186 D N 0.968 121.681 120.400 0.522 0.000 2.848 186 D HA -0.260 4.385 4.640 0.008 0.000 0.245 186 D C -1.089 175.403 176.300 0.321 0.000 1.122 186 D CA 0.378 54.574 54.000 0.327 0.000 0.769 186 D CB -0.769 40.165 40.800 0.223 0.000 1.025 186 D HN 0.308 nan 8.370 nan 0.000 0.423 187 Y N 1.866 122.219 120.300 0.088 0.000 2.544 187 Y HA 0.107 4.661 4.550 0.007 0.000 0.330 187 Y C 0.633 176.382 175.900 -0.252 0.000 1.136 187 Y CA -0.195 57.658 58.100 -0.410 0.000 1.417 187 Y CB 0.422 38.374 38.460 -0.847 0.000 1.229 187 Y HN 0.094 nan 8.280 nan 0.000 0.532 188 N N 5.637 123.842 118.700 -0.825 0.000 2.521 188 N HA -0.003 4.742 4.740 0.008 0.000 0.236 188 N C 0.823 175.785 175.510 -0.913 0.000 1.067 188 N CA 0.069 52.748 53.050 -0.619 0.000 0.939 188 N CB 0.664 38.934 38.487 -0.363 0.000 1.201 188 N HN 0.902 nan 8.380 nan 0.000 0.511 189 E N 3.557 123.364 120.200 -0.654 0.000 2.086 189 E HA -0.266 4.088 4.350 0.008 0.000 0.205 189 E C 1.523 177.950 176.600 -0.288 0.000 1.027 189 E CA 1.779 57.933 56.400 -0.411 0.000 0.830 189 E CB 0.086 29.695 29.700 -0.152 0.000 0.751 189 E HN 0.646 nan 8.360 nan 0.000 0.456 190 K N -1.083 119.185 120.400 -0.220 0.000 2.001 190 K HA -0.160 4.164 4.320 0.008 0.000 0.214 190 K C 1.951 178.466 176.600 -0.141 0.000 1.050 190 K CA 2.232 58.432 56.287 -0.144 0.000 0.934 190 K CB -0.364 32.069 32.500 -0.112 0.000 0.718 190 K HN 0.393 nan 8.250 nan 0.000 0.443 191 T N -3.555 110.892 114.554 -0.179 0.000 3.081 191 T HA 0.212 4.567 4.350 0.008 0.000 0.250 191 T C 1.120 175.729 174.700 -0.153 0.000 1.100 191 T CA 0.426 62.446 62.100 -0.134 0.000 1.038 191 T CB 0.481 69.285 68.868 -0.106 0.000 0.962 191 T HN 0.444 nan 8.240 nan 0.000 0.516 192 G N 0.708 109.331 108.800 -0.294 0.000 2.160 192 G HA2 -0.199 3.766 3.960 0.008 0.000 0.251 192 G HA3 -0.199 3.766 3.960 0.008 0.000 0.251 192 G C 0.052 174.814 174.900 -0.229 0.000 1.008 192 G CA 0.192 45.141 45.100 -0.253 0.000 0.724 192 G HN 0.868 nan 8.290 nan 0.000 0.514 193 V N -0.421 119.288 119.914 -0.342 0.000 2.713 193 V HA 0.803 4.928 4.120 0.008 0.000 0.307 193 V C -0.216 175.759 176.094 -0.198 0.000 1.052 193 V CA -1.391 60.821 62.300 -0.146 0.000 0.967 193 V CB 1.035 32.831 31.823 -0.046 0.000 1.019 193 V HN 0.286 nan 8.190 nan 0.000 0.459 194 W N 4.804 126.181 121.300 0.128 0.000 2.332 194 W HA 0.442 5.110 4.660 0.012 0.000 0.306 194 W C 1.337 177.914 176.519 0.096 0.000 1.149 194 W CA -0.404 57.046 57.345 0.176 0.000 1.271 194 W CB 0.947 30.540 29.460 0.222 0.000 1.243 194 W HN 0.649 nan 8.180 nan 0.000 0.459 195 E N 2.341 122.695 120.200 0.257 0.000 2.058 195 E HA -0.167 4.188 4.350 0.008 0.000 0.194 195 E C 0.100 176.811 176.600 0.185 0.000 0.997 195 E CA 1.313 57.809 56.400 0.161 0.000 0.801 195 E CB 0.018 29.781 29.700 0.104 0.000 0.746 195 E HN 0.417 nan 8.360 nan 0.000 0.450 196 K N 1.459 122.002 120.400 0.238 0.000 2.266 196 K HA 0.306 4.631 4.320 0.008 0.000 0.274 196 K C -0.218 176.495 176.600 0.189 0.000 1.090 196 K CA -0.066 56.334 56.287 0.188 0.000 0.925 196 K CB 1.034 33.643 32.500 0.181 0.000 1.225 196 K HN -0.109 nan 8.250 nan 0.000 0.458 197 R N 2.515 123.102 120.500 0.145 0.000 2.439 197 R HA 0.337 4.682 4.340 0.008 0.000 0.310 197 R C -0.503 175.847 176.300 0.083 0.000 0.955 197 R CA -0.950 55.220 56.100 0.117 0.000 0.853 197 R CB 1.381 31.758 30.300 0.127 0.000 1.171 197 R HN 0.178 nan 8.270 nan 0.000 0.449 198 K N 2.538 122.993 120.400 0.092 0.000 2.318 198 K HA 0.495 4.819 4.320 0.008 0.000 0.249 198 K C -0.603 176.049 176.600 0.087 0.000 0.942 198 K CA -1.070 55.255 56.287 0.063 0.000 0.808 198 K CB 2.223 34.783 32.500 0.100 0.000 1.189 198 K HN 0.284 nan 8.250 nan 0.000 0.428 199 I N 1.723 122.264 120.570 -0.048 0.000 2.493 199 I HA 0.428 4.603 4.170 0.008 0.000 0.298 199 I C -1.002 174.992 176.117 -0.205 0.000 0.998 199 I CA -0.565 60.721 61.300 -0.023 0.000 1.137 199 I CB 0.864 38.835 38.000 -0.049 0.000 1.310 199 I HN 0.353 nan 8.210 nan 0.000 0.445 200 F N 5.069 124.954 119.950 -0.108 0.000 2.539 200 F HA 0.603 5.128 4.527 -0.003 0.000 0.318 200 F C -0.436 175.286 175.800 -0.129 0.000 1.135 200 F CA -0.879 57.043 58.000 -0.130 0.000 0.915 200 F CB 1.843 40.726 39.000 -0.195 0.000 1.176 200 F HN -0.057 nan 8.300 nan 0.000 0.440 201 V N 2.954 122.885 119.914 0.028 0.000 2.448 201 V HA 0.855 4.979 4.120 0.008 0.000 0.295 201 V C -0.390 175.702 176.094 -0.004 0.000 1.025 201 V CA -0.826 61.469 62.300 -0.007 0.000 0.859 201 V CB 1.490 33.301 31.823 -0.019 0.000 0.988 201 V HN 0.869 nan 8.190 nan 0.000 0.431 202 A N 3.249 126.055 122.820 -0.024 0.000 2.343 202 A HA 0.847 5.172 4.320 0.008 0.000 0.316 202 A C 0.113 177.756 177.584 0.099 0.000 1.104 202 A CA -0.535 51.512 52.037 0.017 0.000 0.768 202 A CB 1.344 20.335 19.000 -0.015 0.000 1.213 202 A HN 0.876 nan 8.150 nan 0.000 0.456 203 T N 0.006 114.628 114.554 0.114 0.000 2.907 203 T HA 0.529 4.884 4.350 0.008 0.000 0.284 203 T C 0.099 174.892 174.700 0.156 0.000 1.004 203 T CA -0.637 61.545 62.100 0.138 0.000 1.063 203 T CB 1.189 70.094 68.868 0.061 0.000 0.992 203 T HN 0.741 nan 8.240 nan 0.000 0.483 204 E N 0.945 121.212 120.200 0.112 0.000 2.418 204 E HA 0.322 4.677 4.350 0.008 0.000 0.261 204 E C -0.637 175.888 176.600 -0.126 0.000 1.070 204 E CA -0.460 55.845 56.400 -0.159 0.000 0.931 204 E CB 0.568 30.137 29.700 -0.218 0.000 0.954 204 E HN 0.483 nan 8.360 nan 0.000 0.439 205 V N 0.000 119.798 119.914 -0.193 0.000 2.409 205 V HA 0.000 4.125 4.120 0.008 0.000 0.244 205 V CA 0.000 62.233 62.300 -0.111 0.000 1.235 205 V CB 0.000 31.766 31.823 -0.095 0.000 1.184 205 V HN 0.000 nan 8.190 nan 0.000 0.556