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 1p19_1_A DATA FIRST_RESID 2 DATA SEQUENCE PREYEFAEKI LFTEEEIRTR IKEVAKRIAD DYKGKGLRPY VNPLVLISVL DATA SEQUENCE KGSFMFTADL CRALCDFNVP VRMEFICVSS YGXXLTSSGQ VRMLLDTRHS DATA SEQUENCE IEGHHVLIVE DIVDTALTLN YLYHMYFTRR PASLKTVVLL DKREGRRVPF DATA SEQUENCE SADYVVANIP NAFVIGYGLD YDDTYRELRD IVVLRPEVY 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.264 177.300 -0.060 0.000 1.155 2 P CA 0.000 63.092 63.100 -0.014 0.000 0.800 2 P CB 0.000 31.697 31.700 -0.005 0.000 0.726 3 R N 0.878 121.321 120.500 -0.095 0.000 2.801 3 R HA 0.469 4.809 4.340 0.000 0.000 0.273 3 R C 0.532 176.596 176.300 -0.394 0.000 1.080 3 R CA -0.828 55.122 56.100 -0.250 0.000 1.197 3 R CB 0.611 30.712 30.300 -0.333 0.000 1.109 3 R HN 0.499 nan 8.270 nan 0.000 0.535 4 E N 1.563 121.476 120.200 -0.478 0.000 2.242 4 E HA 0.087 4.437 4.350 0.000 0.000 0.275 4 E C -1.165 174.975 176.600 -0.766 0.000 1.002 4 E CA -0.613 55.529 56.400 -0.431 0.000 0.841 4 E CB 0.990 30.552 29.700 -0.230 0.000 1.109 4 E HN 0.680 nan 8.360 nan 0.000 0.394 5 Y N 1.570 121.715 120.300 -0.258 0.000 2.517 5 Y HA 0.123 4.673 4.550 0.000 0.000 0.346 5 Y C 1.113 176.634 175.900 -0.632 0.000 1.113 5 Y CA -0.599 57.132 58.100 -0.615 0.000 1.295 5 Y CB 1.305 39.296 38.460 -0.781 0.000 1.094 5 Y HN 0.695 nan 8.280 nan 0.000 0.608 6 E N 1.804 121.869 120.200 -0.226 0.000 2.130 6 E HA -0.241 4.109 4.350 0.000 0.000 0.196 6 E C 1.314 177.875 176.600 -0.065 0.000 0.998 6 E CA 2.167 58.521 56.400 -0.078 0.000 0.806 6 E CB -0.020 29.713 29.700 0.055 0.000 0.738 6 E HN 0.751 nan 8.360 nan 0.000 0.459 7 F N -0.719 119.271 119.950 0.067 0.000 2.802 7 F HA 0.361 4.888 4.527 0.000 0.000 0.300 7 F C 0.323 176.078 175.800 -0.076 0.000 1.168 7 F CA 0.001 57.998 58.000 -0.005 0.000 1.433 7 F CB -0.085 38.910 39.000 -0.009 0.000 1.115 7 F HN -0.059 nan 8.300 nan 0.000 0.582 8 A N 1.149 123.723 122.820 -0.410 0.000 2.343 8 A HA 0.507 4.827 4.320 0.000 0.000 0.316 8 A C 0.827 178.321 177.584 -0.149 0.000 1.104 8 A CA -0.437 51.436 52.037 -0.274 0.000 0.768 8 A CB 0.856 19.622 19.000 -0.389 0.000 1.213 8 A HN 0.464 nan 8.150 nan 0.000 0.456 9 E N 2.050 122.195 120.200 -0.092 0.000 2.230 9 E HA 0.100 4.450 4.350 0.000 0.000 0.192 9 E C 0.500 177.063 176.600 -0.061 0.000 0.987 9 E CA 0.786 57.148 56.400 -0.064 0.000 0.841 9 E CB 0.299 29.973 29.700 -0.043 0.000 0.783 9 E HN 0.403 nan 8.360 nan 0.000 0.481 10 K N 0.723 121.081 120.400 -0.069 0.000 2.575 10 K HA 0.200 4.520 4.320 0.000 0.000 0.255 10 K C -1.643 174.906 176.600 -0.085 0.000 0.953 10 K CA -0.769 55.476 56.287 -0.070 0.000 0.840 10 K CB 1.250 33.708 32.500 -0.071 0.000 1.303 10 K HN -0.021 nan 8.250 nan 0.000 0.438 11 I N 5.329 125.859 120.570 -0.067 0.000 2.496 11 I HA 0.074 4.244 4.170 0.000 0.000 0.285 11 I C 1.495 177.512 176.117 -0.166 0.000 1.080 11 I CA -0.273 60.983 61.300 -0.074 0.000 1.404 11 I CB 0.695 38.701 38.000 0.010 0.000 1.403 11 I HN 0.683 nan 8.210 nan 0.000 0.539 12 L N 5.236 126.312 121.223 -0.246 0.000 2.200 12 L HA 0.211 4.551 4.340 0.000 0.000 0.200 12 L C -0.167 176.190 176.870 -0.854 0.000 1.072 12 L CA 0.909 55.407 54.840 -0.571 0.000 0.787 12 L CB -0.050 41.651 42.059 -0.597 0.000 0.957 12 L HN 0.348 nan 8.230 nan 0.000 0.459 13 F N -0.846 119.072 119.950 -0.052 0.000 2.596 13 F HA 0.281 4.808 4.527 0.000 0.000 0.311 13 F C 0.365 176.125 175.800 -0.067 0.000 1.116 13 F CA -1.077 56.882 58.000 -0.069 0.000 0.957 13 F CB 1.654 40.589 39.000 -0.109 0.000 1.250 13 F HN -0.220 nan 8.300 nan 0.000 0.444 14 T N -2.367 112.268 114.554 0.135 0.000 2.902 14 T HA 0.233 4.583 4.350 0.000 0.000 0.280 14 T C 0.938 175.645 174.700 0.012 0.000 0.992 14 T CA -0.505 61.639 62.100 0.074 0.000 1.015 14 T CB 1.706 70.614 68.868 0.066 0.000 1.044 14 T HN 0.846 nan 8.240 nan 0.000 0.520 15 E N 0.250 120.453 120.200 0.006 0.000 2.130 15 E HA -0.243 4.107 4.350 0.000 0.000 0.196 15 E C 1.669 178.248 176.600 -0.035 0.000 0.998 15 E CA 1.663 58.043 56.400 -0.034 0.000 0.806 15 E CB -0.008 29.719 29.700 0.046 0.000 0.738 15 E HN 0.784 nan 8.360 nan 0.000 0.459 16 E N 0.458 120.659 120.200 0.002 0.000 2.072 16 E HA -0.152 4.198 4.350 0.000 0.000 0.190 16 E C 1.902 178.499 176.600 -0.005 0.000 0.982 16 E CA 1.299 57.703 56.400 0.006 0.000 0.803 16 E CB -0.017 29.695 29.700 0.020 0.000 0.755 16 E HN 0.359 nan 8.360 nan 0.000 0.453 17 E N 0.492 120.694 120.200 0.004 0.000 2.051 17 E HA -0.190 4.160 4.350 0.000 0.000 0.192 17 E C 2.187 178.733 176.600 -0.090 0.000 0.991 17 E CA 1.251 57.651 56.400 0.000 0.000 0.799 17 E CB -0.367 29.392 29.700 0.099 0.000 0.748 17 E HN 0.312 nan 8.360 nan 0.000 0.449 18 I N 0.986 121.464 120.570 -0.153 0.000 2.208 18 I HA -0.278 3.892 4.170 0.000 0.000 0.245 18 I C 2.788 178.831 176.117 -0.125 0.000 1.097 18 I CA 1.178 62.324 61.300 -0.256 0.000 1.363 18 I CB -0.397 37.318 38.000 -0.474 0.000 1.051 18 I HN 0.000 nan 8.210 nan 0.000 0.413 19 R N 0.655 121.113 120.500 -0.070 0.000 2.080 19 R HA -0.174 4.166 4.340 0.000 0.000 0.236 19 R C 2.420 178.726 176.300 0.010 0.000 1.137 19 R CA 2.376 58.474 56.100 -0.003 0.000 0.943 19 R CB -0.429 29.876 30.300 0.009 0.000 0.846 19 R HN 0.295 nan 8.270 nan 0.000 0.431 20 T N 0.193 114.746 114.554 -0.002 0.000 2.759 20 T HA -0.139 4.211 4.350 0.000 0.000 0.269 20 T C 1.796 176.501 174.700 0.009 0.000 1.042 20 T CA 1.434 63.541 62.100 0.010 0.000 1.140 20 T CB -0.144 68.727 68.868 0.006 0.000 0.864 20 T HN 0.314 nan 8.240 nan 0.000 0.455 21 R N 0.001 120.485 120.500 -0.027 0.000 2.115 21 R HA 0.170 4.511 4.340 0.000 0.000 0.226 21 R C 2.392 178.703 176.300 0.018 0.000 1.100 21 R CA 0.813 56.892 56.100 -0.036 0.000 0.980 21 R CB -0.218 30.002 30.300 -0.134 0.000 0.875 21 R HN 0.402 nan 8.270 nan 0.000 0.445 22 I N 0.882 121.483 120.570 0.053 0.000 2.286 22 I HA -0.223 3.947 4.170 0.000 0.000 0.245 22 I C 2.932 179.116 176.117 0.112 0.000 1.104 22 I CA 1.501 62.881 61.300 0.134 0.000 1.397 22 I CB -0.495 37.621 38.000 0.192 0.000 1.072 22 I HN 0.207 nan 8.210 nan 0.000 0.417 23 K N 0.915 121.382 120.400 0.112 0.000 2.026 23 K HA -0.230 4.090 4.320 0.000 0.000 0.208 23 K C 1.901 178.610 176.600 0.182 0.000 1.048 23 K CA 1.915 58.310 56.287 0.180 0.000 0.929 23 K CB -1.086 31.499 32.500 0.142 0.000 0.713 23 K HN 0.419 nan 8.250 nan 0.000 0.439 24 E N -0.073 120.183 120.200 0.095 0.000 2.058 24 E HA -0.138 4.212 4.350 0.000 0.000 0.194 24 E C 2.061 178.657 176.600 -0.005 0.000 0.997 24 E CA 1.464 57.889 56.400 0.041 0.000 0.801 24 E CB -0.167 29.552 29.700 0.030 0.000 0.746 24 E HN 0.287 nan 8.360 nan 0.000 0.450 25 V N 0.643 120.567 119.914 0.017 0.000 2.427 25 V HA -0.244 3.876 4.120 0.000 0.000 0.248 25 V C 2.194 178.215 176.094 -0.121 0.000 1.051 25 V CA 1.683 63.977 62.300 -0.010 0.000 1.048 25 V CB -0.542 31.314 31.823 0.054 0.000 0.666 25 V HN 0.384 nan 8.190 nan 0.000 0.456 26 A N 0.125 122.897 122.820 -0.080 0.000 1.930 26 A HA -0.230 4.090 4.320 0.000 0.000 0.217 26 A C 2.250 179.570 177.584 -0.440 0.000 1.175 26 A CA 2.079 54.048 52.037 -0.114 0.000 0.627 26 A CB -0.394 18.704 19.000 0.163 0.000 0.815 26 A HN 0.528 nan 8.150 nan 0.000 0.443 27 K N -0.173 119.798 120.400 -0.715 0.000 2.057 27 K HA -0.078 4.242 4.320 0.000 0.000 0.206 27 K C 2.208 178.514 176.600 -0.491 0.000 1.050 27 K CA 1.429 57.033 56.287 -1.138 0.000 0.935 27 K CB -0.253 31.717 32.500 -0.882 0.000 0.715 27 K HN 0.356 nan 8.250 nan 0.000 0.439 28 R N 0.343 120.684 120.500 -0.266 0.000 2.091 28 R HA -0.098 4.242 4.340 0.000 0.000 0.238 28 R C 2.150 178.401 176.300 -0.082 0.000 1.136 28 R CA 1.923 57.962 56.100 -0.102 0.000 0.959 28 R CB -0.336 29.977 30.300 0.022 0.000 0.856 28 R HN 0.305 nan 8.270 nan 0.000 0.437 29 I N 0.055 120.497 120.570 -0.213 0.000 2.394 29 I HA -0.227 3.943 4.170 0.000 0.000 0.251 29 I C 2.474 178.613 176.117 0.037 0.000 1.136 29 I CA 1.072 62.293 61.300 -0.132 0.000 1.425 29 I CB -0.352 37.469 38.000 -0.298 0.000 1.079 29 I HN 0.239 nan 8.210 nan 0.000 0.425 30 A N 1.053 123.793 122.820 -0.133 0.000 1.898 30 A HA -0.195 4.125 4.320 0.000 0.000 0.216 30 A C 1.925 179.487 177.584 -0.037 0.000 1.181 30 A CA 1.893 53.874 52.037 -0.093 0.000 0.620 30 A CB -0.478 18.371 19.000 -0.251 0.000 0.819 30 A HN 0.384 nan 8.150 nan 0.000 0.442 31 D N 0.577 120.929 120.400 -0.080 0.000 2.097 31 D HA -0.126 4.514 4.640 0.000 0.000 0.197 31 D C 1.104 177.381 176.300 -0.037 0.000 0.984 31 D CA 1.327 55.298 54.000 -0.049 0.000 0.826 31 D CB -0.789 39.976 40.800 -0.059 0.000 0.973 31 D HN 0.326 nan 8.370 nan 0.000 0.460 32 D N -0.141 120.233 120.400 -0.043 0.000 2.228 32 D HA -0.168 4.472 4.640 0.000 0.000 0.203 32 D C 1.071 177.188 176.300 -0.304 0.000 0.988 32 D CA 0.921 54.828 54.000 -0.156 0.000 0.864 32 D CB -0.276 40.437 40.800 -0.145 0.000 0.928 32 D HN 0.407 nan 8.370 nan 0.000 0.469 33 Y N -0.247 120.019 120.300 -0.056 0.000 2.555 33 Y HA 0.196 4.746 4.550 0.000 0.000 0.259 33 Y C 1.852 177.699 175.900 -0.089 0.000 1.179 33 Y CA -0.436 57.608 58.100 -0.095 0.000 1.230 33 Y CB 0.395 38.784 38.460 -0.118 0.000 1.146 33 Y HN -0.225 nan 8.280 nan 0.000 0.526 34 K N 0.493 120.913 120.400 0.033 0.000 2.152 34 K HA -0.131 4.189 4.320 0.000 0.000 0.206 34 K C 1.905 178.506 176.600 0.002 0.000 1.048 34 K CA 1.506 57.802 56.287 0.016 0.000 0.933 34 K CB -0.322 32.178 32.500 -0.001 0.000 0.721 34 K HN 0.529 nan 8.250 nan 0.000 0.447 35 G N 0.165 108.955 108.800 -0.016 0.000 2.887 35 G HA2 -0.044 3.916 3.960 0.000 0.000 0.211 35 G HA3 -0.044 3.916 3.960 0.000 0.000 0.211 35 G C 0.925 175.811 174.900 -0.023 0.000 1.152 35 G CA -0.240 44.849 45.100 -0.019 0.000 0.769 35 G HN 0.139 nan 8.290 nan 0.000 0.541 36 K N 1.237 121.610 120.400 -0.046 0.000 2.569 36 K HA 0.085 4.405 4.320 0.000 0.000 0.193 36 K C 1.377 177.949 176.600 -0.047 0.000 1.026 36 K CA 0.407 56.645 56.287 -0.082 0.000 1.093 36 K CB -0.149 32.178 32.500 -0.288 0.000 0.849 36 K HN 0.267 nan 8.250 nan 0.000 0.509 37 G N 2.491 111.281 108.800 -0.016 0.000 2.393 37 G HA2 -0.237 3.723 3.960 0.000 0.000 0.299 37 G HA3 -0.237 3.723 3.960 0.000 0.000 0.299 37 G C 0.049 174.951 174.900 0.005 0.000 0.990 37 G CA -0.158 44.944 45.100 0.002 0.000 1.118 37 G HN 0.171 nan 8.290 nan 0.000 0.513 38 L N 0.123 121.336 121.223 -0.016 0.000 2.455 38 L HA 0.387 4.727 4.340 0.000 0.000 0.272 38 L C 1.074 177.947 176.870 0.005 0.000 1.174 38 L CA 0.988 55.820 54.840 -0.014 0.000 0.869 38 L CB 0.385 42.407 42.059 -0.061 0.000 1.130 38 L HN 0.420 nan 8.230 nan 0.000 0.474 39 R N 4.047 124.561 120.500 0.022 0.000 2.740 39 R HA 0.487 4.827 4.340 0.000 0.000 0.273 39 R C -2.590 173.729 176.300 0.031 0.000 0.998 39 R CA -1.693 54.427 56.100 0.033 0.000 0.900 39 R CB 2.494 32.827 30.300 0.054 0.000 1.223 39 R HN 0.330 nan 8.270 nan 0.000 0.466 40 P HA 0.084 nan 4.420 nan 0.000 0.274 40 P C -0.406 176.932 177.300 0.063 0.000 1.231 40 P CA 0.186 63.241 63.100 -0.075 0.000 0.790 40 P CB 0.591 32.201 31.700 -0.150 0.000 0.951 41 Y N -1.266 119.021 120.300 -0.022 0.000 2.728 41 Y HA -0.379 4.171 4.550 0.000 0.000 0.481 41 Y C 2.113 178.002 175.900 -0.019 0.000 1.108 41 Y CA 1.768 59.850 58.100 -0.031 0.000 2.921 41 Y CB -2.443 36.005 38.460 -0.019 0.000 1.016 41 Y HN 0.068 nan 8.280 nan 0.000 0.580 42 V N -0.190 119.838 119.914 0.189 0.000 2.453 42 V HA -0.094 4.026 4.120 0.000 0.000 0.247 42 V C 0.753 176.905 176.094 0.096 0.000 1.048 42 V CA 2.171 64.540 62.300 0.114 0.000 1.049 42 V CB -0.332 31.545 31.823 0.090 0.000 0.672 42 V HN 0.614 nan 8.190 nan 0.000 0.457 43 N N -0.461 118.298 118.700 0.098 0.000 3.211 43 N HA 0.126 4.866 4.740 0.000 0.000 0.183 43 N C -3.119 172.454 175.510 0.104 0.000 1.447 43 N CA -0.793 52.332 53.050 0.126 0.000 0.840 43 N CB 1.015 39.559 38.487 0.095 0.000 1.611 43 N HN 0.129 nan 8.380 nan 0.000 0.610 44 P HA 0.261 nan 4.420 nan 0.000 0.281 44 P C -0.544 176.746 177.300 -0.016 0.000 1.281 44 P CA -0.782 62.311 63.100 -0.011 0.000 0.811 44 P CB 1.198 32.855 31.700 -0.071 0.000 1.154 45 L N 1.609 122.768 121.223 -0.107 0.000 2.407 45 L HA 0.117 4.457 4.340 0.000 0.000 0.282 45 L C -0.424 176.355 176.870 -0.151 0.000 1.110 45 L CA -0.151 54.584 54.840 -0.176 0.000 0.863 45 L CB -0.577 41.297 42.059 -0.309 0.000 1.207 45 L HN 0.023 nan 8.230 nan 0.000 0.454 46 V N 6.950 126.792 119.914 -0.121 0.000 2.455 46 V HA 0.191 4.311 4.120 0.000 0.000 0.273 46 V C 0.443 176.434 176.094 -0.172 0.000 1.045 46 V CA -0.489 61.722 62.300 -0.149 0.000 0.976 46 V CB 0.815 32.541 31.823 -0.163 0.000 0.993 46 V HN 0.472 nan 8.190 nan 0.000 0.475 47 L N 6.526 127.626 121.223 -0.204 0.000 2.255 47 L HA 0.502 4.842 4.340 0.000 0.000 0.289 47 L C -0.183 176.519 176.870 -0.279 0.000 1.046 47 L CA -0.217 54.482 54.840 -0.236 0.000 0.816 47 L CB 0.895 42.794 42.059 -0.267 0.000 1.197 47 L HN 0.508 nan 8.230 nan 0.000 0.427 48 I N 2.549 122.973 120.570 -0.243 0.000 2.310 48 I HA 0.098 4.268 4.170 0.000 0.000 0.287 48 I C 0.617 176.611 176.117 -0.205 0.000 1.073 48 I CA 0.031 61.175 61.300 -0.261 0.000 1.216 48 I CB 1.260 39.063 38.000 -0.328 0.000 1.415 48 I HN 0.526 nan 8.210 nan 0.000 0.480 49 S N 6.022 121.555 115.700 -0.278 0.000 2.448 49 S HA 0.258 4.728 4.470 0.000 0.000 0.279 49 S C -0.058 174.523 174.600 -0.032 0.000 1.195 49 S CA -0.482 57.601 58.200 -0.194 0.000 1.051 49 S CB 0.567 63.526 63.200 -0.402 0.000 0.948 49 S HN 0.373 nan 8.310 nan 0.000 0.493 50 V N 8.261 128.199 119.914 0.040 0.000 2.276 50 V HA 0.198 4.318 4.120 0.000 0.000 0.249 50 V C 0.514 176.679 176.094 0.118 0.000 1.160 50 V CA -0.383 61.970 62.300 0.088 0.000 1.042 50 V CB -0.565 31.317 31.823 0.097 0.000 1.224 50 V HN 0.803 nan 8.190 nan 0.000 0.496 51 L N 3.943 125.247 121.223 0.135 0.000 2.516 51 L HA 0.043 4.383 4.340 0.000 0.000 0.288 51 L C 1.540 178.468 176.870 0.095 0.000 1.246 51 L CA 0.436 55.358 54.840 0.136 0.000 0.844 51 L CB 0.208 42.341 42.059 0.123 0.000 1.106 51 L HN 0.519 nan 8.230 nan 0.000 0.509 52 K N 1.289 121.736 120.400 0.078 0.000 2.323 52 K HA 0.034 4.354 4.320 0.000 0.000 0.197 52 K C 1.844 178.552 176.600 0.179 0.000 1.043 52 K CA 0.654 56.981 56.287 0.066 0.000 0.997 52 K CB 0.136 32.619 32.500 -0.029 0.000 0.807 52 K HN 0.896 nan 8.250 nan 0.000 0.497 53 G N 1.052 109.962 108.800 0.184 0.000 2.443 53 G HA2 -0.215 3.745 3.960 0.000 0.000 0.219 53 G HA3 -0.215 3.745 3.960 0.000 0.000 0.219 53 G C 1.361 176.415 174.900 0.257 0.000 1.131 53 G CA 1.020 46.255 45.100 0.226 0.000 0.775 53 G HN 0.364 nan 8.290 nan 0.000 0.547 54 S N 0.564 116.410 115.700 0.242 0.000 2.593 54 S HA 0.115 4.585 4.470 0.000 0.000 0.217 54 S C 1.846 176.553 174.600 0.177 0.000 0.966 54 S CA 0.350 58.680 58.200 0.217 0.000 0.914 54 S CB -0.570 62.739 63.200 0.182 0.000 0.776 54 S HN 0.552 nan 8.310 nan 0.000 0.523 55 F N 1.112 121.101 119.950 0.065 0.000 2.126 55 F HA 0.035 4.562 4.527 0.000 0.000 0.299 55 F C 2.175 177.978 175.800 0.006 0.000 1.096 55 F CA 1.162 59.204 58.000 0.070 0.000 1.255 55 F CB -0.416 38.620 39.000 0.059 0.000 0.997 55 F HN 0.212 nan 8.300 nan 0.000 0.479 56 M N -0.594 118.262 119.600 -1.241 0.000 2.123 56 M HA -0.073 4.407 4.480 0.000 0.000 0.263 56 M C 2.213 178.178 176.300 -0.557 0.000 1.069 56 M CA 1.425 56.032 55.300 -1.154 0.000 1.133 56 M CB -0.452 31.229 32.600 -1.533 0.000 1.356 56 M HN 0.324 nan 8.290 nan 0.000 0.415 57 F N 1.065 120.692 119.950 -0.538 0.000 2.063 57 F HA -0.272 4.255 4.527 0.000 0.000 0.298 57 F C 2.231 177.981 175.800 -0.083 0.000 1.109 57 F CA 2.123 60.041 58.000 -0.137 0.000 1.212 57 F CB -1.185 37.805 39.000 -0.016 0.000 0.973 57 F HN 0.126 nan 8.300 nan 0.000 0.480 58 T N 0.842 115.318 114.554 -0.130 0.000 2.622 58 T HA -0.195 4.155 4.350 0.000 0.000 0.266 58 T C 2.219 176.839 174.700 -0.133 0.000 1.047 58 T CA 1.987 63.962 62.100 -0.207 0.000 1.159 58 T CB -1.001 67.800 68.868 -0.111 0.000 0.863 58 T HN 0.356 nan 8.240 nan 0.000 0.422 59 A N 1.796 124.574 122.820 -0.069 0.000 1.917 59 A HA -0.197 4.123 4.320 0.000 0.000 0.219 59 A C 2.115 179.680 177.584 -0.032 0.000 1.182 59 A CA 2.065 54.084 52.037 -0.030 0.000 0.633 59 A CB -0.662 18.320 19.000 -0.030 0.000 0.819 59 A HN 0.399 nan 8.150 nan 0.000 0.448 60 D N -0.752 119.636 120.400 -0.020 0.000 2.120 60 D HA -0.061 4.580 4.640 0.000 0.000 0.202 60 D C 1.885 178.182 176.300 -0.005 0.000 0.972 60 D CA 1.001 55.024 54.000 0.038 0.000 0.837 60 D CB -0.547 40.355 40.800 0.170 0.000 0.989 60 D HN 0.287 nan 8.370 nan 0.000 0.469 61 L N 1.690 122.858 121.223 -0.091 0.000 1.971 61 L HA -0.216 4.124 4.340 0.000 0.000 0.215 61 L C 2.629 179.416 176.870 -0.139 0.000 1.072 61 L CA 1.962 56.684 54.840 -0.196 0.000 0.758 61 L CB -1.083 40.649 42.059 -0.544 0.000 0.889 61 L HN 0.329 nan 8.230 nan 0.000 0.433 62 C N -0.823 118.388 119.300 -0.148 0.000 2.411 62 C HA -0.137 4.323 4.460 0.000 0.000 0.279 62 C C 2.647 177.596 174.990 -0.068 0.000 1.288 62 C CA 0.880 59.830 59.018 -0.115 0.000 1.764 62 C CB -1.517 26.160 27.740 -0.106 0.000 1.974 62 C HN 0.542 nan 8.230 nan 0.000 0.498 63 R N 1.339 121.809 120.500 -0.049 0.000 2.062 63 R HA 0.061 4.401 4.340 0.000 0.000 0.229 63 R C 2.764 179.038 176.300 -0.043 0.000 1.128 63 R CA 1.449 57.526 56.100 -0.039 0.000 0.960 63 R CB -0.609 29.676 30.300 -0.025 0.000 0.855 63 R HN 0.621 nan 8.270 nan 0.000 0.432 64 A N 1.525 124.334 122.820 -0.020 0.000 1.892 64 A HA -0.191 4.129 4.320 0.000 0.000 0.218 64 A C 2.189 179.811 177.584 0.064 0.000 1.188 64 A CA 1.396 53.437 52.037 0.007 0.000 0.631 64 A CB -0.736 18.316 19.000 0.085 0.000 0.822 64 A HN 0.202 nan 8.150 nan 0.000 0.447 65 L N -0.916 120.354 121.223 0.079 0.000 2.042 65 L HA -0.296 4.044 4.340 0.000 0.000 0.210 65 L C 3.199 180.106 176.870 0.061 0.000 1.076 65 L CA 1.400 56.310 54.840 0.116 0.000 0.749 65 L CB -0.989 41.062 42.059 -0.013 0.000 0.893 65 L HN 0.725 nan 8.230 nan 0.000 0.432 66 C N 0.085 119.374 119.300 -0.018 0.000 2.413 66 C HA -0.240 4.220 4.460 0.000 0.000 0.277 66 C C 2.229 177.173 174.990 -0.077 0.000 1.265 66 C CA 1.624 60.617 59.018 -0.043 0.000 1.752 66 C CB -0.937 26.771 27.740 -0.054 0.000 1.998 66 C HN 0.467 nan 8.230 nan 0.000 0.489 67 D N -0.197 120.105 120.400 -0.163 0.000 2.265 67 D HA -0.069 4.571 4.640 0.000 0.000 0.208 67 D C 1.292 177.338 176.300 -0.425 0.000 0.977 67 D CA 1.256 55.053 54.000 -0.339 0.000 0.871 67 D CB -0.422 40.055 40.800 -0.539 0.000 0.925 67 D HN 0.727 nan 8.370 nan 0.000 0.485 68 F N -0.227 119.704 119.950 -0.032 0.000 2.653 68 F HA 0.206 4.733 4.527 0.000 0.000 0.304 68 F C 0.506 176.288 175.800 -0.030 0.000 1.092 68 F CA -0.440 57.543 58.000 -0.028 0.000 1.279 68 F CB 0.225 39.206 39.000 -0.032 0.000 1.044 68 F HN -0.231 nan 8.300 nan 0.000 0.564 69 N N 0.348 119.098 118.700 0.083 0.000 2.776 69 N HA -0.150 4.591 4.740 0.000 0.000 0.249 69 N C -0.782 174.744 175.510 0.028 0.000 1.111 69 N CA 0.353 53.425 53.050 0.036 0.000 0.711 69 N CB -1.538 36.972 38.487 0.037 0.000 1.065 69 N HN 0.012 nan 8.380 nan 0.000 0.556 70 V N 2.303 122.235 119.914 0.030 0.000 2.353 70 V HA 0.226 4.346 4.120 0.000 0.000 0.264 70 V C -1.607 174.453 176.094 -0.056 0.000 1.049 70 V CA -1.064 61.225 62.300 -0.017 0.000 0.896 70 V CB 1.093 32.901 31.823 -0.025 0.000 1.025 70 V HN 0.000 nan 8.190 nan 0.000 0.475 71 P HA 0.152 nan 4.420 nan 0.000 0.271 71 P C -0.520 176.715 177.300 -0.109 0.000 1.233 71 P CA 0.262 63.314 63.100 -0.080 0.000 0.764 71 P CB 1.110 32.770 31.700 -0.066 0.000 0.825 72 V N 1.935 121.779 119.914 -0.117 0.000 2.555 72 V HA 0.596 4.716 4.120 0.000 0.000 0.302 72 V C -0.083 175.934 176.094 -0.128 0.000 1.038 72 V CA -1.179 61.040 62.300 -0.135 0.000 0.887 72 V CB 2.254 33.992 31.823 -0.141 0.000 0.991 72 V HN 0.460 nan 8.190 nan 0.000 0.434 73 R N 5.712 126.133 120.500 -0.132 0.000 2.294 73 R HA 0.607 4.947 4.340 0.000 0.000 0.319 73 R C -0.702 175.524 176.300 -0.123 0.000 0.984 73 R CA -0.737 55.293 56.100 -0.115 0.000 0.861 73 R CB 1.265 31.493 30.300 -0.119 0.000 1.104 73 R HN 0.848 nan 8.270 nan 0.000 0.451 74 M N 3.709 123.256 119.600 -0.088 0.000 2.157 74 M HA 0.329 4.809 4.480 0.000 0.000 0.354 74 M C -0.506 175.725 176.300 -0.115 0.000 1.170 74 M CA -0.160 55.043 55.300 -0.161 0.000 1.060 74 M CB 1.398 33.953 32.600 -0.076 0.000 1.615 74 M HN 0.486 nan 8.290 nan 0.000 0.460 75 E N 2.814 122.837 120.200 -0.294 0.000 2.256 75 E HA 0.673 5.023 4.350 0.000 0.000 0.267 75 E C -1.575 174.793 176.600 -0.387 0.000 0.892 75 E CA -0.420 55.883 56.400 -0.161 0.000 0.775 75 E CB 2.681 32.304 29.700 -0.128 0.000 1.207 75 E HN 0.422 nan 8.360 nan 0.000 0.420 76 F N 1.584 121.515 119.950 -0.031 0.000 2.547 76 F HA 0.445 4.972 4.527 0.000 0.000 0.316 76 F C -0.003 175.798 175.800 0.002 0.000 1.121 76 F CA -1.125 56.869 58.000 -0.011 0.000 0.911 76 F CB 1.177 40.174 39.000 -0.004 0.000 1.179 76 F HN 0.267 nan 8.300 nan 0.000 0.443 77 I N 0.553 121.221 120.570 0.163 0.000 2.608 77 I HA 0.772 4.942 4.170 0.000 0.000 0.295 77 I C -1.100 175.088 176.117 0.119 0.000 1.049 77 I CA -0.901 60.478 61.300 0.132 0.000 1.063 77 I CB 1.563 39.643 38.000 0.133 0.000 1.248 77 I HN 0.631 nan 8.210 nan 0.000 0.424 78 C N 6.619 125.972 119.300 0.088 0.000 2.417 78 C HA 0.953 5.413 4.460 0.000 0.000 0.324 78 C C -0.074 174.939 174.990 0.038 0.000 1.240 78 C CA -0.101 58.953 59.018 0.058 0.000 1.632 78 C CB 0.589 28.348 27.740 0.032 0.000 2.241 78 C HN 0.908 nan 8.230 nan 0.000 0.499 79 V N 2.963 122.890 119.914 0.023 0.000 3.102 79 V HA 0.910 5.030 4.120 0.000 0.000 0.312 79 V C -0.395 175.667 176.094 -0.053 0.000 1.135 79 V CA -0.353 61.938 62.300 -0.015 0.000 1.022 79 V CB 1.703 33.536 31.823 0.017 0.000 1.056 79 V HN 0.864 nan 8.190 nan 0.000 0.436 80 S N 0.619 116.244 115.700 -0.125 0.000 2.571 80 S HA 0.603 5.073 4.470 0.000 0.000 0.284 80 S C -0.253 174.217 174.600 -0.217 0.000 1.128 80 S CA -0.046 58.069 58.200 -0.142 0.000 0.970 80 S CB 1.740 64.855 63.200 -0.141 0.000 1.039 80 S HN 1.595 nan 8.310 nan 0.000 0.485 81 S N 2.762 118.387 115.700 -0.125 0.000 2.560 81 S HA 0.126 4.596 4.470 0.000 0.000 0.276 81 S C 0.188 174.725 174.600 -0.105 0.000 1.350 81 S CA 0.471 58.613 58.200 -0.097 0.000 1.024 81 S CB 0.166 63.351 63.200 -0.025 0.000 0.864 81 S HN 0.751 nan 8.310 nan 0.000 0.536 82 Y N 1.496 121.770 120.300 -0.043 0.000 2.462 82 Y HA 0.376 4.926 4.550 0.000 0.000 0.253 82 Y C 1.277 177.157 175.900 -0.034 0.000 1.095 82 Y CA 0.227 58.301 58.100 -0.043 0.000 1.283 82 Y CB 0.134 38.553 38.460 -0.069 0.000 1.138 82 Y HN 0.776 nan 8.280 nan 0.000 0.522 87 T N -1.699 112.847 114.554 -0.014 0.000 2.861 87 T HA 0.599 4.949 4.350 0.000 0.000 0.287 87 T C 0.404 175.088 174.700 -0.027 0.000 1.003 87 T CA 0.093 62.176 62.100 -0.027 0.000 0.977 87 T CB 2.379 71.240 68.868 -0.010 0.000 0.996 87 T HN -0.091 nan 8.240 nan 0.000 0.448 88 S N 0.468 116.146 115.700 -0.036 0.000 2.661 88 S HA 0.066 4.536 4.470 0.000 0.000 0.275 88 S C 1.829 176.411 174.600 -0.030 0.000 1.075 88 S CA 0.141 58.326 58.200 -0.026 0.000 1.251 88 S CB 0.249 63.439 63.200 -0.018 0.000 1.167 88 S HN 0.706 nan 8.310 nan 0.000 0.648 89 S N 0.836 116.509 115.700 -0.045 0.000 2.562 89 S HA 0.320 4.791 4.470 0.000 0.000 0.221 89 S C 1.465 176.044 174.600 -0.036 0.000 0.975 89 S CA 1.323 59.501 58.200 -0.036 0.000 0.918 89 S CB -0.008 63.175 63.200 -0.029 0.000 0.772 89 S HN 0.992 nan 8.310 nan 0.000 0.531 90 G N 0.264 109.017 108.800 -0.079 0.000 2.179 90 G HA2 -0.243 3.717 3.960 0.000 0.000 0.220 90 G HA3 -0.243 3.717 3.960 0.000 0.000 0.220 90 G C -0.117 174.595 174.900 -0.314 0.000 0.990 90 G CA 0.032 45.081 45.100 -0.085 0.000 0.646 90 G HN 0.633 nan 8.290 nan 0.000 0.517 91 Q N 0.760 120.277 119.800 -0.471 0.000 2.320 91 Q HA 0.358 4.698 4.340 0.000 0.000 0.311 91 Q C 0.593 176.432 176.000 -0.268 0.000 1.083 91 Q CA 0.827 56.240 55.803 -0.651 0.000 1.001 91 Q CB 0.466 29.047 28.738 -0.262 0.000 1.074 91 Q HN 0.960 nan 8.270 nan 0.000 0.379 92 V N 1.360 121.064 119.914 -0.350 0.000 3.001 92 V HA 0.616 4.736 4.120 0.000 0.000 0.314 92 V C -0.528 175.267 176.094 -0.498 0.000 1.099 92 V CA -1.277 60.847 62.300 -0.293 0.000 0.989 92 V CB 1.913 33.660 31.823 -0.127 0.000 1.040 92 V HN 0.726 nan 8.190 nan 0.000 0.434 93 R N 2.833 122.792 120.500 -0.902 0.000 2.349 93 R HA 0.481 4.821 4.340 0.000 0.000 0.299 93 R C -0.670 175.485 176.300 -0.242 0.000 1.027 93 R CA -0.773 54.853 56.100 -0.790 0.000 0.958 93 R CB 1.145 30.883 30.300 -0.936 0.000 1.047 93 R HN 0.768 nan 8.270 nan 0.000 0.468 94 M N 6.858 126.415 119.600 -0.072 0.000 2.156 94 M HA 0.086 4.566 4.480 0.000 0.000 0.345 94 M C 0.858 177.156 176.300 -0.003 0.000 1.398 94 M CA 0.200 55.503 55.300 0.005 0.000 1.148 94 M CB 0.605 33.237 32.600 0.054 0.000 1.663 94 M HN 0.638 nan 8.290 nan 0.000 0.464 95 L N 2.563 123.782 121.223 -0.007 0.000 2.253 95 L HA 0.197 4.537 4.340 0.000 0.000 0.205 95 L C 0.310 177.188 176.870 0.014 0.000 1.078 95 L CA 0.520 55.358 54.840 -0.004 0.000 0.805 95 L CB 0.127 42.176 42.059 -0.017 0.000 0.963 95 L HN 0.491 nan 8.230 nan 0.000 0.459 96 L N -0.057 121.185 121.223 0.032 0.000 2.438 96 L HA 0.469 4.809 4.340 0.000 0.000 0.270 96 L C -1.005 175.908 176.870 0.072 0.000 0.972 96 L CA -0.312 54.554 54.840 0.044 0.000 0.831 96 L CB 1.810 43.894 42.059 0.042 0.000 1.273 96 L HN -0.182 nan 8.230 nan 0.000 0.405 97 D N 1.161 121.602 120.400 0.068 0.000 2.437 97 D HA 0.460 5.100 4.640 0.000 0.000 0.259 97 D C -0.379 175.967 176.300 0.077 0.000 1.118 97 D CA 0.079 54.135 54.000 0.094 0.000 1.017 97 D CB 1.664 42.511 40.800 0.078 0.000 1.120 97 D HN 0.662 nan 8.370 nan 0.000 0.541 98 T N -1.517 113.087 114.554 0.084 0.000 2.900 98 T HA 0.131 4.481 4.350 0.000 0.000 0.307 98 T C 1.184 175.869 174.700 -0.025 0.000 1.065 98 T CA -0.326 61.791 62.100 0.029 0.000 1.105 98 T CB 0.961 69.833 68.868 0.008 0.000 0.979 98 T HN 0.464 nan 8.240 nan 0.000 0.544 99 R N 0.553 120.991 120.500 -0.104 0.000 2.148 99 R HA 0.016 4.356 4.340 0.000 0.000 0.223 99 R C 0.058 176.123 176.300 -0.392 0.000 1.088 99 R CA 0.864 56.797 56.100 -0.278 0.000 0.985 99 R CB -0.034 30.015 30.300 -0.419 0.000 0.880 99 R HN 0.862 nan 8.270 nan 0.000 0.451 100 H N -1.561 117.494 119.070 -0.026 0.000 2.834 100 H HA 0.238 4.794 4.556 0.000 0.000 0.369 100 H C -0.557 174.742 175.328 -0.049 0.000 1.174 100 H CA -0.568 55.454 56.048 -0.044 0.000 1.165 100 H CB 1.731 31.438 29.762 -0.092 0.000 1.820 100 H HN 0.065 nan 8.280 nan 0.000 0.558 101 S N 0.989 116.758 115.700 0.115 0.000 2.592 101 S HA 0.130 4.600 4.470 0.000 0.000 0.271 101 S C 0.945 175.553 174.600 0.012 0.000 1.326 101 S CA -0.657 57.589 58.200 0.076 0.000 1.024 101 S CB 0.211 63.470 63.200 0.099 0.000 0.921 101 S HN 0.714 nan 8.310 nan 0.000 0.527 102 I N -1.580 119.022 120.570 0.054 0.000 3.904 102 I HA 0.362 4.532 4.170 0.000 0.000 0.333 102 I C 0.530 176.827 176.117 0.300 0.000 1.361 102 I CA -0.479 60.860 61.300 0.066 0.000 1.116 102 I CB -0.512 37.480 38.000 -0.013 0.000 1.028 102 I HN 0.720 nan 8.210 nan 0.000 0.398 103 E N 2.803 123.159 120.200 0.260 0.000 2.406 103 E HA 0.227 4.577 4.350 0.000 0.000 0.258 103 E C 1.144 177.707 176.600 -0.062 0.000 1.043 103 E CA 0.806 57.258 56.400 0.086 0.000 0.929 103 E CB 0.110 29.837 29.700 0.045 0.000 0.969 103 E HN 0.620 nan 8.360 nan 0.000 0.462 104 G N 4.099 112.791 108.800 -0.180 0.000 2.182 104 G HA2 -0.265 3.695 3.960 0.000 0.000 0.248 104 G HA3 -0.265 3.695 3.960 0.000 0.000 0.248 104 G C -0.628 173.945 174.900 -0.545 0.000 1.042 104 G CA 0.387 45.285 45.100 -0.337 0.000 0.775 104 G HN 0.759 nan 8.290 nan 0.000 0.501 105 H N -0.846 118.095 119.070 -0.215 0.000 2.717 105 H HA 0.526 5.082 4.556 0.000 0.000 0.366 105 H C -0.176 174.974 175.328 -0.298 0.000 1.132 105 H CA -0.895 55.026 56.048 -0.212 0.000 1.180 105 H CB 1.074 30.774 29.762 -0.103 0.000 1.678 105 H HN 0.350 nan 8.280 nan 0.000 0.537 106 H N 2.414 121.557 119.070 0.121 0.000 2.846 106 H HA 0.211 4.767 4.556 0.000 0.000 0.278 106 H C -0.462 174.876 175.328 0.017 0.000 1.117 106 H CA -0.165 55.941 56.048 0.097 0.000 1.406 106 H CB 0.158 29.991 29.762 0.118 0.000 1.445 106 H HN 0.153 nan 8.280 nan 0.000 0.469 107 V N 4.885 124.858 119.914 0.100 0.000 2.581 107 V HA 0.205 4.325 4.120 0.000 0.000 0.303 107 V C -0.176 175.950 176.094 0.052 0.000 1.041 107 V CA -0.818 61.487 62.300 0.009 0.000 0.907 107 V CB 2.414 34.206 31.823 -0.051 0.000 0.994 107 V HN 0.403 nan 8.190 nan 0.000 0.442 108 L N 5.240 126.455 121.223 -0.013 0.000 2.471 108 L HA 0.549 4.890 4.340 0.000 0.000 0.263 108 L C -0.257 176.602 176.870 -0.019 0.000 0.985 108 L CA 0.031 54.889 54.840 0.030 0.000 0.868 108 L CB 1.243 43.289 42.059 -0.020 0.000 1.203 108 L HN 0.498 nan 8.230 nan 0.000 0.429 109 I N 3.984 124.582 120.570 0.046 0.000 2.752 109 I HA 0.102 4.272 4.170 0.000 0.000 0.287 109 I C -0.114 176.045 176.117 0.070 0.000 1.188 109 I CA 0.000 61.328 61.300 0.046 0.000 1.427 109 I CB 0.598 38.693 38.000 0.159 0.000 1.365 109 I HN 0.189 nan 8.210 nan 0.000 0.585 110 V N 5.520 125.455 119.914 0.035 0.000 2.340 110 V HA 0.238 4.358 4.120 0.000 0.000 0.277 110 V C -0.140 176.038 176.094 0.139 0.000 1.017 110 V CA -0.475 61.860 62.300 0.058 0.000 0.820 110 V CB 1.374 33.148 31.823 -0.083 0.000 1.028 110 V HN 0.727 nan 8.190 nan 0.000 0.436 111 E N 2.770 123.096 120.200 0.211 0.000 2.222 111 E HA 0.382 4.732 4.350 0.000 0.000 0.267 111 E C 0.730 177.467 176.600 0.228 0.000 0.963 111 E CA -0.483 56.029 56.400 0.188 0.000 0.837 111 E CB 1.543 31.326 29.700 0.138 0.000 1.183 111 E HN 0.616 nan 8.360 nan 0.000 0.403 112 D N 3.103 123.594 120.400 0.152 0.000 2.137 112 D HA -0.012 4.628 4.640 0.000 0.000 0.202 112 D C 0.591 176.897 176.300 0.010 0.000 0.970 112 D CA 0.600 54.650 54.000 0.084 0.000 0.837 112 D CB 0.323 41.176 40.800 0.089 0.000 0.981 112 D HN 0.342 nan 8.370 nan 0.000 0.475 113 I N 0.241 120.829 120.570 0.031 0.000 2.685 113 I HA 0.210 4.380 4.170 0.000 0.000 0.289 113 I C -1.717 174.416 176.117 0.026 0.000 1.292 113 I CA -1.062 60.244 61.300 0.010 0.000 1.050 113 I CB 2.375 40.363 38.000 -0.020 0.000 1.301 113 I HN -0.127 nan 8.210 nan 0.000 0.425 114 V N 7.342 127.281 119.914 0.041 0.000 2.406 114 V HA 0.438 4.558 4.120 0.000 0.000 0.272 114 V C -0.611 175.502 176.094 0.032 0.000 1.043 114 V CA 0.616 62.942 62.300 0.043 0.000 0.915 114 V CB 1.312 33.199 31.823 0.106 0.000 0.988 114 V HN 0.950 nan 8.190 nan 0.000 0.466 115 D N 3.410 123.819 120.400 0.015 0.000 3.074 115 D HA 0.052 4.692 4.640 0.000 0.000 0.227 115 D C 1.748 178.059 176.300 0.019 0.000 1.553 115 D CA 1.397 55.404 54.000 0.013 0.000 1.347 115 D CB 0.820 41.620 40.800 -0.001 0.000 1.021 115 D HN 0.664 nan 8.370 nan 0.000 0.260 116 T N -1.272 113.288 114.554 0.011 0.000 3.043 116 T HA 0.369 4.719 4.350 0.000 0.000 0.263 116 T C 1.356 176.058 174.700 0.003 0.000 1.094 116 T CA 1.777 63.885 62.100 0.013 0.000 1.127 116 T CB 0.179 69.054 68.868 0.011 0.000 0.905 116 T HN 0.540 nan 8.240 nan 0.000 0.490 117 A N 0.157 122.962 122.820 -0.026 0.000 3.172 117 A HA -0.151 4.169 4.320 0.000 0.000 0.263 117 A C 1.393 178.898 177.584 -0.131 0.000 1.215 117 A CA 1.157 53.130 52.037 -0.106 0.000 1.065 117 A CB -2.658 16.307 19.000 -0.058 0.000 1.148 117 A HN 0.565 nan 8.150 nan 0.000 0.904 118 L N -1.203 119.989 121.223 -0.053 0.000 2.017 118 L HA -0.150 4.190 4.340 0.000 0.000 0.208 118 L C 2.747 179.617 176.870 0.000 0.000 1.073 118 L CA 2.257 57.082 54.840 -0.025 0.000 0.745 118 L CB -0.658 41.395 42.059 -0.011 0.000 0.894 118 L HN 0.572 nan 8.230 nan 0.000 0.432 119 T N 0.064 114.617 114.554 -0.001 0.000 2.701 119 T HA -0.186 4.165 4.350 0.000 0.000 0.263 119 T C 1.822 176.555 174.700 0.055 0.000 1.040 119 T CA 1.347 63.484 62.100 0.062 0.000 1.147 119 T CB -0.344 68.553 68.868 0.048 0.000 0.865 119 T HN 0.112 nan 8.240 nan 0.000 0.426 120 L N 2.250 123.424 121.223 -0.080 0.000 2.043 120 L HA -0.117 4.223 4.340 0.000 0.000 0.212 120 L C 2.079 178.754 176.870 -0.326 0.000 1.075 120 L CA 1.918 56.639 54.840 -0.198 0.000 0.752 120 L CB -0.937 40.910 42.059 -0.352 0.000 0.891 120 L HN 0.208 nan 8.230 nan 0.000 0.432 121 N N -1.812 116.620 118.700 -0.447 0.000 2.166 121 N HA -0.301 4.439 4.740 0.000 0.000 0.186 121 N C 1.963 177.539 175.510 0.110 0.000 1.019 121 N CA 1.621 54.525 53.050 -0.244 0.000 0.856 121 N CB -0.447 37.978 38.487 -0.103 0.000 0.993 121 N HN 0.560 nan 8.380 nan 0.000 0.426 122 Y N 0.777 121.071 120.300 -0.010 0.000 2.200 122 Y HA -0.017 4.533 4.550 0.000 0.000 0.290 122 Y C 1.809 177.784 175.900 0.124 0.000 1.137 122 Y CA 1.443 59.569 58.100 0.043 0.000 1.163 122 Y CB -0.306 38.160 38.460 0.011 0.000 0.988 122 Y HN 0.087 nan 8.280 nan 0.000 0.518 123 L N -1.255 119.994 121.223 0.044 0.000 2.046 123 L HA -0.244 4.096 4.340 0.000 0.000 0.208 123 L C 2.303 179.256 176.870 0.139 0.000 1.077 123 L CA 1.752 56.601 54.840 0.015 0.000 0.747 123 L CB -1.080 41.129 42.059 0.250 0.000 0.896 123 L HN 0.268 nan 8.230 nan 0.000 0.432 124 Y N 0.475 120.875 120.300 0.166 0.000 2.069 124 Y HA -0.383 4.167 4.550 0.000 0.000 0.278 124 Y C 2.867 178.912 175.900 0.243 0.000 1.175 124 Y CA 2.023 60.290 58.100 0.278 0.000 1.134 124 Y CB -0.441 38.249 38.460 0.384 0.000 0.965 124 Y HN 0.171 nan 8.280 nan 0.000 0.498 125 H N -0.899 118.271 119.070 0.167 0.000 2.353 125 H HA -0.235 4.321 4.556 0.000 0.000 0.300 125 H C 2.303 177.570 175.328 -0.102 0.000 1.090 125 H CA 1.761 57.839 56.048 0.050 0.000 1.327 125 H CB -0.240 29.538 29.762 0.026 0.000 1.383 125 H HN 0.504 nan 8.280 nan 0.000 0.508 126 M N 0.255 119.727 119.600 -0.213 0.000 2.065 126 M HA -0.255 4.226 4.480 0.000 0.000 0.259 126 M C 1.563 177.638 176.300 -0.376 0.000 1.069 126 M CA 1.820 56.858 55.300 -0.436 0.000 1.110 126 M CB -0.403 31.725 32.600 -0.787 0.000 1.328 126 M HN 0.167 nan 8.290 nan 0.000 0.405 127 Y N -1.353 118.881 120.300 -0.109 0.000 2.395 127 Y HA -0.056 4.494 4.550 0.000 0.000 0.293 127 Y C 1.986 177.796 175.900 -0.150 0.000 1.123 127 Y CA 0.825 58.854 58.100 -0.119 0.000 1.227 127 Y CB -0.304 38.085 38.460 -0.119 0.000 1.012 127 Y HN 0.317 nan 8.280 nan 0.000 0.552 128 F N 1.214 121.028 119.950 -0.227 0.000 2.161 128 F HA -0.256 4.271 4.527 0.000 0.000 0.300 128 F C 2.230 177.949 175.800 -0.136 0.000 1.089 128 F CA 1.975 59.821 58.000 -0.257 0.000 1.282 128 F CB -0.411 38.390 39.000 -0.332 0.000 1.010 128 F HN -0.052 nan 8.300 nan 0.000 0.485 129 T N -1.482 113.105 114.554 0.055 0.000 3.163 129 T HA -0.036 4.314 4.350 0.000 0.000 0.260 129 T C 1.600 176.269 174.700 -0.052 0.000 1.156 129 T CA 0.418 62.527 62.100 0.015 0.000 1.072 129 T CB -0.422 68.466 68.868 0.034 0.000 0.937 129 T HN 0.245 nan 8.240 nan 0.000 0.528 130 R N 0.844 121.306 120.500 -0.064 0.000 2.480 130 R HA 0.310 4.650 4.340 0.000 0.000 0.277 130 R C 0.042 176.299 176.300 -0.072 0.000 1.008 130 R CA -0.346 55.734 56.100 -0.032 0.000 1.090 130 R CB -0.006 30.322 30.300 0.046 0.000 1.234 130 R HN 0.215 nan 8.270 nan 0.000 0.549 131 R N 0.609 121.011 120.500 -0.163 0.000 3.188 131 R HA -0.133 4.208 4.340 0.000 0.000 0.247 131 R C -2.469 173.732 176.300 -0.165 0.000 0.918 131 R CA 0.060 56.042 56.100 -0.196 0.000 0.629 131 R CB -1.072 29.154 30.300 -0.123 0.000 1.087 131 R HN 0.271 nan 8.270 nan 0.000 0.462 132 P HA 0.096 nan 4.420 nan 0.000 0.279 132 P C 0.424 177.605 177.300 -0.199 0.000 1.252 132 P CA 0.190 63.207 63.100 -0.137 0.000 0.811 132 P CB 1.176 32.814 31.700 -0.103 0.000 1.035 133 A N 2.531 125.197 122.820 -0.257 0.000 1.948 133 A HA -0.060 4.260 4.320 0.000 0.000 0.220 133 A C 0.916 178.368 177.584 -0.219 0.000 1.177 133 A CA 1.917 53.746 52.037 -0.346 0.000 0.636 133 A CB -0.991 17.556 19.000 -0.755 0.000 0.815 133 A HN 0.763 nan 8.150 nan 0.000 0.449 134 S N -2.847 112.764 115.700 -0.148 0.000 2.552 134 S HA 0.598 5.068 4.470 0.000 0.000 0.272 134 S C -1.324 173.325 174.600 0.081 0.000 1.150 134 S CA -0.688 57.537 58.200 0.041 0.000 0.849 134 S CB 1.370 64.708 63.200 0.230 0.000 1.113 134 S HN 0.817 nan 8.310 nan 0.000 0.458 135 L N 1.209 122.514 121.223 0.137 0.000 2.439 135 L HA 0.760 5.100 4.340 0.000 0.000 0.270 135 L C -1.073 176.016 176.870 0.364 0.000 0.972 135 L CA -0.012 54.929 54.840 0.169 0.000 0.836 135 L CB 1.351 43.406 42.059 -0.006 0.000 1.255 135 L HN 0.924 nan 8.230 nan 0.000 0.404 136 K N 1.873 122.493 120.400 0.367 0.000 2.522 136 K HA 0.825 5.146 4.320 0.000 0.000 0.275 136 K C -1.263 175.561 176.600 0.374 0.000 1.006 136 K CA -0.852 55.664 56.287 0.382 0.000 0.890 136 K CB 2.516 35.231 32.500 0.358 0.000 1.475 136 K HN 0.614 nan 8.250 nan 0.000 0.441 137 T N -2.145 112.611 114.554 0.338 0.000 2.893 137 T HA 0.529 4.880 4.350 0.000 0.000 0.293 137 T C -1.091 173.826 174.700 0.362 0.000 1.027 137 T CA -0.823 61.478 62.100 0.335 0.000 0.988 137 T CB 1.583 70.681 68.868 0.382 0.000 1.043 137 T HN 0.305 nan 8.240 nan 0.000 0.461 138 V N 2.839 122.950 119.914 0.329 0.000 2.540 138 V HA 0.822 4.942 4.120 0.000 0.000 0.302 138 V C -1.315 175.002 176.094 0.372 0.000 1.035 138 V CA -0.581 61.938 62.300 0.365 0.000 0.873 138 V CB 1.510 33.486 31.823 0.255 0.000 0.992 138 V HN 0.981 nan 8.190 nan 0.000 0.428 139 V N 7.344 127.469 119.914 0.352 0.000 2.577 139 V HA 0.348 4.468 4.120 0.000 0.000 0.303 139 V C 0.744 176.891 176.094 0.088 0.000 1.042 139 V CA -0.266 62.196 62.300 0.270 0.000 0.872 139 V CB 1.283 33.209 31.823 0.172 0.000 0.998 139 V HN 0.992 nan 8.190 nan 0.000 0.423 140 L N 5.180 126.244 121.223 -0.266 0.000 1.956 140 L HA 0.001 4.341 4.340 0.000 0.000 0.216 140 L C 0.526 177.213 176.870 -0.304 0.000 1.073 140 L CA 2.258 56.661 54.840 -0.729 0.000 0.762 140 L CB -0.034 41.383 42.059 -1.070 0.000 0.889 140 L HN 0.525 nan 8.230 nan 0.000 0.433 141 L N -0.099 121.020 121.223 -0.173 0.000 2.334 141 L HA 0.404 4.744 4.340 0.000 0.000 0.273 141 L C -1.260 175.599 176.870 -0.017 0.000 1.013 141 L CA -0.713 54.078 54.840 -0.081 0.000 0.816 141 L CB 1.619 43.647 42.059 -0.051 0.000 1.278 141 L HN 0.174 nan 8.230 nan 0.000 0.431 142 D N 1.970 122.374 120.400 0.006 0.000 2.970 142 D HA 0.232 4.872 4.640 0.000 0.000 0.230 142 D C -1.042 175.276 176.300 0.030 0.000 1.276 142 D CA -0.506 53.512 54.000 0.030 0.000 0.910 142 D CB 1.712 42.538 40.800 0.043 0.000 1.590 142 D HN 0.260 nan 8.370 nan 0.000 0.551 143 K N 3.900 124.318 120.400 0.030 0.000 2.432 143 K HA 0.291 4.611 4.320 0.000 0.000 0.226 143 K C 1.435 178.054 176.600 0.032 0.000 1.057 143 K CA -0.587 55.715 56.287 0.026 0.000 1.034 143 K CB 1.052 33.561 32.500 0.014 0.000 1.561 143 K HN 0.279 nan 8.250 nan 0.000 0.492 144 R N 1.582 122.101 120.500 0.032 0.000 2.113 144 R HA -0.213 4.127 4.340 0.000 0.000 0.244 144 R C 1.964 178.282 176.300 0.030 0.000 1.142 144 R CA 2.088 58.207 56.100 0.032 0.000 0.953 144 R CB 0.099 30.413 30.300 0.022 0.000 0.860 144 R HN 0.605 nan 8.270 nan 0.000 0.438 145 E N 0.020 120.233 120.200 0.023 0.000 2.051 145 E HA -0.137 4.213 4.350 0.000 0.000 0.192 145 E C 1.825 178.438 176.600 0.023 0.000 0.991 145 E CA 1.793 58.205 56.400 0.020 0.000 0.799 145 E CB -1.013 28.697 29.700 0.015 0.000 0.748 145 E HN 0.349 nan 8.360 nan 0.000 0.449 146 G N 2.131 110.946 108.800 0.024 0.000 2.615 146 G HA2 -0.192 3.768 3.960 0.000 0.000 0.213 146 G HA3 -0.192 3.768 3.960 0.000 0.000 0.213 146 G C 0.688 175.604 174.900 0.027 0.000 1.135 146 G CA -0.217 44.897 45.100 0.023 0.000 0.772 146 G HN 0.019 nan 8.290 nan 0.000 0.542 147 R N -0.728 119.793 120.500 0.034 0.000 2.756 147 R HA 0.209 4.549 4.340 0.000 0.000 0.264 147 R C 0.915 177.233 176.300 0.030 0.000 1.026 147 R CA -0.036 56.089 56.100 0.042 0.000 1.121 147 R CB 0.415 30.748 30.300 0.055 0.000 0.999 147 R HN 0.135 nan 8.270 nan 0.000 0.449 148 R N -0.127 120.391 120.500 0.029 0.000 2.369 148 R HA 0.212 4.552 4.340 0.000 0.000 0.210 148 R C -0.255 176.060 176.300 0.025 0.000 0.881 148 R CA 0.137 56.250 56.100 0.021 0.000 1.031 148 R CB 0.912 31.221 30.300 0.014 0.000 1.184 148 R HN 0.349 nan 8.270 nan 0.000 0.581 149 V N 2.022 121.959 119.914 0.038 0.000 2.709 149 V HA 0.544 4.664 4.120 0.000 0.000 0.308 149 V C -2.634 173.515 176.094 0.092 0.000 1.062 149 V CA -2.900 59.433 62.300 0.054 0.000 0.901 149 V CB 2.176 34.028 31.823 0.048 0.000 1.003 149 V HN 0.035 nan 8.190 nan 0.000 0.425 150 P HA 0.199 nan 4.420 nan 0.000 0.263 150 P C -1.260 176.141 177.300 0.169 0.000 1.195 150 P CA 0.449 63.600 63.100 0.085 0.000 0.762 150 P CB -0.011 31.713 31.700 0.041 0.000 0.799 151 F N 2.358 122.290 119.950 -0.029 0.000 2.670 151 F HA 0.242 4.769 4.527 0.000 0.000 0.332 151 F C -0.979 174.790 175.800 -0.051 0.000 1.179 151 F CA -0.194 57.778 58.000 -0.047 0.000 1.076 151 F CB 1.453 40.436 39.000 -0.028 0.000 1.322 151 F HN 0.286 nan 8.300 nan 0.000 0.515 152 S N 4.315 119.632 115.700 -0.638 0.000 2.454 152 S HA 0.929 5.399 4.470 0.000 0.000 0.306 152 S C -0.402 173.862 174.600 -0.560 0.000 1.100 152 S CA -0.546 57.407 58.200 -0.412 0.000 1.087 152 S CB 1.726 64.742 63.200 -0.307 0.000 1.019 152 S HN 0.958 nan 8.310 nan 0.000 0.480 153 A N 1.973 124.685 122.820 -0.181 0.000 2.316 153 A HA 0.467 4.787 4.320 0.000 0.000 0.284 153 A C 0.742 178.246 177.584 -0.133 0.000 1.115 153 A CA -0.704 51.304 52.037 -0.048 0.000 0.812 153 A CB 0.181 19.266 19.000 0.141 0.000 1.064 153 A HN 0.921 nan 8.150 nan 0.000 0.489 154 D N -0.422 119.900 120.400 -0.129 0.000 2.194 154 D HA 0.010 4.650 4.640 0.000 0.000 0.204 154 D C -0.585 175.307 176.300 -0.680 0.000 0.964 154 D CA 1.827 55.593 54.000 -0.390 0.000 0.846 154 D CB 0.066 40.674 40.800 -0.320 0.000 0.962 154 D HN 0.608 nan 8.370 nan 0.000 0.490 155 Y N -0.774 119.566 120.300 0.066 0.000 2.524 155 Y HA 0.465 5.015 4.550 0.000 0.000 0.347 155 Y C -0.441 175.507 175.900 0.081 0.000 1.005 155 Y CA -1.024 57.116 58.100 0.068 0.000 1.025 155 Y CB 2.499 41.011 38.460 0.086 0.000 1.275 155 Y HN -0.397 nan 8.280 nan 0.000 0.460 156 V N 3.630 123.663 119.914 0.199 0.000 2.524 156 V HA 0.269 4.390 4.120 0.000 0.000 0.297 156 V C -0.156 175.976 176.094 0.063 0.000 1.035 156 V CA -0.367 61.997 62.300 0.107 0.000 0.867 156 V CB 1.536 33.389 31.823 0.051 0.000 1.004 156 V HN 0.815 nan 8.190 nan 0.000 0.426 157 V N 5.744 125.666 119.914 0.014 0.000 2.307 157 V HA 0.219 4.339 4.120 0.000 0.000 0.245 157 V C 0.928 176.924 176.094 -0.164 0.000 1.045 157 V CA 2.037 64.294 62.300 -0.072 0.000 1.024 157 V CB 0.028 31.744 31.823 -0.178 0.000 0.651 157 V HN 1.046 nan 8.190 nan 0.000 0.449 158 A N -0.981 121.723 122.820 -0.194 0.000 2.604 158 A HA 0.640 4.960 4.320 0.000 0.000 0.295 158 A C -0.967 176.578 177.584 -0.065 0.000 1.067 158 A CA -0.706 51.216 52.037 -0.191 0.000 0.683 158 A CB 1.002 19.695 19.000 -0.512 0.000 1.281 158 A HN 0.305 nan 8.150 nan 0.000 0.407 159 N N -0.829 117.881 118.700 0.016 0.000 2.476 159 N HA 0.827 5.567 4.740 0.000 0.000 0.276 159 N C -0.516 175.060 175.510 0.110 0.000 1.204 159 N CA -0.101 52.979 53.050 0.050 0.000 0.974 159 N CB 1.347 39.859 38.487 0.042 0.000 1.204 159 N HN 0.760 nan 8.380 nan 0.000 0.543 160 I N -3.706 116.913 120.570 0.081 0.000 3.021 160 I HA 0.534 4.704 4.170 0.000 0.000 0.305 160 I C -2.863 173.277 176.117 0.040 0.000 1.434 160 I CA -1.923 59.426 61.300 0.081 0.000 0.969 160 I CB 1.949 40.008 38.000 0.099 0.000 1.328 160 I HN 0.345 nan 8.210 nan 0.000 0.486 161 P HA 0.144 nan 4.420 nan 0.000 0.282 161 P C -0.917 176.390 177.300 0.011 0.000 1.287 161 P CA -0.395 62.714 63.100 0.014 0.000 0.792 161 P CB 0.690 32.393 31.700 0.005 0.000 1.163 162 N N -0.339 118.368 118.700 0.012 0.000 2.895 162 N HA 0.260 5.000 4.740 0.000 0.000 0.277 162 N C -0.459 175.065 175.510 0.023 0.000 1.185 162 N CA -0.187 52.872 53.050 0.015 0.000 1.106 162 N CB -0.231 38.266 38.487 0.017 0.000 1.422 162 N HN 0.379 nan 8.380 nan 0.000 0.521 163 A N 2.144 124.976 122.820 0.020 0.000 2.294 163 A HA 0.416 4.736 4.320 0.000 0.000 0.330 163 A C -0.739 176.887 177.584 0.070 0.000 1.133 163 A CA -0.623 51.440 52.037 0.043 0.000 0.836 163 A CB 0.643 19.655 19.000 0.020 0.000 1.190 163 A HN 0.551 nan 8.150 nan 0.000 0.492 164 F N 2.327 122.271 119.950 -0.009 0.000 2.413 164 F HA 0.472 4.999 4.527 0.000 0.000 0.359 164 F C 0.059 175.865 175.800 0.010 0.000 1.122 164 F CA 0.092 58.093 58.000 0.002 0.000 1.160 164 F CB 0.534 39.525 39.000 -0.014 0.000 1.146 164 F HN 0.358 nan 8.300 nan 0.000 0.514 165 V N 6.523 126.273 119.914 -0.273 0.000 3.211 165 V HA 0.630 4.750 4.120 0.000 0.000 0.319 165 V C 0.121 176.187 176.094 -0.047 0.000 1.096 165 V CA -0.887 61.362 62.300 -0.085 0.000 1.029 165 V CB 1.786 33.569 31.823 -0.068 0.000 1.137 165 V HN 0.662 nan 8.190 nan 0.000 0.453 166 I N -1.860 118.741 120.570 0.052 0.000 3.066 166 I HA 0.969 5.140 4.170 0.000 0.000 0.307 166 I C -0.130 176.064 176.117 0.128 0.000 1.366 166 I CA -0.598 60.786 61.300 0.141 0.000 0.972 166 I CB 1.960 40.103 38.000 0.239 0.000 1.307 166 I HN 1.204 nan 8.210 nan 0.000 0.470 167 G N 1.170 110.086 108.800 0.194 0.000 2.629 167 G HA2 0.119 4.080 3.960 0.000 0.000 0.686 167 G HA3 0.119 4.080 3.960 0.000 0.000 0.686 167 G C -0.528 174.524 174.900 0.254 0.000 1.232 167 G CA 0.113 45.331 45.100 0.196 0.000 0.803 167 G HN 2.379 nan 8.290 nan 0.000 0.638 168 Y N -0.380 119.973 120.300 0.087 0.000 3.825 168 Y HA -0.107 4.443 4.550 0.000 0.000 0.221 168 Y C 1.875 177.780 175.900 0.009 0.000 1.195 168 Y CA 3.490 61.609 58.100 0.031 0.000 1.699 168 Y CB -1.091 37.374 38.460 0.007 0.000 1.531 168 Y HN 2.783 nan 8.280 nan 0.000 0.640 169 G N -1.234 107.615 108.800 0.081 0.000 2.699 169 G HA2 -0.185 3.775 3.960 0.000 0.000 0.198 169 G HA3 -0.185 3.775 3.960 0.000 0.000 0.198 169 G C -0.093 174.963 174.900 0.260 0.000 1.033 169 G CA -0.318 44.905 45.100 0.205 0.000 0.728 169 G HN 0.509 nan 8.290 nan 0.000 0.484 170 L N 2.509 123.843 121.223 0.185 0.000 2.349 170 L HA 0.624 4.964 4.340 0.000 0.000 0.275 170 L C 0.227 177.215 176.870 0.197 0.000 1.115 170 L CA -0.165 54.764 54.840 0.148 0.000 0.820 170 L CB 1.084 43.192 42.059 0.081 0.000 1.135 170 L HN 0.560 nan 8.230 nan 0.000 0.445 171 D N 0.388 120.911 120.400 0.204 0.000 2.477 171 D HA 0.397 5.037 4.640 0.000 0.000 0.234 171 D C -1.235 175.355 176.300 0.484 0.000 1.048 171 D CA -0.693 53.480 54.000 0.288 0.000 0.959 171 D CB 1.465 42.368 40.800 0.171 0.000 1.408 171 D HN 0.396 nan 8.370 nan 0.000 0.496 172 Y N 1.221 121.771 120.300 0.417 0.000 2.338 172 Y HA 0.393 4.943 4.550 0.000 0.000 0.328 172 Y C -0.538 175.475 175.900 0.187 0.000 0.965 172 Y CA -1.261 57.086 58.100 0.412 0.000 1.208 172 Y CB 0.685 39.401 38.460 0.428 0.000 1.132 172 Y HN 0.680 nan 8.280 nan 0.000 0.469 173 D N 4.802 125.166 120.400 -0.059 0.000 2.737 173 D HA -0.263 4.377 4.640 0.000 0.000 0.238 173 D C 0.103 176.280 176.300 -0.206 0.000 1.157 173 D CA 1.901 55.762 54.000 -0.231 0.000 0.694 173 D CB -1.215 39.274 40.800 -0.519 0.000 1.021 173 D HN 0.865 nan 8.370 nan 0.000 0.420 174 D N -0.555 119.797 120.400 -0.079 0.000 2.911 174 D HA -0.191 4.449 4.640 0.000 0.000 0.227 174 D C -0.684 175.529 176.300 -0.146 0.000 1.164 174 D CA 1.749 55.696 54.000 -0.089 0.000 0.782 174 D CB -0.871 39.863 40.800 -0.110 0.000 1.094 174 D HN 0.513 nan 8.370 nan 0.000 0.425 175 T N -1.283 113.177 114.554 -0.158 0.000 2.893 175 T HA 0.501 4.852 4.350 0.000 0.000 0.291 175 T C 0.250 174.863 174.700 -0.145 0.000 1.028 175 T CA -0.289 61.597 62.100 -0.356 0.000 0.995 175 T CB 1.572 69.980 68.868 -0.767 0.000 1.051 175 T HN 0.132 nan 8.240 nan 0.000 0.470 176 Y N -0.701 119.603 120.300 0.005 0.000 4.928 176 Y HA -0.280 4.270 4.550 0.000 0.000 0.272 176 Y C 1.708 177.673 175.900 0.108 0.000 0.889 176 Y CA 0.307 58.426 58.100 0.031 0.000 1.783 176 Y CB -1.694 36.804 38.460 0.064 0.000 1.218 176 Y HN 0.590 nan 8.280 nan 0.000 0.500 177 R N 1.705 122.334 120.500 0.214 0.000 2.237 177 R HA -0.100 4.240 4.340 0.000 0.000 0.219 177 R C 1.743 178.213 176.300 0.283 0.000 1.080 177 R CA 1.367 57.620 56.100 0.254 0.000 0.995 177 R CB -0.341 30.116 30.300 0.260 0.000 0.875 177 R HN 0.641 nan 8.270 nan 0.000 0.462 178 E N 2.099 122.436 120.200 0.228 0.000 2.482 178 E HA -0.065 4.285 4.350 0.000 0.000 0.196 178 E C 0.143 176.880 176.600 0.228 0.000 1.047 178 E CA 0.155 56.696 56.400 0.235 0.000 0.869 178 E CB -0.037 29.760 29.700 0.162 0.000 0.836 178 E HN 0.330 nan 8.360 nan 0.000 0.520 179 L N 1.371 122.739 121.223 0.243 0.000 2.483 179 L HA 0.121 4.461 4.340 0.000 0.000 0.276 179 L C 1.971 178.995 176.870 0.257 0.000 1.213 179 L CA -0.188 54.803 54.840 0.252 0.000 0.843 179 L CB 0.486 42.654 42.059 0.182 0.000 1.107 179 L HN -0.059 nan 8.230 nan 0.000 0.487 180 R N 0.298 120.961 120.500 0.271 0.000 2.093 180 R HA 0.007 4.347 4.340 0.000 0.000 0.224 180 R C -0.094 176.337 176.300 0.220 0.000 1.101 180 R CA 0.769 57.026 56.100 0.262 0.000 0.979 180 R CB 0.161 30.596 30.300 0.225 0.000 0.877 180 R HN 0.728 nan 8.270 nan 0.000 0.441 181 D N -0.228 120.279 120.400 0.178 0.000 2.392 181 D HA 0.242 4.883 4.640 0.000 0.000 0.246 181 D C -0.391 175.939 176.300 0.050 0.000 1.013 181 D CA -0.615 53.440 54.000 0.091 0.000 0.993 181 D CB 1.904 42.778 40.800 0.124 0.000 1.219 181 D HN -0.097 nan 8.370 nan 0.000 0.538 182 I N 1.069 121.667 120.570 0.047 0.000 2.315 182 I HA 0.187 4.357 4.170 0.000 0.000 0.291 182 I C 0.273 176.382 176.117 -0.014 0.000 1.006 182 I CA -0.549 60.787 61.300 0.060 0.000 1.265 182 I CB 1.306 39.389 38.000 0.139 0.000 1.387 182 I HN 0.173 nan 8.210 nan 0.000 0.475 183 V N 4.309 124.185 119.914 -0.063 0.000 3.102 183 V HA 0.580 4.700 4.120 0.000 0.000 0.312 183 V C -0.507 175.548 176.094 -0.065 0.000 1.135 183 V CA -0.832 61.400 62.300 -0.113 0.000 1.022 183 V CB 2.133 33.814 31.823 -0.237 0.000 1.056 183 V HN 0.295 nan 8.190 nan 0.000 0.436 184 V N 4.034 123.908 119.914 -0.067 0.000 2.353 184 V HA 0.264 4.385 4.120 0.000 0.000 0.264 184 V C 0.321 176.409 176.094 -0.011 0.000 1.049 184 V CA -0.270 62.017 62.300 -0.021 0.000 0.896 184 V CB 0.750 32.556 31.823 -0.030 0.000 1.025 184 V HN 0.840 nan 8.190 nan 0.000 0.475 185 L N 8.000 129.248 121.223 0.042 0.000 2.667 185 L HA 0.075 4.415 4.340 0.000 0.000 0.278 185 L C 0.985 177.854 176.870 -0.002 0.000 1.217 185 L CA 0.497 55.342 54.840 0.008 0.000 0.935 185 L CB 0.132 42.204 42.059 0.022 0.000 1.193 185 L HN 0.743 nan 8.230 nan 0.000 0.493 186 R N 5.319 125.800 120.500 -0.033 0.000 2.438 186 R HA 0.287 4.627 4.340 0.000 0.000 0.287 186 R C -1.871 174.392 176.300 -0.061 0.000 1.077 186 R CA -1.253 54.827 56.100 -0.033 0.000 1.034 186 R CB -0.450 29.823 30.300 -0.045 0.000 0.993 186 R HN 0.448 nan 8.270 nan 0.000 0.459 187 P HA -0.271 nan 4.420 nan 0.000 0.219 187 P C 0.027 177.016 177.300 -0.518 0.000 1.153 187 P CA 1.539 64.624 63.100 -0.025 0.000 0.865 187 P CB 0.079 31.813 31.700 0.057 0.000 0.788 188 E N -1.167 118.851 120.200 -0.303 0.000 2.379 188 E HA 0.054 4.404 4.350 0.000 0.000 0.209 188 E C 0.642 177.071 176.600 -0.285 0.000 1.284 188 E CA -0.162 56.053 56.400 -0.310 0.000 1.333 188 E CB -0.309 29.301 29.700 -0.149 0.000 1.307 188 E HN 0.087 nan 8.360 nan 0.000 0.441 189 V N -0.332 119.341 119.914 -0.402 0.000 3.264 189 V HA 0.008 4.128 4.120 0.000 0.000 0.262 189 V C 0.215 176.174 176.094 -0.225 0.000 1.616 189 V CA -0.204 61.967 62.300 -0.215 0.000 1.033 189 V CB 0.152 31.906 31.823 -0.115 0.000 0.865 189 V HN 0.342 nan 8.190 nan 0.000 0.420 190 Y N 0.000 120.175 120.300 -0.208 0.000 2.660 190 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 190 Y CA 0.000 57.969 58.100 -0.218 0.000 1.940 190 Y CB 0.000 38.299 38.460 -0.269 0.000 1.050 190 Y HN 0.000 nan 8.280 nan 0.000 0.758