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 3gbs_1_A DATA FIRST_RESID 26 DATA SEQUENCE LTGGDELRDG PcKPITFIFA RASTEPGLLG ISTGPAVcNR LKLARSGDVA DATA SEQUENCE cQGVGPRYTA DLPSNALPEG TSQAAIAEAQ GLFEQAVSKc PDTQIVAGGY DATA SEQUENCE SQGTAVMNGA IKRLSADVQD KIKGVVLFGY TRNAQERGQI ANFPKDKVKV DATA SEQUENCE YcAVGDLVcL GTLIVAPPHF SYLSDTGDAS DFLLSQL 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 26 L HA 0.000 nan 4.340 nan 0.000 0.249 26 L C 0.000 176.874 176.870 0.006 0.000 1.165 26 L CA 0.000 54.843 54.840 0.005 0.000 0.813 26 L CB 0.000 42.063 42.059 0.006 0.000 0.961 27 T N -0.199 114.359 114.554 0.007 0.000 2.983 27 T HA 0.457 4.805 4.350 -0.003 0.000 0.250 27 T C 0.707 175.414 174.700 0.012 0.000 1.037 27 T CA 0.592 62.697 62.100 0.008 0.000 1.142 27 T CB -0.054 68.818 68.868 0.007 0.000 0.876 27 T HN 0.857 nan 8.240 nan 0.000 0.455 28 G N -1.143 107.665 108.800 0.013 0.000 2.432 28 G HA2 0.493 4.451 3.960 -0.003 0.000 0.331 28 G HA3 0.493 4.451 3.960 -0.003 0.000 0.331 28 G C 0.862 175.775 174.900 0.022 0.000 1.170 28 G CA -0.323 44.788 45.100 0.019 0.000 0.943 28 G HN 1.030 nan 8.290 nan 0.000 0.483 29 G N 0.444 109.261 108.800 0.029 0.000 2.225 29 G HA2 -0.242 3.716 3.960 -0.003 0.000 0.254 29 G HA3 -0.242 3.716 3.960 -0.003 0.000 0.254 29 G C 0.500 175.409 174.900 0.015 0.000 0.988 29 G CA 0.692 45.809 45.100 0.028 0.000 0.625 29 G HN 0.759 nan 8.290 nan 0.000 0.527 30 D N 0.190 120.596 120.400 0.011 0.000 2.720 30 D HA 0.295 4.933 4.640 -0.003 0.000 0.285 30 D C 1.639 177.941 176.300 0.003 0.000 1.359 30 D CA -0.103 53.899 54.000 0.003 0.000 0.818 30 D CB 0.076 40.878 40.800 0.004 0.000 1.108 30 D HN 0.553 nan 8.370 nan 0.000 0.474 31 E N -0.180 120.026 120.200 0.009 0.000 2.268 31 E HA -0.139 4.209 4.350 -0.003 0.000 0.195 31 E C 1.764 178.368 176.600 0.007 0.000 0.995 31 E CA 0.437 56.844 56.400 0.013 0.000 0.836 31 E CB 0.469 30.184 29.700 0.025 0.000 0.763 31 E HN 0.208 nan 8.360 nan 0.000 0.491 32 L N 1.034 122.255 121.223 -0.004 0.000 2.044 32 L HA -0.081 4.257 4.340 -0.003 0.000 0.205 32 L C 2.069 178.934 176.870 -0.008 0.000 1.075 32 L CA 1.601 56.436 54.840 -0.009 0.000 0.747 32 L CB -0.074 41.967 42.059 -0.030 0.000 0.903 32 L HN -0.145 nan 8.230 nan 0.000 0.435 33 R N -0.450 120.044 120.500 -0.011 0.000 2.092 33 R HA -0.110 4.228 4.340 -0.003 0.000 0.231 33 R C 1.607 177.906 176.300 -0.001 0.000 1.119 33 R CA 1.549 57.645 56.100 -0.007 0.000 0.970 33 R CB -0.326 29.969 30.300 -0.008 0.000 0.864 33 R HN 0.398 nan 8.270 nan 0.000 0.440 34 D N -0.703 119.698 120.400 0.001 0.000 2.289 34 D HA 0.098 4.736 4.640 -0.003 0.000 0.207 34 D C 0.744 177.047 176.300 0.005 0.000 0.966 34 D CA 1.002 55.004 54.000 0.004 0.000 0.868 34 D CB 0.215 41.017 40.800 0.005 0.000 0.943 34 D HN 0.339 nan 8.370 nan 0.000 0.514 35 G N 1.088 109.892 108.800 0.006 0.000 2.894 35 G HA2 -0.201 3.757 3.960 -0.003 0.000 0.247 35 G HA3 -0.201 3.757 3.960 -0.003 0.000 0.247 35 G C -2.236 172.669 174.900 0.009 0.000 1.442 35 G CA -0.496 44.609 45.100 0.008 0.000 0.897 35 G HN 0.111 nan 8.290 nan 0.000 0.550 36 P HA 0.457 nan 4.420 nan 0.000 0.277 36 P C 0.430 177.738 177.300 0.013 0.000 1.271 36 P CA -0.476 62.630 63.100 0.010 0.000 0.795 36 P CB 0.636 32.341 31.700 0.009 0.000 1.101 37 c N 1.236 119.844 118.600 0.013 0.000 2.679 37 c HA 0.236 4.804 4.570 -0.003 0.000 0.417 37 c C 0.900 175.001 174.090 0.019 0.000 1.302 37 c CA 0.113 56.452 56.329 0.017 0.000 1.973 37 c CB -0.980 41.540 42.510 0.017 0.000 2.715 37 c HN 0.435 nan 8.230 nan 0.000 0.628 38 K N 2.497 122.911 120.400 0.023 0.000 2.395 38 K HA 0.348 4.666 4.320 -0.003 0.000 0.247 38 K C -2.034 174.582 176.600 0.027 0.000 0.973 38 K CA -1.841 54.461 56.287 0.025 0.000 0.828 38 K CB 1.004 33.522 32.500 0.029 0.000 1.272 38 K HN 0.106 nan 8.250 nan 0.000 0.439 39 P HA 0.034 nan 4.420 nan 0.000 0.220 39 P C -0.188 177.131 177.300 0.032 0.000 1.148 39 P CA 1.123 64.237 63.100 0.024 0.000 0.803 39 P CB 0.323 32.033 31.700 0.016 0.000 0.782 40 I N -1.841 118.753 120.570 0.039 0.000 2.498 40 I HA 0.246 4.414 4.170 -0.003 0.000 0.290 40 I C -0.441 175.724 176.117 0.080 0.000 1.032 40 I CA -0.450 60.884 61.300 0.057 0.000 1.073 40 I CB 2.520 40.547 38.000 0.044 0.000 1.251 40 I HN -0.415 nan 8.210 nan 0.000 0.426 41 T N 5.762 120.379 114.554 0.105 0.000 2.815 41 T HA 0.377 4.725 4.350 -0.003 0.000 0.289 41 T C -0.878 173.940 174.700 0.197 0.000 1.000 41 T CA -0.320 61.849 62.100 0.116 0.000 0.958 41 T CB 0.854 69.763 68.868 0.069 0.000 0.944 41 T HN 0.252 nan 8.240 nan 0.000 0.442 42 F N 5.376 125.345 119.950 0.031 0.000 2.361 42 F HA 0.629 5.154 4.527 -0.004 0.000 0.364 42 F C -0.871 174.957 175.800 0.046 0.000 1.117 42 F CA -1.832 56.202 58.000 0.057 0.000 1.071 42 F CB 0.217 39.251 39.000 0.057 0.000 1.188 42 F HN 0.435 nan 8.300 nan 0.000 0.464 43 I N 7.451 127.826 120.570 -0.325 0.000 2.354 43 I HA 0.323 4.491 4.170 -0.003 0.000 0.292 43 I C -1.146 174.661 176.117 -0.516 0.000 0.989 43 I CA -0.696 60.335 61.300 -0.449 0.000 1.188 43 I CB 1.382 39.027 38.000 -0.592 0.000 1.342 43 I HN 0.519 nan 8.210 nan 0.000 0.457 44 F N 5.674 125.258 119.950 -0.610 0.000 2.556 44 F HA 0.757 5.281 4.527 -0.004 0.000 0.314 44 F C -0.660 175.051 175.800 -0.149 0.000 1.106 44 F CA -0.581 57.162 58.000 -0.429 0.000 0.911 44 F CB 1.673 40.349 39.000 -0.540 0.000 1.190 44 F HN 0.426 nan 8.300 nan 0.000 0.448 45 A N 6.728 129.079 122.820 -0.782 0.000 2.287 45 A HA 0.631 4.950 4.320 -0.003 0.000 0.317 45 A C -0.397 176.890 177.584 -0.496 0.000 1.220 45 A CA -0.871 50.919 52.037 -0.412 0.000 0.835 45 A CB 0.620 19.395 19.000 -0.375 0.000 1.180 45 A HN 0.906 nan 8.150 nan 0.000 0.500 46 R N 2.033 122.585 120.500 0.087 0.000 2.738 46 R HA 0.665 5.003 4.340 -0.003 0.000 0.275 46 R C 0.256 176.680 176.300 0.207 0.000 1.121 46 R CA 0.105 56.356 56.100 0.251 0.000 1.207 46 R CB 0.502 30.963 30.300 0.269 0.000 1.141 46 R HN 0.632 nan 8.270 nan 0.000 0.571 47 A N 1.193 124.093 122.820 0.134 0.000 2.271 47 A HA 0.328 4.646 4.320 -0.003 0.000 0.288 47 A C -0.226 177.357 177.584 -0.001 0.000 1.094 47 A CA -0.696 51.309 52.037 -0.054 0.000 0.828 47 A CB 0.595 19.303 19.000 -0.486 0.000 1.091 47 A HN 0.779 nan 8.150 nan 0.000 0.493 48 S N 0.471 116.175 115.700 0.007 0.000 2.558 48 S HA 0.328 4.796 4.470 -0.003 0.000 0.288 48 S C 1.354 175.959 174.600 0.009 0.000 1.318 48 S CA 1.013 59.218 58.200 0.009 0.000 1.056 48 S CB 0.240 63.463 63.200 0.038 0.000 0.853 48 S HN 2.097 nan 8.310 nan 0.000 0.505 49 T N -1.097 113.444 114.554 -0.021 0.000 7.776 49 T HA -0.255 4.093 4.350 -0.003 0.000 0.302 49 T C -0.120 174.575 174.700 -0.008 0.000 2.093 49 T CA 1.358 63.451 62.100 -0.011 0.000 3.360 49 T CB -1.991 66.888 68.868 0.017 0.000 1.793 49 T HN 0.728 nan 8.240 nan 0.000 1.076 50 E N 3.968 124.168 120.200 0.001 0.000 2.384 50 E HA 0.355 4.703 4.350 -0.003 0.000 0.266 50 E C -2.062 174.534 176.600 -0.006 0.000 1.012 50 E CA -1.261 55.156 56.400 0.028 0.000 0.901 50 E CB 0.726 30.478 29.700 0.086 0.000 0.967 50 E HN 0.528 nan 8.360 nan 0.000 0.435 51 P HA 0.222 nan 4.420 nan 0.000 0.281 51 P C 0.370 177.673 177.300 0.006 0.000 1.264 51 P CA -0.008 63.088 63.100 -0.007 0.000 0.824 51 P CB 1.194 32.893 31.700 -0.001 0.000 1.092 52 G N 0.040 108.838 108.800 -0.004 0.000 2.553 52 G HA2 -0.259 3.700 3.960 -0.003 0.000 0.242 52 G HA3 -0.259 3.700 3.960 -0.003 0.000 0.242 52 G C 0.426 175.337 174.900 0.018 0.000 1.277 52 G CA 0.134 45.240 45.100 0.010 0.000 0.910 52 G HN 0.448 nan 8.290 nan 0.000 0.576 53 L N -0.642 120.606 121.223 0.042 0.000 2.349 53 L HA 0.383 4.721 4.340 -0.003 0.000 0.200 53 L C 2.647 179.594 176.870 0.128 0.000 1.064 53 L CA 0.518 55.396 54.840 0.063 0.000 0.821 53 L CB -0.194 41.891 42.059 0.043 0.000 1.027 53 L HN 0.412 nan 8.230 nan 0.000 0.476 54 L N -0.518 120.782 121.223 0.130 0.000 2.529 54 L HA 0.308 4.646 4.340 -0.003 0.000 0.223 54 L C 1.069 178.084 176.870 0.241 0.000 1.113 54 L CA 0.328 55.287 54.840 0.198 0.000 0.861 54 L CB -0.234 41.869 42.059 0.072 0.000 1.012 54 L HN 0.408 nan 8.230 nan 0.000 0.461 55 G N 1.547 110.449 108.800 0.172 0.000 2.660 55 G HA2 -0.263 3.695 3.960 -0.003 0.000 0.215 55 G HA3 -0.263 3.695 3.960 -0.003 0.000 0.215 55 G C 0.089 175.054 174.900 0.108 0.000 1.345 55 G CA -0.086 45.117 45.100 0.171 0.000 0.877 55 G HN 0.298 nan 8.290 nan 0.000 0.549 56 I N -2.471 118.165 120.570 0.111 0.000 3.966 56 I HA 0.518 4.686 4.170 -0.003 0.000 0.324 56 I C 0.971 177.123 176.117 0.059 0.000 1.517 56 I CA 0.691 62.030 61.300 0.064 0.000 1.117 56 I CB 0.250 38.280 38.000 0.051 0.000 1.190 56 I HN 0.837 nan 8.210 nan 0.000 0.466 57 S N 0.687 116.438 115.700 0.085 0.000 3.385 57 S HA 0.123 4.592 4.470 -0.003 0.000 0.176 57 S C 1.628 176.169 174.600 -0.099 0.000 0.851 57 S CA 0.793 59.017 58.200 0.040 0.000 1.039 57 S CB -0.363 62.943 63.200 0.178 0.000 1.241 57 S HN 0.358 nan 8.310 nan 0.000 0.859 58 T N -0.144 114.301 114.554 -0.182 0.000 2.904 58 T HA 0.178 4.527 4.350 -0.003 0.000 0.267 58 T C 2.005 176.438 174.700 -0.444 0.000 1.059 58 T CA 1.301 63.142 62.100 -0.432 0.000 1.137 58 T CB -1.339 67.008 68.868 -0.869 0.000 0.879 58 T HN 0.619 nan 8.240 nan 0.000 0.467 59 G N 2.857 111.307 108.800 -0.582 0.000 2.480 59 G HA2 -0.089 3.869 3.960 -0.003 0.000 0.216 59 G HA3 -0.089 3.869 3.960 -0.003 0.000 0.216 59 G C -0.536 174.119 174.900 -0.409 0.000 1.200 59 G CA 0.789 45.175 45.100 -1.190 0.000 0.782 59 G HN 0.452 nan 8.290 nan 0.000 0.554 60 P HA 0.013 nan 4.420 nan 0.000 0.217 60 P C 2.186 179.424 177.300 -0.104 0.000 1.150 60 P CA 1.815 64.861 63.100 -0.091 0.000 0.832 60 P CB -0.116 31.552 31.700 -0.054 0.000 0.787 61 A N -0.558 122.174 122.820 -0.146 0.000 1.883 61 A HA -0.178 4.140 4.320 -0.003 0.000 0.217 61 A C 2.316 179.812 177.584 -0.146 0.000 1.186 61 A CA 2.034 53.984 52.037 -0.144 0.000 0.624 61 A CB -1.713 17.175 19.000 -0.185 0.000 0.822 61 A HN 0.036 nan 8.150 nan 0.000 0.444 62 V N -1.053 118.758 119.914 -0.172 0.000 2.379 62 V HA -0.262 3.857 4.120 -0.003 0.000 0.245 62 V C 2.705 178.609 176.094 -0.317 0.000 1.044 62 V CA 1.695 63.865 62.300 -0.218 0.000 1.036 62 V CB -1.114 30.601 31.823 -0.180 0.000 0.664 62 V HN 0.828 nan 8.190 nan 0.000 0.453 63 c N 1.499 119.993 118.600 -0.177 0.000 2.398 63 c HA -0.208 4.360 4.570 -0.003 0.000 0.276 63 c C 2.732 176.770 174.090 -0.087 0.000 1.222 63 c CA 1.889 58.176 56.329 -0.070 0.000 1.746 63 c CB -1.444 41.155 42.510 0.148 0.000 2.039 63 c HN 0.663 nan 8.230 nan 0.000 0.470 64 N N 0.439 119.096 118.700 -0.071 0.000 2.244 64 N HA -0.062 4.676 4.740 -0.003 0.000 0.183 64 N C 1.955 177.421 175.510 -0.073 0.000 1.016 64 N CA 1.117 54.132 53.050 -0.058 0.000 0.866 64 N CB -0.594 37.864 38.487 -0.049 0.000 0.980 64 N HN 0.636 nan 8.380 nan 0.000 0.430 65 R N 0.366 120.806 120.500 -0.099 0.000 2.092 65 R HA 0.081 4.419 4.340 -0.003 0.000 0.231 65 R C 2.129 178.371 176.300 -0.096 0.000 1.119 65 R CA 0.663 56.709 56.100 -0.090 0.000 0.970 65 R CB -0.245 29.998 30.300 -0.094 0.000 0.864 65 R HN 0.208 nan 8.270 nan 0.000 0.440 66 L N 0.536 121.674 121.223 -0.142 0.000 2.093 66 L HA -0.171 4.167 4.340 -0.003 0.000 0.208 66 L C 2.179 179.004 176.870 -0.075 0.000 1.085 66 L CA 1.398 56.159 54.840 -0.132 0.000 0.755 66 L CB -0.298 41.633 42.059 -0.213 0.000 0.904 66 L HN 0.118 nan 8.230 nan 0.000 0.435 67 K N 0.026 120.390 120.400 -0.060 0.000 2.211 67 K HA -0.105 4.214 4.320 -0.003 0.000 0.203 67 K C 2.040 178.623 176.600 -0.028 0.000 1.050 67 K CA 0.976 57.244 56.287 -0.031 0.000 0.945 67 K CB -0.014 32.474 32.500 -0.019 0.000 0.732 67 K HN 0.281 nan 8.250 nan 0.000 0.451 68 L N -0.225 120.977 121.223 -0.035 0.000 2.209 68 L HA -0.028 4.311 4.340 -0.003 0.000 0.207 68 L C 2.356 179.210 176.870 -0.026 0.000 1.094 68 L CA 0.573 55.396 54.840 -0.028 0.000 0.790 68 L CB -0.226 41.815 42.059 -0.030 0.000 0.932 68 L HN 0.136 nan 8.230 nan 0.000 0.447 69 A N -0.717 122.083 122.820 -0.033 0.000 2.016 69 A HA 0.022 4.341 4.320 -0.003 0.000 0.217 69 A C 1.195 178.764 177.584 -0.024 0.000 1.162 69 A CA 0.777 52.797 52.037 -0.029 0.000 0.662 69 A CB 0.078 19.056 19.000 -0.036 0.000 0.812 69 A HN 0.178 nan 8.150 nan 0.000 0.450 70 R N 0.736 121.221 120.500 -0.025 0.000 2.681 70 R HA 0.275 4.613 4.340 -0.003 0.000 0.277 70 R C -0.829 175.463 176.300 -0.012 0.000 1.563 70 R CA -0.160 55.930 56.100 -0.017 0.000 1.673 70 R CB 0.124 30.413 30.300 -0.018 0.000 1.258 70 R HN 0.246 nan 8.270 nan 0.000 0.650 71 S N 0.245 115.938 115.700 -0.011 0.000 2.784 71 S HA 0.088 4.556 4.470 -0.003 0.000 0.322 71 S C 1.407 176.005 174.600 -0.003 0.000 1.234 71 S CA 1.382 59.578 58.200 -0.007 0.000 1.064 71 S CB 0.344 63.539 63.200 -0.007 0.000 0.787 71 S HN 0.844 nan 8.310 nan 0.000 0.506 72 G N 3.333 112.132 108.800 -0.001 0.000 2.189 72 G HA2 -0.242 3.716 3.960 -0.003 0.000 0.267 72 G HA3 -0.242 3.716 3.960 -0.003 0.000 0.267 72 G C 0.120 175.023 174.900 0.006 0.000 0.975 72 G CA 0.356 45.458 45.100 0.003 0.000 0.644 72 G HN 0.707 nan 8.290 nan 0.000 0.537 73 D N -0.326 120.078 120.400 0.006 0.000 2.462 73 D HA 0.363 5.001 4.640 -0.003 0.000 0.221 73 D C 0.364 176.675 176.300 0.018 0.000 1.173 73 D CA 0.176 54.182 54.000 0.010 0.000 0.831 73 D CB 1.127 41.931 40.800 0.006 0.000 1.001 73 D HN 0.291 nan 8.370 nan 0.000 0.499 74 V N 0.928 120.854 119.914 0.021 0.000 2.540 74 V HA 0.730 4.849 4.120 -0.003 0.000 0.302 74 V C -0.271 175.854 176.094 0.052 0.000 1.035 74 V CA -1.166 61.156 62.300 0.037 0.000 0.873 74 V CB 1.903 33.741 31.823 0.024 0.000 0.992 74 V HN 0.091 nan 8.190 nan 0.000 0.428 75 A N 3.694 126.558 122.820 0.072 0.000 2.273 75 A HA 0.667 4.985 4.320 -0.003 0.000 0.315 75 A C -0.398 177.251 177.584 0.109 0.000 1.256 75 A CA -0.330 51.749 52.037 0.069 0.000 0.851 75 A CB 0.659 19.687 19.000 0.047 0.000 1.172 75 A HN 0.852 nan 8.150 nan 0.000 0.508 76 c N 1.949 120.616 118.600 0.112 0.000 2.330 76 c HA 0.706 5.274 4.570 -0.003 0.000 0.344 76 c C 0.228 174.344 174.090 0.043 0.000 1.273 76 c CA -0.301 56.116 56.329 0.146 0.000 1.879 76 c CB 0.506 43.138 42.510 0.204 0.000 2.376 76 c HN 0.904 nan 8.230 nan 0.000 0.534 77 Q N 1.656 121.438 119.800 -0.030 0.000 2.290 77 Q HA 0.586 4.924 4.340 -0.003 0.000 0.269 77 Q C -0.237 175.707 176.000 -0.094 0.000 1.016 77 Q CA 0.155 55.920 55.803 -0.062 0.000 0.754 77 Q CB 1.393 30.077 28.738 -0.091 0.000 1.247 77 Q HN 0.949 nan 8.270 nan 0.000 0.451 78 G N 1.481 110.266 108.800 -0.026 0.000 2.451 78 G HA2 0.489 4.447 3.960 -0.003 0.000 0.303 78 G HA3 0.489 4.447 3.960 -0.003 0.000 0.303 78 G C -0.905 173.991 174.900 -0.006 0.000 1.166 78 G CA -0.585 44.527 45.100 0.020 0.000 0.884 78 G HN 0.506 nan 8.290 nan 0.000 0.514 79 V N 1.475 121.401 119.914 0.019 0.000 2.372 79 V HA 0.665 4.783 4.120 -0.003 0.000 0.261 79 V C 0.872 177.055 176.094 0.148 0.000 1.055 79 V CA 0.754 63.075 62.300 0.035 0.000 0.930 79 V CB -0.125 31.689 31.823 -0.015 0.000 1.031 79 V HN 1.196 nan 8.190 nan 0.000 0.479 80 G N 5.865 114.713 108.800 0.080 0.000 2.451 80 G HA2 0.469 4.427 3.960 -0.003 0.000 0.292 80 G HA3 0.469 4.427 3.960 -0.003 0.000 0.292 80 G C -2.725 172.195 174.900 0.033 0.000 1.427 80 G CA -0.315 44.827 45.100 0.069 0.000 0.792 80 G HN 0.313 nan 8.290 nan 0.000 0.498 81 P HA 0.065 nan 4.420 nan 0.000 0.251 81 P C 1.259 178.573 177.300 0.022 0.000 1.223 81 P CA 0.057 63.163 63.100 0.011 0.000 0.796 81 P CB 0.503 32.203 31.700 0.000 0.000 1.068 82 R N -0.783 119.745 120.500 0.046 0.000 2.105 82 R HA -0.124 4.214 4.340 -0.003 0.000 0.239 82 R C 0.920 177.287 176.300 0.111 0.000 1.135 82 R CA 0.811 56.947 56.100 0.059 0.000 0.967 82 R CB -0.736 29.596 30.300 0.053 0.000 0.861 82 R HN 0.215 nan 8.270 nan 0.000 0.442 83 Y N 2.294 122.586 120.300 -0.014 0.000 2.539 83 Y HA -0.001 4.549 4.550 0.001 0.000 0.352 83 Y C 0.904 176.798 175.900 -0.009 0.000 1.004 83 Y CA -0.711 57.380 58.100 -0.015 0.000 1.278 83 Y CB 0.524 38.968 38.460 -0.026 0.000 1.136 83 Y HN 0.003 nan 8.280 nan 0.000 0.528 84 T N 2.377 116.835 114.554 -0.161 0.000 3.100 84 T HA 0.258 4.606 4.350 -0.003 0.000 0.253 84 T C 1.221 175.675 174.700 -0.410 0.000 1.118 84 T CA 0.266 62.222 62.100 -0.240 0.000 1.058 84 T CB -0.474 68.340 68.868 -0.091 0.000 0.953 84 T HN 1.391 nan 8.240 nan 0.000 0.515 85 A N 2.374 124.744 122.820 -0.750 0.000 2.822 85 A HA -0.147 4.171 4.320 -0.003 0.000 0.287 85 A C 0.246 177.730 177.584 -0.167 0.000 1.479 85 A CA 0.800 52.496 52.037 -0.568 0.000 0.779 85 A CB -2.505 16.139 19.000 -0.593 0.000 1.022 85 A HN 0.932 nan 8.150 nan 0.000 0.532 86 D N -0.749 119.605 120.400 -0.077 0.000 2.313 86 D HA 0.402 5.040 4.640 -0.003 0.000 0.247 86 D C 1.331 177.638 176.300 0.011 0.000 1.094 86 D CA -0.225 53.759 54.000 -0.026 0.000 0.925 86 D CB 0.781 41.573 40.800 -0.013 0.000 1.188 86 D HN 0.298 nan 8.370 nan 0.000 0.430 87 L N 1.140 122.370 121.223 0.011 0.000 2.017 87 L HA -0.115 4.223 4.340 -0.003 0.000 0.208 87 L C -0.498 176.386 176.870 0.022 0.000 1.073 87 L CA 1.261 56.114 54.840 0.021 0.000 0.745 87 L CB -1.558 40.513 42.059 0.019 0.000 0.894 87 L HN 0.379 nan 8.230 nan 0.000 0.432 88 P HA -0.137 nan 4.420 nan 0.000 0.216 88 P C 1.676 178.988 177.300 0.021 0.000 1.150 88 P CA 1.294 64.404 63.100 0.016 0.000 0.837 88 P CB 0.048 31.756 31.700 0.013 0.000 0.786 89 S N -0.851 114.869 115.700 0.034 0.000 2.440 89 S HA -0.134 4.334 4.470 -0.003 0.000 0.238 89 S C 1.692 176.314 174.600 0.036 0.000 1.010 89 S CA 0.802 59.028 58.200 0.043 0.000 0.972 89 S CB -0.956 62.289 63.200 0.076 0.000 0.774 89 S HN 0.285 nan 8.310 nan 0.000 0.501 90 N N 1.801 120.521 118.700 0.033 0.000 2.289 90 N HA -0.049 4.689 4.740 -0.003 0.000 0.184 90 N C 1.601 177.113 175.510 0.003 0.000 1.016 90 N CA 1.148 54.210 53.050 0.020 0.000 0.872 90 N CB -0.230 38.265 38.487 0.013 0.000 0.973 90 N HN 0.463 nan 8.380 nan 0.000 0.433 91 A N 0.763 123.586 122.820 0.004 0.000 2.208 91 A HA 0.151 4.470 4.320 -0.003 0.000 0.209 91 A C 1.150 178.732 177.584 -0.003 0.000 1.161 91 A CA -0.090 51.945 52.037 -0.003 0.000 0.782 91 A CB -0.090 18.909 19.000 -0.002 0.000 0.816 91 A HN 0.106 nan 8.150 nan 0.000 0.477 92 L N -0.541 120.683 121.223 0.001 0.000 2.473 92 L HA 0.098 4.436 4.340 -0.003 0.000 0.268 92 L C -1.086 175.780 176.870 -0.007 0.000 1.215 92 L CA -1.544 53.296 54.840 -0.000 0.000 0.823 92 L CB 0.019 42.081 42.059 0.005 0.000 1.099 92 L HN 0.057 nan 8.230 nan 0.000 0.483 93 P HA -0.258 nan 4.420 nan 0.000 0.219 93 P C 0.549 177.838 177.300 -0.018 0.000 1.159 93 P CA 1.661 64.753 63.100 -0.013 0.000 0.944 93 P CB 0.137 31.831 31.700 -0.011 0.000 0.792 94 E N -2.127 118.063 120.200 -0.017 0.000 2.476 94 E HA 0.222 4.570 4.350 -0.003 0.000 0.191 94 E C 1.117 177.703 176.600 -0.023 0.000 1.064 94 E CA 0.450 56.837 56.400 -0.022 0.000 0.866 94 E CB -0.343 29.343 29.700 -0.022 0.000 0.952 94 E HN 0.294 nan 8.360 nan 0.000 0.492 95 G N 1.232 110.021 108.800 -0.018 0.000 2.176 95 G HA2 -0.266 3.692 3.960 -0.003 0.000 0.253 95 G HA3 -0.266 3.692 3.960 -0.003 0.000 0.253 95 G C 0.375 175.274 174.900 -0.001 0.000 0.979 95 G CA 0.619 45.711 45.100 -0.013 0.000 0.641 95 G HN 0.362 nan 8.290 nan 0.000 0.530 96 T N -1.205 113.347 114.554 -0.004 0.000 2.693 96 T HA 0.624 4.973 4.350 -0.003 0.000 0.304 96 T C 0.221 174.927 174.700 0.010 0.000 1.471 96 T CA 1.040 63.144 62.100 0.008 0.000 0.993 96 T CB 0.823 69.659 68.868 -0.053 0.000 1.554 96 T HN 1.508 nan 8.240 nan 0.000 0.496 97 S N 1.286 117.006 115.700 0.034 0.000 2.617 97 S HA 0.325 4.793 4.470 -0.003 0.000 0.269 97 S C 1.008 175.612 174.600 0.007 0.000 1.292 97 S CA -0.471 57.749 58.200 0.032 0.000 1.010 97 S CB 1.129 64.368 63.200 0.066 0.000 0.944 97 S HN 0.662 nan 8.310 nan 0.000 0.536 98 Q N 1.107 120.911 119.800 0.007 0.000 2.230 98 Q HA -0.003 4.335 4.340 -0.003 0.000 0.202 98 Q C 2.428 178.429 176.000 0.003 0.000 0.963 98 Q CA 1.584 57.386 55.803 -0.001 0.000 0.866 98 Q CB -1.026 27.713 28.738 0.001 0.000 0.931 98 Q HN 0.931 nan 8.270 nan 0.000 0.452 99 A N 1.039 123.870 122.820 0.018 0.000 1.902 99 A HA -0.064 4.254 4.320 -0.003 0.000 0.217 99 A C 2.318 179.919 177.584 0.029 0.000 1.181 99 A CA 1.778 53.831 52.037 0.027 0.000 0.623 99 A CB -0.584 18.441 19.000 0.040 0.000 0.818 99 A HN 0.348 nan 8.150 nan 0.000 0.443 100 A N -0.079 122.761 122.820 0.034 0.000 1.898 100 A HA -0.056 4.262 4.320 -0.003 0.000 0.216 100 A C 2.122 179.651 177.584 -0.091 0.000 1.181 100 A CA 1.473 53.504 52.037 -0.010 0.000 0.620 100 A CB -0.585 18.361 19.000 -0.090 0.000 0.819 100 A HN 0.489 nan 8.150 nan 0.000 0.442 101 I N -0.256 120.266 120.570 -0.080 0.000 2.179 101 I HA -0.282 3.886 4.170 -0.003 0.000 0.242 101 I C 2.977 179.078 176.117 -0.027 0.000 1.088 101 I CA 1.079 62.338 61.300 -0.067 0.000 1.357 101 I CB -0.340 37.629 38.000 -0.052 0.000 1.051 101 I HN 0.361 nan 8.210 nan 0.000 0.409 102 A N 0.190 123.002 122.820 -0.013 0.000 1.933 102 A HA -0.272 4.047 4.320 -0.003 0.000 0.218 102 A C 2.302 179.890 177.584 0.007 0.000 1.175 102 A CA 1.984 54.022 52.037 0.002 0.000 0.628 102 A CB -0.625 18.378 19.000 0.005 0.000 0.814 102 A HN 0.510 nan 8.150 nan 0.000 0.444 103 E N -0.190 120.011 120.200 0.002 0.000 2.047 103 E HA -0.101 4.248 4.350 -0.003 0.000 0.191 103 E C 2.168 178.759 176.600 -0.016 0.000 0.987 103 E CA 1.025 57.426 56.400 0.001 0.000 0.799 103 E CB -0.271 29.440 29.700 0.017 0.000 0.752 103 E HN 0.522 nan 8.360 nan 0.000 0.449 104 A N 0.992 123.795 122.820 -0.028 0.000 1.877 104 A HA -0.275 4.044 4.320 -0.003 0.000 0.216 104 A C 2.166 179.810 177.584 0.099 0.000 1.186 104 A CA 1.804 53.821 52.037 -0.033 0.000 0.620 104 A CB -0.744 18.241 19.000 -0.025 0.000 0.822 104 A HN 0.426 nan 8.150 nan 0.000 0.443 105 Q N -0.777 119.096 119.800 0.123 0.000 2.096 105 Q HA -0.158 4.180 4.340 -0.003 0.000 0.204 105 Q C 2.034 178.117 176.000 0.138 0.000 0.982 105 Q CA 1.698 57.600 55.803 0.165 0.000 0.850 105 Q CB -0.502 28.274 28.738 0.063 0.000 0.901 105 Q HN 0.618 nan 8.270 nan 0.000 0.422 106 G N 0.431 109.268 108.800 0.062 0.000 2.443 106 G HA2 -0.186 3.772 3.960 -0.003 0.000 0.219 106 G HA3 -0.186 3.772 3.960 -0.003 0.000 0.219 106 G C 1.326 176.236 174.900 0.017 0.000 1.131 106 G CA 0.406 45.528 45.100 0.037 0.000 0.775 106 G HN 0.287 nan 8.290 nan 0.000 0.547 107 L N -0.922 120.281 121.223 -0.034 0.000 2.109 107 L HA 0.105 4.443 4.340 -0.003 0.000 0.207 107 L C 2.574 179.363 176.870 -0.135 0.000 1.086 107 L CA 0.462 55.228 54.840 -0.125 0.000 0.760 107 L CB -0.294 41.622 42.059 -0.238 0.000 0.910 107 L HN 0.112 nan 8.230 nan 0.000 0.437 108 F N 0.611 120.544 119.950 -0.028 0.000 2.113 108 F HA -0.189 4.338 4.527 -0.001 0.000 0.297 108 F C 2.534 178.329 175.800 -0.008 0.000 1.103 108 F CA 1.382 59.368 58.000 -0.022 0.000 1.248 108 F CB -0.392 38.584 39.000 -0.039 0.000 0.999 108 F HN 0.068 nan 8.300 nan 0.000 0.475 109 E N -0.427 119.883 120.200 0.184 0.000 2.110 109 E HA -0.274 4.074 4.350 -0.003 0.000 0.193 109 E C 2.107 178.746 176.600 0.065 0.000 0.988 109 E CA 1.130 57.593 56.400 0.104 0.000 0.804 109 E CB -0.333 29.412 29.700 0.075 0.000 0.745 109 E HN 0.508 nan 8.360 nan 0.000 0.458 110 Q N 0.624 120.449 119.800 0.042 0.000 2.119 110 Q HA -0.148 4.190 4.340 -0.003 0.000 0.201 110 Q C 2.172 178.185 176.000 0.021 0.000 0.972 110 Q CA 1.210 57.025 55.803 0.020 0.000 0.847 110 Q CB -0.081 28.656 28.738 -0.001 0.000 0.903 110 Q HN 0.247 nan 8.270 nan 0.000 0.433 111 A N 0.007 122.840 122.820 0.022 0.000 1.883 111 A HA -0.168 4.150 4.320 -0.003 0.000 0.217 111 A C 2.185 179.797 177.584 0.047 0.000 1.186 111 A CA 1.747 53.801 52.037 0.028 0.000 0.624 111 A CB -0.859 18.160 19.000 0.033 0.000 0.822 111 A HN 0.309 nan 8.150 nan 0.000 0.444 112 V N -0.220 119.734 119.914 0.066 0.000 2.427 112 V HA -0.189 3.929 4.120 -0.003 0.000 0.248 112 V C 2.730 178.849 176.094 0.042 0.000 1.051 112 V CA 2.272 64.607 62.300 0.060 0.000 1.048 112 V CB -0.668 31.197 31.823 0.069 0.000 0.666 112 V HN 0.556 nan 8.190 nan 0.000 0.456 113 S N -0.679 115.043 115.700 0.037 0.000 2.362 113 S HA -0.139 4.329 4.470 -0.003 0.000 0.221 113 S C 2.017 176.630 174.600 0.022 0.000 1.032 113 S CA 1.303 59.520 58.200 0.027 0.000 0.973 113 S CB -0.185 63.030 63.200 0.025 0.000 0.849 113 S HN 0.556 nan 8.310 nan 0.000 0.465 114 K N 0.173 120.586 120.400 0.021 0.000 2.155 114 K HA 0.012 4.331 4.320 -0.003 0.000 0.203 114 K C -0.299 176.311 176.600 0.018 0.000 1.052 114 K CA 0.924 57.220 56.287 0.016 0.000 0.948 114 K CB 0.057 32.564 32.500 0.012 0.000 0.728 114 K HN 0.304 nan 8.250 nan 0.000 0.448 115 c N 1.557 120.171 118.600 0.022 0.000 3.335 115 c HA 0.325 4.893 4.570 -0.003 0.000 0.217 115 c C -1.945 172.162 174.090 0.028 0.000 1.330 115 c CA -1.394 54.949 56.329 0.024 0.000 1.470 115 c CB 0.744 43.269 42.510 0.025 0.000 1.806 115 c HN 0.300 nan 8.230 nan 0.000 0.468 116 P HA -0.151 nan 4.420 nan 0.000 0.218 116 P C 0.915 178.230 177.300 0.026 0.000 1.146 116 P CA 1.651 64.767 63.100 0.026 0.000 0.820 116 P CB 0.197 31.909 31.700 0.021 0.000 0.778 117 D N -2.648 117.766 120.400 0.024 0.000 2.349 117 D HA 0.019 4.657 4.640 -0.003 0.000 0.214 117 D C 0.745 177.062 176.300 0.028 0.000 1.063 117 D CA 0.558 54.572 54.000 0.023 0.000 0.847 117 D CB -0.188 40.623 40.800 0.018 0.000 0.933 117 D HN 0.110 nan 8.370 nan 0.000 0.513 118 T N 0.687 115.261 114.554 0.034 0.000 2.913 118 T HA 0.150 4.498 4.350 -0.003 0.000 0.297 118 T C -0.085 174.646 174.700 0.052 0.000 1.029 118 T CA -0.160 61.965 62.100 0.042 0.000 1.104 118 T CB 0.943 69.838 68.868 0.046 0.000 0.964 118 T HN -0.107 nan 8.240 nan 0.000 0.532 119 Q N 3.109 122.942 119.800 0.055 0.000 2.293 119 Q HA 0.500 4.838 4.340 -0.003 0.000 0.261 119 Q C -0.575 175.481 176.000 0.093 0.000 0.960 119 Q CA -0.571 55.270 55.803 0.064 0.000 0.882 119 Q CB 1.964 30.729 28.738 0.044 0.000 1.275 119 Q HN 0.619 nan 8.270 nan 0.000 0.445 120 I N 2.647 123.292 120.570 0.125 0.000 2.392 120 I HA 0.416 4.585 4.170 -0.003 0.000 0.295 120 I C -0.109 176.132 176.117 0.208 0.000 0.985 120 I CA -1.003 60.404 61.300 0.179 0.000 1.221 120 I CB 1.418 39.565 38.000 0.245 0.000 1.366 120 I HN 0.315 nan 8.210 nan 0.000 0.467 121 V N 2.438 122.510 119.914 0.263 0.000 2.876 121 V HA 1.018 5.136 4.120 -0.003 0.000 0.312 121 V C -0.436 175.932 176.094 0.456 0.000 1.085 121 V CA -0.542 61.945 62.300 0.312 0.000 0.945 121 V CB 1.490 33.462 31.823 0.247 0.000 1.017 121 V HN 0.886 nan 8.190 nan 0.000 0.428 122 A N 1.489 124.578 122.820 0.448 0.000 2.564 122 A HA 1.104 5.423 4.320 -0.003 0.000 0.288 122 A C -0.117 177.730 177.584 0.439 0.000 1.164 122 A CA -0.314 51.950 52.037 0.378 0.000 0.712 122 A CB 1.756 20.976 19.000 0.367 0.000 1.303 122 A HN 2.339 nan 8.150 nan 0.000 0.418 123 G N -1.777 107.208 108.800 0.308 0.000 2.646 123 G HA2 0.738 4.696 3.960 -0.003 0.000 0.291 123 G HA3 0.738 4.696 3.960 -0.003 0.000 0.291 123 G C -0.614 174.244 174.900 -0.070 0.000 1.445 123 G CA 0.189 45.508 45.100 0.365 0.000 0.814 123 G HN 1.774 nan 8.290 nan 0.000 0.495 124 G N -1.519 107.211 108.800 -0.115 0.000 2.704 124 G HA2 0.619 4.577 3.960 -0.003 0.000 0.293 124 G HA3 0.619 4.577 3.960 -0.003 0.000 0.293 124 G C -2.378 172.555 174.900 0.054 0.000 1.421 124 G CA -0.628 44.236 45.100 -0.394 0.000 0.870 124 G HN 1.103 nan 8.290 nan 0.000 0.492 125 Y N 1.309 121.549 120.300 -0.100 0.000 2.354 125 Y HA 0.611 5.158 4.550 -0.005 0.000 0.330 125 Y C 0.637 176.600 175.900 0.106 0.000 1.011 125 Y CA -0.285 57.904 58.100 0.147 0.000 1.099 125 Y CB 1.445 40.098 38.460 0.322 0.000 1.179 125 Y HN 1.233 nan 8.280 nan 0.000 0.442 126 S N 2.789 118.625 115.700 0.226 0.000 4.114 126 S HA -0.409 4.059 4.470 -0.003 0.000 0.618 126 S C 1.626 176.285 174.600 0.098 0.000 1.937 126 S CA 2.047 60.317 58.200 0.117 0.000 4.228 126 S CB -1.365 61.764 63.200 -0.118 0.000 0.216 126 S HN 0.975 nan 8.310 nan 0.000 0.528 127 Q N 0.983 120.825 119.800 0.069 0.000 2.248 127 Q HA -0.106 4.232 4.340 -0.003 0.000 0.208 127 Q C 2.064 178.086 176.000 0.037 0.000 0.984 127 Q CA 2.038 57.893 55.803 0.086 0.000 0.875 127 Q CB -1.037 27.796 28.738 0.158 0.000 0.910 127 Q HN 0.776 nan 8.270 nan 0.000 0.433 128 G N -0.119 108.705 108.800 0.040 0.000 2.448 128 G HA2 -0.298 3.660 3.960 -0.003 0.000 0.219 128 G HA3 -0.298 3.660 3.960 -0.003 0.000 0.219 128 G C 1.442 176.251 174.900 -0.151 0.000 1.127 128 G CA 1.342 46.374 45.100 -0.114 0.000 0.766 128 G HN 0.589 nan 8.290 nan 0.000 0.552 129 T N -1.334 113.204 114.554 -0.027 0.000 2.951 129 T HA 0.287 4.636 4.350 -0.003 0.000 0.268 129 T C 2.496 177.238 174.700 0.070 0.000 1.073 129 T CA 1.421 63.518 62.100 -0.006 0.000 1.134 129 T CB -0.143 68.803 68.868 0.130 0.000 0.884 129 T HN 0.280 nan 8.240 nan 0.000 0.479 130 A N 1.087 123.944 122.820 0.062 0.000 1.929 130 A HA 0.186 4.504 4.320 -0.003 0.000 0.216 130 A C 2.553 180.101 177.584 -0.059 0.000 1.176 130 A CA 1.138 53.198 52.037 0.038 0.000 0.628 130 A CB -0.890 18.114 19.000 0.006 0.000 0.816 130 A HN 0.399 nan 8.150 nan 0.000 0.444 131 V N -0.047 119.767 119.914 -0.167 0.000 2.295 131 V HA -0.275 3.843 4.120 -0.003 0.000 0.246 131 V C 2.684 178.684 176.094 -0.157 0.000 1.049 131 V CA 1.952 64.100 62.300 -0.252 0.000 1.024 131 V CB -0.639 30.871 31.823 -0.521 0.000 0.648 131 V HN 0.489 nan 8.190 nan 0.000 0.447 132 M N 0.083 119.597 119.600 -0.143 0.000 2.086 132 M HA -0.174 4.305 4.480 -0.003 0.000 0.261 132 M C 2.201 178.418 176.300 -0.139 0.000 1.067 132 M CA 1.713 56.945 55.300 -0.114 0.000 1.116 132 M CB -1.703 30.813 32.600 -0.141 0.000 1.348 132 M HN 0.545 nan 8.290 nan 0.000 0.407 133 N N 0.246 118.896 118.700 -0.084 0.000 2.084 133 N HA -0.133 4.605 4.740 -0.003 0.000 0.190 133 N C 1.764 177.236 175.510 -0.063 0.000 1.030 133 N CA 1.706 54.730 53.050 -0.043 0.000 0.849 133 N CB -0.083 38.479 38.487 0.125 0.000 1.012 133 N HN 0.360 nan 8.380 nan 0.000 0.423 134 G N 0.175 108.943 108.800 -0.052 0.000 2.422 134 G HA2 -0.108 3.850 3.960 -0.003 0.000 0.218 134 G HA3 -0.108 3.850 3.960 -0.003 0.000 0.218 134 G C 1.577 176.435 174.900 -0.069 0.000 1.146 134 G CA 0.973 46.041 45.100 -0.054 0.000 0.769 134 G HN 0.523 nan 8.290 nan 0.000 0.547 135 A N 0.725 123.496 122.820 -0.082 0.000 1.855 135 A HA 0.221 4.539 4.320 -0.003 0.000 0.213 135 A C 2.353 179.837 177.584 -0.165 0.000 1.195 135 A CA 0.924 52.919 52.037 -0.070 0.000 0.610 135 A CB -0.293 18.720 19.000 0.022 0.000 0.837 135 A HN 0.302 nan 8.150 nan 0.000 0.444 136 I N 0.708 121.095 120.570 -0.306 0.000 2.361 136 I HA -0.287 3.881 4.170 -0.003 0.000 0.251 136 I C 2.425 178.360 176.117 -0.303 0.000 1.133 136 I CA 1.868 62.865 61.300 -0.505 0.000 1.413 136 I CB -0.261 37.251 38.000 -0.814 0.000 1.073 136 I HN 0.513 nan 8.210 nan 0.000 0.424 137 K N 1.338 121.628 120.400 -0.182 0.000 2.362 137 K HA -0.102 4.216 4.320 -0.003 0.000 0.200 137 K C 1.871 178.440 176.600 -0.051 0.000 1.046 137 K CA 1.058 57.300 56.287 -0.075 0.000 0.952 137 K CB -0.128 32.350 32.500 -0.038 0.000 0.753 137 K HN 0.284 nan 8.250 nan 0.000 0.466 138 R N 0.612 121.070 120.500 -0.070 0.000 2.312 138 R HA 0.266 4.604 4.340 -0.003 0.000 0.205 138 R C 0.234 176.510 176.300 -0.040 0.000 0.904 138 R CA -0.236 55.839 56.100 -0.042 0.000 1.052 138 R CB 0.066 30.345 30.300 -0.035 0.000 1.014 138 R HN 0.127 nan 8.270 nan 0.000 0.503 139 L N 1.494 122.675 121.223 -0.070 0.000 2.436 139 L HA 0.091 4.429 4.340 -0.003 0.000 0.265 139 L C 0.893 177.752 176.870 -0.017 0.000 1.168 139 L CA -0.298 54.508 54.840 -0.057 0.000 0.815 139 L CB 0.911 42.893 42.059 -0.129 0.000 1.109 139 L HN 0.120 nan 8.230 nan 0.000 0.462 140 S N 1.057 116.755 115.700 -0.003 0.000 2.600 140 S HA 0.253 4.722 4.470 -0.003 0.000 0.265 140 S C 1.046 175.658 174.600 0.019 0.000 1.325 140 S CA -0.196 58.009 58.200 0.009 0.000 1.002 140 S CB 1.445 64.652 63.200 0.012 0.000 0.921 140 S HN 0.699 nan 8.310 nan 0.000 0.554 141 A N 1.298 124.130 122.820 0.020 0.000 1.908 141 A HA -0.120 4.198 4.320 -0.003 0.000 0.218 141 A C 1.837 179.436 177.584 0.024 0.000 1.181 141 A CA 1.767 53.818 52.037 0.023 0.000 0.627 141 A CB -1.122 17.884 19.000 0.010 0.000 0.818 141 A HN 0.903 nan 8.150 nan 0.000 0.445 142 D N -0.289 120.123 120.400 0.020 0.000 2.123 142 D HA -0.114 4.524 4.640 -0.003 0.000 0.196 142 D C 2.051 178.371 176.300 0.034 0.000 0.992 142 D CA 1.597 55.611 54.000 0.023 0.000 0.833 142 D CB -0.347 40.465 40.800 0.020 0.000 0.954 142 D HN 0.258 nan 8.370 nan 0.000 0.455 143 V N 0.954 120.889 119.914 0.035 0.000 2.453 143 V HA -0.192 3.926 4.120 -0.003 0.000 0.247 143 V C 2.455 178.578 176.094 0.049 0.000 1.048 143 V CA 1.295 63.621 62.300 0.044 0.000 1.049 143 V CB -0.458 31.386 31.823 0.034 0.000 0.672 143 V HN 0.172 nan 8.190 nan 0.000 0.457 144 Q N -0.308 119.528 119.800 0.060 0.000 2.124 144 Q HA -0.227 4.111 4.340 -0.003 0.000 0.202 144 Q C 1.928 178.025 176.000 0.162 0.000 0.977 144 Q CA 1.582 57.486 55.803 0.167 0.000 0.850 144 Q CB -0.250 28.640 28.738 0.253 0.000 0.901 144 Q HN 0.605 nan 8.270 nan 0.000 0.429 145 D N 0.501 120.944 120.400 0.071 0.000 2.263 145 D HA -0.115 4.524 4.640 -0.003 0.000 0.208 145 D C 1.506 177.838 176.300 0.053 0.000 0.971 145 D CA 0.911 54.931 54.000 0.034 0.000 0.867 145 D CB 0.059 40.867 40.800 0.012 0.000 0.929 145 D HN 0.113 nan 8.370 nan 0.000 0.492 146 K N 0.282 120.727 120.400 0.075 0.000 2.366 146 K HA 0.075 4.393 4.320 -0.003 0.000 0.198 146 K C 0.861 177.532 176.600 0.119 0.000 1.044 146 K CA 0.118 56.456 56.287 0.085 0.000 0.973 146 K CB 0.526 33.081 32.500 0.090 0.000 0.767 146 K HN 0.249 nan 8.250 nan 0.000 0.475 147 I N 2.838 123.499 120.570 0.152 0.000 2.294 147 I HA 0.028 4.196 4.170 -0.003 0.000 0.295 147 I C 1.078 177.320 176.117 0.207 0.000 1.098 147 I CA -0.253 61.169 61.300 0.203 0.000 1.277 147 I CB 0.837 38.944 38.000 0.178 0.000 1.434 147 I HN -0.212 nan 8.210 nan 0.000 0.498 148 K N 4.432 124.915 120.400 0.137 0.000 2.167 148 K HA 0.186 4.504 4.320 -0.003 0.000 0.203 148 K C 0.830 177.461 176.600 0.052 0.000 1.052 148 K CA 0.239 56.563 56.287 0.062 0.000 0.956 148 K CB 0.156 32.663 32.500 0.012 0.000 0.735 148 K HN 0.757 nan 8.250 nan 0.000 0.451 149 G N -0.218 108.655 108.800 0.122 0.000 2.703 149 G HA2 0.488 4.446 3.960 -0.003 0.000 0.294 149 G HA3 0.488 4.446 3.960 -0.003 0.000 0.294 149 G C -1.666 173.407 174.900 0.288 0.000 1.451 149 G CA -0.545 44.648 45.100 0.155 0.000 0.869 149 G HN -0.133 nan 8.290 nan 0.000 0.516 150 V N 0.483 120.627 119.914 0.385 0.000 2.686 150 V HA 0.714 4.832 4.120 -0.003 0.000 0.306 150 V C -0.017 176.210 176.094 0.221 0.000 1.065 150 V CA -0.854 61.607 62.300 0.268 0.000 0.894 150 V CB 1.691 33.583 31.823 0.116 0.000 1.004 150 V HN 1.231 nan 8.190 nan 0.000 0.424 151 V N 3.136 123.141 119.914 0.151 0.000 2.495 151 V HA 0.759 4.877 4.120 -0.003 0.000 0.298 151 V C -0.774 175.173 176.094 -0.244 0.000 1.031 151 V CA -0.661 61.612 62.300 -0.044 0.000 0.871 151 V CB 1.636 33.438 31.823 -0.035 0.000 0.988 151 V HN 0.679 nan 8.190 nan 0.000 0.432 152 L N 5.213 126.216 121.223 -0.367 0.000 2.342 152 L HA 0.588 4.926 4.340 -0.003 0.000 0.276 152 L C -1.099 175.567 176.870 -0.339 0.000 0.997 152 L CA -0.169 54.453 54.840 -0.364 0.000 0.838 152 L CB 1.503 43.241 42.059 -0.536 0.000 1.224 152 L HN 0.566 nan 8.230 nan 0.000 0.416 153 F N 1.129 121.037 119.950 -0.070 0.000 2.411 153 F HA 0.488 5.015 4.527 -0.001 0.000 0.350 153 F C 1.304 176.890 175.800 -0.356 0.000 1.114 153 F CA -0.632 57.097 58.000 -0.452 0.000 1.135 153 F CB 1.510 40.096 39.000 -0.690 0.000 1.120 153 F HN 0.678 nan 8.300 nan 0.000 0.495 154 G N 2.509 111.092 108.800 -0.361 0.000 2.359 154 G HA2 -0.341 3.617 3.960 -0.003 0.000 0.298 154 G HA3 -0.341 3.617 3.960 -0.003 0.000 0.298 154 G C -0.455 174.637 174.900 0.320 0.000 1.030 154 G CA -0.544 44.678 45.100 0.204 0.000 1.149 154 G HN 0.670 nan 8.290 nan 0.000 0.512 155 Y N 2.044 122.392 120.300 0.079 0.000 2.730 155 Y HA 0.258 4.806 4.550 -0.003 0.000 0.354 155 Y C 2.077 178.005 175.900 0.046 0.000 1.139 155 Y CA 0.089 58.215 58.100 0.043 0.000 1.516 155 Y CB -0.011 38.450 38.460 0.001 0.000 1.204 155 Y HN 0.487 nan 8.280 nan 0.000 0.520 156 T N 1.804 116.439 114.554 0.136 0.000 3.051 156 T HA -0.030 4.319 4.350 -0.003 0.000 0.269 156 T C 1.264 175.821 174.700 -0.238 0.000 1.127 156 T CA 0.831 62.906 62.100 -0.041 0.000 1.107 156 T CB 0.030 68.902 68.868 0.007 0.000 0.898 156 T HN 0.537 nan 8.240 nan 0.000 0.517 157 R N 0.544 120.683 120.500 -0.603 0.000 2.468 157 R HA 0.329 4.668 4.340 -0.003 0.000 0.280 157 R C 1.515 177.209 176.300 -1.010 0.000 0.963 157 R CA 0.005 55.681 56.100 -0.707 0.000 1.083 157 R CB -0.466 29.527 30.300 -0.512 0.000 1.200 157 R HN 0.432 nan 8.270 nan 0.000 0.541 158 N N 2.078 120.154 118.700 -1.041 0.000 2.036 158 N HA -0.214 4.525 4.740 -0.003 0.000 0.195 158 N C 1.688 177.049 175.510 -0.248 0.000 1.037 158 N CA 2.304 55.031 53.050 -0.538 0.000 0.855 158 N CB 0.007 38.406 38.487 -0.146 0.000 1.033 158 N HN 0.224 nan 8.380 nan 0.000 0.423 159 A N -0.211 122.496 122.820 -0.189 0.000 1.877 159 A HA -0.155 4.163 4.320 -0.003 0.000 0.216 159 A C 2.144 179.664 177.584 -0.107 0.000 1.186 159 A CA 1.650 53.622 52.037 -0.109 0.000 0.620 159 A CB -0.791 18.159 19.000 -0.083 0.000 0.822 159 A HN 0.478 nan 8.150 nan 0.000 0.443 160 Q N -0.177 119.538 119.800 -0.141 0.000 2.170 160 Q HA -0.085 4.253 4.340 -0.003 0.000 0.203 160 Q C 1.194 177.142 176.000 -0.087 0.000 0.976 160 Q CA 1.462 57.201 55.803 -0.107 0.000 0.858 160 Q CB 0.023 28.692 28.738 -0.115 0.000 0.907 160 Q HN 0.589 nan 8.270 nan 0.000 0.433 161 E N -0.180 119.952 120.200 -0.114 0.000 2.501 161 E HA 0.115 4.463 4.350 -0.003 0.000 0.201 161 E C -0.424 176.180 176.600 0.008 0.000 1.016 161 E CA -0.121 56.260 56.400 -0.032 0.000 0.920 161 E CB 0.705 30.419 29.700 0.024 0.000 1.023 161 E HN 0.119 nan 8.360 nan 0.000 0.474 162 R N -0.211 120.277 120.500 -0.019 0.000 3.336 162 R HA -0.181 4.157 4.340 -0.003 0.000 0.260 162 R C 0.849 177.171 176.300 0.037 0.000 1.032 162 R CA 0.785 56.886 56.100 0.003 0.000 0.693 162 R CB -3.135 27.169 30.300 0.005 0.000 1.134 162 R HN 0.453 nan 8.270 nan 0.000 0.433 163 G N -0.476 108.364 108.800 0.067 0.000 2.198 163 G HA2 -0.376 3.582 3.960 -0.003 0.000 0.260 163 G HA3 -0.376 3.582 3.960 -0.003 0.000 0.260 163 G C 0.137 175.129 174.900 0.153 0.000 1.025 163 G CA 1.386 46.562 45.100 0.127 0.000 0.769 163 G HN 0.898 nan 8.290 nan 0.000 0.507 164 Q N -1.684 118.248 119.800 0.221 0.000 2.854 164 Q HA 0.777 5.115 4.340 -0.003 0.000 0.331 164 Q C -0.926 175.203 176.000 0.214 0.000 0.859 164 Q CA -1.350 54.548 55.803 0.158 0.000 0.787 164 Q CB 1.164 29.961 28.738 0.099 0.000 1.410 164 Q HN 0.314 nan 8.270 nan 0.000 0.510 165 I N 1.540 122.200 120.570 0.150 0.000 2.377 165 I HA 0.552 4.721 4.170 -0.003 0.000 0.293 165 I C -0.037 176.162 176.117 0.136 0.000 0.987 165 I CA -0.998 60.374 61.300 0.120 0.000 1.185 165 I CB 1.766 39.766 38.000 -0.000 0.000 1.341 165 I HN 0.823 nan 8.210 nan 0.000 0.455 166 A N 4.594 127.469 122.820 0.093 0.000 2.483 166 A HA 0.079 4.397 4.320 -0.003 0.000 0.238 166 A C 0.923 178.560 177.584 0.089 0.000 1.070 166 A CA 0.201 52.282 52.037 0.073 0.000 0.770 166 A CB -0.171 18.853 19.000 0.040 0.000 1.008 166 A HN 0.972 nan 8.150 nan 0.000 0.497 167 N N -1.437 117.311 118.700 0.080 0.000 2.721 167 N HA -0.207 4.531 4.740 -0.003 0.000 0.249 167 N C -0.916 174.698 175.510 0.173 0.000 1.072 167 N CA 1.644 54.744 53.050 0.083 0.000 0.710 167 N CB -1.431 37.087 38.487 0.051 0.000 0.993 167 N HN 0.797 nan 8.380 nan 0.000 0.547 168 F N -0.767 119.164 119.950 -0.032 0.000 2.628 168 F HA 0.548 5.074 4.527 -0.002 0.000 0.309 168 F C -2.322 173.464 175.800 -0.025 0.000 1.108 168 F CA -1.983 55.993 58.000 -0.040 0.000 0.971 168 F CB 1.447 40.412 39.000 -0.059 0.000 1.279 168 F HN -0.134 nan 8.300 nan 0.000 0.441 169 P HA 0.148 nan 4.420 nan 0.000 0.264 169 P C -0.066 177.121 177.300 -0.188 0.000 1.193 169 P CA 0.180 63.063 63.100 -0.360 0.000 0.763 169 P CB 0.697 32.119 31.700 -0.465 0.000 0.810 170 K N 2.165 122.524 120.400 -0.068 0.000 2.097 170 K HA -0.167 4.152 4.320 -0.003 0.000 0.206 170 K C 1.221 177.821 176.600 0.000 0.000 1.049 170 K CA 1.919 58.202 56.287 -0.006 0.000 0.933 170 K CB -0.307 32.189 32.500 -0.006 0.000 0.717 170 K HN 0.612 nan 8.250 nan 0.000 0.442 171 D N 0.747 121.136 120.400 -0.018 0.000 2.350 171 D HA -0.145 4.494 4.640 -0.003 0.000 0.216 171 D C 1.098 177.468 176.300 0.117 0.000 0.968 171 D CA 1.029 55.049 54.000 0.032 0.000 0.894 171 D CB -0.042 40.761 40.800 0.005 0.000 0.909 171 D HN 0.079 nan 8.370 nan 0.000 0.520 172 K N -0.272 120.166 120.400 0.063 0.000 2.404 172 K HA 0.183 4.502 4.320 -0.003 0.000 0.194 172 K C -0.421 176.407 176.600 0.380 0.000 1.023 172 K CA -0.002 56.384 56.287 0.164 0.000 1.094 172 K CB 1.123 33.589 32.500 -0.056 0.000 0.841 172 K HN 0.055 nan 8.250 nan 0.000 0.523 173 V N 1.586 121.653 119.914 0.255 0.000 2.540 173 V HA 0.257 4.375 4.120 -0.003 0.000 0.302 173 V C -0.692 175.308 176.094 -0.157 0.000 1.035 173 V CA -0.977 61.401 62.300 0.130 0.000 0.873 173 V CB 1.739 33.611 31.823 0.083 0.000 0.992 173 V HN -0.021 nan 8.190 nan 0.000 0.428 174 K N 3.611 123.771 120.400 -0.399 0.000 2.413 174 K HA 0.710 5.028 4.320 -0.003 0.000 0.257 174 K C -1.439 174.812 176.600 -0.581 0.000 0.946 174 K CA -0.445 55.410 56.287 -0.720 0.000 0.823 174 K CB 1.882 33.566 32.500 -1.360 0.000 1.109 174 K HN 0.493 nan 8.250 nan 0.000 0.427 175 V N 5.153 124.755 119.914 -0.520 0.000 2.427 175 V HA 0.310 4.428 4.120 -0.003 0.000 0.286 175 V C -1.026 174.777 176.094 -0.484 0.000 1.034 175 V CA -0.603 61.469 62.300 -0.379 0.000 0.893 175 V CB 0.905 32.647 31.823 -0.134 0.000 0.982 175 V HN 0.639 nan 8.190 nan 0.000 0.452 176 Y N 2.752 122.963 120.300 -0.148 0.000 2.402 176 Y HA 0.453 5.002 4.550 -0.002 0.000 0.332 176 Y C 0.145 176.135 175.900 0.149 0.000 0.960 176 Y CA -0.470 57.642 58.100 0.020 0.000 1.228 176 Y CB 1.498 40.000 38.460 0.071 0.000 1.120 176 Y HN 0.528 nan 8.280 nan 0.000 0.491 177 c N 4.003 122.786 118.600 0.305 0.000 2.362 177 c HA 0.730 5.298 4.570 -0.003 0.000 0.309 177 c C 0.698 174.983 174.090 0.325 0.000 1.110 177 c CA -1.050 55.484 56.329 0.342 0.000 1.485 177 c CB -1.123 41.507 42.510 0.199 0.000 1.949 177 c HN 0.940 nan 8.230 nan 0.000 0.419 178 A N 3.164 126.231 122.820 0.412 0.000 2.483 178 A HA 0.414 4.732 4.320 -0.003 0.000 0.238 178 A C 0.293 177.950 177.584 0.121 0.000 1.070 178 A CA 0.061 52.203 52.037 0.176 0.000 0.770 178 A CB 0.255 19.226 19.000 -0.048 0.000 1.008 178 A HN 0.758 nan 8.150 nan 0.000 0.497 179 V N 2.245 122.205 119.914 0.077 0.000 2.493 179 V HA 0.385 4.504 4.120 -0.003 0.000 0.292 179 V C 1.595 177.720 176.094 0.051 0.000 1.016 179 V CA 1.774 64.109 62.300 0.059 0.000 1.097 179 V CB -0.210 31.638 31.823 0.042 0.000 0.947 179 V HN 1.946 nan 8.190 nan 0.000 0.479 180 G N 4.044 112.877 108.800 0.055 0.000 2.194 180 G HA2 -0.203 3.756 3.960 -0.003 0.000 0.236 180 G HA3 -0.203 3.756 3.960 -0.003 0.000 0.236 180 G C 0.120 175.057 174.900 0.063 0.000 0.987 180 G CA 0.078 45.208 45.100 0.049 0.000 0.635 180 G HN 0.752 nan 8.290 nan 0.000 0.520 181 D N 1.322 121.780 120.400 0.095 0.000 2.422 181 D HA 0.396 5.034 4.640 -0.003 0.000 0.227 181 D C 1.955 178.308 176.300 0.088 0.000 1.190 181 D CA -0.464 53.616 54.000 0.133 0.000 0.905 181 D CB -0.092 40.876 40.800 0.280 0.000 1.034 181 D HN 0.280 nan 8.370 nan 0.000 0.507 182 L N 3.085 124.327 121.223 0.032 0.000 2.450 182 L HA -0.131 4.208 4.340 -0.003 0.000 0.224 182 L C 2.305 179.162 176.870 -0.021 0.000 1.149 182 L CA 0.389 55.232 54.840 0.004 0.000 0.816 182 L CB -0.458 41.596 42.059 -0.009 0.000 0.932 182 L HN 0.374 nan 8.230 nan 0.000 0.449 183 V N -4.700 115.188 119.914 -0.043 0.000 2.970 183 V HA -0.160 3.959 4.120 -0.003 0.000 0.260 183 V C 1.926 178.007 176.094 -0.022 0.000 1.100 183 V CA 1.115 63.376 62.300 -0.066 0.000 1.122 183 V CB -0.883 30.860 31.823 -0.135 0.000 0.721 183 V HN 0.479 nan 8.190 nan 0.000 0.483 184 c N 0.255 118.871 118.600 0.026 0.000 2.626 184 c HA 0.397 4.965 4.570 -0.003 0.000 0.266 184 c C 1.762 175.841 174.090 -0.019 0.000 1.317 184 c CA -0.001 56.339 56.329 0.017 0.000 1.716 184 c CB -1.472 41.092 42.510 0.089 0.000 1.819 184 c HN 0.594 nan 8.230 nan 0.000 0.578 185 L N 0.526 121.738 121.223 -0.019 0.000 2.872 185 L HA 0.298 4.636 4.340 -0.003 0.000 0.245 185 L C 1.568 178.415 176.870 -0.038 0.000 1.211 185 L CA 0.528 55.354 54.840 -0.023 0.000 1.013 185 L CB -0.516 41.539 42.059 -0.008 0.000 1.326 185 L HN 0.418 nan 8.230 nan 0.000 0.525 186 G N 0.713 109.478 108.800 -0.059 0.000 2.136 186 G HA2 -0.288 3.670 3.960 -0.003 0.000 0.242 186 G HA3 -0.288 3.670 3.960 -0.003 0.000 0.242 186 G C 0.309 175.179 174.900 -0.051 0.000 0.989 186 G CA 0.523 45.586 45.100 -0.062 0.000 0.682 186 G HN 0.449 nan 8.290 nan 0.000 0.522 187 T N -2.730 111.795 114.554 -0.049 0.000 2.910 187 T HA 0.753 5.102 4.350 -0.003 0.000 0.287 187 T C 0.740 175.406 174.700 -0.057 0.000 1.050 187 T CA -0.649 61.424 62.100 -0.044 0.000 1.011 187 T CB 1.905 70.752 68.868 -0.034 0.000 1.195 187 T HN 0.391 nan 8.240 nan 0.000 0.540 188 L N 0.499 121.691 121.223 -0.053 0.000 2.910 188 L HA 0.445 4.783 4.340 -0.003 0.000 0.252 188 L C -0.029 176.796 176.870 -0.074 0.000 1.195 188 L CA -0.375 54.425 54.840 -0.067 0.000 1.003 188 L CB 0.041 42.073 42.059 -0.045 0.000 1.328 188 L HN 0.545 nan 8.230 nan 0.000 0.540 189 I N 0.874 121.405 120.570 -0.064 0.000 2.517 189 I HA 0.023 4.191 4.170 -0.003 0.000 0.285 189 I C -0.040 176.025 176.117 -0.086 0.000 1.106 189 I CA -0.011 61.260 61.300 -0.049 0.000 1.402 189 I CB 0.992 38.977 38.000 -0.026 0.000 1.399 189 I HN -0.189 nan 8.210 nan 0.000 0.535 190 V N 7.181 127.057 119.914 -0.063 0.000 2.364 190 V HA 0.602 4.720 4.120 -0.003 0.000 0.272 190 V C 0.489 176.616 176.094 0.055 0.000 1.036 190 V CA -0.273 61.980 62.300 -0.079 0.000 0.880 190 V CB 1.044 32.866 31.823 -0.001 0.000 0.991 190 V HN 0.871 nan 8.190 nan 0.000 0.460 191 A N 6.312 129.168 122.820 0.061 0.000 2.387 191 A HA 0.860 5.178 4.320 -0.003 0.000 0.303 191 A C -1.970 175.736 177.584 0.203 0.000 1.145 191 A CA -1.797 50.313 52.037 0.123 0.000 0.801 191 A CB 1.375 20.418 19.000 0.073 0.000 1.342 191 A HN 0.570 nan 8.150 nan 0.000 0.440 192 P HA -0.160 nan 4.420 nan 0.000 0.217 192 P C -1.507 175.904 177.300 0.185 0.000 1.158 192 P CA 2.094 65.345 63.100 0.252 0.000 0.887 192 P CB -0.776 31.010 31.700 0.143 0.000 0.792 193 P HA -0.176 nan 4.420 nan 0.000 0.221 193 P C 1.261 178.495 177.300 -0.110 0.000 1.145 193 P CA 1.326 64.416 63.100 -0.016 0.000 0.795 193 P CB -0.503 31.204 31.700 0.012 0.000 0.775 194 H N -1.725 117.254 119.070 -0.153 0.000 2.545 194 H HA -0.006 4.548 4.556 -0.003 0.000 0.282 194 H C 0.434 175.534 175.328 -0.380 0.000 1.020 194 H CA 0.978 56.885 56.048 -0.234 0.000 1.243 194 H CB -0.591 28.908 29.762 -0.438 0.000 1.377 194 H HN 0.091 nan 8.280 nan 0.000 0.581 195 F N -0.636 119.337 119.950 0.037 0.000 2.791 195 F HA 0.219 4.745 4.527 -0.002 0.000 0.308 195 F C 1.247 176.973 175.800 -0.122 0.000 1.138 195 F CA 0.096 58.115 58.000 0.033 0.000 1.294 195 F CB 0.386 39.437 39.000 0.085 0.000 0.975 195 F HN 0.144 nan 8.300 nan 0.000 0.512 196 S N -2.348 113.186 115.700 -0.276 0.000 2.575 196 S HA 0.089 4.558 4.470 -0.003 0.000 0.237 196 S C 0.893 175.258 174.600 -0.393 0.000 0.975 196 S CA -0.161 57.867 58.200 -0.286 0.000 0.960 196 S CB -0.696 62.342 63.200 -0.269 0.000 0.822 196 S HN 0.305 nan 8.310 nan 0.000 0.472 197 Y N 0.865 121.065 120.300 -0.167 0.000 2.583 197 Y HA 0.292 4.839 4.550 -0.004 0.000 0.293 197 Y C 1.883 177.523 175.900 -0.433 0.000 1.157 197 Y CA -0.379 57.525 58.100 -0.326 0.000 1.315 197 Y CB -0.354 37.756 38.460 -0.584 0.000 1.021 197 Y HN 0.379 nan 8.280 nan 0.000 0.536 198 L N 0.346 121.439 121.223 -0.217 0.000 2.127 198 L HA -0.202 4.137 4.340 -0.003 0.000 0.211 198 L C 2.379 179.155 176.870 -0.155 0.000 1.089 198 L CA 2.061 56.773 54.840 -0.214 0.000 0.757 198 L CB -0.858 41.120 42.059 -0.135 0.000 0.899 198 L HN 0.253 nan 8.230 nan 0.000 0.434 199 S N -2.336 113.300 115.700 -0.107 0.000 2.507 199 S HA -0.088 4.380 4.470 -0.003 0.000 0.235 199 S C 1.299 175.878 174.600 -0.035 0.000 0.988 199 S CA 0.969 59.134 58.200 -0.058 0.000 0.944 199 S CB -0.476 62.701 63.200 -0.038 0.000 0.762 199 S HN 0.541 nan 8.310 nan 0.000 0.526 200 D N 0.741 121.107 120.400 -0.058 0.000 2.398 200 D HA 0.141 4.780 4.640 -0.003 0.000 0.210 200 D C 1.135 177.360 176.300 -0.126 0.000 1.094 200 D CA 0.345 54.308 54.000 -0.062 0.000 0.839 200 D CB 0.102 40.876 40.800 -0.045 0.000 0.963 200 D HN 0.353 nan 8.370 nan 0.000 0.506 201 T N 0.100 114.567 114.554 -0.145 0.000 2.833 201 T HA -0.079 4.269 4.350 -0.003 0.000 0.269 201 T C 1.955 176.634 174.700 -0.036 0.000 1.054 201 T CA 1.371 63.408 62.100 -0.105 0.000 1.135 201 T CB -0.143 68.605 68.868 -0.199 0.000 0.869 201 T HN 0.257 nan 8.240 nan 0.000 0.466 202 G N 0.976 109.757 108.800 -0.033 0.000 2.402 202 G HA2 -0.216 3.743 3.960 -0.003 0.000 0.216 202 G HA3 -0.216 3.743 3.960 -0.003 0.000 0.216 202 G C 1.357 176.281 174.900 0.040 0.000 1.162 202 G CA 0.800 45.897 45.100 -0.004 0.000 0.777 202 G HN 0.481 nan 8.290 nan 0.000 0.539 203 D N 1.000 121.438 120.400 0.064 0.000 2.117 203 D HA -0.061 4.578 4.640 -0.003 0.000 0.197 203 D C 2.732 179.162 176.300 0.216 0.000 0.987 203 D CA 1.145 55.235 54.000 0.149 0.000 0.829 203 D CB -0.052 40.880 40.800 0.219 0.000 0.961 203 D HN 0.229 nan 8.370 nan 0.000 0.460 204 A N 0.441 123.338 122.820 0.129 0.000 1.902 204 A HA -0.127 4.191 4.320 -0.003 0.000 0.217 204 A C 2.500 180.205 177.584 0.202 0.000 1.181 204 A CA 1.874 54.027 52.037 0.193 0.000 0.623 204 A CB -0.564 18.461 19.000 0.041 0.000 0.818 204 A HN 0.262 nan 8.150 nan 0.000 0.443 205 S N 0.251 116.005 115.700 0.089 0.000 2.382 205 S HA -0.137 4.331 4.470 -0.003 0.000 0.228 205 S C 1.569 176.193 174.600 0.039 0.000 1.027 205 S CA 1.321 59.527 58.200 0.010 0.000 0.991 205 S CB -0.405 62.766 63.200 -0.050 0.000 0.823 205 S HN 0.600 nan 8.310 nan 0.000 0.469 206 D N 0.779 121.228 120.400 0.082 0.000 2.144 206 D HA -0.062 4.576 4.640 -0.003 0.000 0.199 206 D C 1.573 177.942 176.300 0.115 0.000 0.984 206 D CA 0.705 54.752 54.000 0.080 0.000 0.834 206 D CB -0.355 40.502 40.800 0.094 0.000 0.955 206 D HN 0.377 nan 8.370 nan 0.000 0.465 207 F N 1.620 121.600 119.950 0.051 0.000 2.102 207 F HA -0.137 4.388 4.527 -0.004 0.000 0.298 207 F C 2.146 177.968 175.800 0.038 0.000 1.105 207 F CA 1.152 59.185 58.000 0.055 0.000 1.239 207 F CB -0.444 38.611 39.000 0.092 0.000 0.991 207 F HN -0.131 nan 8.300 nan 0.000 0.474 208 L N -0.193 121.008 121.223 -0.038 0.000 2.017 208 L HA -0.256 4.082 4.340 -0.003 0.000 0.208 208 L C 2.558 179.330 176.870 -0.163 0.000 1.073 208 L CA 1.362 56.115 54.840 -0.145 0.000 0.745 208 L CB -0.895 41.156 42.059 -0.013 0.000 0.894 208 L HN 0.237 nan 8.230 nan 0.000 0.432 209 L N -1.004 120.160 121.223 -0.099 0.000 2.083 209 L HA -0.224 4.114 4.340 -0.003 0.000 0.209 209 L C 2.845 179.655 176.870 -0.101 0.000 1.083 209 L CA 1.299 56.090 54.840 -0.081 0.000 0.752 209 L CB -0.533 41.496 42.059 -0.050 0.000 0.899 209 L HN 0.248 nan 8.230 nan 0.000 0.433 210 S N -0.874 114.749 115.700 -0.129 0.000 2.382 210 S HA -0.182 4.286 4.470 -0.003 0.000 0.228 210 S C 2.018 176.507 174.600 -0.184 0.000 1.027 210 S CA 1.045 59.168 58.200 -0.129 0.000 0.991 210 S CB -0.025 63.114 63.200 -0.102 0.000 0.823 210 S HN 0.386 nan 8.310 nan 0.000 0.469 211 Q N 0.603 120.214 119.800 -0.314 0.000 2.224 211 Q HA 0.131 4.469 4.340 -0.003 0.000 0.203 211 Q C 1.050 176.962 176.000 -0.147 0.000 0.970 211 Q CA 0.402 56.033 55.803 -0.286 0.000 0.865 211 Q CB -0.464 28.019 28.738 -0.425 0.000 0.922 211 Q HN 0.539 nan 8.270 nan 0.000 0.445 212 L N 0.000 121.153 121.223 -0.116 0.000 2.949 212 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 212 L CA 0.000 54.804 54.840 -0.061 0.000 0.813 212 L CB 0.000 42.032 42.059 -0.045 0.000 0.961 212 L HN 0.000 nan 8.230 nan 0.000 0.502