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 1fe8_1_A DATA FIRST_RESID 921 DATA SEQUENCE PDcSQPLDVI LLLDGSSSFP ASYFDEXKSF AKAFISKANI GPRLTQVSVL DATA SEQUENCE QYGSITTIDV PWNVVPEKAH LLSLVDVXQR EGGPSQIGDA LGFAVRYLTS DATA SEQUENCE EXHGARPGAS KAVVILVTDV SVDSVDAAAD AARSNRVTVF PIGIGDRYDA DATA SEQUENCE AQLRILAGPA GDSNVVKLQR IEDLPTXVTL GNSFLHKLcS 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 921 P HA 0.000 nan 4.420 nan 0.000 0.216 921 P C 0.000 177.301 177.300 0.001 0.000 1.155 921 P CA 0.000 63.112 63.100 0.021 0.000 0.800 921 P CB 0.000 31.718 31.700 0.030 0.000 0.726 922 D N -0.367 120.028 120.400 -0.008 0.000 2.696 922 D HA 0.229 4.870 4.640 0.000 0.000 0.251 922 D C 0.320 176.604 176.300 -0.027 0.000 1.188 922 D CA -0.382 53.604 54.000 -0.024 0.000 0.876 922 D CB 1.647 42.433 40.800 -0.024 0.000 1.334 922 D HN 0.410 nan 8.370 nan 0.000 0.540 923 c N 1.850 120.425 118.600 -0.042 0.000 2.421 923 c HA -0.075 4.495 4.570 0.000 0.000 0.296 923 c C 2.125 176.194 174.090 -0.036 0.000 1.470 923 c CA 1.124 57.427 56.329 -0.043 0.000 1.779 923 c CB -1.587 40.886 42.510 -0.062 0.000 1.715 923 c HN 0.613 nan 8.230 nan 0.000 0.564 924 S N -1.674 114.006 115.700 -0.033 0.000 2.557 924 S HA 0.163 4.633 4.470 0.000 0.000 0.223 924 S C 0.267 174.854 174.600 -0.023 0.000 0.969 924 S CA -0.054 58.129 58.200 -0.028 0.000 0.927 924 S CB 0.062 63.244 63.200 -0.030 0.000 0.806 924 S HN 0.562 nan 8.310 nan 0.000 0.489 925 Q N 1.538 121.326 119.800 -0.020 0.000 2.297 925 Q HA 0.505 4.846 4.340 0.000 0.000 0.268 925 Q C -3.021 172.969 176.000 -0.017 0.000 1.045 925 Q CA -2.469 53.322 55.803 -0.019 0.000 0.861 925 Q CB 1.010 29.738 28.738 -0.017 0.000 1.344 925 Q HN 0.071 nan 8.270 nan 0.000 0.452 926 P HA 0.016 nan 4.420 nan 0.000 0.262 926 P C -0.921 176.363 177.300 -0.027 0.000 1.199 926 P CA 0.158 63.240 63.100 -0.031 0.000 0.763 926 P CB 0.165 31.837 31.700 -0.046 0.000 0.790 927 L N 4.268 125.482 121.223 -0.014 0.000 2.439 927 L HA 0.483 4.823 4.340 0.000 0.000 0.270 927 L C -1.229 175.651 176.870 0.018 0.000 0.972 927 L CA -0.345 54.501 54.840 0.009 0.000 0.836 927 L CB 1.651 43.733 42.059 0.039 0.000 1.255 927 L HN 0.088 nan 8.230 nan 0.000 0.404 928 D N 4.256 124.645 120.400 -0.019 0.000 2.274 928 D HA 0.423 5.063 4.640 0.000 0.000 0.239 928 D C -0.773 175.651 176.300 0.206 0.000 1.104 928 D CA 0.220 54.200 54.000 -0.032 0.000 0.840 928 D CB 2.330 42.885 40.800 -0.409 0.000 1.100 928 D HN 0.341 nan 8.370 nan 0.000 0.477 929 V N 3.908 124.041 119.914 0.365 0.000 2.604 929 V HA 0.518 4.638 4.120 0.000 0.000 0.305 929 V C -0.825 175.452 176.094 0.306 0.000 1.043 929 V CA -0.662 61.826 62.300 0.313 0.000 0.888 929 V CB 1.723 33.693 31.823 0.245 0.000 0.995 929 V HN 0.419 nan 8.190 nan 0.000 0.429 930 I N 6.735 127.438 120.570 0.223 0.000 2.404 930 I HA 0.422 4.593 4.170 0.000 0.000 0.293 930 I C -0.663 175.465 176.117 0.019 0.000 0.992 930 I CA -0.670 60.691 61.300 0.101 0.000 1.149 930 I CB 1.876 39.981 38.000 0.175 0.000 1.315 930 I HN 0.426 nan 8.210 nan 0.000 0.446 931 L N 7.149 128.336 121.223 -0.061 0.000 2.283 931 L HA 0.338 4.679 4.340 0.000 0.000 0.281 931 L C -0.688 176.191 176.870 0.016 0.000 1.033 931 L CA -0.654 54.145 54.840 -0.067 0.000 0.848 931 L CB 1.267 43.214 42.059 -0.187 0.000 1.226 931 L HN 0.383 nan 8.230 nan 0.000 0.429 932 L N 5.215 126.487 121.223 0.082 0.000 2.270 932 L HA 0.403 4.743 4.340 0.000 0.000 0.286 932 L C -0.455 176.484 176.870 0.115 0.000 1.059 932 L CA -0.191 54.723 54.840 0.124 0.000 0.839 932 L CB 0.620 42.794 42.059 0.191 0.000 1.221 932 L HN 0.319 nan 8.230 nan 0.000 0.431 933 L N 3.592 124.834 121.223 0.032 0.000 2.418 933 L HA 0.333 4.674 4.340 0.000 0.000 0.265 933 L C 0.296 177.023 176.870 -0.238 0.000 1.143 933 L CA 0.086 54.889 54.840 -0.062 0.000 0.809 933 L CB 0.525 42.530 42.059 -0.090 0.000 1.124 933 L HN 0.526 nan 8.230 nan 0.000 0.456 934 D N 0.857 121.056 120.400 -0.335 0.000 2.316 934 D HA 0.297 4.938 4.640 0.000 0.000 0.245 934 D C 0.616 176.871 176.300 -0.075 0.000 1.171 934 D CA -0.018 53.571 54.000 -0.685 0.000 0.856 934 D CB 1.362 41.941 40.800 -0.369 0.000 1.090 934 D HN 0.624 nan 8.370 nan 0.000 0.476 935 G N 2.265 110.937 108.800 -0.213 0.000 3.774 935 G HA2 0.110 4.070 3.960 0.000 0.000 0.287 935 G HA3 0.110 4.070 3.960 0.000 0.000 0.287 935 G C 0.394 175.250 174.900 -0.074 0.000 1.030 935 G CA -0.174 44.942 45.100 0.027 0.000 0.824 935 G HN 0.486 nan 8.290 nan 0.000 0.518 936 S N -0.513 115.207 115.700 0.034 0.000 2.585 936 S HA 0.282 4.752 4.470 0.000 0.000 0.273 936 S C 1.284 175.701 174.600 -0.305 0.000 1.339 936 S CA 0.008 58.194 58.200 -0.024 0.000 1.028 936 S CB 1.789 65.076 63.200 0.144 0.000 0.906 936 S HN -0.016 nan 8.310 nan 0.000 0.528 937 S N 1.488 117.030 115.700 -0.263 0.000 2.555 937 S HA -0.066 4.404 4.470 0.000 0.000 0.230 937 S C 2.113 176.503 174.600 -0.350 0.000 0.978 937 S CA 0.637 58.627 58.200 -0.350 0.000 0.934 937 S CB -0.633 62.439 63.200 -0.213 0.000 0.766 937 S HN 0.921 nan 8.310 nan 0.000 0.533 938 S N 2.101 117.667 115.700 -0.224 0.000 2.368 938 S HA -0.070 4.400 4.470 0.000 0.000 0.225 938 S C 0.721 175.260 174.600 -0.102 0.000 1.030 938 S CA 0.453 58.598 58.200 -0.092 0.000 0.999 938 S CB -0.822 62.421 63.200 0.072 0.000 0.844 938 S HN 0.578 nan 8.310 nan 0.000 0.459 939 F N 1.449 121.336 119.950 -0.106 0.000 2.380 939 F HA 0.824 5.351 4.527 0.000 0.000 0.319 939 F C -3.011 172.592 175.800 -0.328 0.000 1.113 939 F CA -3.476 54.386 58.000 -0.231 0.000 1.056 939 F CB -1.014 37.869 39.000 -0.195 0.000 1.289 939 F HN -0.212 nan 8.300 nan 0.000 0.515 940 P HA 0.174 nan 4.420 nan 0.000 0.267 940 P C 0.201 177.428 177.300 -0.122 0.000 1.205 940 P CA 0.241 63.150 63.100 -0.318 0.000 0.765 940 P CB 1.160 32.602 31.700 -0.430 0.000 0.828 941 A N 3.575 126.328 122.820 -0.111 0.000 1.927 941 A HA -0.256 4.064 4.320 0.000 0.000 0.220 941 A C 2.169 179.868 177.584 0.193 0.000 1.185 941 A CA 2.513 54.544 52.037 -0.009 0.000 0.639 941 A CB -1.719 17.246 19.000 -0.059 0.000 0.820 941 A HN 0.613 nan 8.150 nan 0.000 0.451 942 S N -1.522 114.283 115.700 0.174 0.000 2.440 942 S HA -0.231 4.239 4.470 0.000 0.000 0.240 942 S C 1.763 176.590 174.600 0.379 0.000 1.014 942 S CA 1.507 59.850 58.200 0.239 0.000 0.980 942 S CB -0.760 62.556 63.200 0.194 0.000 0.775 942 S HN 0.539 nan 8.310 nan 0.000 0.499 943 Y N 0.813 121.252 120.300 0.230 0.000 2.224 943 Y HA 0.045 4.596 4.550 0.000 0.000 0.289 943 Y C 2.099 178.099 175.900 0.166 0.000 1.146 943 Y CA -0.192 58.003 58.100 0.158 0.000 1.182 943 Y CB -1.286 37.248 38.460 0.123 0.000 0.983 943 Y HN 0.325 nan 8.280 nan 0.000 0.524 944 F N 1.079 121.242 119.950 0.354 0.000 2.120 944 F HA -0.272 4.255 4.527 0.000 0.000 0.300 944 F C 2.254 178.124 175.800 0.118 0.000 1.095 944 F CA 1.849 59.982 58.000 0.221 0.000 1.249 944 F CB -0.386 38.748 39.000 0.224 0.000 0.995 944 F HN 0.054 nan 8.300 nan 0.000 0.480 945 D N -0.003 120.520 120.400 0.205 0.000 2.182 945 D HA -0.129 4.512 4.640 0.000 0.000 0.201 945 D C 1.145 177.449 176.300 0.005 0.000 0.986 945 D CA 0.848 54.897 54.000 0.082 0.000 0.847 945 D CB -0.101 40.766 40.800 0.111 0.000 0.942 945 D HN 0.319 nan 8.370 nan 0.000 0.467 949 S N 0.928 116.607 115.700 -0.034 0.000 2.382 949 S HA -0.133 4.337 4.470 0.000 0.000 0.228 949 S C 1.690 176.302 174.600 0.021 0.000 1.027 949 S CA 1.529 59.727 58.200 -0.004 0.000 0.991 949 S CB -0.199 63.006 63.200 0.009 0.000 0.823 949 S HN 0.339 nan 8.310 nan 0.000 0.469 950 F N 2.362 122.263 119.950 -0.082 0.000 2.113 950 F HA 0.112 4.639 4.527 0.000 0.000 0.297 950 F C 2.234 178.036 175.800 0.003 0.000 1.103 950 F CA 1.229 59.196 58.000 -0.055 0.000 1.248 950 F CB -1.043 37.890 39.000 -0.111 0.000 0.999 950 F HN 0.234 nan 8.300 nan 0.000 0.475 951 A N 0.692 123.325 122.820 -0.312 0.000 1.902 951 A HA -0.198 4.122 4.320 0.000 0.000 0.217 951 A C 2.249 179.713 177.584 -0.199 0.000 1.181 951 A CA 1.958 53.779 52.037 -0.359 0.000 0.623 951 A CB -0.721 18.176 19.000 -0.172 0.000 0.818 951 A HN 0.509 nan 8.150 nan 0.000 0.443 952 K N -0.294 120.032 120.400 -0.122 0.000 2.057 952 K HA -0.017 4.304 4.320 0.000 0.000 0.206 952 K C 2.315 178.882 176.600 -0.056 0.000 1.050 952 K CA 1.124 57.372 56.287 -0.065 0.000 0.935 952 K CB -0.332 32.142 32.500 -0.043 0.000 0.715 952 K HN 0.424 nan 8.250 nan 0.000 0.439 953 A N 1.039 123.815 122.820 -0.074 0.000 1.902 953 A HA -0.170 4.150 4.320 0.000 0.000 0.217 953 A C 2.007 179.547 177.584 -0.072 0.000 1.181 953 A CA 1.128 53.129 52.037 -0.059 0.000 0.623 953 A CB -0.669 18.310 19.000 -0.034 0.000 0.818 953 A HN 0.333 nan 8.150 nan 0.000 0.443 954 F N 0.639 120.415 119.950 -0.291 0.000 2.075 954 F HA -0.166 4.361 4.527 0.000 0.000 0.297 954 F C 1.989 177.697 175.800 -0.154 0.000 1.113 954 F CA 1.854 59.698 58.000 -0.259 0.000 1.218 954 F CB -0.274 38.449 39.000 -0.462 0.000 0.984 954 F HN 0.178 nan 8.300 nan 0.000 0.472 955 I N -0.560 120.098 120.570 0.147 0.000 2.208 955 I HA -0.346 3.824 4.170 0.000 0.000 0.245 955 I C 2.464 178.570 176.117 -0.018 0.000 1.097 955 I CA 1.541 62.895 61.300 0.089 0.000 1.363 955 I CB -0.746 37.291 38.000 0.061 0.000 1.051 955 I HN 0.066 nan 8.210 nan 0.000 0.413 956 S N 0.342 116.020 115.700 -0.036 0.000 2.383 956 S HA -0.195 4.275 4.470 0.000 0.000 0.229 956 S C 1.883 176.437 174.600 -0.075 0.000 1.030 956 S CA 1.400 59.573 58.200 -0.045 0.000 1.002 956 S CB -0.168 63.009 63.200 -0.039 0.000 0.829 956 S HN 0.415 nan 8.310 nan 0.000 0.467 957 K N 0.680 121.001 120.400 -0.133 0.000 2.356 957 K HA 0.308 4.628 4.320 0.000 0.000 0.195 957 K C 0.709 177.179 176.600 -0.217 0.000 1.037 957 K CA 0.042 56.231 56.287 -0.164 0.000 1.014 957 K CB 0.150 32.538 32.500 -0.187 0.000 0.815 957 K HN 0.287 nan 8.250 nan 0.000 0.507 958 A N 1.984 124.643 122.820 -0.268 0.000 2.507 958 A HA -0.041 4.279 4.320 0.000 0.000 0.235 958 A C -0.017 177.499 177.584 -0.114 0.000 1.070 958 A CA 0.066 51.952 52.037 -0.251 0.000 0.768 958 A CB -0.077 18.830 19.000 -0.155 0.000 1.011 958 A HN 0.355 nan 8.150 nan 0.000 0.502 959 N N 1.910 120.556 118.700 -0.089 0.000 3.298 959 N HA 0.186 4.926 4.740 0.000 0.000 0.292 959 N C -0.304 175.199 175.510 -0.012 0.000 1.271 959 N CA -0.541 52.481 53.050 -0.047 0.000 1.184 959 N CB -0.182 38.276 38.487 -0.047 0.000 1.452 959 N HN 0.478 nan 8.380 nan 0.000 0.534 960 I N 1.144 121.716 120.570 0.002 0.000 2.882 960 I HA 0.380 4.551 4.170 0.000 0.000 0.286 960 I C 1.356 177.488 176.117 0.025 0.000 1.139 960 I CA 0.528 61.846 61.300 0.031 0.000 1.379 960 I CB 0.555 38.582 38.000 0.045 0.000 1.410 960 I HN 0.496 nan 8.210 nan 0.000 0.594 961 G N 5.437 114.258 108.800 0.034 0.000 2.355 961 G HA2 0.034 3.994 3.960 0.000 0.000 0.619 961 G HA3 0.034 3.994 3.960 0.000 0.000 0.619 961 G C -3.092 171.818 174.900 0.018 0.000 1.337 961 G CA -1.095 44.020 45.100 0.025 0.000 0.993 961 G HN 0.478 nan 8.290 nan 0.000 0.599 962 P HA 0.182 nan 4.420 nan 0.000 0.262 962 P C 0.467 177.764 177.300 -0.004 0.000 1.182 962 P CA 0.404 63.506 63.100 0.003 0.000 0.761 962 P CB 0.543 32.244 31.700 0.002 0.000 0.795 963 R N -0.303 120.190 120.500 -0.011 0.000 3.989 963 R HA -0.163 4.177 4.340 0.000 0.000 0.377 963 R C 0.446 176.736 176.300 -0.016 0.000 1.158 963 R CA 0.928 57.017 56.100 -0.018 0.000 1.035 963 R CB -2.576 27.714 30.300 -0.017 0.000 1.557 963 R HN 0.541 nan 8.270 nan 0.000 0.551 964 L N -1.072 120.146 121.223 -0.008 0.000 2.777 964 L HA 0.393 4.733 4.340 0.000 0.000 0.218 964 L C 0.647 177.521 176.870 0.007 0.000 1.960 964 L CA -0.553 54.285 54.840 -0.004 0.000 2.783 964 L CB 0.145 42.203 42.059 -0.002 0.000 2.715 964 L HN -0.194 nan 8.230 nan 0.000 0.652 965 T N 0.895 115.463 114.554 0.023 0.000 2.806 965 T HA 0.255 4.605 4.350 0.000 0.000 0.290 965 T C -0.541 174.213 174.700 0.091 0.000 0.966 965 T CA -0.160 61.974 62.100 0.057 0.000 1.060 965 T CB 1.148 70.054 68.868 0.063 0.000 0.927 965 T HN 0.245 nan 8.240 nan 0.000 0.485 966 Q N 2.635 122.511 119.800 0.127 0.000 2.333 966 Q HA 0.607 4.948 4.340 0.000 0.000 0.267 966 Q C -1.653 174.560 176.000 0.355 0.000 1.012 966 Q CA -0.670 55.254 55.803 0.202 0.000 0.824 966 Q CB 1.302 30.127 28.738 0.144 0.000 1.290 966 Q HN 0.451 nan 8.270 nan 0.000 0.449 967 V N 2.951 123.057 119.914 0.320 0.000 2.540 967 V HA 0.547 4.668 4.120 0.000 0.000 0.302 967 V C -0.450 175.716 176.094 0.120 0.000 1.035 967 V CA -0.557 61.901 62.300 0.264 0.000 0.873 967 V CB 1.730 33.669 31.823 0.194 0.000 0.992 967 V HN 0.906 nan 8.190 nan 0.000 0.428 968 S N 3.480 119.124 115.700 -0.093 0.000 2.600 968 S HA 0.893 5.364 4.470 0.000 0.000 0.300 968 S C -0.985 173.506 174.600 -0.182 0.000 1.087 968 S CA -0.800 57.225 58.200 -0.292 0.000 0.965 968 S CB 2.127 64.805 63.200 -0.871 0.000 1.089 968 S HN 0.443 nan 8.310 nan 0.000 0.496 969 V N 2.152 121.981 119.914 -0.141 0.000 2.531 969 V HA 0.610 4.731 4.120 0.000 0.000 0.301 969 V C -1.075 174.966 176.094 -0.087 0.000 1.034 969 V CA -0.532 61.708 62.300 -0.100 0.000 0.865 969 V CB 1.028 32.798 31.823 -0.088 0.000 0.995 969 V HN 0.821 nan 8.190 nan 0.000 0.424 970 L N 3.842 125.030 121.223 -0.059 0.000 2.283 970 L HA 0.792 5.132 4.340 0.000 0.000 0.259 970 L C -0.294 176.568 176.870 -0.014 0.000 1.027 970 L CA -0.400 54.403 54.840 -0.061 0.000 0.828 970 L CB 2.121 44.141 42.059 -0.064 0.000 1.380 970 L HN 0.875 nan 8.230 nan 0.000 0.425 971 Q N 0.223 120.009 119.800 -0.024 0.000 2.340 971 Q HA 0.615 4.955 4.340 0.000 0.000 0.276 971 Q C -1.868 174.132 176.000 -0.000 0.000 1.048 971 Q CA -0.944 54.863 55.803 0.008 0.000 0.832 971 Q CB 2.188 30.984 28.738 0.097 0.000 1.373 971 Q HN 0.482 nan 8.270 nan 0.000 0.409 972 Y N -0.235 120.062 120.300 -0.006 0.000 2.446 972 Y HA 0.963 5.514 4.550 0.000 0.000 0.338 972 Y C 0.134 176.028 175.900 -0.010 0.000 1.055 972 Y CA -0.079 57.991 58.100 -0.050 0.000 1.101 972 Y CB 1.983 40.421 38.460 -0.037 0.000 1.221 972 Y HN 0.957 nan 8.280 nan 0.000 0.460 973 G N 0.371 109.268 108.800 0.161 0.000 2.947 973 G HA2 0.070 4.030 3.960 0.000 0.000 0.115 973 G HA3 0.070 4.030 3.960 0.000 0.000 0.115 973 G C 0.140 175.067 174.900 0.045 0.000 1.214 973 G CA -0.091 45.057 45.100 0.080 0.000 1.324 973 G HN 0.507 nan 8.290 nan 0.000 0.645 974 S N 0.257 115.951 115.700 -0.010 0.000 2.399 974 S HA 0.130 4.600 4.470 0.000 0.000 0.231 974 S C 1.039 175.624 174.600 -0.024 0.000 1.022 974 S CA 1.615 59.805 58.200 -0.018 0.000 0.983 974 S CB -0.644 62.535 63.200 -0.035 0.000 0.803 974 S HN 0.785 nan 8.310 nan 0.000 0.480 975 I N -2.865 117.676 120.570 -0.049 0.000 3.006 975 I HA 0.466 4.636 4.170 0.000 0.000 0.306 975 I C -1.362 174.656 176.117 -0.164 0.000 1.250 975 I CA -1.011 60.235 61.300 -0.090 0.000 0.996 975 I CB 2.138 40.085 38.000 -0.088 0.000 1.261 975 I HN -0.361 nan 8.210 nan 0.000 0.442 976 T N 2.612 116.960 114.554 -0.343 0.000 2.743 976 T HA 0.488 4.838 4.350 0.000 0.000 0.293 976 T C 0.107 174.380 174.700 -0.711 0.000 0.945 976 T CA -0.263 61.487 62.100 -0.582 0.000 1.030 976 T CB 0.676 68.918 68.868 -1.044 0.000 0.912 976 T HN 0.818 nan 8.240 nan 0.000 0.483 977 T N 0.763 115.066 114.554 -0.419 0.000 2.885 977 T HA 0.702 5.052 4.350 0.000 0.000 0.285 977 T C -0.278 174.274 174.700 -0.246 0.000 1.019 977 T CA -0.969 60.955 62.100 -0.293 0.000 1.010 977 T CB 0.714 69.489 68.868 -0.155 0.000 1.022 977 T HN 0.445 nan 8.240 nan 0.000 0.466 978 I N 3.162 123.612 120.570 -0.199 0.000 2.297 978 I HA 0.262 4.432 4.170 0.000 0.000 0.291 978 I C 0.403 176.456 176.117 -0.108 0.000 1.033 978 I CA -0.592 60.595 61.300 -0.188 0.000 1.253 978 I CB 1.043 38.877 38.000 -0.277 0.000 1.396 978 I HN 0.746 nan 8.210 nan 0.000 0.476 979 D N 4.600 124.950 120.400 -0.083 0.000 2.277 979 D HA 0.068 4.709 4.640 0.000 0.000 0.209 979 D C 0.347 176.617 176.300 -0.050 0.000 0.970 979 D CA 1.202 55.174 54.000 -0.047 0.000 0.874 979 D CB 0.922 41.711 40.800 -0.018 0.000 0.982 979 D HN 0.194 nan 8.370 nan 0.000 0.504 980 V N 4.122 123.995 119.914 -0.069 0.000 2.385 980 V HA 0.224 4.344 4.120 0.000 0.000 0.277 980 V C -2.271 173.779 176.094 -0.072 0.000 1.012 980 V CA -1.371 60.888 62.300 -0.069 0.000 0.832 980 V CB 2.205 33.980 31.823 -0.080 0.000 1.028 980 V HN -0.053 nan 8.190 nan 0.000 0.436 981 P HA 0.143 nan 4.420 nan 0.000 0.275 981 P C -0.153 177.199 177.300 0.086 0.000 1.266 981 P CA -0.544 62.582 63.100 0.043 0.000 0.793 981 P CB 1.090 32.874 31.700 0.139 0.000 1.074 982 W N -0.300 121.138 121.300 0.231 0.000 2.112 982 W HA 0.093 4.753 4.660 0.000 0.000 0.349 982 W C 1.395 177.966 176.519 0.086 0.000 1.289 982 W CA 0.189 57.580 57.345 0.076 0.000 1.256 982 W CB -0.568 28.858 29.460 -0.056 0.000 1.148 982 W HN 0.611 nan 8.180 nan 0.000 0.590 983 N N -2.161 116.750 118.700 0.351 0.000 2.936 983 N HA -0.244 4.496 4.740 0.000 0.000 0.236 983 N C -0.133 175.487 175.510 0.183 0.000 0.930 983 N CA 0.350 53.529 53.050 0.214 0.000 0.966 983 N CB -1.688 36.909 38.487 0.184 0.000 1.090 983 N HN 0.248 nan 8.380 nan 0.000 0.592 984 V N -0.833 119.198 119.914 0.195 0.000 3.139 984 V HA 0.209 4.329 4.120 0.000 0.000 0.307 984 V C 1.413 177.650 176.094 0.238 0.000 1.095 984 V CA -0.714 61.717 62.300 0.219 0.000 1.160 984 V CB 0.946 32.875 31.823 0.177 0.000 1.003 984 V HN 0.011 nan 8.190 nan 0.000 0.489 985 V N 5.930 126.002 119.914 0.263 0.000 2.644 985 V HA 0.031 4.151 4.120 0.000 0.000 0.303 985 V C -1.108 175.117 176.094 0.219 0.000 1.058 985 V CA 0.064 62.457 62.300 0.155 0.000 1.228 985 V CB 0.146 31.942 31.823 -0.045 0.000 0.861 985 V HN 1.017 nan 8.190 nan 0.000 0.484 986 P HA 0.140 nan 4.420 nan 0.000 0.232 986 P C -0.134 177.224 177.300 0.096 0.000 1.738 986 P CA 0.095 63.264 63.100 0.115 0.000 0.948 986 P CB 0.250 32.001 31.700 0.085 0.000 1.943 987 E N 1.061 121.337 120.200 0.127 0.000 2.176 987 E HA 0.184 4.534 4.350 0.000 0.000 0.267 987 E C 0.949 177.615 176.600 0.110 0.000 0.893 987 E CA -0.716 55.743 56.400 0.098 0.000 0.761 987 E CB 1.960 31.710 29.700 0.084 0.000 1.133 987 E HN 0.108 nan 8.360 nan 0.000 0.409 988 K N 1.518 121.959 120.400 0.068 0.000 2.074 988 K HA -0.212 4.108 4.320 0.000 0.000 0.209 988 K C 1.740 178.374 176.600 0.056 0.000 1.048 988 K CA 1.735 58.052 56.287 0.051 0.000 0.926 988 K CB -0.001 32.515 32.500 0.027 0.000 0.713 988 K HN 0.462 nan 8.250 nan 0.000 0.444 989 A N 0.923 123.782 122.820 0.066 0.000 1.972 989 A HA -0.229 4.092 4.320 0.000 0.000 0.219 989 A C 1.948 179.598 177.584 0.111 0.000 1.169 989 A CA 1.839 53.916 52.037 0.068 0.000 0.635 989 A CB -0.650 18.385 19.000 0.058 0.000 0.810 989 A HN 0.375 nan 8.150 nan 0.000 0.446 990 H N -0.449 118.633 119.070 0.019 0.000 2.307 990 H HA 0.030 4.586 4.556 0.000 0.000 0.303 990 H C 1.667 177.010 175.328 0.025 0.000 1.073 990 H CA 1.779 57.841 56.048 0.023 0.000 1.338 990 H CB -0.342 29.437 29.762 0.028 0.000 1.389 990 H HN 0.279 nan 8.280 nan 0.000 0.503 991 L N -0.373 120.817 121.223 -0.056 0.000 2.042 991 L HA -0.153 4.187 4.340 0.000 0.000 0.210 991 L C 2.348 179.170 176.870 -0.080 0.000 1.076 991 L CA 0.911 55.680 54.840 -0.118 0.000 0.749 991 L CB -0.767 41.277 42.059 -0.025 0.000 0.893 991 L HN 0.258 nan 8.230 nan 0.000 0.432 992 L N -1.144 120.062 121.223 -0.028 0.000 2.083 992 L HA -0.190 4.150 4.340 0.000 0.000 0.209 992 L C 2.584 179.440 176.870 -0.022 0.000 1.083 992 L CA 1.516 56.343 54.840 -0.021 0.000 0.752 992 L CB -1.117 40.941 42.059 -0.002 0.000 0.899 992 L HN 0.196 nan 8.230 nan 0.000 0.433 993 S N -0.681 115.010 115.700 -0.014 0.000 2.368 993 S HA -0.118 4.353 4.470 0.000 0.000 0.225 993 S C 1.972 176.555 174.600 -0.028 0.000 1.030 993 S CA 1.072 59.272 58.200 0.001 0.000 0.999 993 S CB -0.317 62.914 63.200 0.051 0.000 0.844 993 S HN 0.356 nan 8.310 nan 0.000 0.459 994 L N 0.949 122.117 121.223 -0.092 0.000 2.093 994 L HA -0.050 4.290 4.340 0.000 0.000 0.208 994 L C 2.297 179.136 176.870 -0.052 0.000 1.085 994 L CA 0.706 55.490 54.840 -0.093 0.000 0.755 994 L CB -0.677 41.275 42.059 -0.178 0.000 0.904 994 L HN 0.199 nan 8.230 nan 0.000 0.435 995 V N -0.274 119.608 119.914 -0.053 0.000 2.307 995 V HA -0.270 3.850 4.120 0.000 0.000 0.245 995 V C 2.130 178.216 176.094 -0.014 0.000 1.045 995 V CA 1.774 64.049 62.300 -0.041 0.000 1.024 995 V CB -0.506 31.283 31.823 -0.057 0.000 0.651 995 V HN 0.421 nan 8.190 nan 0.000 0.449 996 D N 0.445 120.840 120.400 -0.007 0.000 2.172 996 D HA -0.116 4.524 4.640 0.000 0.000 0.196 996 D C 1.212 177.531 176.300 0.033 0.000 0.999 996 D CA 1.678 55.686 54.000 0.013 0.000 0.856 996 D CB -0.528 40.280 40.800 0.013 0.000 0.934 996 D HN 0.523 nan 8.370 nan 0.000 0.453 1000 R N 1.880 121.756 120.500 -1.040 0.000 2.502 1000 R HA -0.076 4.264 4.340 0.000 0.000 0.292 1000 R C 0.932 176.929 176.300 -0.506 0.000 0.998 1000 R CA 0.864 56.251 56.100 -1.187 0.000 1.056 1000 R CB 0.524 30.133 30.300 -1.152 0.000 0.939 1000 R HN 0.764 nan 8.270 nan 0.000 0.411 1001 E N 3.741 123.732 120.200 -0.349 0.000 2.230 1001 E HA 0.081 4.431 4.350 0.000 0.000 0.192 1001 E C 0.749 177.231 176.600 -0.197 0.000 0.987 1001 E CA 0.309 56.583 56.400 -0.210 0.000 0.841 1001 E CB 0.114 29.731 29.700 -0.139 0.000 0.783 1001 E HN 0.843 nan 8.360 nan 0.000 0.481 1002 G N -0.021 108.640 108.800 -0.232 0.000 2.796 1002 G HA2 0.196 4.156 3.960 0.000 0.000 0.571 1002 G HA3 0.196 4.156 3.960 0.000 0.000 0.571 1002 G C 0.372 175.198 174.900 -0.124 0.000 1.370 1002 G CA -0.449 44.527 45.100 -0.206 0.000 0.856 1002 G HN 1.194 nan 8.290 nan 0.000 0.538 1003 G N -1.067 107.671 108.800 -0.103 0.000 2.434 1003 G HA2 0.462 4.423 3.960 0.000 0.000 0.671 1003 G HA3 0.462 4.423 3.960 0.000 0.000 0.671 1003 G C -2.501 172.390 174.900 -0.014 0.000 1.280 1003 G CA 0.572 45.642 45.100 -0.051 0.000 0.975 1003 G HN 1.439 nan 8.290 nan 0.000 0.510 1004 P HA 0.463 nan 4.420 nan 0.000 0.279 1004 P C -0.258 177.112 177.300 0.117 0.000 1.282 1004 P CA -0.205 62.924 63.100 0.048 0.000 0.788 1004 P CB 1.055 32.773 31.700 0.031 0.000 1.139 1005 S N 0.208 115.988 115.700 0.134 0.000 2.790 1005 S HA 0.174 4.644 4.470 0.000 0.000 0.202 1005 S C 0.168 174.808 174.600 0.066 0.000 1.383 1005 S CA -0.240 58.081 58.200 0.202 0.000 1.026 1005 S CB -0.580 62.763 63.200 0.239 0.000 1.253 1005 S HN 0.296 nan 8.310 nan 0.000 0.489 1006 Q N 2.213 122.028 119.800 0.025 0.000 2.835 1006 Q HA 0.309 4.649 4.340 0.000 0.000 0.235 1006 Q C 0.868 176.774 176.000 -0.156 0.000 1.313 1006 Q CA -0.150 55.630 55.803 -0.039 0.000 1.053 1006 Q CB 0.038 28.768 28.738 -0.012 0.000 1.443 1006 Q HN 0.673 nan 8.270 nan 0.000 0.576 1007 I N -0.083 120.355 120.570 -0.220 0.000 2.361 1007 I HA -0.211 3.959 4.170 0.000 0.000 0.251 1007 I C 2.089 178.079 176.117 -0.212 0.000 1.133 1007 I CA 1.044 62.122 61.300 -0.371 0.000 1.413 1007 I CB -0.215 37.614 38.000 -0.285 0.000 1.073 1007 I HN 0.625 nan 8.210 nan 0.000 0.424 1008 G N 0.764 109.498 108.800 -0.110 0.000 2.433 1008 G HA2 -0.347 3.613 3.960 0.000 0.000 0.216 1008 G HA3 -0.347 3.613 3.960 0.000 0.000 0.216 1008 G C 1.282 176.159 174.900 -0.039 0.000 1.186 1008 G CA 1.311 46.377 45.100 -0.057 0.000 0.779 1008 G HN 0.362 nan 8.290 nan 0.000 0.543 1009 D N 0.649 121.027 120.400 -0.037 0.000 2.123 1009 D HA -0.007 4.634 4.640 0.000 0.000 0.196 1009 D C 2.675 178.987 176.300 0.019 0.000 0.992 1009 D CA 1.551 55.553 54.000 0.004 0.000 0.833 1009 D CB -0.330 40.471 40.800 0.002 0.000 0.954 1009 D HN 0.255 nan 8.370 nan 0.000 0.455 1010 A N 0.025 122.799 122.820 -0.076 0.000 1.858 1010 A HA -0.096 4.224 4.320 0.000 0.000 0.216 1010 A C 2.155 179.755 177.584 0.026 0.000 1.190 1010 A CA 1.435 53.425 52.037 -0.078 0.000 0.617 1010 A CB -1.029 17.761 19.000 -0.350 0.000 0.827 1010 A HN 0.379 nan 8.150 nan 0.000 0.443 1011 L N 0.314 121.523 121.223 -0.025 0.000 2.083 1011 L HA -0.036 4.304 4.340 0.000 0.000 0.209 1011 L C 2.339 179.262 176.870 0.089 0.000 1.083 1011 L CA 2.300 57.161 54.840 0.036 0.000 0.752 1011 L CB -1.113 40.946 42.059 -0.002 0.000 0.899 1011 L HN 0.310 nan 8.230 nan 0.000 0.433 1012 G N -1.234 107.614 108.800 0.080 0.000 2.418 1012 G HA2 -0.353 3.607 3.960 0.000 0.000 0.217 1012 G HA3 -0.353 3.607 3.960 0.000 0.000 0.217 1012 G C 1.564 176.544 174.900 0.133 0.000 1.158 1012 G CA 0.848 46.001 45.100 0.088 0.000 0.771 1012 G HN 0.464 nan 8.290 nan 0.000 0.545 1013 F N 2.427 122.390 119.950 0.021 0.000 2.134 1013 F HA 0.056 4.583 4.527 0.000 0.000 0.299 1013 F C 2.786 178.634 175.800 0.080 0.000 1.097 1013 F CA 1.317 59.334 58.000 0.028 0.000 1.264 1013 F CB -0.310 38.686 39.000 -0.007 0.000 1.001 1013 F HN 0.228 nan 8.300 nan 0.000 0.479 1014 A N -0.152 122.906 122.820 0.398 0.000 1.877 1014 A HA -0.135 4.185 4.320 0.000 0.000 0.216 1014 A C 2.322 180.061 177.584 0.259 0.000 1.186 1014 A CA 2.007 54.254 52.037 0.350 0.000 0.620 1014 A CB -1.415 17.744 19.000 0.264 0.000 0.822 1014 A HN 0.259 nan 8.150 nan 0.000 0.443 1015 V N 0.291 120.308 119.914 0.170 0.000 2.287 1015 V HA -0.317 3.804 4.120 0.000 0.000 0.248 1015 V C 2.662 178.818 176.094 0.103 0.000 1.053 1015 V CA 2.377 64.750 62.300 0.122 0.000 1.027 1015 V CB -0.874 30.995 31.823 0.077 0.000 0.646 1015 V HN 0.531 nan 8.190 nan 0.000 0.447 1016 R N -1.450 119.085 120.500 0.059 0.000 2.096 1016 R HA -0.172 4.168 4.340 0.000 0.000 0.235 1016 R C 2.324 178.674 176.300 0.082 0.000 1.127 1016 R CA 1.716 57.824 56.100 0.013 0.000 0.968 1016 R CB -0.465 29.778 30.300 -0.094 0.000 0.861 1016 R HN 0.564 nan 8.270 nan 0.000 0.440 1017 Y N 1.316 121.585 120.300 -0.053 0.000 2.293 1017 Y HA -0.060 4.490 4.550 0.000 0.000 0.291 1017 Y C 1.843 177.974 175.900 0.385 0.000 1.137 1017 Y CA 0.980 59.142 58.100 0.103 0.000 1.202 1017 Y CB -0.176 38.328 38.460 0.075 0.000 0.990 1017 Y HN -0.061 nan 8.280 nan 0.000 0.537 1018 L N -0.467 120.949 121.223 0.322 0.000 2.376 1018 L HA -0.093 4.247 4.340 0.000 0.000 0.219 1018 L C 1.513 178.383 176.870 0.000 0.000 1.133 1018 L CA 1.652 56.613 54.840 0.202 0.000 0.816 1018 L CB -0.339 41.847 42.059 0.212 0.000 0.933 1018 L HN 0.325 nan 8.230 nan 0.000 0.449 1019 T N -5.842 108.730 114.554 0.030 0.000 3.182 1019 T HA 0.115 4.465 4.350 0.000 0.000 0.277 1019 T C 0.526 175.223 174.700 -0.004 0.000 1.013 1019 T CA -0.273 61.820 62.100 -0.013 0.000 0.900 1019 T CB 0.337 69.209 68.868 0.008 0.000 1.098 1019 T HN 0.001 nan 8.240 nan 0.000 0.543 1020 S N 1.488 117.199 115.700 0.018 0.000 2.466 1020 S HA 0.339 4.809 4.470 0.000 0.000 0.313 1020 S C 0.052 174.665 174.600 0.022 0.000 1.078 1020 S CA -0.647 57.603 58.200 0.084 0.000 1.115 1020 S CB 0.432 63.771 63.200 0.232 0.000 1.006 1020 S HN 0.608 nan 8.310 nan 0.000 0.487 1024 G N 0.244 109.107 108.800 0.104 0.000 2.278 1024 G HA2 -0.101 3.859 3.960 0.000 0.000 0.210 1024 G HA3 -0.101 3.859 3.960 0.000 0.000 0.210 1024 G C 0.639 175.259 174.900 -0.466 0.000 1.000 1024 G CA -0.138 44.962 45.100 -0.000 0.000 0.635 1024 G HN 0.708 nan 8.290 nan 0.000 0.495 1025 A N 0.585 122.968 122.820 -0.730 0.000 2.445 1025 A HA 0.681 5.001 4.320 0.000 0.000 0.242 1025 A C 0.651 177.928 177.584 -0.512 0.000 1.075 1025 A CA 0.377 51.823 52.037 -0.985 0.000 0.777 1025 A CB 0.205 18.802 19.000 -0.672 0.000 1.013 1025 A HN 0.512 nan 8.150 nan 0.000 0.493 1026 R N 2.145 122.363 120.500 -0.469 0.000 2.312 1026 R HA 0.374 4.714 4.340 0.000 0.000 0.311 1026 R C -2.485 173.700 176.300 -0.192 0.000 1.004 1026 R CA -1.684 54.255 56.100 -0.268 0.000 0.902 1026 R CB 1.048 31.212 30.300 -0.226 0.000 1.073 1026 R HN 0.576 nan 8.270 nan 0.000 0.457 1027 P HA -0.022 nan 4.420 nan 0.000 0.271 1027 P C 0.458 177.708 177.300 -0.084 0.000 1.216 1027 P CA 0.397 63.438 63.100 -0.097 0.000 0.776 1027 P CB 1.037 32.693 31.700 -0.074 0.000 0.881 1028 G N 1.436 110.195 108.800 -0.068 0.000 2.189 1028 G HA2 -0.225 3.735 3.960 0.000 0.000 0.267 1028 G HA3 -0.225 3.735 3.960 0.000 0.000 0.267 1028 G C 0.419 175.284 174.900 -0.057 0.000 0.975 1028 G CA 0.266 45.333 45.100 -0.054 0.000 0.644 1028 G HN 0.918 nan 8.290 nan 0.000 0.537 1029 A N 0.129 122.901 122.820 -0.079 0.000 2.322 1029 A HA 0.781 5.101 4.320 0.000 0.000 0.269 1029 A C 0.883 178.435 177.584 -0.054 0.000 1.094 1029 A CA 0.763 52.755 52.037 -0.075 0.000 0.807 1029 A CB 0.625 19.555 19.000 -0.118 0.000 1.047 1029 A HN 0.992 nan 8.150 nan 0.000 0.487 1030 S N 1.146 116.829 115.700 -0.028 0.000 2.579 1030 S HA 0.302 4.772 4.470 0.000 0.000 0.275 1030 S C -0.039 174.567 174.600 0.009 0.000 1.345 1030 S CA -0.172 58.028 58.200 0.000 0.000 1.031 1030 S CB 0.251 63.464 63.200 0.021 0.000 0.892 1030 S HN 0.557 nan 8.310 nan 0.000 0.529 1031 K N 1.070 121.492 120.400 0.037 0.000 2.378 1031 K HA 0.804 5.125 4.320 0.000 0.000 0.252 1031 K C -0.756 175.920 176.600 0.126 0.000 0.931 1031 K CA -0.653 55.674 56.287 0.067 0.000 0.794 1031 K CB 2.038 34.565 32.500 0.046 0.000 1.181 1031 K HN 0.645 nan 8.250 nan 0.000 0.425 1032 A N 0.911 123.841 122.820 0.182 0.000 2.594 1032 A HA 0.686 5.006 4.320 0.000 0.000 0.295 1032 A C -1.627 176.112 177.584 0.258 0.000 1.071 1032 A CA -0.775 51.413 52.037 0.251 0.000 0.685 1032 A CB 2.009 21.210 19.000 0.336 0.000 1.285 1032 A HN 0.394 nan 8.150 nan 0.000 0.405 1033 V N 2.058 122.138 119.914 0.277 0.000 2.612 1033 V HA 0.601 4.721 4.120 0.000 0.000 0.301 1033 V C -1.375 174.892 176.094 0.288 0.000 1.059 1033 V CA -0.407 62.035 62.300 0.236 0.000 0.886 1033 V CB 1.716 33.652 31.823 0.189 0.000 1.007 1033 V HN 0.938 nan 8.190 nan 0.000 0.426 1034 V N 8.399 128.454 119.914 0.236 0.000 2.364 1034 V HA 0.500 4.621 4.120 0.000 0.000 0.272 1034 V C 0.100 176.304 176.094 0.185 0.000 1.036 1034 V CA -0.289 62.178 62.300 0.278 0.000 0.880 1034 V CB 1.397 33.381 31.823 0.270 0.000 0.991 1034 V HN 0.771 nan 8.190 nan 0.000 0.460 1035 I N 5.888 126.555 120.570 0.162 0.000 2.378 1035 I HA 0.470 4.641 4.170 0.000 0.000 0.291 1035 I C -1.111 175.042 176.117 0.061 0.000 0.992 1035 I CA -0.781 60.596 61.300 0.128 0.000 1.154 1035 I CB 1.453 39.523 38.000 0.117 0.000 1.315 1035 I HN 0.380 nan 8.210 nan 0.000 0.448 1036 L N 8.230 129.482 121.223 0.048 0.000 2.292 1036 L HA 0.490 4.830 4.340 0.000 0.000 0.284 1036 L C -0.474 176.417 176.870 0.034 0.000 1.065 1036 L CA -0.329 54.466 54.840 -0.076 0.000 0.806 1036 L CB 1.465 43.411 42.059 -0.189 0.000 1.175 1036 L HN 0.303 nan 8.230 nan 0.000 0.431 1037 V N 1.863 121.746 119.914 -0.052 0.000 2.569 1037 V HA 0.426 4.546 4.120 0.000 0.000 0.301 1037 V C 0.465 176.566 176.094 0.013 0.000 1.044 1037 V CA -0.250 62.074 62.300 0.039 0.000 0.874 1037 V CB 1.559 33.380 31.823 -0.003 0.000 1.002 1037 V HN 0.883 nan 8.190 nan 0.000 0.424 1038 T N -1.383 113.231 114.554 0.101 0.000 3.003 1038 T HA 0.281 4.631 4.350 0.000 0.000 0.261 1038 T C 0.046 174.893 174.700 0.245 0.000 1.003 1038 T CA 0.185 62.381 62.100 0.160 0.000 0.917 1038 T CB 0.433 69.338 68.868 0.061 0.000 1.084 1038 T HN 0.542 nan 8.240 nan 0.000 0.522 1039 D N 0.942 121.489 120.400 0.245 0.000 2.592 1039 D HA 0.475 5.115 4.640 0.000 0.000 0.263 1039 D C -0.627 175.784 176.300 0.185 0.000 1.132 1039 D CA -0.612 53.513 54.000 0.208 0.000 0.996 1039 D CB 2.442 43.362 40.800 0.200 0.000 1.442 1039 D HN 0.162 nan 8.370 nan 0.000 0.486 1040 V N -0.146 119.846 119.914 0.131 0.000 2.614 1040 V HA 0.480 4.600 4.120 0.000 0.000 0.291 1040 V C 0.407 176.551 176.094 0.084 0.000 1.049 1040 V CA -0.537 61.824 62.300 0.102 0.000 1.038 1040 V CB 1.102 32.964 31.823 0.065 0.000 0.980 1040 V HN 0.444 nan 8.190 nan 0.000 0.481 1041 S N 2.870 118.607 115.700 0.062 0.000 2.510 1041 S HA 0.172 4.643 4.470 0.000 0.000 0.279 1041 S C 0.773 175.388 174.600 0.025 0.000 1.284 1041 S CA 0.189 58.407 58.200 0.031 0.000 1.059 1041 S CB 1.219 64.418 63.200 -0.001 0.000 0.901 1041 S HN 1.152 nan 8.310 nan 0.000 0.491 1042 V N 3.917 123.845 119.914 0.023 0.000 2.719 1042 V HA 0.055 4.175 4.120 0.000 0.000 0.252 1042 V C 0.449 176.548 176.094 0.008 0.000 1.065 1042 V CA 1.852 64.163 62.300 0.018 0.000 1.086 1042 V CB -0.454 31.381 31.823 0.021 0.000 0.700 1042 V HN 0.978 nan 8.190 nan 0.000 0.467 1043 D N -0.669 119.731 120.400 -0.000 0.000 2.326 1043 D HA 0.303 4.943 4.640 0.000 0.000 0.248 1043 D C -0.065 176.232 176.300 -0.006 0.000 1.001 1043 D CA -0.381 53.617 54.000 -0.003 0.000 0.961 1043 D CB 1.355 42.151 40.800 -0.007 0.000 1.183 1043 D HN 0.051 nan 8.370 nan 0.000 0.502 1044 S N -1.009 114.689 115.700 -0.003 0.000 2.572 1044 S HA 0.217 4.687 4.470 0.000 0.000 0.279 1044 S C 1.006 175.600 174.600 -0.010 0.000 1.341 1044 S CA -0.194 58.004 58.200 -0.003 0.000 1.043 1044 S CB 0.343 63.543 63.200 -0.000 0.000 0.887 1044 S HN 0.652 nan 8.310 nan 0.000 0.516 1045 V N 1.310 121.218 119.914 -0.010 0.000 3.528 1045 V HA 0.277 4.397 4.120 0.000 0.000 0.294 1045 V C 1.226 177.314 176.094 -0.009 0.000 1.404 1045 V CA 0.332 62.623 62.300 -0.016 0.000 1.065 1045 V CB -0.198 31.612 31.823 -0.021 0.000 0.904 1045 V HN 0.767 nan 8.190 nan 0.000 0.435 1046 D N 2.434 122.832 120.400 -0.004 0.000 2.097 1046 D HA -0.144 4.496 4.640 0.000 0.000 0.195 1046 D C 2.284 178.583 176.300 -0.002 0.000 0.989 1046 D CA 2.007 56.005 54.000 -0.003 0.000 0.827 1046 D CB 0.035 40.835 40.800 -0.000 0.000 0.966 1046 D HN 0.598 nan 8.370 nan 0.000 0.456 1047 A N 1.778 124.597 122.820 -0.000 0.000 1.851 1047 A HA -0.113 4.208 4.320 0.000 0.000 0.216 1047 A C 2.442 180.028 177.584 0.004 0.000 1.195 1047 A CA 2.623 54.661 52.037 0.002 0.000 0.622 1047 A CB -0.990 18.013 19.000 0.004 0.000 0.831 1047 A HN 0.254 nan 8.150 nan 0.000 0.444 1048 A N -0.349 122.473 122.820 0.004 0.000 1.940 1048 A HA 0.090 4.410 4.320 0.000 0.000 0.219 1048 A C 2.503 180.091 177.584 0.006 0.000 1.176 1048 A CA 2.417 54.459 52.037 0.009 0.000 0.631 1048 A CB -1.070 17.933 19.000 0.006 0.000 0.814 1048 A HN 1.187 nan 8.150 nan 0.000 0.446 1049 A N -0.373 122.445 122.820 -0.002 0.000 1.933 1049 A HA -0.191 4.130 4.320 0.000 0.000 0.218 1049 A C 1.874 179.454 177.584 -0.007 0.000 1.175 1049 A CA 2.176 54.209 52.037 -0.007 0.000 0.628 1049 A CB -0.602 18.391 19.000 -0.012 0.000 0.814 1049 A HN 0.531 nan 8.150 nan 0.000 0.444 1050 D N -0.551 119.847 120.400 -0.003 0.000 2.149 1050 D HA 0.067 4.707 4.640 0.000 0.000 0.201 1050 D C 2.052 178.352 176.300 0.000 0.000 0.972 1050 D CA 1.300 55.298 54.000 -0.003 0.000 0.835 1050 D CB -0.187 40.612 40.800 -0.002 0.000 0.966 1050 D HN 0.313 nan 8.370 nan 0.000 0.476 1051 A N 0.542 123.365 122.820 0.005 0.000 1.940 1051 A HA -0.015 4.305 4.320 0.000 0.000 0.219 1051 A C 2.341 179.932 177.584 0.012 0.000 1.176 1051 A CA 2.143 54.186 52.037 0.009 0.000 0.631 1051 A CB -0.985 18.024 19.000 0.015 0.000 0.814 1051 A HN 0.302 nan 8.150 nan 0.000 0.446 1052 A N -0.197 122.630 122.820 0.012 0.000 1.877 1052 A HA -0.191 4.129 4.320 0.000 0.000 0.216 1052 A C 2.266 179.851 177.584 0.003 0.000 1.186 1052 A CA 1.801 53.846 52.037 0.014 0.000 0.620 1052 A CB -0.576 18.430 19.000 0.010 0.000 0.822 1052 A HN 0.568 nan 8.150 nan 0.000 0.443 1053 R N 0.387 120.883 120.500 -0.007 0.000 2.096 1053 R HA -0.174 4.166 4.340 0.000 0.000 0.240 1053 R C 2.349 178.645 176.300 -0.006 0.000 1.139 1053 R CA 2.350 58.443 56.100 -0.012 0.000 0.952 1053 R CB -0.400 29.891 30.300 -0.014 0.000 0.854 1053 R HN 0.637 nan 8.270 nan 0.000 0.436 1054 S N 0.039 115.738 115.700 -0.002 0.000 2.447 1054 S HA -0.005 4.466 4.470 0.000 0.000 0.233 1054 S C 1.263 175.864 174.600 0.001 0.000 1.006 1054 S CA 0.796 58.995 58.200 -0.001 0.000 0.957 1054 S CB -0.099 63.101 63.200 0.000 0.000 0.773 1054 S HN 0.381 nan 8.310 nan 0.000 0.507 1055 N N 1.431 120.134 118.700 0.004 0.000 2.322 1055 N HA 0.181 4.921 4.740 0.000 0.000 0.194 1055 N C -0.354 175.159 175.510 0.006 0.000 1.126 1055 N CA 0.000 53.054 53.050 0.006 0.000 0.845 1055 N CB -0.001 38.495 38.487 0.014 0.000 0.976 1055 N HN 0.410 nan 8.380 nan 0.000 0.475 1056 R N -0.556 119.946 120.500 0.003 0.000 3.651 1056 R HA -0.114 4.227 4.340 0.000 0.000 0.292 1056 R C -0.776 175.531 176.300 0.012 0.000 1.161 1056 R CA 0.243 56.344 56.100 0.003 0.000 0.787 1056 R CB -2.374 27.926 30.300 0.001 0.000 1.249 1056 R HN -0.065 nan 8.270 nan 0.000 0.476 1057 V N 1.619 121.543 119.914 0.016 0.000 2.348 1057 V HA 0.146 4.266 4.120 0.000 0.000 0.270 1057 V C 0.916 177.013 176.094 0.004 0.000 1.037 1057 V CA -0.088 62.233 62.300 0.035 0.000 0.872 1057 V CB 1.745 33.601 31.823 0.055 0.000 1.002 1057 V HN 0.101 nan 8.190 nan 0.000 0.464 1058 T N 5.337 119.893 114.554 0.003 0.000 2.761 1058 T HA 0.363 4.713 4.350 0.000 0.000 0.296 1058 T C 0.016 174.611 174.700 -0.175 0.000 0.934 1058 T CA -0.142 61.886 62.100 -0.119 0.000 1.091 1058 T CB 0.940 69.752 68.868 -0.093 0.000 0.896 1058 T HN 0.366 nan 8.240 nan 0.000 0.515 1059 V N 4.780 124.525 119.914 -0.282 0.000 2.394 1059 V HA 0.444 4.564 4.120 0.000 0.000 0.282 1059 V C -0.554 175.319 176.094 -0.367 0.000 1.031 1059 V CA -0.770 61.424 62.300 -0.178 0.000 0.881 1059 V CB 0.737 32.516 31.823 -0.073 0.000 0.982 1059 V HN 0.788 nan 8.190 nan 0.000 0.451 1060 F N 5.833 125.837 119.950 0.090 0.000 2.359 1060 F HA 0.462 4.990 4.527 0.000 0.000 0.370 1060 F C -2.384 173.464 175.800 0.081 0.000 1.077 1060 F CA -2.515 55.556 58.000 0.118 0.000 1.136 1060 F CB 1.331 40.461 39.000 0.216 0.000 1.387 1060 F HN 0.326 nan 8.300 nan 0.000 0.468 1061 P HA 0.245 nan 4.420 nan 0.000 0.280 1061 P C -0.324 176.963 177.300 -0.023 0.000 1.244 1061 P CA -0.035 63.084 63.100 0.032 0.000 0.784 1061 P CB 1.097 32.782 31.700 -0.025 0.000 0.913 1062 I N 2.845 123.351 120.570 -0.107 0.000 2.405 1062 I HA 0.321 4.491 4.170 0.000 0.000 0.280 1062 I C 0.801 176.722 176.117 -0.328 0.000 1.027 1062 I CA -0.526 60.643 61.300 -0.219 0.000 1.161 1062 I CB 1.521 39.338 38.000 -0.305 0.000 1.300 1062 I HN 0.363 nan 8.210 nan 0.000 0.463 1063 G N 7.502 116.018 108.800 -0.474 0.000 2.355 1063 G HA2 0.617 4.577 3.960 0.000 0.000 0.276 1063 G HA3 0.617 4.577 3.960 0.000 0.000 0.276 1063 G C -0.480 174.170 174.900 -0.417 0.000 1.198 1063 G CA -0.262 44.304 45.100 -0.890 0.000 0.876 1063 G HN 0.542 nan 8.290 nan 0.000 0.478 1064 I N 2.380 122.847 120.570 -0.172 0.000 2.418 1064 I HA 0.605 4.775 4.170 0.000 0.000 0.287 1064 I C 0.847 177.073 176.117 0.182 0.000 1.008 1064 I CA 0.019 61.298 61.300 -0.034 0.000 1.104 1064 I CB 1.574 39.463 38.000 -0.185 0.000 1.264 1064 I HN 0.947 nan 8.210 nan 0.000 0.438 1065 G N 5.820 114.714 108.800 0.157 0.000 2.481 1065 G HA2 -0.235 3.725 3.960 0.000 0.000 0.230 1065 G HA3 -0.235 3.725 3.960 0.000 0.000 0.230 1065 G C -0.378 174.574 174.900 0.086 0.000 1.210 1065 G CA 0.334 45.519 45.100 0.141 0.000 0.936 1065 G HN 0.912 nan 8.290 nan 0.000 0.583 1066 D N -1.768 118.625 120.400 -0.011 0.000 2.712 1066 D HA 0.359 4.999 4.640 0.000 0.000 0.300 1066 D C 1.298 177.476 176.300 -0.203 0.000 1.521 1066 D CA -0.250 53.636 54.000 -0.190 0.000 0.790 1066 D CB 0.288 41.027 40.800 -0.100 0.000 1.155 1066 D HN 0.385 nan 8.370 nan 0.000 0.456 1067 R N 0.014 120.441 120.500 -0.122 0.000 2.335 1067 R HA 0.152 4.492 4.340 0.000 0.000 0.210 1067 R C -0.040 176.241 176.300 -0.032 0.000 0.892 1067 R CA -0.017 56.056 56.100 -0.045 0.000 1.048 1067 R CB -0.040 30.296 30.300 0.061 0.000 1.067 1067 R HN 0.391 nan 8.270 nan 0.000 0.524 1068 Y N 0.290 120.614 120.300 0.039 0.000 2.298 1068 Y HA 0.380 4.930 4.550 0.000 0.000 0.329 1068 Y C 0.035 175.950 175.900 0.024 0.000 1.293 1068 Y CA -1.829 56.292 58.100 0.035 0.000 1.388 1068 Y CB 0.326 38.804 38.460 0.030 0.000 1.309 1068 Y HN -0.255 nan 8.280 nan 0.000 0.544 1069 D N 1.451 122.003 120.400 0.252 0.000 2.396 1069 D HA 0.300 4.940 4.640 0.000 0.000 0.225 1069 D C 0.786 177.243 176.300 0.261 0.000 1.121 1069 D CA -0.066 54.026 54.000 0.154 0.000 0.853 1069 D CB 1.280 42.136 40.800 0.094 0.000 1.043 1069 D HN 0.852 nan 8.370 nan 0.000 0.500 1070 A N 3.934 126.909 122.820 0.258 0.000 2.032 1070 A HA -0.117 4.203 4.320 0.000 0.000 0.221 1070 A C 2.064 179.725 177.584 0.128 0.000 1.165 1070 A CA 1.995 54.186 52.037 0.257 0.000 0.645 1070 A CB -0.422 18.695 19.000 0.195 0.000 0.807 1070 A HN 0.648 nan 8.150 nan 0.000 0.453 1071 A N -0.665 122.209 122.820 0.091 0.000 1.873 1071 A HA -0.183 4.138 4.320 0.000 0.000 0.215 1071 A C 2.106 179.718 177.584 0.048 0.000 1.186 1071 A CA 1.489 53.559 52.037 0.055 0.000 0.616 1071 A CB -0.566 18.458 19.000 0.040 0.000 0.823 1071 A HN 0.646 nan 8.150 nan 0.000 0.442 1072 Q N -0.186 119.648 119.800 0.057 0.000 2.135 1072 Q HA -0.121 4.219 4.340 0.000 0.000 0.204 1072 Q C 2.089 178.105 176.000 0.026 0.000 0.981 1072 Q CA 1.402 57.228 55.803 0.039 0.000 0.856 1072 Q CB -0.418 28.348 28.738 0.047 0.000 0.902 1072 Q HN 0.670 nan 8.270 nan 0.000 0.425 1073 L N 0.256 121.500 121.223 0.036 0.000 2.017 1073 L HA -0.187 4.153 4.340 0.000 0.000 0.208 1073 L C 2.685 179.554 176.870 -0.003 0.000 1.073 1073 L CA 1.307 56.145 54.840 -0.005 0.000 0.745 1073 L CB -0.588 41.447 42.059 -0.040 0.000 0.894 1073 L HN 0.232 nan 8.230 nan 0.000 0.432 1074 R N 0.744 121.253 120.500 0.015 0.000 2.105 1074 R HA -0.167 4.173 4.340 0.000 0.000 0.239 1074 R C 2.238 178.537 176.300 -0.001 0.000 1.135 1074 R CA 1.431 57.537 56.100 0.010 0.000 0.967 1074 R CB -0.155 30.158 30.300 0.021 0.000 0.861 1074 R HN 0.341 nan 8.270 nan 0.000 0.442 1075 I N 0.545 121.115 120.570 0.002 0.000 2.286 1075 I HA -0.260 3.910 4.170 0.000 0.000 0.245 1075 I C 2.137 178.246 176.117 -0.015 0.000 1.104 1075 I CA 0.870 62.167 61.300 -0.005 0.000 1.397 1075 I CB -0.173 37.827 38.000 0.001 0.000 1.072 1075 I HN 0.219 nan 8.210 nan 0.000 0.417 1076 L N 0.800 122.014 121.223 -0.016 0.000 2.079 1076 L HA -0.216 4.124 4.340 0.000 0.000 0.210 1076 L C 2.652 179.497 176.870 -0.040 0.000 1.081 1076 L CA 1.383 56.208 54.840 -0.024 0.000 0.752 1076 L CB -0.629 41.416 42.059 -0.023 0.000 0.896 1076 L HN 0.243 nan 8.230 nan 0.000 0.433 1077 A N -0.455 122.336 122.820 -0.048 0.000 2.209 1077 A HA 0.223 4.543 4.320 0.000 0.000 0.212 1077 A C 1.671 179.204 177.584 -0.084 0.000 1.158 1077 A CA 0.906 52.892 52.037 -0.085 0.000 0.742 1077 A CB -0.769 18.188 19.000 -0.072 0.000 0.790 1077 A HN 0.538 nan 8.150 nan 0.000 0.472 1078 G N -0.400 108.369 108.800 -0.052 0.000 2.591 1078 G HA2 -0.346 3.615 3.960 0.000 0.000 0.298 1078 G HA3 -0.346 3.615 3.960 0.000 0.000 0.298 1078 G C -0.649 174.229 174.900 -0.037 0.000 1.195 1078 G CA 0.428 45.502 45.100 -0.042 0.000 0.989 1078 G HN 0.330 nan 8.290 nan 0.000 0.551 1079 P HA 0.072 nan 4.420 nan 0.000 0.214 1079 P C 2.292 179.575 177.300 -0.028 0.000 1.163 1079 P CA 3.078 66.161 63.100 -0.028 0.000 0.883 1079 P CB -0.400 31.283 31.700 -0.028 0.000 0.788 1080 A N -0.923 121.871 122.820 -0.044 0.000 2.070 1080 A HA 0.174 4.494 4.320 0.000 0.000 0.220 1080 A C 1.616 179.186 177.584 -0.023 0.000 1.159 1080 A CA 1.516 53.531 52.037 -0.035 0.000 0.656 1080 A CB -1.657 17.305 19.000 -0.063 0.000 0.800 1080 A HN 0.339 nan 8.150 nan 0.000 0.453 1081 G N -0.182 108.601 108.800 -0.029 0.000 2.594 1081 G HA2 -0.390 3.570 3.960 0.000 0.000 0.297 1081 G HA3 -0.390 3.570 3.960 0.000 0.000 0.297 1081 G C 0.473 175.371 174.900 -0.004 0.000 1.273 1081 G CA 0.431 45.523 45.100 -0.014 0.000 0.974 1081 G HN 0.340 nan 8.290 nan 0.000 0.552 1082 D N 0.474 120.881 120.400 0.012 0.000 2.354 1082 D HA -0.031 4.609 4.640 0.000 0.000 0.216 1082 D C 2.558 178.881 176.300 0.039 0.000 0.970 1082 D CA 1.267 55.282 54.000 0.025 0.000 0.905 1082 D CB -0.205 40.614 40.800 0.030 0.000 0.903 1082 D HN 0.260 nan 8.370 nan 0.000 0.508 1083 S N 0.592 116.313 115.700 0.035 0.000 2.419 1083 S HA -0.092 4.378 4.470 0.000 0.000 0.233 1083 S C 1.378 176.035 174.600 0.095 0.000 1.016 1083 S CA 0.707 58.941 58.200 0.057 0.000 0.974 1083 S CB 0.086 63.312 63.200 0.043 0.000 0.786 1083 S HN 0.247 nan 8.310 nan 0.000 0.492 1084 N N 0.475 119.214 118.700 0.066 0.000 2.203 1084 N HA 0.192 4.932 4.740 0.000 0.000 0.207 1084 N C -0.599 175.011 175.510 0.167 0.000 1.130 1084 N CA 0.071 53.196 53.050 0.124 0.000 0.861 1084 N CB 0.715 39.099 38.487 -0.173 0.000 1.005 1084 N HN 0.116 nan 8.380 nan 0.000 0.507 1085 V N 1.020 120.992 119.914 0.097 0.000 2.539 1085 V HA 0.422 4.542 4.120 0.000 0.000 0.292 1085 V C 0.132 176.262 176.094 0.061 0.000 1.045 1085 V CA -0.633 61.704 62.300 0.062 0.000 0.945 1085 V CB 2.183 34.016 31.823 0.017 0.000 0.993 1085 V HN -0.239 nan 8.190 nan 0.000 0.464 1086 V N 4.825 124.745 119.914 0.011 0.000 2.577 1086 V HA 0.444 4.565 4.120 0.000 0.000 0.303 1086 V C -0.326 175.705 176.094 -0.106 0.000 1.042 1086 V CA -0.952 61.330 62.300 -0.030 0.000 0.872 1086 V CB 1.937 33.726 31.823 -0.058 0.000 0.998 1086 V HN 0.835 nan 8.190 nan 0.000 0.423 1087 K N 5.684 126.045 120.400 -0.064 0.000 2.307 1087 K HA 0.690 5.010 4.320 0.000 0.000 0.263 1087 K C -1.281 175.300 176.600 -0.030 0.000 0.973 1087 K CA -0.530 55.729 56.287 -0.047 0.000 0.846 1087 K CB 2.060 34.616 32.500 0.093 0.000 1.100 1087 K HN 0.494 nan 8.250 nan 0.000 0.438 1088 L N 3.486 124.676 121.223 -0.054 0.000 2.296 1088 L HA 0.252 4.592 4.340 0.000 0.000 0.286 1088 L C 1.260 178.125 176.870 -0.008 0.000 1.023 1088 L CA -0.541 54.259 54.840 -0.067 0.000 0.812 1088 L CB 1.616 43.583 42.059 -0.154 0.000 1.223 1088 L HN 0.627 nan 8.230 nan 0.000 0.421 1089 Q N 2.533 122.325 119.800 -0.014 0.000 2.119 1089 Q HA -0.055 4.285 4.340 0.000 0.000 0.201 1089 Q C 0.142 176.127 176.000 -0.025 0.000 0.972 1089 Q CA 1.176 56.979 55.803 -0.000 0.000 0.847 1089 Q CB 0.129 28.863 28.738 -0.007 0.000 0.903 1089 Q HN 0.555 nan 8.270 nan 0.000 0.433 1090 R N -0.940 119.516 120.500 -0.074 0.000 2.771 1090 R HA 0.266 4.606 4.340 0.000 0.000 0.274 1090 R C 0.339 176.502 176.300 -0.229 0.000 0.987 1090 R CA -0.598 55.425 56.100 -0.128 0.000 0.908 1090 R CB 0.646 30.893 30.300 -0.089 0.000 1.213 1090 R HN -0.083 nan 8.270 nan 0.000 0.468 1091 I N 1.843 122.171 120.570 -0.402 0.000 2.248 1091 I HA -0.248 3.922 4.170 0.000 0.000 0.248 1091 I C 1.541 177.478 176.117 -0.300 0.000 1.107 1091 I CA 1.775 62.769 61.300 -0.510 0.000 1.373 1091 I CB -0.195 37.240 38.000 -0.943 0.000 1.055 1091 I HN 0.810 nan 8.210 nan 0.000 0.418 1092 E N 0.727 120.799 120.200 -0.214 0.000 2.147 1092 E HA -0.247 4.103 4.350 0.000 0.000 0.199 1092 E C 1.660 178.192 176.600 -0.113 0.000 1.005 1092 E CA 1.703 58.027 56.400 -0.127 0.000 0.810 1092 E CB -0.378 29.272 29.700 -0.083 0.000 0.736 1092 E HN 0.576 nan 8.360 nan 0.000 0.460 1093 D N -0.494 119.827 120.400 -0.131 0.000 2.363 1093 D HA -0.058 4.582 4.640 0.000 0.000 0.226 1093 D C 1.707 177.918 176.300 -0.148 0.000 1.020 1093 D CA 0.095 54.025 54.000 -0.117 0.000 0.892 1093 D CB 0.096 40.831 40.800 -0.109 0.000 0.900 1093 D HN 0.127 nan 8.370 nan 0.000 0.531 1094 L N 1.623 122.730 121.223 -0.192 0.000 1.988 1094 L HA -0.020 4.320 4.340 0.000 0.000 0.207 1094 L C -0.862 175.960 176.870 -0.079 0.000 1.071 1094 L CA 1.967 56.654 54.840 -0.255 0.000 0.744 1094 L CB -1.360 40.485 42.059 -0.357 0.000 0.893 1094 L HN -0.107 nan 8.230 nan 0.000 0.433 1095 P HA -0.071 nan 4.420 nan 0.000 0.216 1095 P C 0.632 177.974 177.300 0.069 0.000 1.153 1095 P CA 1.132 64.304 63.100 0.120 0.000 0.848 1095 P CB -0.286 31.447 31.700 0.056 0.000 0.787 1099 T N 0.443 115.017 114.554 0.033 0.000 2.652 1099 T HA -0.204 4.146 4.350 0.000 0.000 0.267 1099 T C 1.706 176.404 174.700 -0.003 0.000 1.039 1099 T CA 2.207 64.311 62.100 0.006 0.000 1.153 1099 T CB -0.369 68.502 68.868 0.005 0.000 0.863 1099 T HN 0.297 nan 8.240 nan 0.000 0.428 1100 L N 2.368 123.590 121.223 -0.002 0.000 1.924 1100 L HA 0.252 4.592 4.340 0.000 0.000 0.234 1100 L C 1.624 178.484 176.870 -0.016 0.000 1.090 1100 L CA 2.287 57.121 54.840 -0.009 0.000 0.816 1100 L CB -1.291 40.762 42.059 -0.010 0.000 0.901 1100 L HN 0.519 nan 8.230 nan 0.000 0.433 1101 G N -2.019 106.769 108.800 -0.020 0.000 2.606 1101 G HA2 0.212 4.173 3.960 0.000 0.000 0.262 1101 G HA3 0.212 4.173 3.960 0.000 0.000 0.262 1101 G C 0.014 174.872 174.900 -0.070 0.000 1.394 1101 G CA -0.040 45.033 45.100 -0.045 0.000 1.044 1101 G HN 0.512 nan 8.290 nan 0.000 0.553 1102 N N -0.554 118.049 118.700 -0.161 0.000 2.194 1102 N HA 0.016 4.756 4.740 0.000 0.000 0.231 1102 N C 1.949 177.165 175.510 -0.490 0.000 1.247 1102 N CA 0.523 53.408 53.050 -0.275 0.000 0.884 1102 N CB 0.996 39.309 38.487 -0.289 0.000 1.146 1102 N HN 0.436 nan 8.380 nan 0.000 0.516 1103 S N 0.104 115.634 115.700 -0.285 0.000 2.399 1103 S HA -0.130 4.341 4.470 0.000 0.000 0.231 1103 S C 1.700 176.270 174.600 -0.050 0.000 1.022 1103 S CA 0.524 58.607 58.200 -0.196 0.000 0.983 1103 S CB -0.474 62.696 63.200 -0.049 0.000 0.803 1103 S HN 0.319 nan 8.310 nan 0.000 0.480 1104 F N 2.161 122.035 119.950 -0.127 0.000 2.234 1104 F HA 0.296 4.823 4.527 0.000 0.000 0.296 1104 F C 1.799 177.543 175.800 -0.094 0.000 1.089 1104 F CA 0.434 58.392 58.000 -0.071 0.000 1.343 1104 F CB -0.371 38.620 39.000 -0.014 0.000 1.040 1104 F HN 0.135 nan 8.300 nan 0.000 0.498 1105 L N -0.506 120.533 121.223 -0.306 0.000 2.093 1105 L HA -0.216 4.124 4.340 0.000 0.000 0.208 1105 L C 2.410 179.171 176.870 -0.181 0.000 1.085 1105 L CA 1.425 56.042 54.840 -0.371 0.000 0.755 1105 L CB -0.981 40.936 42.059 -0.237 0.000 0.904 1105 L HN 0.222 nan 8.230 nan 0.000 0.435 1106 H N -0.426 118.534 119.070 -0.183 0.000 2.489 1106 H HA -0.110 4.446 4.556 0.000 0.000 0.293 1106 H C 1.861 177.118 175.328 -0.118 0.000 1.066 1106 H CA 0.250 56.227 56.048 -0.119 0.000 1.305 1106 H CB 0.273 30.001 29.762 -0.057 0.000 1.386 1106 H HN 0.168 nan 8.280 nan 0.000 0.551 1107 K N 0.611 120.968 120.400 -0.072 0.000 2.211 1107 K HA -0.085 4.235 4.320 0.000 0.000 0.203 1107 K C 1.819 178.351 176.600 -0.114 0.000 1.050 1107 K CA 0.574 56.819 56.287 -0.070 0.000 0.945 1107 K CB -0.023 32.387 32.500 -0.151 0.000 0.732 1107 K HN 0.226 nan 8.250 nan 0.000 0.451 1108 L N -0.255 120.785 121.223 -0.305 0.000 2.270 1108 L HA -0.057 4.283 4.340 0.000 0.000 0.210 1108 L C 1.190 178.054 176.870 -0.009 0.000 1.104 1108 L CA 0.513 55.239 54.840 -0.191 0.000 0.804 1108 L CB -0.072 41.821 42.059 -0.277 0.000 0.937 1108 L HN 0.228 nan 8.230 nan 0.000 0.450 1109 c N -6.349 112.233 118.600 -0.029 0.000 3.284 1109 c HA 0.732 5.302 4.570 0.000 0.000 0.348 1109 c C 0.380 174.445 174.090 -0.041 0.000 1.448 1109 c CA -1.054 55.267 56.329 -0.014 0.000 1.223 1109 c CB 0.988 43.485 42.510 -0.022 0.000 1.588 1109 c HN 0.214 nan 8.230 nan 0.000 0.451 1110 S N 0.000 115.671 115.700 -0.048 0.000 2.498 1110 S HA 0.000 4.470 4.470 0.000 0.000 0.327 1110 S CA 0.000 58.153 58.200 -0.079 0.000 1.107 1110 S CB 0.000 63.116 63.200 -0.140 0.000 0.593 1110 S HN 0.000 nan 8.310 nan 0.000 0.517