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_B 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 0.000 177.299 177.300 -0.002 0.000 1.155 921 P CA 0.000 63.111 63.100 0.019 0.000 0.800 921 P CB 0.000 31.714 31.700 0.023 0.000 0.726 922 D N -0.033 120.362 120.400 -0.008 0.000 2.383 922 D HA 0.060 4.708 4.640 0.013 0.000 0.252 922 D C 0.940 177.219 176.300 -0.036 0.000 1.166 922 D CA -0.201 53.787 54.000 -0.019 0.000 0.879 922 D CB 1.093 41.884 40.800 -0.015 0.000 1.164 922 D HN 0.424 nan 8.370 nan 0.000 0.462 923 c N 2.575 121.141 118.600 -0.056 0.000 2.437 923 c HA -0.053 4.525 4.570 0.013 0.000 0.283 923 c C 1.785 175.834 174.090 -0.069 0.000 1.424 923 c CA 1.189 57.466 56.329 -0.087 0.000 1.782 923 c CB -1.191 41.236 42.510 -0.138 0.000 1.833 923 c HN 0.657 nan 8.230 nan 0.000 0.532 924 S N -0.886 114.785 115.700 -0.048 0.000 2.561 924 S HA 0.320 4.798 4.470 0.013 0.000 0.245 924 S C -0.141 174.440 174.600 -0.030 0.000 1.001 924 S CA -0.293 57.883 58.200 -0.039 0.000 1.002 924 S CB -0.064 63.117 63.200 -0.032 0.000 0.805 924 S HN 0.558 nan 8.310 nan 0.000 0.458 925 Q N 1.240 121.022 119.800 -0.030 0.000 2.416 925 Q HA 0.527 4.875 4.340 0.013 0.000 0.279 925 Q C -3.089 172.895 176.000 -0.027 0.000 1.101 925 Q CA -2.461 53.326 55.803 -0.026 0.000 0.830 925 Q CB 0.796 29.520 28.738 -0.022 0.000 1.402 925 Q HN 0.039 nan 8.270 nan 0.000 0.445 926 P HA 0.033 nan 4.420 nan 0.000 0.261 926 P C -0.918 176.361 177.300 -0.034 0.000 1.183 926 P CA 0.207 63.283 63.100 -0.039 0.000 0.761 926 P CB 0.220 31.890 31.700 -0.051 0.000 0.785 927 L N 4.120 125.327 121.223 -0.027 0.000 2.476 927 L HA 0.446 4.794 4.340 0.013 0.000 0.269 927 L C -1.363 175.510 176.870 0.005 0.000 0.965 927 L CA -0.286 54.552 54.840 -0.003 0.000 0.845 927 L CB 1.738 43.810 42.059 0.022 0.000 1.259 927 L HN 0.115 nan 8.230 nan 0.000 0.403 928 D N 4.192 124.577 120.400 -0.026 0.000 2.274 928 D HA 0.456 5.103 4.640 0.013 0.000 0.239 928 D C -0.872 175.551 176.300 0.205 0.000 1.104 928 D CA 0.185 54.158 54.000 -0.046 0.000 0.840 928 D CB 2.521 43.079 40.800 -0.403 0.000 1.100 928 D HN 0.328 nan 8.370 nan 0.000 0.477 929 V N 3.957 124.100 119.914 0.382 0.000 2.709 929 V HA 0.502 4.630 4.120 0.013 0.000 0.308 929 V C -0.916 175.376 176.094 0.330 0.000 1.062 929 V CA -0.650 61.852 62.300 0.337 0.000 0.901 929 V CB 1.799 33.783 31.823 0.268 0.000 1.003 929 V HN 0.410 nan 8.190 nan 0.000 0.425 930 I N 6.802 127.513 120.570 0.235 0.000 2.404 930 I HA 0.436 4.613 4.170 0.013 0.000 0.293 930 I C -0.673 175.454 176.117 0.017 0.000 0.992 930 I CA -0.661 60.698 61.300 0.099 0.000 1.149 930 I CB 1.870 39.970 38.000 0.166 0.000 1.315 930 I HN 0.412 nan 8.210 nan 0.000 0.446 931 L N 7.009 128.191 121.223 -0.068 0.000 2.277 931 L HA 0.338 4.686 4.340 0.013 0.000 0.284 931 L C -0.620 176.257 176.870 0.012 0.000 1.028 931 L CA -0.627 54.170 54.840 -0.073 0.000 0.835 931 L CB 1.250 43.190 42.059 -0.198 0.000 1.215 931 L HN 0.397 nan 8.230 nan 0.000 0.425 932 L N 5.891 127.161 121.223 0.078 0.000 2.315 932 L HA 0.388 4.736 4.340 0.013 0.000 0.278 932 L C -0.135 176.804 176.870 0.116 0.000 1.088 932 L CA 0.014 54.924 54.840 0.117 0.000 0.899 932 L CB 0.251 42.421 42.059 0.184 0.000 1.277 932 L HN 0.395 nan 8.230 nan 0.000 0.431 933 L N 2.663 123.909 121.223 0.039 0.000 2.452 933 L HA 0.226 4.573 4.340 0.013 0.000 0.267 933 L C 0.405 177.155 176.870 -0.200 0.000 1.188 933 L CA -0.400 54.425 54.840 -0.025 0.000 0.821 933 L CB 0.376 42.433 42.059 -0.004 0.000 1.102 933 L HN 0.489 nan 8.230 nan 0.000 0.470 934 D N 1.582 121.828 120.400 -0.257 0.000 2.336 934 D HA 0.147 4.794 4.640 0.013 0.000 0.249 934 D C 0.615 176.896 176.300 -0.031 0.000 1.213 934 D CA 0.021 53.708 54.000 -0.523 0.000 0.870 934 D CB 1.540 42.216 40.800 -0.207 0.000 1.076 934 D HN 0.683 nan 8.370 nan 0.000 0.483 935 G N 2.293 110.926 108.800 -0.278 0.000 3.502 935 G HA2 0.060 4.027 3.960 0.013 0.000 0.267 935 G HA3 0.060 4.027 3.960 0.013 0.000 0.267 935 G C 0.531 175.313 174.900 -0.197 0.000 1.090 935 G CA -0.180 44.855 45.100 -0.108 0.000 0.795 935 G HN 0.471 nan 8.290 nan 0.000 0.535 936 S N -0.452 115.184 115.700 -0.108 0.000 2.585 936 S HA 0.273 4.751 4.470 0.013 0.000 0.273 936 S C 1.283 175.564 174.600 -0.530 0.000 1.339 936 S CA 0.084 58.185 58.200 -0.165 0.000 1.028 936 S CB 1.769 65.000 63.200 0.052 0.000 0.906 936 S HN -0.007 nan 8.310 nan 0.000 0.528 937 S N 1.399 116.862 115.700 -0.395 0.000 2.522 937 S HA -0.057 4.420 4.470 0.013 0.000 0.227 937 S C 2.122 176.457 174.600 -0.442 0.000 0.986 937 S CA 0.584 58.511 58.200 -0.455 0.000 0.929 937 S CB -0.549 62.490 63.200 -0.269 0.000 0.769 937 S HN 0.949 nan 8.310 nan 0.000 0.529 938 S N 1.994 117.501 115.700 -0.322 0.000 2.399 938 S HA -0.065 4.412 4.470 0.013 0.000 0.231 938 S C 0.622 175.124 174.600 -0.163 0.000 1.022 938 S CA 0.382 58.480 58.200 -0.170 0.000 0.983 938 S CB -0.785 62.403 63.200 -0.020 0.000 0.803 938 S HN 0.548 nan 8.310 nan 0.000 0.480 939 F N 0.958 120.823 119.950 -0.142 0.000 2.411 939 F HA 0.860 5.394 4.527 0.012 0.000 0.324 939 F C -3.115 172.479 175.800 -0.343 0.000 1.086 939 F CA -3.777 54.051 58.000 -0.288 0.000 1.028 939 F CB -0.861 37.966 39.000 -0.287 0.000 1.284 939 F HN -0.241 nan 8.300 nan 0.000 0.501 940 P HA 0.197 nan 4.420 nan 0.000 0.271 940 P C 0.217 177.574 177.300 0.095 0.000 1.220 940 P CA 0.233 63.230 63.100 -0.173 0.000 0.768 940 P CB 1.133 32.670 31.700 -0.271 0.000 0.848 941 A N 3.629 126.473 122.820 0.041 0.000 1.927 941 A HA -0.257 4.071 4.320 0.013 0.000 0.220 941 A C 2.221 179.973 177.584 0.280 0.000 1.185 941 A CA 2.517 54.627 52.037 0.123 0.000 0.639 941 A CB -1.721 17.293 19.000 0.023 0.000 0.820 941 A HN 0.611 nan 8.150 nan 0.000 0.451 942 S N -1.628 114.218 115.700 0.244 0.000 2.419 942 S HA -0.238 4.240 4.470 0.013 0.000 0.235 942 S C 1.802 176.612 174.600 0.351 0.000 1.019 942 S CA 1.555 59.910 58.200 0.259 0.000 0.982 942 S CB -0.785 62.541 63.200 0.211 0.000 0.789 942 S HN 0.529 nan 8.310 nan 0.000 0.490 943 Y N 0.860 121.269 120.300 0.182 0.000 2.165 943 Y HA 0.005 4.562 4.550 0.012 0.000 0.286 943 Y C 2.133 178.074 175.900 0.068 0.000 1.155 943 Y CA 0.264 58.404 58.100 0.066 0.000 1.164 943 Y CB -1.232 37.197 38.460 -0.053 0.000 0.978 943 Y HN 0.351 nan 8.280 nan 0.000 0.513 944 F N 1.077 121.182 119.950 0.259 0.000 2.120 944 F HA -0.263 4.271 4.527 0.012 0.000 0.300 944 F C 2.213 178.057 175.800 0.074 0.000 1.095 944 F CA 2.006 60.101 58.000 0.159 0.000 1.249 944 F CB -0.523 38.611 39.000 0.222 0.000 0.995 944 F HN 0.016 nan 8.300 nan 0.000 0.480 945 D N 0.021 120.490 120.400 0.115 0.000 2.218 945 D HA -0.118 4.529 4.640 0.013 0.000 0.204 945 D C 1.129 177.389 176.300 -0.067 0.000 0.976 945 D CA 0.582 54.579 54.000 -0.004 0.000 0.853 945 D CB -0.168 40.669 40.800 0.062 0.000 0.939 945 D HN 0.256 nan 8.370 nan 0.000 0.481 949 S N 0.901 116.555 115.700 -0.076 0.000 2.383 949 S HA -0.102 4.375 4.470 0.013 0.000 0.227 949 S C 1.682 176.281 174.600 -0.003 0.000 1.026 949 S CA 1.392 59.570 58.200 -0.035 0.000 0.981 949 S CB -0.185 63.001 63.200 -0.023 0.000 0.818 949 S HN 0.338 nan 8.310 nan 0.000 0.472 950 F N 2.563 122.446 119.950 -0.111 0.000 2.102 950 F HA 0.038 4.572 4.527 0.012 0.000 0.298 950 F C 2.233 178.016 175.800 -0.028 0.000 1.105 950 F CA 1.340 59.289 58.000 -0.085 0.000 1.239 950 F CB -1.103 37.813 39.000 -0.140 0.000 0.991 950 F HN 0.233 nan 8.300 nan 0.000 0.474 951 A N 1.033 123.644 122.820 -0.348 0.000 1.883 951 A HA -0.232 4.096 4.320 0.013 0.000 0.217 951 A C 2.284 179.730 177.584 -0.229 0.000 1.186 951 A CA 2.112 53.907 52.037 -0.403 0.000 0.624 951 A CB -0.829 18.055 19.000 -0.193 0.000 0.822 951 A HN 0.514 nan 8.150 nan 0.000 0.444 952 K N -0.381 119.933 120.400 -0.143 0.000 2.147 952 K HA -0.068 4.260 4.320 0.013 0.000 0.205 952 K C 2.247 178.802 176.600 -0.074 0.000 1.049 952 K CA 1.087 57.324 56.287 -0.083 0.000 0.936 952 K CB -0.324 32.139 32.500 -0.062 0.000 0.722 952 K HN 0.464 nan 8.250 nan 0.000 0.446 953 A N 1.078 123.839 122.820 -0.099 0.000 1.930 953 A HA -0.141 4.187 4.320 0.013 0.000 0.217 953 A C 1.958 179.493 177.584 -0.082 0.000 1.175 953 A CA 0.905 52.898 52.037 -0.074 0.000 0.627 953 A CB -0.547 18.427 19.000 -0.045 0.000 0.815 953 A HN 0.310 nan 8.150 nan 0.000 0.443 954 F N 0.715 120.474 119.950 -0.318 0.000 2.084 954 F HA -0.126 4.409 4.527 0.013 0.000 0.296 954 F C 1.990 177.696 175.800 -0.157 0.000 1.111 954 F CA 1.773 59.610 58.000 -0.271 0.000 1.224 954 F CB -0.253 38.462 39.000 -0.475 0.000 0.991 954 F HN 0.163 nan 8.300 nan 0.000 0.471 955 I N -0.452 120.196 120.570 0.130 0.000 2.208 955 I HA -0.350 3.828 4.170 0.013 0.000 0.245 955 I C 2.405 178.502 176.117 -0.034 0.000 1.097 955 I CA 1.548 62.891 61.300 0.072 0.000 1.363 955 I CB -0.735 37.297 38.000 0.053 0.000 1.051 955 I HN 0.094 nan 8.210 nan 0.000 0.413 956 S N 0.329 115.999 115.700 -0.050 0.000 2.399 956 S HA -0.152 4.325 4.470 0.013 0.000 0.231 956 S C 1.804 176.354 174.600 -0.084 0.000 1.022 956 S CA 1.283 59.450 58.200 -0.055 0.000 0.983 956 S CB -0.113 63.060 63.200 -0.045 0.000 0.803 956 S HN 0.441 nan 8.310 nan 0.000 0.480 957 K N 0.615 120.930 120.400 -0.142 0.000 2.354 957 K HA 0.340 4.668 4.320 0.013 0.000 0.194 957 K C 0.565 177.025 176.600 -0.233 0.000 1.038 957 K CA -0.031 56.156 56.287 -0.166 0.000 1.052 957 K CB 0.337 32.738 32.500 -0.165 0.000 0.861 957 K HN 0.246 nan 8.250 nan 0.000 0.535 958 A N 1.921 124.564 122.820 -0.296 0.000 2.425 958 A HA 0.046 4.373 4.320 0.013 0.000 0.242 958 A C 0.041 177.533 177.584 -0.154 0.000 1.077 958 A CA -0.147 51.708 52.037 -0.303 0.000 0.781 958 A CB 0.049 18.888 19.000 -0.268 0.000 1.020 958 A HN 0.141 nan 8.150 nan 0.000 0.494 959 N N 1.658 120.278 118.700 -0.135 0.000 2.968 959 N HA 0.192 4.940 4.740 0.013 0.000 0.271 959 N C -0.447 175.038 175.510 -0.042 0.000 1.174 959 N CA -0.147 52.853 53.050 -0.083 0.000 1.096 959 N CB -0.476 37.957 38.487 -0.090 0.000 1.403 959 N HN 0.443 nan 8.380 nan 0.000 0.522 960 I N 0.688 121.244 120.570 -0.023 0.000 2.612 960 I HA 0.580 4.758 4.170 0.013 0.000 0.295 960 I C 1.320 177.442 176.117 0.009 0.000 1.011 960 I CA 0.035 61.342 61.300 0.010 0.000 1.326 960 I CB 0.574 38.590 38.000 0.027 0.000 1.427 960 I HN 0.506 nan 8.210 nan 0.000 0.537 961 G N 5.696 114.508 108.800 0.020 0.000 2.353 961 G HA2 0.033 4.001 3.960 0.013 0.000 0.424 961 G HA3 0.033 4.001 3.960 0.013 0.000 0.424 961 G C -3.209 171.695 174.900 0.007 0.000 1.320 961 G CA -1.146 43.962 45.100 0.014 0.000 0.995 961 G HN 0.345 nan 8.290 nan 0.000 0.580 962 P HA 0.221 nan 4.420 nan 0.000 0.260 962 P C 0.501 177.794 177.300 -0.011 0.000 1.172 962 P CA 0.444 63.541 63.100 -0.004 0.000 0.760 962 P CB 0.301 31.999 31.700 -0.004 0.000 0.773 963 R N -0.101 120.389 120.500 -0.017 0.000 4.000 963 R HA -0.185 4.163 4.340 0.013 0.000 0.362 963 R C 0.326 176.612 176.300 -0.024 0.000 1.183 963 R CA 0.991 57.077 56.100 -0.024 0.000 1.011 963 R CB -2.644 27.643 30.300 -0.022 0.000 1.501 963 R HN 0.479 nan 8.270 nan 0.000 0.553 964 L N -0.762 120.451 121.223 -0.017 0.000 2.695 964 L HA 0.352 4.700 4.340 0.013 0.000 0.211 964 L C 0.717 177.582 176.870 -0.008 0.000 1.839 964 L CA -0.452 54.377 54.840 -0.017 0.000 2.948 964 L CB 0.043 42.092 42.059 -0.017 0.000 2.799 964 L HN -0.180 nan 8.230 nan 0.000 0.731 965 T N 0.816 115.373 114.554 0.005 0.000 2.806 965 T HA 0.234 4.592 4.350 0.013 0.000 0.290 965 T C -0.494 174.254 174.700 0.080 0.000 0.966 965 T CA -0.166 61.958 62.100 0.040 0.000 1.060 965 T CB 1.141 70.033 68.868 0.040 0.000 0.927 965 T HN 0.236 nan 8.240 nan 0.000 0.485 966 Q N 2.812 122.680 119.800 0.115 0.000 2.322 966 Q HA 0.578 4.925 4.340 0.013 0.000 0.265 966 Q C -1.453 174.761 176.000 0.357 0.000 0.985 966 Q CA -0.653 55.267 55.803 0.195 0.000 0.849 966 Q CB 1.094 29.907 28.738 0.126 0.000 1.274 966 Q HN 0.445 nan 8.270 nan 0.000 0.449 967 V N 2.686 122.795 119.914 0.325 0.000 2.513 967 V HA 0.515 4.643 4.120 0.013 0.000 0.299 967 V C -0.382 175.817 176.094 0.175 0.000 1.035 967 V CA -0.514 61.957 62.300 0.286 0.000 0.889 967 V CB 1.706 33.659 31.823 0.218 0.000 0.988 967 V HN 0.777 nan 8.190 nan 0.000 0.440 968 S N 3.314 119.002 115.700 -0.020 0.000 2.536 968 S HA 0.829 5.307 4.470 0.013 0.000 0.298 968 S C -1.128 173.362 174.600 -0.183 0.000 1.083 968 S CA -0.479 57.536 58.200 -0.307 0.000 0.995 968 S CB 1.829 64.361 63.200 -1.114 0.000 1.058 968 S HN 0.473 nan 8.310 nan 0.000 0.488 969 V N 4.950 124.772 119.914 -0.154 0.000 2.483 969 V HA 0.608 4.736 4.120 0.013 0.000 0.297 969 V C -1.125 174.905 176.094 -0.106 0.000 1.027 969 V CA -0.590 61.643 62.300 -0.112 0.000 0.855 969 V CB 1.203 32.969 31.823 -0.094 0.000 0.995 969 V HN 0.745 nan 8.190 nan 0.000 0.424 970 L N 4.057 125.233 121.223 -0.080 0.000 2.283 970 L HA 0.783 5.130 4.340 0.013 0.000 0.259 970 L C -0.269 176.581 176.870 -0.033 0.000 1.027 970 L CA -0.435 54.353 54.840 -0.086 0.000 0.828 970 L CB 2.116 44.113 42.059 -0.102 0.000 1.380 970 L HN 0.857 nan 8.230 nan 0.000 0.425 971 Q N 0.329 120.100 119.800 -0.049 0.000 2.315 971 Q HA 0.611 4.958 4.340 0.013 0.000 0.273 971 Q C -1.807 174.166 176.000 -0.045 0.000 1.053 971 Q CA -0.934 54.854 55.803 -0.025 0.000 0.817 971 Q CB 2.100 30.872 28.738 0.057 0.000 1.326 971 Q HN 0.479 nan 8.270 nan 0.000 0.423 972 Y N 0.142 120.422 120.300 -0.033 0.000 2.457 972 Y HA 0.965 5.522 4.550 0.012 0.000 0.333 972 Y C 0.220 176.092 175.900 -0.047 0.000 1.119 972 Y CA -0.039 58.015 58.100 -0.077 0.000 1.143 972 Y CB 1.876 40.301 38.460 -0.059 0.000 1.230 972 Y HN 0.945 nan 8.280 nan 0.000 0.469 973 G N 0.363 109.254 108.800 0.152 0.000 2.927 973 G HA2 0.055 4.023 3.960 0.013 0.000 0.111 973 G HA3 0.055 4.023 3.960 0.013 0.000 0.111 973 G C 0.211 175.127 174.900 0.026 0.000 1.198 973 G CA -0.066 45.073 45.100 0.065 0.000 1.382 973 G HN 0.524 nan 8.290 nan 0.000 0.663 974 S N 0.412 116.095 115.700 -0.028 0.000 2.382 974 S HA 0.147 4.624 4.470 0.013 0.000 0.228 974 S C 1.101 175.680 174.600 -0.035 0.000 1.027 974 S CA 1.598 59.779 58.200 -0.032 0.000 0.991 974 S CB -0.620 62.551 63.200 -0.048 0.000 0.823 974 S HN 0.738 nan 8.310 nan 0.000 0.469 975 I N -2.545 117.990 120.570 -0.058 0.000 3.095 975 I HA 0.482 4.660 4.170 0.013 0.000 0.310 975 I C -1.340 174.675 176.117 -0.169 0.000 1.196 975 I CA -1.060 60.183 61.300 -0.094 0.000 0.985 975 I CB 2.137 40.085 38.000 -0.087 0.000 1.250 975 I HN -0.356 nan 8.210 nan 0.000 0.446 976 T N 2.348 116.695 114.554 -0.344 0.000 2.743 976 T HA 0.505 4.862 4.350 0.013 0.000 0.293 976 T C 0.088 174.374 174.700 -0.690 0.000 0.945 976 T CA -0.331 61.417 62.100 -0.586 0.000 1.030 976 T CB 0.811 69.037 68.868 -1.071 0.000 0.912 976 T HN 0.832 nan 8.240 nan 0.000 0.483 977 T N 0.642 114.947 114.554 -0.415 0.000 2.912 977 T HA 0.720 5.077 4.350 0.013 0.000 0.288 977 T C -0.267 174.281 174.700 -0.253 0.000 1.030 977 T CA -0.973 60.953 62.100 -0.290 0.000 1.020 977 T CB 0.796 69.569 68.868 -0.157 0.000 1.056 977 T HN 0.442 nan 8.240 nan 0.000 0.480 978 I N 2.825 123.274 120.570 -0.203 0.000 2.307 978 I HA 0.274 4.452 4.170 0.013 0.000 0.289 978 I C 0.342 176.387 176.117 -0.119 0.000 1.021 978 I CA -0.606 60.570 61.300 -0.206 0.000 1.224 978 I CB 1.076 38.898 38.000 -0.297 0.000 1.376 978 I HN 0.736 nan 8.210 nan 0.000 0.470 979 D N 4.479 124.821 120.400 -0.096 0.000 2.277 979 D HA 0.080 4.728 4.640 0.013 0.000 0.209 979 D C 0.337 176.603 176.300 -0.058 0.000 0.970 979 D CA 1.215 55.182 54.000 -0.055 0.000 0.874 979 D CB 0.958 41.742 40.800 -0.027 0.000 0.982 979 D HN 0.192 nan 8.370 nan 0.000 0.504 980 V N 4.254 124.121 119.914 -0.078 0.000 2.340 980 V HA 0.243 4.371 4.120 0.013 0.000 0.277 980 V C -2.299 173.751 176.094 -0.074 0.000 1.017 980 V CA -1.370 60.887 62.300 -0.072 0.000 0.820 980 V CB 2.207 33.981 31.823 -0.081 0.000 1.028 980 V HN -0.043 nan 8.190 nan 0.000 0.436 981 P HA 0.187 nan 4.420 nan 0.000 0.278 981 P C -0.179 177.196 177.300 0.125 0.000 1.266 981 P CA -0.657 62.473 63.100 0.051 0.000 0.807 981 P CB 1.085 32.871 31.700 0.143 0.000 1.094 982 W N -0.013 121.429 121.300 0.237 0.000 2.123 982 W HA 0.048 4.715 4.660 0.012 0.000 0.351 982 W C 1.374 177.945 176.519 0.087 0.000 1.292 982 W CA 0.212 57.608 57.345 0.086 0.000 1.263 982 W CB -0.671 28.761 29.460 -0.048 0.000 1.165 982 W HN 0.615 nan 8.180 nan 0.000 0.590 983 N N -2.224 116.682 118.700 0.344 0.000 2.936 983 N HA -0.247 4.500 4.740 0.013 0.000 0.236 983 N C -0.122 175.496 175.510 0.180 0.000 0.930 983 N CA 0.391 53.565 53.050 0.206 0.000 0.966 983 N CB -1.695 36.897 38.487 0.175 0.000 1.090 983 N HN 0.243 nan 8.380 nan 0.000 0.592 984 V N -1.055 118.978 119.914 0.197 0.000 3.139 984 V HA 0.219 4.347 4.120 0.013 0.000 0.307 984 V C 1.446 177.678 176.094 0.229 0.000 1.095 984 V CA -0.745 61.684 62.300 0.216 0.000 1.160 984 V CB 0.881 32.815 31.823 0.186 0.000 1.003 984 V HN 0.003 nan 8.190 nan 0.000 0.489 985 V N 5.323 125.390 119.914 0.256 0.000 2.583 985 V HA 0.033 4.161 4.120 0.013 0.000 0.302 985 V C -1.051 175.162 176.094 0.199 0.000 1.033 985 V CA 0.017 62.409 62.300 0.153 0.000 1.194 985 V CB 0.194 32.000 31.823 -0.028 0.000 0.879 985 V HN 1.010 nan 8.190 nan 0.000 0.482 986 P HA 0.104 nan 4.420 nan 0.000 0.246 986 P C -0.125 177.227 177.300 0.086 0.000 1.675 986 P CA 0.146 63.308 63.100 0.103 0.000 0.908 986 P CB 0.217 31.961 31.700 0.073 0.000 1.890 987 E N 0.929 121.198 120.200 0.116 0.000 2.165 987 E HA 0.184 4.542 4.350 0.013 0.000 0.266 987 E C 0.959 177.622 176.600 0.105 0.000 0.889 987 E CA -0.723 55.732 56.400 0.091 0.000 0.756 987 E CB 1.901 31.646 29.700 0.076 0.000 1.131 987 E HN 0.102 nan 8.360 nan 0.000 0.411 988 K N 1.515 121.952 120.400 0.062 0.000 2.074 988 K HA -0.216 4.112 4.320 0.013 0.000 0.209 988 K C 1.743 178.372 176.600 0.049 0.000 1.048 988 K CA 1.784 58.097 56.287 0.044 0.000 0.926 988 K CB -0.019 32.493 32.500 0.019 0.000 0.713 988 K HN 0.459 nan 8.250 nan 0.000 0.444 989 A N 0.984 123.839 122.820 0.059 0.000 1.972 989 A HA -0.229 4.098 4.320 0.013 0.000 0.219 989 A C 1.957 179.602 177.584 0.101 0.000 1.169 989 A CA 1.848 53.921 52.037 0.060 0.000 0.635 989 A CB -0.662 18.369 19.000 0.053 0.000 0.810 989 A HN 0.379 nan 8.150 nan 0.000 0.446 990 H N -0.060 119.019 119.070 0.014 0.000 2.333 990 H HA 0.059 4.622 4.556 0.011 0.000 0.302 990 H C 1.728 177.068 175.328 0.019 0.000 1.075 990 H CA 1.850 57.909 56.048 0.018 0.000 1.348 990 H CB -0.370 29.407 29.762 0.024 0.000 1.393 990 H HN 0.349 nan 8.280 nan 0.000 0.509 991 L N -0.601 120.587 121.223 -0.058 0.000 2.012 991 L HA -0.184 4.164 4.340 0.013 0.000 0.210 991 L C 2.405 179.222 176.870 -0.090 0.000 1.073 991 L CA 0.863 55.633 54.840 -0.116 0.000 0.748 991 L CB -0.536 41.511 42.059 -0.021 0.000 0.891 991 L HN 0.235 nan 8.230 nan 0.000 0.431 992 L N -0.521 120.679 121.223 -0.039 0.000 2.043 992 L HA -0.238 4.110 4.340 0.013 0.000 0.212 992 L C 2.713 179.561 176.870 -0.037 0.000 1.075 992 L CA 1.719 56.539 54.840 -0.034 0.000 0.752 992 L CB -0.929 41.122 42.059 -0.013 0.000 0.891 992 L HN 0.153 nan 8.230 nan 0.000 0.432 993 S N -0.757 114.928 115.700 -0.025 0.000 2.383 993 S HA -0.138 4.339 4.470 0.013 0.000 0.229 993 S C 1.950 176.524 174.600 -0.043 0.000 1.030 993 S CA 1.173 59.366 58.200 -0.011 0.000 1.002 993 S CB -0.341 62.884 63.200 0.041 0.000 0.829 993 S HN 0.358 nan 8.310 nan 0.000 0.467 994 L N 0.743 121.900 121.223 -0.109 0.000 2.156 994 L HA -0.008 4.340 4.340 0.013 0.000 0.208 994 L C 2.260 179.089 176.870 -0.069 0.000 1.095 994 L CA 0.540 55.315 54.840 -0.109 0.000 0.770 994 L CB -0.570 41.374 42.059 -0.192 0.000 0.914 994 L HN 0.189 nan 8.230 nan 0.000 0.439 995 V N -0.165 119.706 119.914 -0.071 0.000 2.307 995 V HA -0.271 3.856 4.120 0.013 0.000 0.245 995 V C 2.081 178.148 176.094 -0.045 0.000 1.045 995 V CA 1.800 64.061 62.300 -0.065 0.000 1.024 995 V CB -0.479 31.296 31.823 -0.079 0.000 0.651 995 V HN 0.419 nan 8.190 nan 0.000 0.449 996 D N 0.367 120.747 120.400 -0.034 0.000 2.190 996 D HA -0.107 4.541 4.640 0.013 0.000 0.200 996 D C 1.137 177.443 176.300 0.009 0.000 0.992 996 D CA 1.554 55.546 54.000 -0.013 0.000 0.854 996 D CB -0.509 40.287 40.800 -0.006 0.000 0.936 996 D HN 0.528 nan 8.370 nan 0.000 0.462 1000 R N 1.831 121.846 120.500 -0.808 0.000 2.449 1000 R HA -0.001 4.347 4.340 0.013 0.000 0.296 1000 R C 1.306 177.302 176.300 -0.507 0.000 1.047 1000 R CA 0.674 56.059 56.100 -1.190 0.000 1.018 1000 R CB 0.545 30.122 30.300 -1.205 0.000 0.962 1000 R HN 0.719 nan 8.270 nan 0.000 0.428 1001 E N 3.786 123.765 120.200 -0.369 0.000 2.216 1001 E HA 0.030 4.388 4.350 0.013 0.000 0.192 1001 E C 0.714 177.185 176.600 -0.215 0.000 0.988 1001 E CA 0.438 56.705 56.400 -0.222 0.000 0.834 1001 E CB 0.034 29.640 29.700 -0.157 0.000 0.772 1001 E HN 0.833 nan 8.360 nan 0.000 0.479 1002 G N -0.007 108.633 108.800 -0.266 0.000 2.796 1002 G HA2 0.195 4.163 3.960 0.013 0.000 0.571 1002 G HA3 0.195 4.163 3.960 0.013 0.000 0.571 1002 G C 0.360 175.163 174.900 -0.161 0.000 1.370 1002 G CA -0.412 44.543 45.100 -0.241 0.000 0.856 1002 G HN 1.188 nan 8.290 nan 0.000 0.538 1003 G N -0.988 107.729 108.800 -0.139 0.000 2.422 1003 G HA2 0.463 4.431 3.960 0.013 0.000 0.607 1003 G HA3 0.463 4.431 3.960 0.013 0.000 0.607 1003 G C -2.594 172.275 174.900 -0.051 0.000 1.270 1003 G CA 0.594 45.646 45.100 -0.080 0.000 0.992 1003 G HN 1.462 nan 8.290 nan 0.000 0.499 1004 P HA 0.475 nan 4.420 nan 0.000 0.279 1004 P C -0.259 177.100 177.300 0.098 0.000 1.282 1004 P CA -0.210 62.904 63.100 0.024 0.000 0.788 1004 P CB 1.227 32.934 31.700 0.012 0.000 1.139 1005 S N 0.232 115.997 115.700 0.109 0.000 3.315 1005 S HA 0.160 4.638 4.470 0.013 0.000 0.195 1005 S C 0.232 174.847 174.600 0.025 0.000 1.394 1005 S CA -0.191 58.111 58.200 0.170 0.000 0.983 1005 S CB -0.708 62.609 63.200 0.195 0.000 1.370 1005 S HN 0.302 nan 8.310 nan 0.000 0.491 1006 Q N 1.929 121.720 119.800 -0.015 0.000 3.006 1006 Q HA 0.306 4.653 4.340 0.013 0.000 0.260 1006 Q C 0.910 176.793 176.000 -0.194 0.000 1.356 1006 Q CA -0.148 55.613 55.803 -0.070 0.000 1.070 1006 Q CB -0.035 28.684 28.738 -0.031 0.000 1.507 1006 Q HN 0.669 nan 8.270 nan 0.000 0.568 1007 I N -0.443 119.963 120.570 -0.275 0.000 2.454 1007 I HA -0.210 3.967 4.170 0.013 0.000 0.254 1007 I C 2.050 178.038 176.117 -0.215 0.000 1.156 1007 I CA 1.024 62.081 61.300 -0.406 0.000 1.433 1007 I CB -0.259 37.551 38.000 -0.317 0.000 1.082 1007 I HN 0.579 nan 8.210 nan 0.000 0.432 1008 G N 0.857 109.587 108.800 -0.118 0.000 2.421 1008 G HA2 -0.319 3.649 3.960 0.013 0.000 0.216 1008 G HA3 -0.319 3.649 3.960 0.013 0.000 0.216 1008 G C 1.280 176.157 174.900 -0.039 0.000 1.171 1008 G CA 1.204 46.268 45.100 -0.059 0.000 0.775 1008 G HN 0.355 nan 8.290 nan 0.000 0.543 1009 D N 0.765 121.141 120.400 -0.042 0.000 2.104 1009 D HA -0.018 4.630 4.640 0.013 0.000 0.194 1009 D C 2.721 179.029 176.300 0.014 0.000 0.994 1009 D CA 1.612 55.611 54.000 -0.001 0.000 0.830 1009 D CB -0.386 40.409 40.800 -0.008 0.000 0.959 1009 D HN 0.234 nan 8.370 nan 0.000 0.452 1010 A N 0.022 122.797 122.820 -0.075 0.000 1.883 1010 A HA -0.127 4.200 4.320 0.013 0.000 0.217 1010 A C 2.192 179.791 177.584 0.025 0.000 1.186 1010 A CA 1.574 53.566 52.037 -0.075 0.000 0.624 1010 A CB -0.988 17.846 19.000 -0.277 0.000 0.822 1010 A HN 0.401 nan 8.150 nan 0.000 0.444 1011 L N 0.045 121.260 121.223 -0.014 0.000 2.141 1011 L HA 0.039 4.387 4.340 0.013 0.000 0.209 1011 L C 2.313 179.242 176.870 0.098 0.000 1.094 1011 L CA 2.147 57.014 54.840 0.045 0.000 0.763 1011 L CB -0.999 41.064 42.059 0.007 0.000 0.908 1011 L HN 0.288 nan 8.230 nan 0.000 0.437 1012 G N -1.009 107.845 108.800 0.090 0.000 2.421 1012 G HA2 -0.347 3.621 3.960 0.013 0.000 0.216 1012 G HA3 -0.347 3.621 3.960 0.013 0.000 0.216 1012 G C 1.550 176.542 174.900 0.154 0.000 1.171 1012 G CA 0.828 45.988 45.100 0.099 0.000 0.775 1012 G HN 0.455 nan 8.290 nan 0.000 0.543 1013 F N 2.580 122.544 119.950 0.023 0.000 2.126 1013 F HA -0.014 4.519 4.527 0.010 0.000 0.299 1013 F C 2.773 178.620 175.800 0.079 0.000 1.096 1013 F CA 1.359 59.376 58.000 0.030 0.000 1.255 1013 F CB -0.378 38.618 39.000 -0.006 0.000 0.997 1013 F HN 0.228 nan 8.300 nan 0.000 0.479 1014 A N -0.293 122.791 122.820 0.439 0.000 1.933 1014 A HA -0.124 4.203 4.320 0.013 0.000 0.218 1014 A C 2.318 180.068 177.584 0.277 0.000 1.175 1014 A CA 1.915 54.175 52.037 0.371 0.000 0.628 1014 A CB -1.370 17.791 19.000 0.268 0.000 0.814 1014 A HN 0.283 nan 8.150 nan 0.000 0.444 1015 V N 0.074 120.099 119.914 0.185 0.000 2.358 1015 V HA -0.257 3.870 4.120 0.013 0.000 0.246 1015 V C 2.643 178.804 176.094 0.113 0.000 1.047 1015 V CA 2.157 64.537 62.300 0.134 0.000 1.035 1015 V CB -0.807 31.068 31.823 0.087 0.000 0.658 1015 V HN 0.524 nan 8.190 nan 0.000 0.452 1016 R N -1.174 119.369 120.500 0.071 0.000 2.073 1016 R HA -0.181 4.166 4.340 0.013 0.000 0.234 1016 R C 2.351 178.703 176.300 0.086 0.000 1.134 1016 R CA 1.883 57.994 56.100 0.019 0.000 0.952 1016 R CB -0.564 29.679 30.300 -0.095 0.000 0.850 1016 R HN 0.535 nan 8.270 nan 0.000 0.433 1017 Y N 1.415 121.685 120.300 -0.049 0.000 2.274 1017 Y HA -0.096 4.461 4.550 0.012 0.000 0.290 1017 Y C 1.855 177.989 175.900 0.389 0.000 1.145 1017 Y CA 1.101 59.267 58.100 0.109 0.000 1.203 1017 Y CB -0.174 38.335 38.460 0.080 0.000 0.984 1017 Y HN -0.031 nan 8.280 nan 0.000 0.533 1018 L N -0.474 120.948 121.223 0.332 0.000 2.552 1018 L HA -0.069 4.279 4.340 0.013 0.000 0.227 1018 L C 1.531 178.413 176.870 0.020 0.000 1.146 1018 L CA 1.540 56.515 54.840 0.224 0.000 0.858 1018 L CB -0.286 41.916 42.059 0.239 0.000 0.969 1018 L HN 0.348 nan 8.230 nan 0.000 0.451 1019 T N -6.524 108.051 114.554 0.035 0.000 3.091 1019 T HA 0.077 4.435 4.350 0.013 0.000 0.277 1019 T C 0.714 175.410 174.700 -0.007 0.000 0.996 1019 T CA -0.214 61.880 62.100 -0.009 0.000 0.897 1019 T CB 0.335 69.210 68.868 0.012 0.000 1.109 1019 T HN -0.010 nan 8.240 nan 0.000 0.534 1020 S N 1.981 117.693 115.700 0.019 0.000 2.955 1020 S HA 0.276 4.753 4.470 0.013 0.000 0.294 1020 S C 0.261 174.875 174.600 0.025 0.000 1.198 1020 S CA -0.626 57.620 58.200 0.076 0.000 1.008 1020 S CB -0.090 63.231 63.200 0.201 0.000 1.279 1020 S HN 0.608 nan 8.310 nan 0.000 0.508 1024 G N 0.262 109.102 108.800 0.067 0.000 2.284 1024 G HA2 -0.078 3.889 3.960 0.013 0.000 0.201 1024 G HA3 -0.078 3.889 3.960 0.013 0.000 0.201 1024 G C 0.545 175.170 174.900 -0.457 0.000 0.998 1024 G CA -0.145 44.934 45.100 -0.035 0.000 0.651 1024 G HN 0.654 nan 8.290 nan 0.000 0.489 1025 A N 0.645 123.055 122.820 -0.683 0.000 2.407 1025 A HA 0.715 5.043 4.320 0.013 0.000 0.248 1025 A C 0.626 177.922 177.584 -0.480 0.000 1.082 1025 A CA 0.244 51.728 52.037 -0.923 0.000 0.785 1025 A CB 0.237 18.838 19.000 -0.665 0.000 1.020 1025 A HN 0.489 nan 8.150 nan 0.000 0.489 1026 R N 2.233 122.468 120.500 -0.442 0.000 2.312 1026 R HA 0.396 4.744 4.340 0.013 0.000 0.311 1026 R C -2.507 173.682 176.300 -0.184 0.000 1.004 1026 R CA -1.649 54.297 56.100 -0.256 0.000 0.902 1026 R CB 1.071 31.240 30.300 -0.218 0.000 1.073 1026 R HN 0.573 nan 8.270 nan 0.000 0.457 1027 P HA 0.029 nan 4.420 nan 0.000 0.275 1027 P C 0.434 177.687 177.300 -0.078 0.000 1.227 1027 P CA 0.287 63.332 63.100 -0.092 0.000 0.781 1027 P CB 1.308 32.965 31.700 -0.071 0.000 0.906 1028 G N 1.738 110.500 108.800 -0.063 0.000 2.267 1028 G HA2 -0.234 3.734 3.960 0.013 0.000 0.257 1028 G HA3 -0.234 3.734 3.960 0.013 0.000 0.257 1028 G C 0.427 175.297 174.900 -0.051 0.000 0.998 1028 G CA 0.200 45.270 45.100 -0.050 0.000 0.620 1028 G HN 0.901 nan 8.290 nan 0.000 0.529 1029 A N 0.435 123.212 122.820 -0.071 0.000 2.351 1029 A HA 0.732 5.060 4.320 0.013 0.000 0.257 1029 A C 0.910 178.465 177.584 -0.049 0.000 1.087 1029 A CA 0.915 52.911 52.037 -0.068 0.000 0.798 1029 A CB 0.478 19.414 19.000 -0.106 0.000 1.033 1029 A HN 1.076 nan 8.150 nan 0.000 0.488 1030 S N 1.252 116.936 115.700 -0.026 0.000 2.579 1030 S HA 0.317 4.795 4.470 0.013 0.000 0.275 1030 S C 0.040 174.648 174.600 0.012 0.000 1.345 1030 S CA -0.248 57.953 58.200 0.002 0.000 1.031 1030 S CB 0.309 63.519 63.200 0.018 0.000 0.892 1030 S HN 0.581 nan 8.310 nan 0.000 0.529 1031 K N 0.864 121.288 120.400 0.041 0.000 2.318 1031 K HA 0.847 5.175 4.320 0.013 0.000 0.249 1031 K C -0.768 175.912 176.600 0.133 0.000 0.942 1031 K CA -0.765 55.565 56.287 0.072 0.000 0.808 1031 K CB 2.091 34.623 32.500 0.055 0.000 1.189 1031 K HN 0.671 nan 8.250 nan 0.000 0.428 1032 A N 0.801 123.733 122.820 0.187 0.000 2.594 1032 A HA 0.626 4.954 4.320 0.013 0.000 0.296 1032 A C -1.600 176.143 177.584 0.264 0.000 1.061 1032 A CA -0.669 51.519 52.037 0.252 0.000 0.689 1032 A CB 1.460 20.653 19.000 0.322 0.000 1.280 1032 A HN 0.260 nan 8.150 nan 0.000 0.406 1033 V N 1.211 121.294 119.914 0.282 0.000 2.638 1033 V HA 0.543 4.670 4.120 0.013 0.000 0.306 1033 V C -0.573 175.701 176.094 0.300 0.000 1.052 1033 V CA -0.658 61.788 62.300 0.243 0.000 0.885 1033 V CB 1.795 33.735 31.823 0.195 0.000 0.999 1033 V HN 0.786 nan 8.190 nan 0.000 0.424 1034 V N 5.773 125.829 119.914 0.237 0.000 2.370 1034 V HA 0.506 4.634 4.120 0.013 0.000 0.279 1034 V C -0.364 175.842 176.094 0.186 0.000 1.029 1034 V CA -0.410 62.059 62.300 0.282 0.000 0.870 1034 V CB 1.533 33.515 31.823 0.265 0.000 0.984 1034 V HN 0.718 nan 8.190 nan 0.000 0.451 1035 I N 6.651 127.321 120.570 0.166 0.000 2.389 1035 I HA 0.480 4.658 4.170 0.013 0.000 0.288 1035 I C -0.516 175.637 176.117 0.059 0.000 0.999 1035 I CA -0.139 61.237 61.300 0.128 0.000 1.129 1035 I CB 1.181 39.249 38.000 0.113 0.000 1.288 1035 I HN 0.475 nan 8.210 nan 0.000 0.444 1036 L N 7.679 128.932 121.223 0.049 0.000 2.276 1036 L HA 0.581 4.928 4.340 0.013 0.000 0.286 1036 L C -0.789 176.112 176.870 0.052 0.000 1.061 1036 L CA -0.824 53.975 54.840 -0.068 0.000 0.807 1036 L CB 1.216 43.168 42.059 -0.178 0.000 1.177 1036 L HN 0.312 nan 8.230 nan 0.000 0.429 1037 V N 1.670 121.564 119.914 -0.033 0.000 2.483 1037 V HA 0.280 4.408 4.120 0.013 0.000 0.297 1037 V C 0.604 176.717 176.094 0.033 0.000 1.027 1037 V CA -0.322 62.008 62.300 0.050 0.000 0.855 1037 V CB 1.629 33.437 31.823 -0.025 0.000 0.995 1037 V HN 0.919 nan 8.190 nan 0.000 0.424 1038 T N -1.343 113.305 114.554 0.158 0.000 3.003 1038 T HA 0.275 4.632 4.350 0.013 0.000 0.261 1038 T C 0.159 175.029 174.700 0.283 0.000 1.003 1038 T CA 0.095 62.327 62.100 0.220 0.000 0.917 1038 T CB 0.507 69.485 68.868 0.183 0.000 1.084 1038 T HN 0.557 nan 8.240 nan 0.000 0.522 1039 D N 0.994 121.555 120.400 0.269 0.000 2.592 1039 D HA 0.413 5.061 4.640 0.013 0.000 0.263 1039 D C -0.755 175.660 176.300 0.192 0.000 1.132 1039 D CA -0.476 53.653 54.000 0.216 0.000 0.996 1039 D CB 3.012 43.924 40.800 0.187 0.000 1.442 1039 D HN 0.147 nan 8.370 nan 0.000 0.486 1040 V N 0.131 120.124 119.914 0.132 0.000 2.530 1040 V HA 0.391 4.519 4.120 0.013 0.000 0.282 1040 V C 0.481 176.619 176.094 0.074 0.000 1.048 1040 V CA -0.559 61.801 62.300 0.100 0.000 0.997 1040 V CB 1.006 32.867 31.823 0.063 0.000 0.987 1040 V HN 0.434 nan 8.190 nan 0.000 0.477 1041 S N 2.962 118.693 115.700 0.052 0.000 2.533 1041 S HA 0.180 4.658 4.470 0.013 0.000 0.282 1041 S C 1.061 175.669 174.600 0.013 0.000 1.304 1041 S CA -0.151 58.059 58.200 0.016 0.000 1.063 1041 S CB 1.049 64.239 63.200 -0.017 0.000 0.881 1041 S HN 1.530 nan 8.310 nan 0.000 0.493 1042 V N 1.507 121.426 119.914 0.009 0.000 3.129 1042 V HA 0.179 4.306 4.120 0.013 0.000 0.259 1042 V C 0.433 176.527 176.094 -0.001 0.000 1.116 1042 V CA 0.679 62.983 62.300 0.007 0.000 1.127 1042 V CB -1.004 30.824 31.823 0.008 0.000 0.742 1042 V HN 0.845 nan 8.190 nan 0.000 0.474 1043 D N -0.224 120.170 120.400 -0.010 0.000 2.299 1043 D HA 0.424 5.072 4.640 0.013 0.000 0.243 1043 D C -0.072 176.220 176.300 -0.013 0.000 0.982 1043 D CA -0.579 53.414 54.000 -0.012 0.000 0.924 1043 D CB 1.614 42.405 40.800 -0.016 0.000 1.238 1043 D HN 0.070 nan 8.370 nan 0.000 0.484 1044 S N -0.555 115.140 115.700 -0.008 0.000 2.560 1044 S HA 0.169 4.646 4.470 0.013 0.000 0.284 1044 S C 1.069 175.662 174.600 -0.012 0.000 1.327 1044 S CA -0.156 58.040 58.200 -0.006 0.000 1.055 1044 S CB 0.247 63.445 63.200 -0.002 0.000 0.868 1044 S HN 0.635 nan 8.310 nan 0.000 0.506 1045 V N 1.436 121.343 119.914 -0.011 0.000 3.605 1045 V HA 0.276 4.404 4.120 0.013 0.000 0.284 1045 V C 1.143 177.232 176.094 -0.008 0.000 1.386 1045 V CA 0.592 62.882 62.300 -0.016 0.000 1.053 1045 V CB -0.462 31.348 31.823 -0.021 0.000 0.857 1045 V HN 0.693 nan 8.190 nan 0.000 0.436 1046 D N 2.922 123.319 120.400 -0.004 0.000 2.092 1046 D HA -0.111 4.537 4.640 0.013 0.000 0.193 1046 D C 2.308 178.608 176.300 -0.000 0.000 0.994 1046 D CA 2.275 56.274 54.000 -0.002 0.000 0.828 1046 D CB -0.282 40.518 40.800 0.000 0.000 0.963 1046 D HN 0.563 nan 8.370 nan 0.000 0.450 1047 A N 0.823 123.644 122.820 0.001 0.000 1.877 1047 A HA -0.019 4.308 4.320 0.013 0.000 0.216 1047 A C 2.281 179.869 177.584 0.007 0.000 1.186 1047 A CA 2.193 54.233 52.037 0.004 0.000 0.620 1047 A CB -1.077 17.926 19.000 0.006 0.000 0.822 1047 A HN 0.239 nan 8.150 nan 0.000 0.443 1048 A N -0.163 122.661 122.820 0.006 0.000 1.908 1048 A HA 0.125 4.453 4.320 0.013 0.000 0.218 1048 A C 2.500 180.090 177.584 0.010 0.000 1.181 1048 A CA 2.215 54.259 52.037 0.012 0.000 0.627 1048 A CB -1.025 17.980 19.000 0.007 0.000 0.818 1048 A HN 1.103 nan 8.150 nan 0.000 0.445 1049 A N -0.284 122.537 122.820 0.002 0.000 1.933 1049 A HA -0.189 4.139 4.320 0.013 0.000 0.218 1049 A C 1.846 179.429 177.584 -0.002 0.000 1.175 1049 A CA 2.170 54.205 52.037 -0.002 0.000 0.628 1049 A CB -0.629 18.366 19.000 -0.008 0.000 0.814 1049 A HN 0.559 nan 8.150 nan 0.000 0.444 1050 D N -0.557 119.844 120.400 0.001 0.000 2.149 1050 D HA 0.061 4.708 4.640 0.013 0.000 0.201 1050 D C 2.026 178.329 176.300 0.005 0.000 0.972 1050 D CA 1.299 55.300 54.000 0.001 0.000 0.835 1050 D CB -0.171 40.630 40.800 0.001 0.000 0.966 1050 D HN 0.318 nan 8.370 nan 0.000 0.476 1051 A N 0.503 123.329 122.820 0.010 0.000 1.940 1051 A HA -0.009 4.318 4.320 0.013 0.000 0.219 1051 A C 2.343 179.938 177.584 0.018 0.000 1.176 1051 A CA 2.097 54.144 52.037 0.015 0.000 0.631 1051 A CB -1.010 18.003 19.000 0.021 0.000 0.814 1051 A HN 0.317 nan 8.150 nan 0.000 0.446 1052 A N -0.322 122.510 122.820 0.020 0.000 1.902 1052 A HA -0.157 4.171 4.320 0.013 0.000 0.217 1052 A C 2.262 179.852 177.584 0.011 0.000 1.181 1052 A CA 1.691 53.742 52.037 0.023 0.000 0.623 1052 A CB -0.527 18.486 19.000 0.022 0.000 0.818 1052 A HN 0.564 nan 8.150 nan 0.000 0.443 1053 R N -0.077 120.423 120.500 0.000 0.000 2.080 1053 R HA -0.130 4.217 4.340 0.013 0.000 0.236 1053 R C 2.316 178.616 176.300 -0.001 0.000 1.137 1053 R CA 1.999 58.096 56.100 -0.006 0.000 0.943 1053 R CB -0.458 29.836 30.300 -0.010 0.000 0.846 1053 R HN 0.463 nan 8.270 nan 0.000 0.431 1054 S N 1.019 116.721 115.700 0.002 0.000 2.387 1054 S HA -0.087 4.391 4.470 0.013 0.000 0.230 1054 S C 1.279 175.882 174.600 0.005 0.000 1.035 1054 S CA 1.318 59.520 58.200 0.003 0.000 1.014 1054 S CB -0.246 62.956 63.200 0.005 0.000 0.836 1054 S HN 0.449 nan 8.310 nan 0.000 0.466 1055 N N 0.759 119.465 118.700 0.010 0.000 2.362 1055 N HA 0.149 4.897 4.740 0.013 0.000 0.204 1055 N C -0.313 175.204 175.510 0.012 0.000 1.166 1055 N CA 0.035 53.092 53.050 0.012 0.000 0.831 1055 N CB 0.152 38.651 38.487 0.021 0.000 1.008 1055 N HN 0.316 nan 8.380 nan 0.000 0.472 1056 R N -0.735 119.770 120.500 0.009 0.000 3.758 1056 R HA -0.125 4.222 4.340 0.013 0.000 0.299 1056 R C -0.699 175.613 176.300 0.020 0.000 1.182 1056 R CA 0.239 56.344 56.100 0.009 0.000 0.809 1056 R CB -2.192 28.112 30.300 0.006 0.000 1.249 1056 R HN -0.056 nan 8.270 nan 0.000 0.497 1057 V N 1.718 121.648 119.914 0.026 0.000 2.353 1057 V HA 0.113 4.240 4.120 0.013 0.000 0.264 1057 V C 0.879 176.989 176.094 0.027 0.000 1.049 1057 V CA -0.064 62.265 62.300 0.049 0.000 0.896 1057 V CB 1.595 33.458 31.823 0.067 0.000 1.025 1057 V HN 0.122 nan 8.190 nan 0.000 0.475 1058 T N 5.298 119.872 114.554 0.034 0.000 2.834 1058 T HA 0.348 4.706 4.350 0.013 0.000 0.298 1058 T C 0.043 174.692 174.700 -0.084 0.000 0.966 1058 T CA -0.105 61.960 62.100 -0.057 0.000 1.141 1058 T CB 0.995 69.858 68.868 -0.008 0.000 0.905 1058 T HN 0.361 nan 8.240 nan 0.000 0.535 1059 V N 4.320 124.094 119.914 -0.235 0.000 2.435 1059 V HA 0.473 4.601 4.120 0.013 0.000 0.290 1059 V C -0.605 175.270 176.094 -0.364 0.000 1.030 1059 V CA -0.809 61.403 62.300 -0.147 0.000 0.881 1059 V CB 1.057 32.844 31.823 -0.060 0.000 0.983 1059 V HN 0.807 nan 8.190 nan 0.000 0.445 1060 F N 5.287 125.296 119.950 0.098 0.000 2.451 1060 F HA 0.447 4.981 4.527 0.012 0.000 0.367 1060 F C -2.405 173.456 175.800 0.103 0.000 1.100 1060 F CA -2.406 55.673 58.000 0.132 0.000 1.171 1060 F CB 1.412 40.549 39.000 0.229 0.000 1.405 1060 F HN 0.326 nan 8.300 nan 0.000 0.482 1061 P HA 0.120 nan 4.420 nan 0.000 0.276 1061 P C -0.453 176.853 177.300 0.009 0.000 1.235 1061 P CA 0.001 63.132 63.100 0.051 0.000 0.772 1061 P CB 0.854 32.550 31.700 -0.007 0.000 0.871 1062 I N 3.347 123.872 120.570 -0.075 0.000 2.405 1062 I HA 0.291 4.469 4.170 0.013 0.000 0.280 1062 I C 0.913 176.851 176.117 -0.298 0.000 1.027 1062 I CA -0.452 60.736 61.300 -0.186 0.000 1.161 1062 I CB 0.794 38.622 38.000 -0.288 0.000 1.300 1062 I HN 0.361 nan 8.210 nan 0.000 0.463 1063 G N 7.420 115.962 108.800 -0.431 0.000 2.339 1063 G HA2 0.629 4.597 3.960 0.013 0.000 0.287 1063 G HA3 0.629 4.597 3.960 0.013 0.000 0.287 1063 G C -0.360 174.267 174.900 -0.455 0.000 1.163 1063 G CA -0.284 44.295 45.100 -0.868 0.000 0.872 1063 G HN 0.516 nan 8.290 nan 0.000 0.464 1064 I N 2.346 122.786 120.570 -0.218 0.000 2.436 1064 I HA 0.618 4.796 4.170 0.013 0.000 0.289 1064 I C 0.863 177.125 176.117 0.243 0.000 1.010 1064 I CA 0.007 61.305 61.300 -0.004 0.000 1.098 1064 I CB 1.614 39.542 38.000 -0.120 0.000 1.266 1064 I HN 0.939 nan 8.210 nan 0.000 0.434 1065 G N 5.735 114.665 108.800 0.217 0.000 2.488 1065 G HA2 -0.234 3.734 3.960 0.013 0.000 0.237 1065 G HA3 -0.234 3.734 3.960 0.013 0.000 0.237 1065 G C -0.379 174.611 174.900 0.150 0.000 1.209 1065 G CA 0.335 45.553 45.100 0.196 0.000 0.929 1065 G HN 0.901 nan 8.290 nan 0.000 0.578 1066 D N -1.758 118.653 120.400 0.018 0.000 2.712 1066 D HA 0.329 4.977 4.640 0.013 0.000 0.300 1066 D C 1.006 177.174 176.300 -0.221 0.000 1.521 1066 D CA -0.037 53.846 54.000 -0.194 0.000 0.790 1066 D CB 0.229 40.968 40.800 -0.101 0.000 1.155 1066 D HN 0.579 nan 8.370 nan 0.000 0.456 1067 R N 0.302 120.731 120.500 -0.117 0.000 2.472 1067 R HA 0.186 4.534 4.340 0.013 0.000 0.279 1067 R C -0.571 175.727 176.300 -0.002 0.000 0.953 1067 R CA -0.445 55.628 56.100 -0.046 0.000 1.088 1067 R CB 0.197 30.524 30.300 0.045 0.000 1.197 1067 R HN 0.277 nan 8.270 nan 0.000 0.536 1068 Y N -1.816 118.511 120.300 0.045 0.000 2.432 1068 Y HA 0.492 5.050 4.550 0.013 0.000 0.322 1068 Y C -0.453 175.465 175.900 0.030 0.000 1.246 1068 Y CA -2.047 56.079 58.100 0.043 0.000 1.268 1068 Y CB 0.498 38.986 38.460 0.045 0.000 1.276 1068 Y HN -0.220 nan 8.280 nan 0.000 0.499 1069 D N 1.234 121.791 120.400 0.262 0.000 2.428 1069 D HA 0.311 4.959 4.640 0.013 0.000 0.221 1069 D C 0.797 177.248 176.300 0.251 0.000 1.123 1069 D CA 0.008 54.102 54.000 0.158 0.000 0.869 1069 D CB 1.367 42.224 40.800 0.097 0.000 1.032 1069 D HN 0.847 nan 8.370 nan 0.000 0.506 1070 A N 3.900 126.863 122.820 0.238 0.000 2.032 1070 A HA -0.117 4.210 4.320 0.013 0.000 0.221 1070 A C 2.069 179.730 177.584 0.128 0.000 1.165 1070 A CA 1.922 54.105 52.037 0.244 0.000 0.645 1070 A CB -0.368 18.741 19.000 0.181 0.000 0.807 1070 A HN 0.627 nan 8.150 nan 0.000 0.453 1071 A N -0.684 122.189 122.820 0.089 0.000 1.873 1071 A HA -0.193 4.134 4.320 0.013 0.000 0.215 1071 A C 2.109 179.722 177.584 0.050 0.000 1.186 1071 A CA 1.523 53.593 52.037 0.056 0.000 0.616 1071 A CB -0.547 18.477 19.000 0.039 0.000 0.823 1071 A HN 0.647 nan 8.150 nan 0.000 0.442 1072 Q N -0.282 119.554 119.800 0.059 0.000 2.124 1072 Q HA -0.112 4.235 4.340 0.013 0.000 0.202 1072 Q C 2.080 178.099 176.000 0.031 0.000 0.977 1072 Q CA 1.370 57.198 55.803 0.041 0.000 0.850 1072 Q CB -0.390 28.376 28.738 0.048 0.000 0.901 1072 Q HN 0.679 nan 8.270 nan 0.000 0.429 1073 L N 0.231 121.481 121.223 0.044 0.000 2.046 1073 L HA -0.202 4.146 4.340 0.013 0.000 0.208 1073 L C 2.686 179.561 176.870 0.008 0.000 1.077 1073 L CA 1.302 56.149 54.840 0.011 0.000 0.747 1073 L CB -0.524 41.531 42.059 -0.007 0.000 0.896 1073 L HN 0.224 nan 8.230 nan 0.000 0.432 1074 R N 0.816 121.329 120.500 0.022 0.000 2.081 1074 R HA -0.158 4.190 4.340 0.013 0.000 0.235 1074 R C 2.282 178.582 176.300 0.001 0.000 1.131 1074 R CA 1.426 57.534 56.100 0.013 0.000 0.960 1074 R CB -0.177 30.137 30.300 0.023 0.000 0.856 1074 R HN 0.301 nan 8.270 nan 0.000 0.436 1075 I N 0.773 121.346 120.570 0.004 0.000 2.202 1075 I HA -0.296 3.881 4.170 0.013 0.000 0.242 1075 I C 2.240 178.350 176.117 -0.011 0.000 1.091 1075 I CA 1.096 62.395 61.300 -0.002 0.000 1.368 1075 I CB -0.263 37.739 38.000 0.003 0.000 1.058 1075 I HN 0.232 nan 8.210 nan 0.000 0.410 1076 L N 0.773 121.989 121.223 -0.012 0.000 2.043 1076 L HA -0.238 4.109 4.340 0.013 0.000 0.212 1076 L C 2.647 179.496 176.870 -0.034 0.000 1.075 1076 L CA 1.502 56.331 54.840 -0.019 0.000 0.752 1076 L CB -0.663 41.386 42.059 -0.016 0.000 0.891 1076 L HN 0.262 nan 8.230 nan 0.000 0.432 1077 A N -0.399 122.395 122.820 -0.045 0.000 2.209 1077 A HA 0.200 4.527 4.320 0.013 0.000 0.212 1077 A C 1.686 179.221 177.584 -0.081 0.000 1.158 1077 A CA 0.868 52.853 52.037 -0.087 0.000 0.742 1077 A CB -0.894 18.057 19.000 -0.083 0.000 0.790 1077 A HN 0.540 nan 8.150 nan 0.000 0.472 1078 G N 0.409 109.181 108.800 -0.048 0.000 2.634 1078 G HA2 -0.381 3.586 3.960 0.013 0.000 0.309 1078 G HA3 -0.381 3.586 3.960 0.013 0.000 0.309 1078 G C -0.375 174.503 174.900 -0.037 0.000 1.265 1078 G CA 0.682 45.760 45.100 -0.038 0.000 0.998 1078 G HN 0.400 nan 8.290 nan 0.000 0.551 1079 P HA -0.198 nan 4.420 nan 0.000 0.217 1079 P C 1.863 179.144 177.300 -0.032 0.000 1.162 1079 P CA 3.564 66.647 63.100 -0.030 0.000 0.901 1079 P CB -0.546 31.137 31.700 -0.030 0.000 0.793 1080 A N -0.802 121.986 122.820 -0.053 0.000 2.168 1080 A HA 0.240 4.567 4.320 0.013 0.000 0.215 1080 A C 1.725 179.289 177.584 -0.034 0.000 1.152 1080 A CA 1.363 53.371 52.037 -0.048 0.000 0.716 1080 A CB -1.529 17.420 19.000 -0.085 0.000 0.794 1080 A HN 0.414 nan 8.150 nan 0.000 0.465 1081 G N 0.206 108.985 108.800 -0.035 0.000 2.684 1081 G HA2 -0.456 3.512 3.960 0.013 0.000 0.332 1081 G HA3 -0.456 3.512 3.960 0.013 0.000 0.332 1081 G C 0.658 175.554 174.900 -0.007 0.000 1.306 1081 G CA 0.786 45.876 45.100 -0.017 0.000 1.002 1081 G HN 0.337 nan 8.290 nan 0.000 0.545 1082 D N 0.142 120.549 120.400 0.011 0.000 2.265 1082 D HA -0.027 4.621 4.640 0.013 0.000 0.208 1082 D C 2.571 178.893 176.300 0.038 0.000 0.977 1082 D CA 1.448 55.465 54.000 0.028 0.000 0.871 1082 D CB -0.399 40.422 40.800 0.033 0.000 0.925 1082 D HN 0.316 nan 8.370 nan 0.000 0.485 1083 S N 0.141 115.857 115.700 0.028 0.000 2.387 1083 S HA -0.156 4.321 4.470 0.013 0.000 0.230 1083 S C 1.444 176.088 174.600 0.072 0.000 1.035 1083 S CA 1.085 59.311 58.200 0.043 0.000 1.014 1083 S CB -0.014 63.201 63.200 0.025 0.000 0.836 1083 S HN 0.168 nan 8.310 nan 0.000 0.466 1084 N N 0.408 119.125 118.700 0.029 0.000 2.280 1084 N HA 0.197 4.945 4.740 0.013 0.000 0.192 1084 N C -0.651 174.947 175.510 0.146 0.000 1.109 1084 N CA 0.057 53.137 53.050 0.051 0.000 0.855 1084 N CB 0.671 38.979 38.487 -0.299 0.000 0.974 1084 N HN 0.174 nan 8.380 nan 0.000 0.482 1085 V N 1.077 121.051 119.914 0.100 0.000 2.509 1085 V HA 0.360 4.488 4.120 0.013 0.000 0.284 1085 V C 0.171 176.327 176.094 0.104 0.000 1.047 1085 V CA -0.614 61.739 62.300 0.087 0.000 0.952 1085 V CB 2.089 33.935 31.823 0.038 0.000 0.988 1085 V HN -0.233 nan 8.190 nan 0.000 0.469 1086 V N 5.042 125.000 119.914 0.074 0.000 2.588 1086 V HA 0.479 4.606 4.120 0.013 0.000 0.304 1086 V C -0.311 175.757 176.094 -0.044 0.000 1.042 1086 V CA -0.958 61.367 62.300 0.042 0.000 0.877 1086 V CB 1.973 33.825 31.823 0.048 0.000 0.996 1086 V HN 0.851 nan 8.190 nan 0.000 0.425 1087 K N 5.401 125.792 120.400 -0.014 0.000 2.323 1087 K HA 0.723 5.050 4.320 0.013 0.000 0.259 1087 K C -1.324 175.278 176.600 0.004 0.000 0.947 1087 K CA -0.439 55.844 56.287 -0.006 0.000 0.819 1087 K CB 1.981 34.548 32.500 0.112 0.000 1.109 1087 K HN 0.494 nan 8.250 nan 0.000 0.429 1088 L N 3.159 124.370 121.223 -0.020 0.000 2.329 1088 L HA 0.268 4.616 4.340 0.013 0.000 0.279 1088 L C 1.279 178.163 176.870 0.025 0.000 1.014 1088 L CA -0.739 54.083 54.840 -0.030 0.000 0.814 1088 L CB 1.766 43.756 42.059 -0.114 0.000 1.257 1088 L HN 0.608 nan 8.230 nan 0.000 0.424 1089 Q N 1.938 121.744 119.800 0.011 0.000 2.083 1089 Q HA 0.038 4.386 4.340 0.013 0.000 0.198 1089 Q C 0.095 176.094 176.000 -0.002 0.000 0.969 1089 Q CA 1.177 56.992 55.803 0.021 0.000 0.838 1089 Q CB 0.236 28.979 28.738 0.009 0.000 0.900 1089 Q HN 0.570 nan 8.270 nan 0.000 0.436 1090 R N -0.314 120.157 120.500 -0.049 0.000 2.740 1090 R HA 0.229 4.577 4.340 0.013 0.000 0.282 1090 R C 0.920 177.103 176.300 -0.196 0.000 0.969 1090 R CA -0.440 55.602 56.100 -0.098 0.000 0.918 1090 R CB 1.172 31.424 30.300 -0.079 0.000 1.175 1090 R HN -0.049 nan 8.270 nan 0.000 0.464 1091 I N 1.915 122.274 120.570 -0.352 0.000 2.264 1091 I HA -0.224 3.954 4.170 0.013 0.000 0.248 1091 I C 1.131 177.052 176.117 -0.328 0.000 1.111 1091 I CA 1.869 62.861 61.300 -0.514 0.000 1.382 1091 I CB 0.004 37.365 38.000 -1.066 0.000 1.060 1091 I HN 0.656 nan 8.210 nan 0.000 0.418 1092 E N 0.405 120.463 120.200 -0.237 0.000 2.401 1092 E HA -0.161 4.196 4.350 0.013 0.000 0.199 1092 E C 1.451 177.980 176.600 -0.118 0.000 1.023 1092 E CA 0.965 57.275 56.400 -0.149 0.000 0.859 1092 E CB -0.271 29.369 29.700 -0.100 0.000 0.780 1092 E HN 0.553 nan 8.360 nan 0.000 0.523 1093 D N -0.314 120.006 120.400 -0.134 0.000 2.348 1093 D HA -0.029 4.618 4.640 0.013 0.000 0.211 1093 D C 1.656 177.875 176.300 -0.135 0.000 0.998 1093 D CA 0.066 54.001 54.000 -0.108 0.000 0.873 1093 D CB 0.198 40.942 40.800 -0.094 0.000 0.925 1093 D HN 0.138 nan 8.370 nan 0.000 0.524 1094 L N 2.427 123.535 121.223 -0.192 0.000 1.948 1094 L HA -0.079 4.269 4.340 0.013 0.000 0.212 1094 L C -0.828 175.982 176.870 -0.100 0.000 1.074 1094 L CA 2.143 56.825 54.840 -0.264 0.000 0.753 1094 L CB -1.556 40.284 42.059 -0.364 0.000 0.888 1094 L HN -0.053 nan 8.230 nan 0.000 0.432 1095 P HA -0.092 nan 4.420 nan 0.000 0.218 1095 P C 0.706 178.045 177.300 0.066 0.000 1.148 1095 P CA 1.054 64.223 63.100 0.114 0.000 0.822 1095 P CB -0.463 31.268 31.700 0.053 0.000 0.784 1099 T N 0.328 114.916 114.554 0.057 0.000 2.614 1099 T HA -0.094 4.264 4.350 0.013 0.000 0.263 1099 T C 1.046 175.764 174.700 0.031 0.000 1.055 1099 T CA 1.657 63.774 62.100 0.030 0.000 1.162 1099 T CB -0.464 68.415 68.868 0.017 0.000 0.863 1099 T HN 0.243 nan 8.240 nan 0.000 0.414 1100 L N 3.243 124.485 121.223 0.031 0.000 2.774 1100 L HA 0.418 4.765 4.340 0.013 0.000 0.279 1100 L C 1.005 177.897 176.870 0.038 0.000 1.137 1100 L CA 1.179 56.035 54.840 0.027 0.000 1.021 1100 L CB -1.398 40.674 42.059 0.021 0.000 1.366 1100 L HN 0.906 nan 8.230 nan 0.000 0.471 1101 G N 4.361 113.179 108.800 0.029 0.000 2.752 1101 G HA2 -0.308 3.659 3.960 0.013 0.000 0.234 1101 G HA3 -0.308 3.659 3.960 0.013 0.000 0.234 1101 G C 0.411 175.347 174.900 0.060 0.000 1.367 1101 G CA 0.103 45.221 45.100 0.030 0.000 0.879 1101 G HN 0.689 nan 8.290 nan 0.000 0.563 1102 N N 0.018 118.760 118.700 0.069 0.000 2.200 1102 N HA 0.160 4.908 4.740 0.013 0.000 0.224 1102 N C 2.025 177.648 175.510 0.189 0.000 1.179 1102 N CA 0.746 53.891 53.050 0.158 0.000 0.877 1102 N CB 0.648 39.304 38.487 0.282 0.000 1.072 1102 N HN 0.475 nan 8.380 nan 0.000 0.519 1103 S N 1.214 116.977 115.700 0.104 0.000 2.393 1103 S HA -0.227 4.250 4.470 0.013 0.000 0.235 1103 S C 1.573 176.268 174.600 0.159 0.000 1.061 1103 S CA 1.358 59.617 58.200 0.098 0.000 1.129 1103 S CB -0.508 62.751 63.200 0.099 0.000 1.011 1103 S HN 0.466 nan 8.310 nan 0.000 0.436 1104 F N 1.760 121.747 119.950 0.061 0.000 2.146 1104 F HA 0.011 4.546 4.527 0.012 0.000 0.298 1104 F C 1.981 177.787 175.800 0.010 0.000 1.096 1104 F CA 0.760 58.788 58.000 0.047 0.000 1.275 1104 F CB -0.592 38.452 39.000 0.074 0.000 1.008 1104 F HN 0.073 nan 8.300 nan 0.000 0.480 1105 L N 0.431 121.605 121.223 -0.082 0.000 2.043 1105 L HA -0.270 4.078 4.340 0.013 0.000 0.212 1105 L C 2.227 178.901 176.870 -0.327 0.000 1.075 1105 L CA 2.062 56.734 54.840 -0.280 0.000 0.752 1105 L CB -1.183 40.779 42.059 -0.161 0.000 0.891 1105 L HN 0.180 nan 8.230 nan 0.000 0.432 1106 H N -1.252 117.700 119.070 -0.197 0.000 2.561 1106 H HA -0.061 4.503 4.556 0.013 0.000 0.278 1106 H C 2.057 177.294 175.328 -0.152 0.000 1.014 1106 H CA 0.732 56.696 56.048 -0.141 0.000 1.211 1106 H CB -0.006 29.713 29.762 -0.071 0.000 1.365 1106 H HN 0.316 nan 8.280 nan 0.000 0.594 1107 K N 0.442 120.738 120.400 -0.173 0.000 1.985 1107 K HA -0.083 4.245 4.320 0.013 0.000 0.210 1107 K C 1.665 178.185 176.600 -0.134 0.000 1.047 1107 K CA 1.515 57.715 56.287 -0.146 0.000 0.932 1107 K CB -0.103 32.206 32.500 -0.318 0.000 0.716 1107 K HN 0.346 nan 8.250 nan 0.000 0.439 1108 L N -1.307 119.633 121.223 -0.471 0.000 2.599 1108 L HA 0.173 4.520 4.340 0.013 0.000 0.230 1108 L C 1.094 177.903 176.870 -0.101 0.000 1.141 1108 L CA -0.246 54.455 54.840 -0.231 0.000 0.877 1108 L CB -0.219 41.551 42.059 -0.481 0.000 1.009 1108 L HN 0.052 nan 8.230 nan 0.000 0.447 1109 c N -1.258 117.248 118.600 -0.157 0.000 2.857 1109 c HA 0.861 5.438 4.570 0.013 0.000 0.397 1109 c C 0.543 174.584 174.090 -0.082 0.000 1.558 1109 c CA -0.022 56.218 56.329 -0.148 0.000 1.694 1109 c CB 2.109 44.445 42.510 -0.290 0.000 2.120 1109 c HN 0.576 nan 8.230 nan 0.000 0.475 1110 S N 0.000 115.648 115.700 -0.086 0.000 2.498 1110 S HA 0.000 4.478 4.470 0.013 0.000 0.327 1110 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 1110 S CB 0.000 63.207 63.200 0.012 0.000 0.593 1110 S HN 0.000 nan 8.310 nan 0.000 0.517