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 2q8q_1_A DATA FIRST_RESID 32 DATA SEQUENCE GEFRIVPTTV ALTMTLDKLD LPIVGKPTSY KTLPNRYKDV PEIGQPMEPN DATA SEQUENCE VEAVKKLKPT HVLSVSTIKD EMQPFYKQLN MKGYFYDFDS LKGMQKSITQ DATA SEQUENCE LGDQFNRKAQ AKELNDHLNS VKQKIENKAA KQKKHPKVLI LMGVPGSYLV DATA SEQUENCE ATDKSYIGDL VKIAGGENVI KVKDRQYISS NTENLLNINP DIILRLPHGM DATA SEQUENCE PEEVKKMFQK EFKQNDIWKH FKAVKNNHVY DLEEVPFGIT ANVDADKAMT DATA SEQUENCE QLYDLFYK 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 32 G HA2 0.000 nan 3.960 nan 0.000 0.244 32 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 32 G C 0.000 174.523 174.900 -0.628 0.000 0.946 32 G CA 0.000 44.915 45.100 -0.308 0.000 0.502 33 E N 0.939 120.908 120.200 -0.385 0.000 2.324 33 E HA 0.409 4.759 4.350 -0.001 0.000 0.271 33 E C -0.953 175.485 176.600 -0.270 0.000 1.028 33 E CA -0.064 56.139 56.400 -0.327 0.000 0.890 33 E CB 0.657 30.283 29.700 -0.123 0.000 1.004 33 E HN 0.141 nan 8.360 nan 0.000 0.431 34 F N 2.244 122.240 119.950 0.077 0.000 2.421 34 F HA 0.393 4.920 4.527 -0.001 0.000 0.337 34 F C 0.860 176.677 175.800 0.028 0.000 1.105 34 F CA -0.699 57.355 58.000 0.090 0.000 1.049 34 F CB 1.054 40.084 39.000 0.051 0.000 1.139 34 F HN 0.075 nan 8.300 nan 0.000 0.479 35 R N 4.078 124.732 120.500 0.256 0.000 2.407 35 R HA 0.543 4.883 4.340 -0.001 0.000 0.298 35 R C -1.316 175.030 176.300 0.077 0.000 1.166 35 R CA -0.399 55.769 56.100 0.114 0.000 1.006 35 R CB 1.316 31.669 30.300 0.089 0.000 1.145 35 R HN 0.587 nan 8.270 nan 0.000 0.538 36 I N 2.810 123.351 120.570 -0.048 0.000 2.354 36 I HA 0.269 4.439 4.170 -0.001 0.000 0.292 36 I C 0.017 176.056 176.117 -0.130 0.000 0.989 36 I CA -1.087 60.127 61.300 -0.143 0.000 1.188 36 I CB 2.036 39.771 38.000 -0.441 0.000 1.342 36 I HN 0.205 nan 8.210 nan 0.000 0.457 37 V N 8.071 127.945 119.914 -0.066 0.000 2.326 37 V HA 0.564 4.684 4.120 -0.001 0.000 0.281 37 V C -2.482 173.568 176.094 -0.074 0.000 1.015 37 V CA -2.078 60.176 62.300 -0.078 0.000 0.823 37 V CB 1.421 33.226 31.823 -0.029 0.000 1.009 37 V HN 0.504 nan 8.190 nan 0.000 0.436 38 P HA 0.237 nan 4.420 nan 0.000 0.276 38 P C 0.599 177.828 177.300 -0.119 0.000 1.235 38 P CA 0.156 63.173 63.100 -0.140 0.000 0.772 38 P CB 1.406 32.980 31.700 -0.210 0.000 0.871 39 T N -1.357 113.142 114.554 -0.091 0.000 3.040 39 T HA 0.102 4.452 4.350 -0.001 0.000 0.250 39 T C 0.774 175.394 174.700 -0.134 0.000 1.058 39 T CA 0.243 62.269 62.100 -0.122 0.000 0.988 39 T CB -0.459 68.314 68.868 -0.158 0.000 0.993 39 T HN 0.525 nan 8.240 nan 0.000 0.519 40 T N -1.360 113.112 114.554 -0.137 0.000 2.942 40 T HA 0.607 4.957 4.350 -0.001 0.000 0.289 40 T C 1.221 175.827 174.700 -0.157 0.000 1.044 40 T CA -0.565 61.447 62.100 -0.147 0.000 1.023 40 T CB 1.761 70.533 68.868 -0.161 0.000 1.123 40 T HN -0.159 nan 8.240 nan 0.000 0.512 41 V N 1.565 121.396 119.914 -0.139 0.000 2.358 41 V HA -0.042 4.078 4.120 -0.001 0.000 0.246 41 V C 3.166 179.191 176.094 -0.115 0.000 1.047 41 V CA 2.230 64.461 62.300 -0.115 0.000 1.035 41 V CB -1.587 30.173 31.823 -0.106 0.000 0.658 41 V HN 1.073 nan 8.190 nan 0.000 0.452 42 A N -0.098 122.630 122.820 -0.153 0.000 1.908 42 A HA -0.191 4.128 4.320 -0.001 0.000 0.218 42 A C 2.242 179.679 177.584 -0.245 0.000 1.181 42 A CA 1.953 53.882 52.037 -0.180 0.000 0.627 42 A CB -0.581 18.272 19.000 -0.246 0.000 0.818 42 A HN 0.502 nan 8.150 nan 0.000 0.445 43 L N -0.865 120.137 121.223 -0.370 0.000 2.046 43 L HA -0.165 4.175 4.340 -0.001 0.000 0.208 43 L C 2.832 179.598 176.870 -0.173 0.000 1.077 43 L CA 1.786 56.433 54.840 -0.321 0.000 0.747 43 L CB -0.879 40.987 42.059 -0.323 0.000 0.896 43 L HN 0.359 nan 8.230 nan 0.000 0.432 44 T N -0.394 114.073 114.554 -0.145 0.000 2.720 44 T HA -0.248 4.102 4.350 -0.001 0.000 0.268 44 T C 1.877 176.616 174.700 0.065 0.000 1.037 44 T CA 1.598 63.649 62.100 -0.082 0.000 1.144 44 T CB -0.205 68.612 68.868 -0.084 0.000 0.864 44 T HN 0.238 nan 8.240 nan 0.000 0.444 45 M N 0.695 120.311 119.600 0.027 0.000 2.296 45 M HA -0.064 4.416 4.480 -0.001 0.000 0.265 45 M C 2.459 178.787 176.300 0.045 0.000 1.064 45 M CA 1.131 56.459 55.300 0.048 0.000 1.109 45 M CB -0.448 32.163 32.600 0.019 0.000 1.396 45 M HN 0.205 nan 8.290 nan 0.000 0.430 46 T N 0.945 115.520 114.554 0.035 0.000 2.812 46 T HA -0.030 4.319 4.350 -0.001 0.000 0.264 46 T C 1.779 176.492 174.700 0.022 0.000 1.042 46 T CA 1.003 63.132 62.100 0.049 0.000 1.140 46 T CB -0.254 68.678 68.868 0.108 0.000 0.870 46 T HN 0.319 nan 8.240 nan 0.000 0.445 47 L N 0.982 122.208 121.223 0.004 0.000 2.083 47 L HA -0.106 4.233 4.340 -0.001 0.000 0.209 47 L C 2.503 179.431 176.870 0.097 0.000 1.083 47 L CA 1.419 56.261 54.840 0.004 0.000 0.752 47 L CB -0.566 41.448 42.059 -0.075 0.000 0.899 47 L HN 0.283 nan 8.230 nan 0.000 0.433 48 D N 0.127 120.618 120.400 0.153 0.000 2.097 48 D HA -0.196 4.443 4.640 -0.001 0.000 0.195 48 D C 2.148 178.437 176.300 -0.018 0.000 0.989 48 D CA 1.135 55.154 54.000 0.033 0.000 0.827 48 D CB 0.194 40.956 40.800 -0.063 0.000 0.966 48 D HN -0.051 nan 8.370 nan 0.000 0.456 49 K N -0.274 120.124 120.400 -0.003 0.000 2.152 49 K HA -0.097 4.223 4.320 -0.001 0.000 0.206 49 K C 1.589 178.184 176.600 -0.008 0.000 1.048 49 K CA 0.502 56.781 56.287 -0.013 0.000 0.933 49 K CB -0.273 32.226 32.500 -0.002 0.000 0.721 49 K HN 0.284 nan 8.250 nan 0.000 0.447 50 L N 0.840 122.066 121.223 0.004 0.000 2.591 50 L HA 0.015 4.355 4.340 -0.001 0.000 0.228 50 L C -0.043 176.833 176.870 0.010 0.000 1.133 50 L CA 0.540 55.385 54.840 0.008 0.000 0.880 50 L CB -0.838 41.228 42.059 0.012 0.000 1.033 50 L HN 0.230 nan 8.230 nan 0.000 0.450 51 D N -0.081 120.321 120.400 0.003 0.000 2.775 51 D HA -0.234 4.406 4.640 -0.001 0.000 0.235 51 D C -0.420 175.893 176.300 0.022 0.000 1.120 51 D CA 0.563 54.563 54.000 0.000 0.000 0.708 51 D CB -1.130 39.668 40.800 -0.002 0.000 1.084 51 D HN 0.161 nan 8.370 nan 0.000 0.434 52 L N 0.770 122.017 121.223 0.040 0.000 2.322 52 L HA 0.563 4.902 4.340 -0.001 0.000 0.281 52 L C -1.710 175.218 176.870 0.098 0.000 1.014 52 L CA -1.699 53.157 54.840 0.027 0.000 0.815 52 L CB 1.844 43.861 42.059 -0.070 0.000 1.247 52 L HN -0.091 nan 8.230 nan 0.000 0.421 53 P HA 0.272 nan 4.420 nan 0.000 0.274 53 P C -1.028 176.255 177.300 -0.029 0.000 1.231 53 P CA -0.163 62.999 63.100 0.104 0.000 0.790 53 P CB 1.174 32.911 31.700 0.062 0.000 0.951 54 I N -0.921 119.591 120.570 -0.096 0.000 2.934 54 I HA 0.448 4.618 4.170 -0.001 0.000 0.306 54 I C 0.757 176.787 176.117 -0.144 0.000 1.110 54 I CA -1.174 59.985 61.300 -0.236 0.000 1.019 54 I CB 2.311 40.002 38.000 -0.514 0.000 1.227 54 I HN 0.134 nan 8.210 nan 0.000 0.434 55 V N 0.160 120.003 119.914 -0.119 0.000 3.621 55 V HA 0.643 4.763 4.120 -0.001 0.000 0.263 55 V C 0.607 176.658 176.094 -0.072 0.000 1.272 55 V CA 0.721 62.982 62.300 -0.065 0.000 1.080 55 V CB -0.231 31.576 31.823 -0.026 0.000 0.816 55 V HN 1.015 nan 8.190 nan 0.000 0.451 56 G N 0.664 109.398 108.800 -0.110 0.000 2.690 56 G HA2 0.658 4.617 3.960 -0.001 0.000 0.293 56 G HA3 0.658 4.617 3.960 -0.001 0.000 0.293 56 G C -1.410 173.398 174.900 -0.153 0.000 1.399 56 G CA -0.727 44.313 45.100 -0.099 0.000 0.890 56 G HN 0.555 nan 8.290 nan 0.000 0.485 57 K N 0.337 120.659 120.400 -0.129 0.000 2.482 57 K HA 0.705 5.025 4.320 -0.001 0.000 0.257 57 K C -3.015 173.519 176.600 -0.110 0.000 0.969 57 K CA -1.913 54.284 56.287 -0.150 0.000 0.842 57 K CB 3.191 35.602 32.500 -0.148 0.000 1.359 57 K HN 0.314 nan 8.250 nan 0.000 0.441 58 P HA 0.011 nan 4.420 nan 0.000 0.269 58 P C -0.587 176.655 177.300 -0.096 0.000 1.215 58 P CA -0.049 62.984 63.100 -0.113 0.000 0.780 58 P CB 0.371 31.994 31.700 -0.129 0.000 0.898 59 T N 1.359 115.858 114.554 -0.091 0.000 2.794 59 T HA 0.390 4.740 4.350 -0.001 0.000 0.296 59 T C 0.269 174.902 174.700 -0.111 0.000 0.949 59 T CA 0.181 62.235 62.100 -0.077 0.000 1.101 59 T CB -0.056 68.778 68.868 -0.057 0.000 0.905 59 T HN 0.474 nan 8.240 nan 0.000 0.516 60 S N 1.793 117.424 115.700 -0.114 0.000 2.537 60 S HA 0.334 4.803 4.470 -0.001 0.000 0.271 60 S C 0.038 174.555 174.600 -0.139 0.000 1.148 60 S CA -0.897 57.172 58.200 -0.219 0.000 0.868 60 S CB 0.745 63.796 63.200 -0.249 0.000 1.115 60 S HN 0.759 nan 8.310 nan 0.000 0.461 61 Y N 1.607 121.891 120.300 -0.027 0.000 2.490 61 Y HA 0.501 5.050 4.550 -0.001 0.000 0.281 61 Y C 0.516 176.408 175.900 -0.013 0.000 1.174 61 Y CA -0.543 57.545 58.100 -0.020 0.000 1.295 61 Y CB -0.164 38.282 38.460 -0.025 0.000 1.062 61 Y HN 0.297 nan 8.280 nan 0.000 0.522 62 K N 1.405 121.766 120.400 -0.064 0.000 2.154 62 K HA 0.211 4.530 4.320 -0.001 0.000 0.264 62 K C 0.024 176.638 176.600 0.024 0.000 1.008 62 K CA -0.472 55.831 56.287 0.027 0.000 0.937 62 K CB 0.766 33.217 32.500 -0.082 0.000 1.002 62 K HN 0.021 nan 8.250 nan 0.000 0.469 63 T N 2.882 117.461 114.554 0.042 0.000 2.867 63 T HA 0.089 4.439 4.350 -0.001 0.000 0.297 63 T C 0.290 174.997 174.700 0.012 0.000 0.989 63 T CA 0.078 62.193 62.100 0.025 0.000 1.159 63 T CB -0.051 68.831 68.868 0.023 0.000 0.928 63 T HN 0.248 nan 8.240 nan 0.000 0.538 64 L N 4.422 125.655 121.223 0.016 0.000 2.322 64 L HA 0.491 4.830 4.340 -0.001 0.000 0.269 64 L C -1.963 174.919 176.870 0.020 0.000 1.012 64 L CA -2.697 52.164 54.840 0.035 0.000 0.815 64 L CB 0.920 43.017 42.059 0.062 0.000 1.295 64 L HN 0.373 nan 8.230 nan 0.000 0.438 65 P HA 0.036 nan 4.420 nan 0.000 0.266 65 P C -0.029 177.186 177.300 -0.142 0.000 1.195 65 P CA 0.050 63.083 63.100 -0.113 0.000 0.768 65 P CB 0.516 32.061 31.700 -0.258 0.000 0.838 66 N N 2.481 121.097 118.700 -0.140 0.000 2.223 66 N HA -0.176 4.564 4.740 -0.001 0.000 0.185 66 N C 1.596 177.025 175.510 -0.135 0.000 1.016 66 N CA 1.098 54.087 53.050 -0.102 0.000 0.863 66 N CB -0.158 38.280 38.487 -0.082 0.000 0.983 66 N HN 0.382 nan 8.380 nan 0.000 0.429 67 R N -1.182 119.155 120.500 -0.271 0.000 2.237 67 R HA -0.102 4.237 4.340 -0.001 0.000 0.219 67 R C 0.394 176.600 176.300 -0.157 0.000 1.080 67 R CA 1.108 57.044 56.100 -0.275 0.000 0.995 67 R CB -0.431 29.635 30.300 -0.391 0.000 0.875 67 R HN 0.274 nan 8.270 nan 0.000 0.462 68 Y N 1.928 122.209 120.300 -0.032 0.000 2.524 68 Y HA 0.208 4.758 4.550 -0.001 0.000 0.266 68 Y C 1.509 177.391 175.900 -0.029 0.000 1.180 68 Y CA -0.891 57.188 58.100 -0.034 0.000 1.244 68 Y CB 0.132 38.566 38.460 -0.043 0.000 1.125 68 Y HN 0.184 nan 8.280 nan 0.000 0.524 69 K N -0.576 119.877 120.400 0.087 0.000 2.103 69 K HA -0.158 4.161 4.320 -0.001 0.000 0.207 69 K C 0.468 177.094 176.600 0.043 0.000 1.048 69 K CA 2.114 58.430 56.287 0.049 0.000 0.930 69 K CB -0.066 32.444 32.500 0.016 0.000 0.716 69 K HN 0.033 nan 8.250 nan 0.000 0.444 70 D N 1.368 121.796 120.400 0.046 0.000 2.339 70 D HA 0.000 4.640 4.640 -0.001 0.000 0.217 70 D C 0.313 176.631 176.300 0.030 0.000 1.050 70 D CA 0.224 54.243 54.000 0.031 0.000 0.856 70 D CB 0.547 41.361 40.800 0.024 0.000 0.922 70 D HN 0.219 nan 8.370 nan 0.000 0.518 71 V N 0.722 120.661 119.914 0.042 0.000 2.649 71 V HA 0.356 4.476 4.120 -0.001 0.000 0.292 71 V C -2.484 173.606 176.094 -0.006 0.000 1.055 71 V CA -1.520 60.786 62.300 0.011 0.000 1.023 71 V CB 1.334 33.148 31.823 -0.015 0.000 0.992 71 V HN -0.166 nan 8.190 nan 0.000 0.480 72 P HA 0.261 nan 4.420 nan 0.000 0.272 72 P C -0.575 176.708 177.300 -0.030 0.000 1.223 72 P CA -0.135 62.955 63.100 -0.017 0.000 0.784 72 P CB 0.623 32.315 31.700 -0.014 0.000 0.923 73 E N 1.011 121.195 120.200 -0.026 0.000 2.301 73 E HA 0.190 4.540 4.350 -0.001 0.000 0.275 73 E C 0.439 177.020 176.600 -0.033 0.000 1.030 73 E CA -0.399 55.979 56.400 -0.036 0.000 0.852 73 E CB 0.454 30.135 29.700 -0.031 0.000 1.060 73 E HN 0.373 nan 8.360 nan 0.000 0.401 74 I N -0.754 119.791 120.570 -0.043 0.000 4.009 74 I HA 0.445 4.614 4.170 -0.001 0.000 0.331 74 I C 0.466 176.560 176.117 -0.038 0.000 1.462 74 I CA -0.339 60.944 61.300 -0.029 0.000 1.117 74 I CB 0.579 38.570 38.000 -0.016 0.000 1.091 74 I HN 0.563 nan 8.210 nan 0.000 0.410 75 G N 0.471 109.239 108.800 -0.053 0.000 2.497 75 G HA2 -0.069 3.891 3.960 -0.001 0.000 0.686 75 G HA3 -0.069 3.891 3.960 -0.001 0.000 0.686 75 G C -1.085 173.759 174.900 -0.092 0.000 1.288 75 G CA -1.027 44.035 45.100 -0.062 0.000 0.899 75 G HN 0.345 nan 8.290 nan 0.000 0.608 76 Q N 0.655 120.402 119.800 -0.089 0.000 2.364 76 Q HA 0.248 4.588 4.340 -0.001 0.000 0.267 76 Q C -1.358 174.563 176.000 -0.132 0.000 0.999 76 Q CA -0.961 54.781 55.803 -0.103 0.000 0.886 76 Q CB 1.155 29.846 28.738 -0.078 0.000 1.243 76 Q HN 0.288 nan 8.270 nan 0.000 0.415 77 P HA -0.215 nan 4.420 nan 0.000 0.216 77 P C 0.751 177.968 177.300 -0.139 0.000 1.150 77 P CA 1.676 64.693 63.100 -0.138 0.000 0.843 77 P CB 0.191 31.832 31.700 -0.100 0.000 0.787 78 M N -1.094 118.452 119.600 -0.090 0.000 2.506 78 M HA -0.020 4.460 4.480 -0.001 0.000 0.260 78 M C 0.240 176.478 176.300 -0.103 0.000 1.104 78 M CA 1.053 56.317 55.300 -0.060 0.000 1.112 78 M CB -0.113 32.489 32.600 0.003 0.000 1.401 78 M HN 0.011 nan 8.290 nan 0.000 0.473 79 E N -0.216 119.898 120.200 -0.143 0.000 3.284 79 E HA 0.332 4.681 4.350 -0.001 0.000 0.277 79 E C -2.839 173.647 176.600 -0.189 0.000 1.218 79 E CA -1.749 54.562 56.400 -0.148 0.000 0.925 79 E CB 0.195 29.864 29.700 -0.051 0.000 1.409 79 E HN 0.015 nan 8.360 nan 0.000 0.388 80 P HA 0.002 nan 4.420 nan 0.000 0.272 80 P C -0.412 176.874 177.300 -0.022 0.000 1.223 80 P CA -0.415 62.506 63.100 -0.298 0.000 0.784 80 P CB 0.564 31.897 31.700 -0.612 0.000 0.923 81 N N 1.861 120.590 118.700 0.048 0.000 2.401 81 N HA 0.014 4.754 4.740 -0.001 0.000 0.255 81 N C 1.137 176.749 175.510 0.170 0.000 1.110 81 N CA 0.020 53.128 53.050 0.096 0.000 0.949 81 N CB 0.641 39.152 38.487 0.040 0.000 1.110 81 N HN -0.012 nan 8.380 nan 0.000 0.490 82 V N 3.924 123.950 119.914 0.188 0.000 2.282 82 V HA -0.240 3.880 4.120 -0.001 0.000 0.249 82 V C 2.124 178.225 176.094 0.012 0.000 1.057 82 V CA 1.803 64.144 62.300 0.068 0.000 1.032 82 V CB -0.457 31.353 31.823 -0.022 0.000 0.645 82 V HN 0.648 nan 8.190 nan 0.000 0.447 83 E N -0.226 119.986 120.200 0.019 0.000 2.152 83 E HA -0.040 4.310 4.350 -0.001 0.000 0.192 83 E C 2.141 178.748 176.600 0.011 0.000 0.983 83 E CA 1.141 57.544 56.400 0.005 0.000 0.818 83 E CB -0.407 29.296 29.700 0.005 0.000 0.758 83 E HN 0.547 nan 8.360 nan 0.000 0.467 84 A N -0.117 122.717 122.820 0.023 0.000 1.877 84 A HA -0.136 4.184 4.320 -0.001 0.000 0.216 84 A C 2.420 180.016 177.584 0.021 0.000 1.186 84 A CA 1.523 53.572 52.037 0.019 0.000 0.620 84 A CB -0.738 18.273 19.000 0.018 0.000 0.822 84 A HN 0.174 nan 8.150 nan 0.000 0.443 85 V N 0.369 120.307 119.914 0.041 0.000 2.295 85 V HA -0.273 3.846 4.120 -0.001 0.000 0.246 85 V C 2.443 178.546 176.094 0.014 0.000 1.049 85 V CA 2.307 64.633 62.300 0.044 0.000 1.024 85 V CB -0.655 31.231 31.823 0.105 0.000 0.648 85 V HN 0.519 nan 8.190 nan 0.000 0.447 86 K N -0.107 120.289 120.400 -0.005 0.000 2.209 86 K HA -0.235 4.085 4.320 -0.001 0.000 0.204 86 K C 2.190 178.787 176.600 -0.004 0.000 1.048 86 K CA 1.293 57.571 56.287 -0.015 0.000 0.940 86 K CB -0.174 32.308 32.500 -0.030 0.000 0.729 86 K HN 0.240 nan 8.250 nan 0.000 0.451 87 K N 1.145 121.545 120.400 0.000 0.000 2.283 87 K HA -0.038 4.282 4.320 -0.001 0.000 0.202 87 K C 1.542 178.144 176.600 0.003 0.000 1.048 87 K CA 0.758 57.046 56.287 0.002 0.000 0.948 87 K CB 0.115 32.616 32.500 0.002 0.000 0.742 87 K HN 0.071 nan 8.250 nan 0.000 0.458 88 L N 0.036 121.262 121.223 0.006 0.000 2.567 88 L HA 0.129 4.468 4.340 -0.001 0.000 0.225 88 L C -0.091 176.787 176.870 0.013 0.000 1.119 88 L CA -0.053 54.791 54.840 0.007 0.000 0.871 88 L CB -0.157 41.904 42.059 0.004 0.000 1.036 88 L HN 0.063 nan 8.230 nan 0.000 0.459 89 K N 0.068 120.476 120.400 0.014 0.000 3.451 89 K HA -0.154 4.165 4.320 -0.001 0.000 0.273 89 K C -2.274 174.346 176.600 0.034 0.000 0.944 89 K CA -0.198 56.100 56.287 0.019 0.000 0.734 89 K CB -1.321 31.188 32.500 0.016 0.000 1.437 89 K HN 0.249 nan 8.250 nan 0.000 0.454 90 P HA -0.000 nan 4.420 nan 0.000 0.274 90 P C 0.766 178.120 177.300 0.090 0.000 1.246 90 P CA -0.028 63.114 63.100 0.069 0.000 0.795 90 P CB 1.091 32.833 31.700 0.069 0.000 1.006 91 T N -2.752 111.897 114.554 0.157 0.000 3.034 91 T HA 0.108 4.458 4.350 -0.001 0.000 0.248 91 T C 0.188 174.870 174.700 -0.030 0.000 1.040 91 T CA 0.579 62.764 62.100 0.142 0.000 1.107 91 T CB -0.492 68.591 68.868 0.358 0.000 0.932 91 T HN 0.474 nan 8.240 nan 0.000 0.474 92 H N -0.033 119.136 119.070 0.164 0.000 2.782 92 H HA 0.699 5.255 4.556 -0.001 0.000 0.347 92 H C -1.472 173.937 175.328 0.136 0.000 1.038 92 H CA -0.696 55.457 56.048 0.175 0.000 1.255 92 H CB 2.123 31.951 29.762 0.110 0.000 1.623 92 H HN 0.049 nan 8.280 nan 0.000 0.525 93 V N 5.157 125.269 119.914 0.330 0.000 2.409 93 V HA 0.362 4.482 4.120 -0.001 0.000 0.291 93 V C -0.494 175.848 176.094 0.414 0.000 1.020 93 V CA -0.664 61.819 62.300 0.304 0.000 0.848 93 V CB 1.323 33.317 31.823 0.285 0.000 0.990 93 V HN 0.540 nan 8.190 nan 0.000 0.430 94 L N 3.828 125.216 121.223 0.275 0.000 2.341 94 L HA 0.780 5.120 4.340 -0.001 0.000 0.278 94 L C 0.088 177.095 176.870 0.228 0.000 1.005 94 L CA -0.057 54.961 54.840 0.297 0.000 0.818 94 L CB 1.898 44.086 42.059 0.215 0.000 1.259 94 L HN 0.671 nan 8.230 nan 0.000 0.418 95 S N 1.348 117.193 115.700 0.242 0.000 2.851 95 S HA 0.851 5.320 4.470 -0.001 0.000 0.317 95 S C -0.897 173.864 174.600 0.270 0.000 1.144 95 S CA -0.492 57.833 58.200 0.210 0.000 0.862 95 S CB 2.103 65.502 63.200 0.332 0.000 1.259 95 S HN 0.447 nan 8.310 nan 0.000 0.564 96 V N 0.681 120.772 119.914 0.295 0.000 3.046 96 V HA 0.683 4.803 4.120 -0.001 0.000 0.316 96 V C 1.053 177.380 176.094 0.389 0.000 1.104 96 V CA 0.089 62.578 62.300 0.314 0.000 1.006 96 V CB 1.163 33.065 31.823 0.130 0.000 1.058 96 V HN 1.053 nan 8.190 nan 0.000 0.440 97 S N 0.061 115.965 115.700 0.340 0.000 2.447 97 S HA -0.150 4.320 4.470 -0.001 0.000 0.233 97 S C 1.485 176.174 174.600 0.148 0.000 1.006 97 S CA 1.512 59.849 58.200 0.229 0.000 0.957 97 S CB -0.904 62.414 63.200 0.197 0.000 0.773 97 S HN 0.995 nan 8.310 nan 0.000 0.507 98 T N 3.060 117.718 114.554 0.175 0.000 2.833 98 T HA 0.074 4.423 4.350 -0.001 0.000 0.269 98 T C 1.375 176.147 174.700 0.121 0.000 1.054 98 T CA 1.435 63.626 62.100 0.151 0.000 1.135 98 T CB -0.612 68.366 68.868 0.184 0.000 0.869 98 T HN 0.829 nan 8.240 nan 0.000 0.466 99 I N -1.585 119.060 120.570 0.124 0.000 3.569 99 I HA 0.492 4.662 4.170 -0.001 0.000 0.334 99 I C 1.402 177.564 176.117 0.076 0.000 1.570 99 I CA -0.622 60.737 61.300 0.099 0.000 1.082 99 I CB 0.197 38.260 38.000 0.106 0.000 1.323 99 I HN -0.093 nan 8.210 nan 0.000 0.489 100 K N 1.860 122.243 120.400 -0.029 0.000 2.009 100 K HA -0.202 4.117 4.320 -0.001 0.000 0.210 100 K C 1.288 177.705 176.600 -0.306 0.000 1.049 100 K CA 2.510 58.570 56.287 -0.378 0.000 0.929 100 K CB 0.063 32.209 32.500 -0.591 0.000 0.714 100 K HN 0.381 nan 8.250 nan 0.000 0.440 101 D N 0.870 121.171 120.400 -0.164 0.000 2.123 101 D HA -0.179 4.461 4.640 -0.001 0.000 0.196 101 D C 1.792 178.087 176.300 -0.008 0.000 0.992 101 D CA 1.380 55.327 54.000 -0.089 0.000 0.833 101 D CB -0.196 40.575 40.800 -0.049 0.000 0.954 101 D HN 0.496 nan 8.370 nan 0.000 0.455 102 E N -0.044 120.172 120.200 0.026 0.000 2.427 102 E HA -0.061 4.289 4.350 -0.001 0.000 0.196 102 E C 1.582 178.252 176.600 0.117 0.000 1.028 102 E CA 0.318 56.756 56.400 0.063 0.000 0.864 102 E CB -0.189 29.544 29.700 0.055 0.000 0.813 102 E HN 0.282 nan 8.360 nan 0.000 0.514 103 M N 0.680 120.387 119.600 0.178 0.000 2.556 103 M HA 0.085 4.564 4.480 -0.001 0.000 0.245 103 M C 1.676 178.265 176.300 0.482 0.000 1.128 103 M CA 0.472 55.978 55.300 0.344 0.000 1.069 103 M CB -0.082 32.847 32.600 0.548 0.000 1.469 103 M HN 0.004 nan 8.290 nan 0.000 0.494 104 Q N 0.433 120.413 119.800 0.300 0.000 2.050 104 Q HA -0.101 4.239 4.340 -0.001 0.000 0.202 104 Q C -0.514 175.641 176.000 0.259 0.000 0.980 104 Q CA 1.599 57.571 55.803 0.281 0.000 0.840 104 Q CB -1.767 27.035 28.738 0.107 0.000 0.898 104 Q HN 0.334 nan 8.270 nan 0.000 0.424 105 P HA -0.170 nan 4.420 nan 0.000 0.216 105 P C 1.308 178.704 177.300 0.160 0.000 1.153 105 P CA 0.948 64.136 63.100 0.146 0.000 0.858 105 P CB -0.344 31.428 31.700 0.120 0.000 0.789 106 F N -0.538 119.445 119.950 0.055 0.000 2.043 106 F HA -0.279 4.247 4.527 -0.001 0.000 0.297 106 F C 2.103 177.861 175.800 -0.069 0.000 1.121 106 F CA 1.661 59.634 58.000 -0.044 0.000 1.199 106 F CB -1.223 37.703 39.000 -0.124 0.000 0.968 106 F HN -0.138 nan 8.300 nan 0.000 0.478 107 Y N 0.758 121.051 120.300 -0.012 0.000 2.274 107 Y HA -0.176 4.374 4.550 -0.001 0.000 0.290 107 Y C 2.511 178.342 175.900 -0.116 0.000 1.145 107 Y CA 1.723 59.751 58.100 -0.120 0.000 1.203 107 Y CB -0.671 37.857 38.460 0.113 0.000 0.984 107 Y HN 0.072 nan 8.280 nan 0.000 0.533 108 K N -0.002 120.454 120.400 0.093 0.000 2.032 108 K HA -0.254 4.066 4.320 -0.001 0.000 0.209 108 K C 2.010 178.589 176.600 -0.034 0.000 1.048 108 K CA 1.966 58.273 56.287 0.035 0.000 0.927 108 K CB -0.236 32.292 32.500 0.048 0.000 0.712 108 K HN 0.436 nan 8.250 nan 0.000 0.441 109 Q N 0.344 120.095 119.800 -0.080 0.000 2.172 109 Q HA -0.119 4.221 4.340 -0.001 0.000 0.200 109 Q C 2.038 177.937 176.000 -0.170 0.000 0.964 109 Q CA 0.742 56.482 55.803 -0.104 0.000 0.855 109 Q CB -0.016 28.668 28.738 -0.089 0.000 0.918 109 Q HN 0.123 nan 8.270 nan 0.000 0.444 110 L N 1.186 122.222 121.223 -0.312 0.000 2.083 110 L HA -0.123 4.217 4.340 -0.001 0.000 0.209 110 L C 0.532 177.311 176.870 -0.151 0.000 1.083 110 L CA 1.559 56.201 54.840 -0.331 0.000 0.752 110 L CB -0.374 41.322 42.059 -0.605 0.000 0.899 110 L HN 0.422 nan 8.230 nan 0.000 0.433 111 N N -0.971 117.674 118.700 -0.092 0.000 2.783 111 N HA -0.207 4.533 4.740 -0.001 0.000 0.247 111 N C -0.373 175.131 175.510 -0.010 0.000 1.089 111 N CA 0.246 53.275 53.050 -0.034 0.000 0.690 111 N CB -0.627 37.839 38.487 -0.034 0.000 0.991 111 N HN 0.349 nan 8.380 nan 0.000 0.552 112 M N 0.432 120.050 119.600 0.030 0.000 2.658 112 M HA 0.264 4.744 4.480 -0.001 0.000 0.295 112 M C -0.047 176.294 176.300 0.069 0.000 1.248 112 M CA -0.732 54.603 55.300 0.060 0.000 0.843 112 M CB 1.966 34.618 32.600 0.086 0.000 1.749 112 M HN 0.036 nan 8.290 nan 0.000 0.464 113 K N 0.883 121.262 120.400 -0.036 0.000 2.447 113 K HA 0.232 4.552 4.320 -0.001 0.000 0.281 113 K C 0.000 176.312 176.600 -0.480 0.000 1.031 113 K CA -0.018 56.127 56.287 -0.238 0.000 1.019 113 K CB 0.471 32.776 32.500 -0.326 0.000 0.918 113 K HN 0.814 nan 8.250 nan 0.000 0.476 114 G N 3.836 112.187 108.800 -0.748 0.000 2.361 114 G HA2 0.133 4.093 3.960 -0.001 0.000 0.260 114 G HA3 0.133 4.093 3.960 -0.001 0.000 0.260 114 G C -1.276 172.878 174.900 -1.245 0.000 1.261 114 G CA -0.308 43.914 45.100 -1.463 0.000 0.897 114 G HN 0.584 nan 8.290 nan 0.000 0.499 115 Y N 1.322 120.938 120.300 -1.141 0.000 2.328 115 Y HA 0.454 5.003 4.550 -0.001 0.000 0.336 115 Y C -0.489 174.821 175.900 -0.983 0.000 0.960 115 Y CA -0.698 56.934 58.100 -0.781 0.000 1.134 115 Y CB 1.903 40.155 38.460 -0.345 0.000 1.166 115 Y HN 0.467 nan 8.280 nan 0.000 0.464 116 F N 3.432 123.285 119.950 -0.161 0.000 2.622 116 F HA 0.333 4.860 4.527 -0.001 0.000 0.338 116 F C -0.895 174.917 175.800 0.019 0.000 1.334 116 F CA -1.426 56.570 58.000 -0.006 0.000 1.179 116 F CB -0.134 38.862 39.000 -0.007 0.000 1.471 116 F HN 0.390 nan 8.300 nan 0.000 0.576 117 Y N 0.335 120.826 120.300 0.318 0.000 2.712 117 Y HA -0.002 4.547 4.550 -0.001 0.000 0.333 117 Y C 1.054 177.199 175.900 0.407 0.000 1.225 117 Y CA -0.188 58.123 58.100 0.352 0.000 1.499 117 Y CB 0.283 39.022 38.460 0.465 0.000 1.288 117 Y HN 0.317 nan 8.280 nan 0.000 0.575 118 D N 3.319 123.955 120.400 0.393 0.000 2.342 118 D HA 0.008 4.647 4.640 -0.001 0.000 0.260 118 D C -0.772 175.647 176.300 0.197 0.000 1.278 118 D CA 0.464 54.619 54.000 0.258 0.000 0.910 118 D CB -0.351 40.522 40.800 0.123 0.000 1.079 118 D HN 0.470 nan 8.370 nan 0.000 0.496 119 F N 1.868 121.881 119.950 0.104 0.000 2.850 119 F HA 0.187 4.714 4.527 -0.001 0.000 0.329 119 F C 1.148 176.965 175.800 0.030 0.000 1.182 119 F CA -0.571 57.451 58.000 0.035 0.000 1.270 119 F CB 0.850 39.857 39.000 0.011 0.000 0.979 119 F HN 0.212 nan 8.300 nan 0.000 0.506 120 D N -0.108 120.397 120.400 0.176 0.000 2.349 120 D HA 0.082 4.722 4.640 -0.001 0.000 0.214 120 D C 0.599 177.005 176.300 0.178 0.000 1.063 120 D CA 0.595 54.698 54.000 0.170 0.000 0.847 120 D CB 0.521 41.394 40.800 0.122 0.000 0.933 120 D HN 0.302 nan 8.370 nan 0.000 0.513 121 S N -1.317 114.467 115.700 0.141 0.000 2.615 121 S HA 0.242 4.712 4.470 -0.001 0.000 0.269 121 S C 0.625 175.286 174.600 0.102 0.000 1.161 121 S CA -0.763 57.535 58.200 0.164 0.000 0.817 121 S CB 1.095 64.352 63.200 0.094 0.000 1.131 121 S HN -0.200 nan 8.310 nan 0.000 0.467 122 L N 1.349 122.649 121.223 0.129 0.000 2.012 122 L HA -0.049 4.291 4.340 -0.001 0.000 0.210 122 L C 2.632 179.496 176.870 -0.011 0.000 1.073 122 L CA 2.270 57.146 54.840 0.059 0.000 0.748 122 L CB -1.153 40.951 42.059 0.075 0.000 0.891 122 L HN 0.967 nan 8.230 nan 0.000 0.431 123 K N -0.319 120.083 120.400 0.003 0.000 2.057 123 K HA -0.143 4.177 4.320 -0.001 0.000 0.207 123 K C 2.021 178.599 176.600 -0.036 0.000 1.049 123 K CA 1.385 57.664 56.287 -0.013 0.000 0.931 123 K CB -0.209 32.292 32.500 0.003 0.000 0.714 123 K HN 0.326 nan 8.250 nan 0.000 0.440 124 G N 1.483 110.263 108.800 -0.035 0.000 2.433 124 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.216 124 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.216 124 G C 1.458 176.258 174.900 -0.167 0.000 1.186 124 G CA 0.990 46.057 45.100 -0.054 0.000 0.779 124 G HN 0.362 nan 8.290 nan 0.000 0.543 125 M N 0.268 119.689 119.600 -0.299 0.000 2.159 125 M HA -0.099 4.381 4.480 -0.001 0.000 0.263 125 M C 2.648 178.733 176.300 -0.359 0.000 1.063 125 M CA 2.099 57.035 55.300 -0.606 0.000 1.110 125 M CB -0.211 31.994 32.600 -0.658 0.000 1.374 125 M HN 0.458 nan 8.290 nan 0.000 0.411 126 Q N 0.608 120.296 119.800 -0.187 0.000 2.050 126 Q HA -0.282 4.058 4.340 -0.001 0.000 0.202 126 Q C 2.003 177.956 176.000 -0.077 0.000 0.980 126 Q CA 2.150 57.889 55.803 -0.106 0.000 0.840 126 Q CB -0.264 28.438 28.738 -0.060 0.000 0.898 126 Q HN 0.575 nan 8.270 nan 0.000 0.424 127 K N -0.189 120.174 120.400 -0.062 0.000 2.063 127 K HA -0.123 4.196 4.320 -0.001 0.000 0.208 127 K C 2.150 178.753 176.600 0.005 0.000 1.048 127 K CA 1.699 57.974 56.287 -0.019 0.000 0.928 127 K CB -0.042 32.457 32.500 -0.002 0.000 0.713 127 K HN 0.158 nan 8.250 nan 0.000 0.442 128 S N 0.941 116.629 115.700 -0.021 0.000 2.382 128 S HA -0.112 4.357 4.470 -0.001 0.000 0.228 128 S C 1.877 176.480 174.600 0.005 0.000 1.027 128 S CA 1.305 59.554 58.200 0.081 0.000 0.991 128 S CB -0.243 62.977 63.200 0.034 0.000 0.823 128 S HN 0.266 nan 8.310 nan 0.000 0.469 129 I N 1.503 122.027 120.570 -0.077 0.000 2.179 129 I HA -0.201 3.968 4.170 -0.001 0.000 0.242 129 I C 2.556 178.661 176.117 -0.020 0.000 1.088 129 I CA 1.190 62.460 61.300 -0.049 0.000 1.357 129 I CB -0.817 37.147 38.000 -0.059 0.000 1.051 129 I HN 0.258 nan 8.210 nan 0.000 0.409 130 T N -0.135 114.410 114.554 -0.015 0.000 2.684 130 T HA -0.301 4.048 4.350 -0.001 0.000 0.267 130 T C 1.842 176.541 174.700 -0.003 0.000 1.036 130 T CA 1.659 63.755 62.100 -0.006 0.000 1.148 130 T CB -0.311 68.554 68.868 -0.004 0.000 0.863 130 T HN 0.420 nan 8.240 nan 0.000 0.436 131 Q N 0.343 120.160 119.800 0.028 0.000 2.061 131 Q HA -0.098 4.241 4.340 -0.001 0.000 0.204 131 Q C 2.329 178.315 176.000 -0.024 0.000 0.984 131 Q CA 1.363 57.192 55.803 0.043 0.000 0.846 131 Q CB -0.321 28.516 28.738 0.165 0.000 0.902 131 Q HN 0.492 nan 8.270 nan 0.000 0.421 132 L N -0.188 121.030 121.223 -0.007 0.000 2.079 132 L HA -0.139 4.200 4.340 -0.001 0.000 0.210 132 L C 2.459 179.317 176.870 -0.021 0.000 1.081 132 L CA 1.159 55.984 54.840 -0.024 0.000 0.752 132 L CB -0.758 41.295 42.059 -0.009 0.000 0.896 132 L HN 0.393 nan 8.230 nan 0.000 0.433 133 G N -0.406 108.383 108.800 -0.019 0.000 2.418 133 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.217 133 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.217 133 G C 1.170 176.039 174.900 -0.053 0.000 1.158 133 G CA 0.952 46.045 45.100 -0.012 0.000 0.771 133 G HN 0.296 nan 8.290 nan 0.000 0.545 134 D N 0.262 120.609 120.400 -0.088 0.000 2.117 134 D HA -0.056 4.584 4.640 -0.001 0.000 0.198 134 D C 2.703 178.875 176.300 -0.212 0.000 0.982 134 D CA 0.816 54.753 54.000 -0.105 0.000 0.828 134 D CB -0.262 40.491 40.800 -0.078 0.000 0.967 134 D HN 0.390 nan 8.370 nan 0.000 0.464 135 Q N -0.919 118.618 119.800 -0.438 0.000 2.119 135 Q HA -0.036 4.304 4.340 -0.001 0.000 0.201 135 Q C 0.832 176.230 176.000 -1.003 0.000 0.972 135 Q CA 0.883 56.161 55.803 -0.874 0.000 0.847 135 Q CB 0.046 27.825 28.738 -1.599 0.000 0.903 135 Q HN 0.348 nan 8.270 nan 0.000 0.433 136 F N -0.339 119.407 119.950 -0.340 0.000 2.805 136 F HA 0.266 4.793 4.527 -0.001 0.000 0.317 136 F C 0.037 175.797 175.800 -0.067 0.000 1.146 136 F CA -0.730 57.028 58.000 -0.403 0.000 1.265 136 F CB 0.411 39.124 39.000 -0.479 0.000 0.992 136 F HN -0.064 nan 8.300 nan 0.000 0.511 137 N N 2.292 121.049 118.700 0.095 0.000 2.727 137 N HA -0.215 4.525 4.740 -0.001 0.000 0.251 137 N C -0.318 175.243 175.510 0.085 0.000 1.040 137 N CA 0.297 53.411 53.050 0.108 0.000 0.712 137 N CB -0.421 38.166 38.487 0.167 0.000 0.912 137 N HN 0.154 nan 8.380 nan 0.000 0.545 138 R N 0.133 120.667 120.500 0.056 0.000 2.617 138 R HA 0.160 4.500 4.340 -0.001 0.000 0.432 138 R C 1.278 177.592 176.300 0.023 0.000 1.018 138 R CA -0.277 55.849 56.100 0.044 0.000 1.077 138 R CB -0.056 30.274 30.300 0.051 0.000 1.394 138 R HN 0.407 nan 8.270 nan 0.000 0.608 139 K N 1.124 121.534 120.400 0.017 0.000 2.044 139 K HA -0.123 4.196 4.320 -0.001 0.000 0.210 139 K C 1.724 178.329 176.600 0.008 0.000 1.049 139 K CA 1.988 58.279 56.287 0.008 0.000 0.927 139 K CB 0.146 32.650 32.500 0.007 0.000 0.713 139 K HN 0.185 nan 8.250 nan 0.000 0.443 140 A N 0.726 123.552 122.820 0.011 0.000 1.877 140 A HA -0.226 4.094 4.320 -0.001 0.000 0.216 140 A C 2.044 179.632 177.584 0.007 0.000 1.186 140 A CA 1.746 53.788 52.037 0.008 0.000 0.620 140 A CB -0.603 18.402 19.000 0.008 0.000 0.822 140 A HN 0.420 nan 8.150 nan 0.000 0.443 141 Q N -0.219 119.586 119.800 0.008 0.000 2.124 141 Q HA 0.004 4.344 4.340 -0.001 0.000 0.202 141 Q C 2.297 178.301 176.000 0.005 0.000 0.977 141 Q CA 1.817 57.623 55.803 0.005 0.000 0.850 141 Q CB -0.604 28.138 28.738 0.007 0.000 0.901 141 Q HN 0.666 nan 8.270 nan 0.000 0.429 142 A N 0.861 123.685 122.820 0.007 0.000 1.873 142 A HA -0.224 4.095 4.320 -0.001 0.000 0.215 142 A C 2.011 179.598 177.584 0.004 0.000 1.186 142 A CA 1.647 53.686 52.037 0.004 0.000 0.616 142 A CB -0.503 18.498 19.000 0.001 0.000 0.823 142 A HN 0.274 nan 8.150 nan 0.000 0.442 143 K N -0.185 120.218 120.400 0.005 0.000 2.063 143 K HA -0.238 4.082 4.320 -0.001 0.000 0.208 143 K C 2.095 178.703 176.600 0.014 0.000 1.048 143 K CA 1.830 58.121 56.287 0.007 0.000 0.928 143 K CB -0.198 32.305 32.500 0.006 0.000 0.713 143 K HN 0.650 nan 8.250 nan 0.000 0.442 144 E N 0.453 120.661 120.200 0.014 0.000 2.038 144 E HA -0.231 4.119 4.350 -0.001 0.000 0.195 144 E C 2.140 178.764 176.600 0.040 0.000 1.000 144 E CA 1.247 57.659 56.400 0.020 0.000 0.803 144 E CB -0.142 29.561 29.700 0.005 0.000 0.750 144 E HN 0.254 nan 8.360 nan 0.000 0.448 145 L N 1.826 123.067 121.223 0.030 0.000 2.012 145 L HA -0.217 4.122 4.340 -0.001 0.000 0.210 145 L C 1.847 178.758 176.870 0.068 0.000 1.073 145 L CA 1.904 56.775 54.840 0.051 0.000 0.748 145 L CB -0.774 41.301 42.059 0.026 0.000 0.891 145 L HN 0.139 nan 8.230 nan 0.000 0.431 146 N N -0.037 118.682 118.700 0.031 0.000 2.120 146 N HA -0.178 4.561 4.740 -0.001 0.000 0.188 146 N C 1.544 177.065 175.510 0.018 0.000 1.024 146 N CA 1.553 54.611 53.050 0.013 0.000 0.852 146 N CB -0.442 38.042 38.487 -0.003 0.000 1.003 146 N HN 0.425 nan 8.380 nan 0.000 0.424 147 D N -0.612 119.806 120.400 0.031 0.000 2.117 147 D HA -0.145 4.495 4.640 -0.001 0.000 0.197 147 D C 1.860 178.184 176.300 0.040 0.000 0.987 147 D CA 1.031 55.048 54.000 0.028 0.000 0.829 147 D CB -0.331 40.488 40.800 0.032 0.000 0.961 147 D HN 0.479 nan 8.370 nan 0.000 0.460 148 H N -0.152 118.910 119.070 -0.013 0.000 2.326 148 H HA -0.036 4.520 4.556 -0.001 0.000 0.301 148 H C 1.852 177.172 175.328 -0.013 0.000 1.081 148 H CA 1.053 57.093 56.048 -0.013 0.000 1.334 148 H CB -0.300 29.454 29.762 -0.013 0.000 1.385 148 H HN -0.047 nan 8.280 nan 0.000 0.504 149 L N 1.101 122.249 121.223 -0.125 0.000 2.012 149 L HA -0.168 4.172 4.340 -0.001 0.000 0.210 149 L C 2.000 178.790 176.870 -0.133 0.000 1.073 149 L CA 1.766 56.517 54.840 -0.148 0.000 0.748 149 L CB -1.332 40.713 42.059 -0.023 0.000 0.891 149 L HN 0.473 nan 8.230 nan 0.000 0.431 150 N N -1.472 117.179 118.700 -0.081 0.000 2.104 150 N HA -0.223 4.516 4.740 -0.001 0.000 0.190 150 N C 1.985 177.447 175.510 -0.080 0.000 1.024 150 N CA 1.377 54.390 53.050 -0.061 0.000 0.853 150 N CB -0.071 38.395 38.487 -0.036 0.000 1.008 150 N HN 0.287 nan 8.380 nan 0.000 0.424 151 S N 0.468 116.106 115.700 -0.103 0.000 2.368 151 S HA -0.076 4.393 4.470 -0.001 0.000 0.224 151 S C 2.046 176.566 174.600 -0.135 0.000 1.029 151 S CA 0.835 58.974 58.200 -0.101 0.000 0.988 151 S CB -0.272 62.881 63.200 -0.079 0.000 0.838 151 S HN 0.092 nan 8.310 nan 0.000 0.462 152 V N 2.175 121.958 119.914 -0.218 0.000 2.343 152 V HA -0.148 3.972 4.120 -0.001 0.000 0.247 152 V C 2.611 178.630 176.094 -0.125 0.000 1.051 152 V CA 2.204 64.388 62.300 -0.193 0.000 1.036 152 V CB -0.718 30.948 31.823 -0.261 0.000 0.654 152 V HN 0.528 nan 8.190 nan 0.000 0.451 153 K N -0.270 120.068 120.400 -0.103 0.000 2.002 153 K HA -0.278 4.041 4.320 -0.001 0.000 0.209 153 K C 2.345 178.913 176.600 -0.053 0.000 1.048 153 K CA 1.883 58.135 56.287 -0.058 0.000 0.930 153 K CB -0.160 32.319 32.500 -0.036 0.000 0.714 153 K HN 0.313 nan 8.250 nan 0.000 0.438 154 Q N 1.455 121.221 119.800 -0.057 0.000 2.096 154 Q HA -0.186 4.154 4.340 -0.001 0.000 0.204 154 Q C 1.833 177.794 176.000 -0.065 0.000 0.982 154 Q CA 1.905 57.679 55.803 -0.049 0.000 0.850 154 Q CB -0.144 28.569 28.738 -0.042 0.000 0.901 154 Q HN 0.311 nan 8.270 nan 0.000 0.422 155 K N -0.593 119.756 120.400 -0.085 0.000 2.057 155 K HA -0.122 4.197 4.320 -0.001 0.000 0.207 155 K C 1.703 178.205 176.600 -0.162 0.000 1.049 155 K CA 1.281 57.502 56.287 -0.109 0.000 0.931 155 K CB -0.106 32.329 32.500 -0.108 0.000 0.714 155 K HN 0.194 nan 8.250 nan 0.000 0.440 156 I N 2.047 122.517 120.570 -0.167 0.000 2.286 156 I HA -0.174 3.996 4.170 -0.001 0.000 0.245 156 I C 2.083 178.116 176.117 -0.141 0.000 1.104 156 I CA 1.362 62.518 61.300 -0.240 0.000 1.397 156 I CB -1.123 36.795 38.000 -0.136 0.000 1.072 156 I HN 0.298 nan 8.210 nan 0.000 0.417 157 E N 0.840 121.008 120.200 -0.053 0.000 2.085 157 E HA -0.240 4.110 4.350 -0.001 0.000 0.194 157 E C 1.880 178.473 176.600 -0.011 0.000 0.994 157 E CA 1.280 57.679 56.400 -0.000 0.000 0.801 157 E CB -0.094 29.607 29.700 0.003 0.000 0.743 157 E HN 0.473 nan 8.360 nan 0.000 0.453 158 N N 0.838 119.509 118.700 -0.048 0.000 2.120 158 N HA -0.130 4.609 4.740 -0.001 0.000 0.188 158 N C 1.521 176.997 175.510 -0.057 0.000 1.024 158 N CA 1.021 54.044 53.050 -0.045 0.000 0.852 158 N CB -0.108 38.348 38.487 -0.052 0.000 1.003 158 N HN 0.124 nan 8.380 nan 0.000 0.424 159 K N 0.725 121.046 120.400 -0.131 0.000 2.026 159 K HA 0.025 4.345 4.320 -0.001 0.000 0.208 159 K C 2.090 178.683 176.600 -0.011 0.000 1.048 159 K CA 1.234 57.428 56.287 -0.156 0.000 0.929 159 K CB -0.188 32.024 32.500 -0.480 0.000 0.713 159 K HN 0.118 nan 8.250 nan 0.000 0.439 160 A N 1.534 124.404 122.820 0.084 0.000 1.908 160 A HA -0.182 4.138 4.320 -0.001 0.000 0.218 160 A C 2.352 180.061 177.584 0.208 0.000 1.181 160 A CA 2.039 54.230 52.037 0.256 0.000 0.627 160 A CB -0.765 18.454 19.000 0.366 0.000 0.818 160 A HN 0.368 nan 8.150 nan 0.000 0.445 161 A N -0.527 122.375 122.820 0.135 0.000 2.015 161 A HA -0.116 4.203 4.320 -0.001 0.000 0.219 161 A C 2.028 179.662 177.584 0.083 0.000 1.163 161 A CA 1.656 53.766 52.037 0.122 0.000 0.646 161 A CB -0.343 18.692 19.000 0.059 0.000 0.806 161 A HN 0.563 nan 8.150 nan 0.000 0.448 162 K N -0.210 120.206 120.400 0.026 0.000 2.366 162 K HA 0.025 4.344 4.320 -0.001 0.000 0.198 162 K C 0.143 176.710 176.600 -0.054 0.000 1.044 162 K CA 0.143 56.424 56.287 -0.010 0.000 0.973 162 K CB 0.081 32.567 32.500 -0.023 0.000 0.767 162 K HN 0.453 nan 8.250 nan 0.000 0.475 163 Q N 1.099 120.825 119.800 -0.123 0.000 2.352 163 Q HA 0.010 4.349 4.340 -0.001 0.000 0.260 163 Q C 0.867 176.742 176.000 -0.208 0.000 0.976 163 Q CA 0.295 55.934 55.803 -0.273 0.000 0.881 163 Q CB 1.288 29.646 28.738 -0.633 0.000 1.235 163 Q HN -0.089 nan 8.270 nan 0.000 0.419 164 K N 1.724 122.034 120.400 -0.150 0.000 2.103 164 K HA 0.017 4.337 4.320 -0.001 0.000 0.204 164 K C 0.154 176.687 176.600 -0.111 0.000 1.052 164 K CA 1.150 57.390 56.287 -0.079 0.000 0.945 164 K CB 0.427 32.904 32.500 -0.038 0.000 0.722 164 K HN 0.411 nan 8.250 nan 0.000 0.443 165 K N 0.458 120.754 120.400 -0.174 0.000 2.208 165 K HA 0.260 4.579 4.320 -0.001 0.000 0.247 165 K C -0.742 175.661 176.600 -0.328 0.000 0.953 165 K CA -0.623 55.585 56.287 -0.133 0.000 0.837 165 K CB 1.606 34.088 32.500 -0.030 0.000 1.131 165 K HN 0.096 nan 8.250 nan 0.000 0.431 166 H N 2.105 121.221 119.070 0.077 0.000 2.609 166 H HA 0.256 4.812 4.556 -0.001 0.000 0.344 166 H C -2.331 172.933 175.328 -0.107 0.000 1.040 166 H CA -1.864 54.206 56.048 0.037 0.000 1.216 166 H CB 1.740 31.533 29.762 0.052 0.000 1.529 166 H HN 0.425 nan 8.280 nan 0.000 0.519 167 P HA 0.146 nan 4.420 nan 0.000 0.275 167 P C -0.352 176.821 177.300 -0.211 0.000 1.227 167 P CA -0.499 62.431 63.100 -0.282 0.000 0.781 167 P CB 1.626 32.979 31.700 -0.579 0.000 0.906 168 K N 1.389 121.721 120.400 -0.113 0.000 2.276 168 K HA 0.406 4.726 4.320 -0.001 0.000 0.283 168 K C -0.426 176.138 176.600 -0.059 0.000 1.044 168 K CA -0.597 55.655 56.287 -0.059 0.000 0.944 168 K CB 0.840 33.336 32.500 -0.006 0.000 1.012 168 K HN 0.236 nan 8.250 nan 0.000 0.472 169 V N 4.178 124.072 119.914 -0.033 0.000 2.656 169 V HA 0.320 4.439 4.120 -0.001 0.000 0.307 169 V C -0.944 175.200 176.094 0.083 0.000 1.051 169 V CA -1.089 61.214 62.300 0.004 0.000 0.893 169 V CB 1.685 33.494 31.823 -0.023 0.000 0.999 169 V HN 0.550 nan 8.190 nan 0.000 0.426 170 L N 6.249 127.548 121.223 0.127 0.000 2.313 170 L HA 0.707 5.047 4.340 -0.001 0.000 0.283 170 L C -0.736 176.216 176.870 0.137 0.000 1.013 170 L CA 0.142 55.082 54.840 0.165 0.000 0.816 170 L CB 1.201 43.407 42.059 0.246 0.000 1.236 170 L HN 0.576 nan 8.230 nan 0.000 0.419 171 I N 6.252 126.911 120.570 0.148 0.000 2.330 171 I HA 0.364 4.533 4.170 -0.001 0.000 0.289 171 I C -0.640 175.587 176.117 0.184 0.000 1.001 171 I CA -0.427 60.953 61.300 0.134 0.000 1.193 171 I CB 1.186 39.273 38.000 0.145 0.000 1.345 171 I HN 0.446 nan 8.210 nan 0.000 0.461 172 L N 6.440 127.739 121.223 0.126 0.000 2.295 172 L HA 0.566 4.906 4.340 -0.001 0.000 0.285 172 L C -0.296 176.749 176.870 0.291 0.000 1.035 172 L CA -0.607 54.375 54.840 0.236 0.000 0.806 172 L CB 1.598 43.717 42.059 0.100 0.000 1.214 172 L HN 0.569 nan 8.230 nan 0.000 0.426 173 M N 2.992 122.811 119.600 0.364 0.000 2.044 173 M HA 0.504 4.983 4.480 -0.001 0.000 0.333 173 M C -0.195 176.268 176.300 0.271 0.000 1.004 173 M CA -0.431 55.014 55.300 0.242 0.000 0.954 173 M CB 1.184 33.765 32.600 -0.032 0.000 1.468 173 M HN 0.457 nan 8.290 nan 0.000 0.414 174 G N 4.527 113.513 108.800 0.310 0.000 2.338 174 G HA2 0.617 4.577 3.960 -0.001 0.000 0.298 174 G HA3 0.617 4.577 3.960 -0.001 0.000 0.298 174 G C -0.878 174.042 174.900 0.033 0.000 1.140 174 G CA -0.379 44.725 45.100 0.006 0.000 0.860 174 G HN 1.002 nan 8.290 nan 0.000 0.470 175 V N 0.092 120.006 119.914 -0.000 0.000 3.113 175 V HA 0.794 4.914 4.120 -0.001 0.000 0.316 175 V C -2.718 173.374 176.094 -0.004 0.000 1.125 175 V CA -3.096 59.238 62.300 0.057 0.000 1.026 175 V CB 2.013 33.886 31.823 0.082 0.000 1.080 175 V HN 0.474 nan 8.190 nan 0.000 0.444 176 P HA 0.345 nan 4.420 nan 0.000 0.261 176 P C 0.869 178.161 177.300 -0.014 0.000 1.203 176 P CA 1.872 64.964 63.100 -0.014 0.000 0.767 176 P CB 0.434 32.132 31.700 -0.003 0.000 0.785 177 G N 2.352 111.135 108.800 -0.028 0.000 2.284 177 G HA2 -0.166 3.794 3.960 -0.001 0.000 0.216 177 G HA3 -0.166 3.794 3.960 -0.001 0.000 0.216 177 G C 0.134 175.022 174.900 -0.021 0.000 1.009 177 G CA 0.256 45.344 45.100 -0.019 0.000 0.625 177 G HN 0.920 nan 8.290 nan 0.000 0.501 178 S N -1.107 114.576 115.700 -0.029 0.000 2.636 178 S HA 0.703 5.172 4.470 -0.001 0.000 0.266 178 S C -0.918 173.685 174.600 0.005 0.000 1.147 178 S CA -0.220 57.964 58.200 -0.026 0.000 0.815 178 S CB 1.518 64.682 63.200 -0.060 0.000 1.119 178 S HN 1.888 nan 8.310 nan 0.000 0.470 179 Y N -0.316 119.959 120.300 -0.041 0.000 2.524 179 Y HA 0.912 5.461 4.550 -0.001 0.000 0.344 179 Y C -1.185 174.778 175.900 0.105 0.000 1.012 179 Y CA -1.399 56.707 58.100 0.011 0.000 1.068 179 Y CB 0.813 39.307 38.460 0.058 0.000 1.249 179 Y HN 0.764 nan 8.280 nan 0.000 0.468 180 L N 1.805 123.178 121.223 0.250 0.000 2.256 180 L HA 0.817 5.157 4.340 -0.001 0.000 0.261 180 L C -1.064 176.019 176.870 0.356 0.000 1.022 180 L CA -1.683 53.279 54.840 0.203 0.000 0.828 180 L CB 2.144 44.293 42.059 0.151 0.000 1.374 180 L HN 0.522 nan 8.230 nan 0.000 0.436 181 V N 0.686 120.790 119.914 0.317 0.000 2.448 181 V HA 0.599 4.718 4.120 -0.001 0.000 0.295 181 V C 0.025 176.313 176.094 0.323 0.000 1.025 181 V CA -0.655 61.839 62.300 0.322 0.000 0.859 181 V CB 1.579 33.560 31.823 0.262 0.000 0.988 181 V HN 0.799 nan 8.190 nan 0.000 0.431 182 A N 3.664 126.680 122.820 0.327 0.000 2.328 182 A HA 0.715 5.034 4.320 -0.001 0.000 0.284 182 A C 0.542 178.179 177.584 0.088 0.000 1.160 182 A CA -0.006 52.178 52.037 0.244 0.000 0.818 182 A CB 0.583 19.774 19.000 0.317 0.000 1.087 182 A HN 0.974 nan 8.150 nan 0.000 0.504 183 T N -0.749 113.787 114.554 -0.029 0.000 2.884 183 T HA 0.338 4.687 4.350 -0.001 0.000 0.277 183 T C 0.304 174.989 174.700 -0.024 0.000 0.976 183 T CA -0.241 61.851 62.100 -0.012 0.000 0.956 183 T CB 0.680 69.534 68.868 -0.024 0.000 1.113 183 T HN 0.435 nan 8.240 nan 0.000 0.554 184 D N -0.377 120.023 120.400 -0.000 0.000 2.311 184 D HA -0.066 4.573 4.640 -0.001 0.000 0.212 184 D C 1.626 177.924 176.300 -0.005 0.000 0.972 184 D CA 0.935 54.940 54.000 0.007 0.000 0.887 184 D CB -0.068 40.742 40.800 0.016 0.000 0.915 184 D HN 0.607 nan 8.370 nan 0.000 0.497 185 K N 0.767 121.147 120.400 -0.033 0.000 2.432 185 K HA -0.025 4.295 4.320 -0.001 0.000 0.196 185 K C 0.509 177.076 176.600 -0.055 0.000 1.038 185 K CA 0.051 56.317 56.287 -0.035 0.000 0.986 185 K CB 0.282 32.754 32.500 -0.046 0.000 0.782 185 K HN 0.158 nan 8.250 nan 0.000 0.485 186 S N -1.028 114.601 115.700 -0.118 0.000 2.632 186 S HA 0.021 4.491 4.470 -0.001 0.000 0.271 186 S C 0.821 175.470 174.600 0.082 0.000 1.260 186 S CA -0.832 57.289 58.200 -0.132 0.000 1.010 186 S CB 0.752 63.685 63.200 -0.446 0.000 0.965 186 S HN 0.263 nan 8.310 nan 0.000 0.534 187 Y N 1.987 122.323 120.300 0.060 0.000 2.128 187 Y HA -0.134 4.415 4.550 -0.001 0.000 0.284 187 Y C 1.921 177.904 175.900 0.137 0.000 1.154 187 Y CA 1.858 60.026 58.100 0.114 0.000 1.149 187 Y CB -0.671 37.887 38.460 0.163 0.000 0.976 187 Y HN 0.718 nan 8.280 nan 0.000 0.505 188 I N 0.830 121.392 120.570 -0.015 0.000 2.264 188 I HA -0.135 4.034 4.170 -0.001 0.000 0.248 188 I C 2.460 178.567 176.117 -0.017 0.000 1.111 188 I CA 1.911 63.167 61.300 -0.073 0.000 1.382 188 I CB -1.126 36.940 38.000 0.110 0.000 1.060 188 I HN 0.316 nan 8.210 nan 0.000 0.418 189 G N -0.435 108.381 108.800 0.026 0.000 2.440 189 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.218 189 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.218 189 G C 1.470 176.389 174.900 0.032 0.000 1.154 189 G CA 1.104 46.225 45.100 0.035 0.000 0.767 189 G HN 0.433 nan 8.290 nan 0.000 0.552 190 D N 0.211 120.626 120.400 0.024 0.000 2.117 190 D HA -0.042 4.598 4.640 -0.001 0.000 0.197 190 D C 2.666 178.976 176.300 0.016 0.000 0.987 190 D CA 0.517 54.540 54.000 0.038 0.000 0.829 190 D CB -0.229 40.624 40.800 0.088 0.000 0.961 190 D HN 0.309 nan 8.370 nan 0.000 0.460 191 L N -0.461 120.718 121.223 -0.074 0.000 2.017 191 L HA -0.163 4.177 4.340 -0.001 0.000 0.208 191 L C 2.591 179.491 176.870 0.050 0.000 1.073 191 L CA 0.623 55.427 54.840 -0.060 0.000 0.745 191 L CB -0.465 41.491 42.059 -0.172 0.000 0.894 191 L HN 0.005 nan 8.230 nan 0.000 0.432 192 V N 0.139 120.106 119.914 0.088 0.000 2.332 192 V HA -0.339 3.781 4.120 -0.001 0.000 0.248 192 V C 2.603 178.850 176.094 0.254 0.000 1.055 192 V CA 2.100 64.545 62.300 0.241 0.000 1.038 192 V CB -0.489 31.465 31.823 0.219 0.000 0.651 192 V HN 0.437 nan 8.190 nan 0.000 0.450 193 K N 0.034 120.521 120.400 0.145 0.000 2.002 193 K HA -0.177 4.143 4.320 -0.001 0.000 0.209 193 K C 2.031 178.713 176.600 0.137 0.000 1.048 193 K CA 1.919 58.276 56.287 0.116 0.000 0.930 193 K CB -0.326 32.215 32.500 0.068 0.000 0.714 193 K HN 0.407 nan 8.250 nan 0.000 0.438 194 I N 0.920 121.563 120.570 0.121 0.000 2.163 194 I HA -0.271 3.899 4.170 -0.001 0.000 0.243 194 I C 2.213 178.444 176.117 0.191 0.000 1.085 194 I CA 1.432 62.801 61.300 0.116 0.000 1.347 194 I CB -0.295 37.752 38.000 0.077 0.000 1.044 194 I HN 0.277 nan 8.210 nan 0.000 0.408 195 A N 0.009 122.982 122.820 0.255 0.000 2.235 195 A HA 0.254 4.574 4.320 -0.001 0.000 0.208 195 A C 1.793 179.778 177.584 0.668 0.000 1.172 195 A CA 0.924 53.209 52.037 0.413 0.000 0.786 195 A CB -0.644 18.468 19.000 0.188 0.000 0.804 195 A HN 0.649 nan 8.150 nan 0.000 0.479 196 G N -2.370 106.740 108.800 0.516 0.000 2.148 196 G HA2 0.026 3.986 3.960 -0.001 0.000 0.203 196 G HA3 0.026 3.986 3.960 -0.001 0.000 0.203 196 G C 0.593 175.738 174.900 0.407 0.000 0.993 196 G CA 0.105 45.530 45.100 0.542 0.000 0.661 196 G HN 1.304 nan 8.290 nan 0.000 0.518 197 G N -0.587 108.364 108.800 0.252 0.000 2.504 197 G HA2 0.572 4.532 3.960 -0.001 0.000 0.288 197 G HA3 0.572 4.532 3.960 -0.001 0.000 0.288 197 G C -0.443 174.456 174.900 -0.002 0.000 1.182 197 G CA -0.012 45.038 45.100 -0.084 0.000 0.894 197 G HN 0.379 nan 8.290 nan 0.000 0.521 198 E N 0.230 120.400 120.200 -0.050 0.000 2.141 198 E HA 0.176 4.525 4.350 -0.001 0.000 0.259 198 E C -0.255 176.344 176.600 -0.001 0.000 0.883 198 E CA -0.752 55.639 56.400 -0.015 0.000 0.744 198 E CB 0.513 30.205 29.700 -0.013 0.000 1.150 198 E HN 0.366 nan 8.360 nan 0.000 0.420 199 N N 3.570 122.285 118.700 0.025 0.000 2.440 199 N HA -0.058 4.681 4.740 -0.001 0.000 0.265 199 N C 1.157 176.693 175.510 0.045 0.000 1.239 199 N CA 0.281 53.358 53.050 0.045 0.000 0.909 199 N CB 1.206 39.725 38.487 0.054 0.000 1.066 199 N HN 0.436 nan 8.380 nan 0.000 0.474 200 V N 2.441 122.392 119.914 0.060 0.000 2.759 200 V HA 0.039 4.158 4.120 -0.001 0.000 0.256 200 V C 1.103 177.237 176.094 0.067 0.000 1.080 200 V CA 0.765 63.103 62.300 0.064 0.000 1.101 200 V CB -0.353 31.524 31.823 0.091 0.000 0.698 200 V HN 0.447 nan 8.190 nan 0.000 0.477 201 I N 1.948 122.565 120.570 0.078 0.000 2.371 201 I HA 0.358 4.527 4.170 -0.001 0.000 0.290 201 I C 1.007 177.155 176.117 0.052 0.000 1.028 201 I CA 0.087 61.431 61.300 0.074 0.000 1.345 201 I CB 1.310 39.367 38.000 0.095 0.000 1.407 201 I HN 0.281 nan 8.210 nan 0.000 0.501 202 K N 4.329 124.754 120.400 0.042 0.000 2.370 202 K HA 0.135 4.454 4.320 -0.001 0.000 0.194 202 K C 0.506 177.121 176.600 0.025 0.000 1.070 202 K CA 0.318 56.622 56.287 0.030 0.000 0.998 202 K CB 0.247 32.761 32.500 0.023 0.000 0.911 202 K HN 0.564 nan 8.250 nan 0.000 0.533 203 V N 0.669 120.600 119.914 0.029 0.000 2.872 203 V HA 0.152 4.271 4.120 -0.001 0.000 0.307 203 V C 0.674 176.779 176.094 0.018 0.000 1.072 203 V CA 0.119 62.433 62.300 0.023 0.000 1.148 203 V CB 0.839 32.678 31.823 0.028 0.000 0.954 203 V HN 0.165 nan 8.190 nan 0.000 0.490 204 K N 0.623 121.029 120.400 0.011 0.000 2.582 204 K HA 0.135 4.454 4.320 -0.001 0.000 0.204 204 K C 0.794 177.393 176.600 -0.001 0.000 1.221 204 K CA 0.468 56.758 56.287 0.004 0.000 1.048 204 K CB 0.390 32.893 32.500 0.006 0.000 1.011 204 K HN 0.983 nan 8.250 nan 0.000 0.597 205 D N 0.911 121.313 120.400 0.003 0.000 2.354 205 D HA -0.048 4.591 4.640 -0.001 0.000 0.209 205 D C 0.330 176.631 176.300 0.000 0.000 1.015 205 D CA 0.118 54.120 54.000 0.003 0.000 0.867 205 D CB 0.316 41.120 40.800 0.007 0.000 0.933 205 D HN 0.180 nan 8.370 nan 0.000 0.520 206 R N -0.685 119.813 120.500 -0.004 0.000 2.808 206 R HA 0.385 4.724 4.340 -0.001 0.000 0.272 206 R C 0.101 176.363 176.300 -0.063 0.000 0.995 206 R CA -0.667 55.427 56.100 -0.011 0.000 0.917 206 R CB 0.824 31.135 30.300 0.019 0.000 1.217 206 R HN -0.320 nan 8.270 nan 0.000 0.471 207 Q N 0.236 119.962 119.800 -0.124 0.000 2.084 207 Q HA -0.015 4.325 4.340 -0.001 0.000 0.202 207 Q C -0.361 175.257 176.000 -0.636 0.000 0.978 207 Q CA 1.853 57.412 55.803 -0.406 0.000 0.844 207 Q CB -0.197 28.260 28.738 -0.470 0.000 0.898 207 Q HN 0.479 nan 8.270 nan 0.000 0.426 208 Y N -0.913 119.426 120.300 0.066 0.000 2.492 208 Y HA 0.518 5.067 4.550 -0.001 0.000 0.346 208 Y C -0.342 175.595 175.900 0.061 0.000 0.997 208 Y CA -1.653 56.490 58.100 0.072 0.000 1.025 208 Y CB 1.495 39.996 38.460 0.068 0.000 1.263 208 Y HN -0.061 nan 8.280 nan 0.000 0.454 209 I N -1.823 118.874 120.570 0.211 0.000 2.934 209 I HA 0.730 4.900 4.170 -0.001 0.000 0.306 209 I C -0.444 175.741 176.117 0.114 0.000 1.110 209 I CA -1.138 60.241 61.300 0.131 0.000 1.019 209 I CB 2.203 40.260 38.000 0.095 0.000 1.227 209 I HN 0.399 nan 8.210 nan 0.000 0.434 210 S N 1.968 117.708 115.700 0.067 0.000 2.558 210 S HA -0.044 4.426 4.470 -0.001 0.000 0.287 210 S C 1.422 176.037 174.600 0.025 0.000 1.321 210 S CA 0.251 58.467 58.200 0.026 0.000 1.048 210 S CB 0.828 64.032 63.200 0.007 0.000 0.844 210 S HN 0.899 nan 8.310 nan 0.000 0.512 211 S N 1.964 117.633 115.700 -0.052 0.000 2.465 211 S HA -0.178 4.291 4.470 -0.001 0.000 0.241 211 S C 1.204 175.811 174.600 0.013 0.000 1.000 211 S CA 1.223 59.393 58.200 -0.049 0.000 0.964 211 S CB -0.521 62.427 63.200 -0.420 0.000 0.763 211 S HN 0.884 nan 8.310 nan 0.000 0.512 212 N N -0.086 118.610 118.700 -0.007 0.000 2.254 212 N HA 0.024 4.764 4.740 -0.001 0.000 0.190 212 N C 0.924 176.447 175.510 0.021 0.000 1.107 212 N CA 0.569 53.623 53.050 0.007 0.000 0.869 212 N CB -0.357 38.125 38.487 -0.009 0.000 0.983 212 N HN 0.268 nan 8.380 nan 0.000 0.487 213 T N 0.996 115.569 114.554 0.031 0.000 2.612 213 T HA -0.062 4.288 4.350 -0.001 0.000 0.259 213 T C 0.660 175.383 174.700 0.038 0.000 1.065 213 T CA 0.948 63.069 62.100 0.034 0.000 1.167 213 T CB -0.067 68.826 68.868 0.042 0.000 0.863 213 T HN 0.218 nan 8.240 nan 0.000 0.407 214 E N 2.327 122.559 120.200 0.054 0.000 2.313 214 E HA 0.161 4.511 4.350 -0.001 0.000 0.276 214 E C -0.518 176.116 176.600 0.057 0.000 1.031 214 E CA -0.184 56.249 56.400 0.055 0.000 0.857 214 E CB 0.480 30.222 29.700 0.070 0.000 1.040 214 E HN 0.250 nan 8.360 nan 0.000 0.408 215 N N 3.289 122.013 118.700 0.040 0.000 2.414 215 N HA 0.053 4.792 4.740 -0.001 0.000 0.256 215 N C 0.538 176.072 175.510 0.041 0.000 1.029 215 N CA -0.305 52.764 53.050 0.032 0.000 0.948 215 N CB 0.946 39.438 38.487 0.008 0.000 1.102 215 N HN 0.222 nan 8.380 nan 0.000 0.496 216 L N 2.683 123.946 121.223 0.066 0.000 2.721 216 L HA -0.055 4.285 4.340 -0.001 0.000 0.241 216 L C 1.351 178.264 176.870 0.072 0.000 1.168 216 L CA 0.967 55.883 54.840 0.126 0.000 0.866 216 L CB -0.616 41.520 42.059 0.129 0.000 0.996 216 L HN 0.481 nan 8.230 nan 0.000 0.451 217 L N -1.895 119.314 121.223 -0.022 0.000 2.693 217 L HA 0.162 4.502 4.340 -0.001 0.000 0.235 217 L C 1.292 178.097 176.870 -0.108 0.000 1.127 217 L CA 0.463 55.239 54.840 -0.107 0.000 0.914 217 L CB -0.233 41.766 42.059 -0.099 0.000 1.193 217 L HN 0.118 nan 8.230 nan 0.000 0.502 218 N N -0.423 118.241 118.700 -0.060 0.000 2.205 218 N HA 0.258 4.998 4.740 -0.001 0.000 0.201 218 N C 0.039 175.523 175.510 -0.043 0.000 1.128 218 N CA 0.017 53.038 53.050 -0.050 0.000 0.867 218 N CB 0.651 39.125 38.487 -0.022 0.000 0.996 218 N HN 0.290 nan 8.380 nan 0.000 0.503 219 I N -3.240 117.303 120.570 -0.045 0.000 2.750 219 I HA 0.568 4.738 4.170 -0.001 0.000 0.308 219 I C -0.387 175.685 176.117 -0.075 0.000 1.016 219 I CA -1.016 60.278 61.300 -0.011 0.000 1.098 219 I CB 1.715 39.764 38.000 0.082 0.000 1.279 219 I HN -0.266 nan 8.210 nan 0.000 0.454 220 N N 3.234 121.919 118.700 -0.024 0.000 2.733 220 N HA 0.432 5.172 4.740 -0.001 0.000 0.271 220 N C -2.817 172.717 175.510 0.039 0.000 1.720 220 N CA -1.636 51.390 53.050 -0.040 0.000 0.803 220 N CB 0.806 39.261 38.487 -0.053 0.000 1.208 220 N HN 0.458 nan 8.380 nan 0.000 0.498 221 P HA 0.232 nan 4.420 nan 0.000 0.275 221 P C -0.034 177.340 177.300 0.124 0.000 1.227 221 P CA -0.005 63.176 63.100 0.135 0.000 0.781 221 P CB 1.558 33.388 31.700 0.216 0.000 0.906 222 D N 1.420 121.859 120.400 0.064 0.000 2.183 222 D HA 0.038 4.677 4.640 -0.001 0.000 0.203 222 D C 0.724 177.090 176.300 0.111 0.000 0.969 222 D CA 1.341 55.382 54.000 0.068 0.000 0.842 222 D CB 0.414 41.202 40.800 -0.021 0.000 0.957 222 D HN 0.381 nan 8.370 nan 0.000 0.484 223 I N 0.990 121.605 120.570 0.075 0.000 2.582 223 I HA 0.308 4.478 4.170 -0.001 0.000 0.292 223 I C -0.660 175.534 176.117 0.127 0.000 1.066 223 I CA -0.669 60.702 61.300 0.119 0.000 1.053 223 I CB 2.881 40.922 38.000 0.069 0.000 1.241 223 I HN -0.314 nan 8.210 nan 0.000 0.421 224 I N 6.435 127.070 120.570 0.107 0.000 2.378 224 I HA 0.421 4.591 4.170 -0.001 0.000 0.291 224 I C -0.693 175.419 176.117 -0.007 0.000 0.992 224 I CA -0.556 60.774 61.300 0.050 0.000 1.154 224 I CB 1.640 39.647 38.000 0.013 0.000 1.315 224 I HN 0.266 nan 8.210 nan 0.000 0.448 225 L N 6.835 128.049 121.223 -0.016 0.000 2.317 225 L HA 0.582 4.922 4.340 -0.001 0.000 0.281 225 L C -0.234 176.505 176.870 -0.219 0.000 1.024 225 L CA -0.697 54.098 54.840 -0.075 0.000 0.810 225 L CB 1.311 43.350 42.059 -0.033 0.000 1.240 225 L HN 0.504 nan 8.230 nan 0.000 0.427 226 R N 3.932 124.223 120.500 -0.349 0.000 2.388 226 R HA 0.585 4.924 4.340 -0.001 0.000 0.314 226 R C -1.491 174.666 176.300 -0.238 0.000 0.959 226 R CA -0.884 54.879 56.100 -0.561 0.000 0.851 226 R CB 1.676 31.243 30.300 -1.222 0.000 1.168 226 R HN 0.323 nan 8.270 nan 0.000 0.472 227 L N 4.908 126.123 121.223 -0.012 0.000 2.317 227 L HA 0.552 4.891 4.340 -0.001 0.000 0.281 227 L C -2.163 174.865 176.870 0.263 0.000 1.024 227 L CA -1.903 53.011 54.840 0.124 0.000 0.810 227 L CB 1.347 43.502 42.059 0.160 0.000 1.240 227 L HN 0.413 nan 8.230 nan 0.000 0.427 228 P HA 0.385 nan 4.420 nan 0.000 0.290 228 P C -1.608 175.833 177.300 0.236 0.000 1.283 228 P CA -0.483 62.752 63.100 0.226 0.000 0.869 228 P CB 1.790 33.586 31.700 0.160 0.000 1.100 229 H N -0.322 118.798 119.070 0.083 0.000 2.954 229 H HA 0.501 5.057 4.556 -0.001 0.000 0.361 229 H C 0.926 176.297 175.328 0.071 0.000 1.122 229 H CA 0.883 56.976 56.048 0.074 0.000 1.217 229 H CB 1.290 31.064 29.762 0.020 0.000 1.776 229 H HN 0.702 nan 8.280 nan 0.000 0.533 230 G N 3.661 112.112 108.800 -0.581 0.000 3.909 230 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.218 230 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.218 230 G C -0.078 174.800 174.900 -0.037 0.000 1.404 230 G CA 0.436 45.309 45.100 -0.378 0.000 0.905 230 G HN 0.584 nan 8.290 nan 0.000 0.589 231 M N 1.618 121.194 119.600 -0.041 0.000 1.986 231 M HA 0.294 4.774 4.480 -0.001 0.000 0.247 231 M C -2.282 173.979 176.300 -0.065 0.000 0.851 231 M CA -1.445 53.826 55.300 -0.049 0.000 0.785 231 M CB 1.669 34.245 32.600 -0.041 0.000 1.554 231 M HN 0.039 nan 8.290 nan 0.000 0.361 232 P HA -0.151 nan 4.420 nan 0.000 0.218 232 P C 0.736 178.004 177.300 -0.054 0.000 1.148 232 P CA 1.558 64.629 63.100 -0.049 0.000 0.822 232 P CB 0.327 31.985 31.700 -0.070 0.000 0.784 233 E N 0.224 120.371 120.200 -0.090 0.000 2.028 233 E HA -0.197 4.153 4.350 -0.001 0.000 0.191 233 E C 2.073 178.641 176.600 -0.053 0.000 0.988 233 E CA 1.143 57.501 56.400 -0.071 0.000 0.799 233 E CB -1.234 28.414 29.700 -0.086 0.000 0.755 233 E HN 0.384 nan 8.360 nan 0.000 0.447 234 E N 0.954 121.119 120.200 -0.057 0.000 2.085 234 E HA -0.198 4.152 4.350 -0.001 0.000 0.194 234 E C 1.951 178.512 176.600 -0.065 0.000 0.994 234 E CA 1.410 57.779 56.400 -0.052 0.000 0.801 234 E CB 0.073 29.744 29.700 -0.048 0.000 0.743 234 E HN 0.132 nan 8.360 nan 0.000 0.453 235 V N 1.346 121.219 119.914 -0.069 0.000 2.307 235 V HA -0.229 3.891 4.120 -0.001 0.000 0.245 235 V C 2.490 178.531 176.094 -0.089 0.000 1.045 235 V CA 1.839 64.068 62.300 -0.120 0.000 1.024 235 V CB -0.460 31.322 31.823 -0.069 0.000 0.651 235 V HN 0.231 nan 8.190 nan 0.000 0.449 236 K N 0.599 121.008 120.400 0.015 0.000 2.057 236 K HA -0.227 4.092 4.320 -0.001 0.000 0.207 236 K C 2.261 178.876 176.600 0.025 0.000 1.049 236 K CA 1.896 58.224 56.287 0.069 0.000 0.931 236 K CB -0.192 32.324 32.500 0.027 0.000 0.714 236 K HN 0.653 nan 8.250 nan 0.000 0.440 237 K N 0.496 120.888 120.400 -0.013 0.000 2.148 237 K HA -0.099 4.221 4.320 -0.001 0.000 0.204 237 K C 2.147 178.737 176.600 -0.016 0.000 1.050 237 K CA 1.212 57.489 56.287 -0.016 0.000 0.942 237 K CB -0.204 32.284 32.500 -0.021 0.000 0.724 237 K HN -0.002 nan 8.250 nan 0.000 0.446 238 M N 0.453 120.022 119.600 -0.053 0.000 2.086 238 M HA -0.115 4.365 4.480 -0.001 0.000 0.261 238 M C 1.752 178.020 176.300 -0.054 0.000 1.067 238 M CA 1.778 57.032 55.300 -0.078 0.000 1.116 238 M CB -0.210 32.291 32.600 -0.164 0.000 1.348 238 M HN 0.253 nan 8.290 nan 0.000 0.407 239 F N 0.261 120.158 119.950 -0.088 0.000 2.171 239 F HA -0.293 4.233 4.527 -0.001 0.000 0.300 239 F C 2.572 178.251 175.800 -0.200 0.000 1.090 239 F CA 1.185 59.061 58.000 -0.207 0.000 1.293 239 F CB -0.189 38.605 39.000 -0.343 0.000 1.013 239 F HN 0.253 nan 8.300 nan 0.000 0.486 240 Q N 0.482 120.303 119.800 0.035 0.000 2.084 240 Q HA -0.215 4.124 4.340 -0.001 0.000 0.202 240 Q C 2.117 178.144 176.000 0.045 0.000 0.978 240 Q CA 1.593 57.389 55.803 -0.012 0.000 0.844 240 Q CB -0.136 28.589 28.738 -0.022 0.000 0.898 240 Q HN 0.237 nan 8.270 nan 0.000 0.426 241 K N -0.110 120.324 120.400 0.057 0.000 2.062 241 K HA -0.211 4.109 4.320 -0.001 0.000 0.205 241 K C 1.919 178.593 176.600 0.123 0.000 1.051 241 K CA 1.431 57.762 56.287 0.073 0.000 0.941 241 K CB -0.009 32.524 32.500 0.054 0.000 0.719 241 K HN 0.079 nan 8.250 nan 0.000 0.440 242 E N 0.178 120.474 120.200 0.161 0.000 2.058 242 E HA -0.195 4.155 4.350 -0.001 0.000 0.194 242 E C 1.519 178.257 176.600 0.230 0.000 0.997 242 E CA 1.661 58.202 56.400 0.236 0.000 0.801 242 E CB -0.316 29.552 29.700 0.279 0.000 0.746 242 E HN 0.315 nan 8.360 nan 0.000 0.450 243 F N 0.633 120.501 119.950 -0.137 0.000 2.456 243 F HA 0.143 4.669 4.527 -0.000 0.000 0.298 243 F C 2.040 177.852 175.800 0.020 0.000 1.104 243 F CA 0.851 58.721 58.000 -0.217 0.000 1.435 243 F CB 0.083 38.828 39.000 -0.425 0.000 1.078 243 F HN 0.008 nan 8.300 nan 0.000 0.546 244 K N -0.545 119.958 120.400 0.171 0.000 2.098 244 K HA -0.052 4.267 4.320 -0.001 0.000 0.203 244 K C 1.919 178.585 176.600 0.110 0.000 1.051 244 K CA 0.872 57.227 56.287 0.113 0.000 0.957 244 K CB -0.047 32.499 32.500 0.076 0.000 0.738 244 K HN 0.317 nan 8.250 nan 0.000 0.447 245 Q N 0.304 120.182 119.800 0.130 0.000 2.226 245 Q HA -0.002 4.338 4.340 -0.001 0.000 0.199 245 Q C 0.595 176.670 176.000 0.125 0.000 0.945 245 Q CA 0.140 56.010 55.803 0.112 0.000 0.861 245 Q CB 0.147 28.948 28.738 0.104 0.000 0.953 245 Q HN 0.080 nan 8.270 nan 0.000 0.490 246 N N 1.692 120.505 118.700 0.189 0.000 2.442 246 N HA -0.047 4.693 4.740 -0.001 0.000 0.265 246 N C -0.190 175.374 175.510 0.091 0.000 1.138 246 N CA 0.286 53.428 53.050 0.155 0.000 0.956 246 N CB 1.025 39.651 38.487 0.232 0.000 1.067 246 N HN 0.017 nan 8.380 nan 0.000 0.474 247 D N 2.920 123.344 120.400 0.039 0.000 2.264 247 D HA -0.107 4.533 4.640 -0.001 0.000 0.208 247 D C 1.770 178.100 176.300 0.049 0.000 0.966 247 D CA 0.691 54.718 54.000 0.045 0.000 0.864 247 D CB 0.103 40.953 40.800 0.084 0.000 0.933 247 D HN 0.791 nan 8.370 nan 0.000 0.499 248 I N -2.735 117.794 120.570 -0.068 0.000 2.361 248 I HA -0.166 4.003 4.170 -0.001 0.000 0.251 248 I C 2.052 178.172 176.117 0.005 0.000 1.133 248 I CA 0.975 62.239 61.300 -0.060 0.000 1.413 248 I CB -0.794 37.025 38.000 -0.303 0.000 1.073 248 I HN -0.062 nan 8.210 nan 0.000 0.424 249 W N 2.550 123.813 121.300 -0.063 0.000 2.388 249 W HA -0.106 4.554 4.660 -0.000 0.000 0.294 249 W C 2.675 179.166 176.519 -0.048 0.000 1.212 249 W CA 1.270 58.443 57.345 -0.287 0.000 1.271 249 W CB -0.234 28.743 29.460 -0.804 0.000 1.126 249 W HN 0.169 nan 8.180 nan 0.000 0.535 250 K N 0.036 120.476 120.400 0.067 0.000 2.280 250 K HA -0.167 4.153 4.320 -0.001 0.000 0.202 250 K C 1.071 177.615 176.600 -0.092 0.000 1.047 250 K CA 1.893 58.141 56.287 -0.065 0.000 0.942 250 K CB -0.767 31.603 32.500 -0.217 0.000 0.739 250 K HN 0.311 nan 8.250 nan 0.000 0.457 251 H N -0.676 118.492 119.070 0.162 0.000 2.544 251 H HA 0.178 4.733 4.556 -0.001 0.000 0.269 251 H C -0.221 175.156 175.328 0.082 0.000 0.970 251 H CA -0.298 55.800 56.048 0.083 0.000 1.219 251 H CB 0.040 29.803 29.762 0.002 0.000 1.421 251 H HN 0.015 nan 8.280 nan 0.000 0.555 252 F N 2.374 122.386 119.950 0.104 0.000 2.538 252 F HA -0.029 4.497 4.527 -0.001 0.000 0.371 252 F C 1.744 177.592 175.800 0.080 0.000 1.087 252 F CA -0.199 57.862 58.000 0.101 0.000 1.250 252 F CB 0.867 39.972 39.000 0.174 0.000 1.110 252 F HN 0.179 nan 8.300 nan 0.000 0.570 253 K N 2.338 122.838 120.400 0.168 0.000 2.148 253 K HA -0.096 4.224 4.320 -0.001 0.000 0.204 253 K C 1.848 178.524 176.600 0.126 0.000 1.050 253 K CA 1.279 57.633 56.287 0.111 0.000 0.942 253 K CB -0.318 32.218 32.500 0.061 0.000 0.724 253 K HN 0.616 nan 8.250 nan 0.000 0.446 254 A N 1.435 124.380 122.820 0.209 0.000 1.978 254 A HA -0.076 4.244 4.320 -0.001 0.000 0.220 254 A C 2.312 179.945 177.584 0.082 0.000 1.170 254 A CA 1.573 53.714 52.037 0.172 0.000 0.636 254 A CB -0.608 18.531 19.000 0.232 0.000 0.810 254 A HN 0.173 nan 8.150 nan 0.000 0.448 255 V N -0.448 119.559 119.914 0.156 0.000 2.346 255 V HA -0.187 3.933 4.120 -0.001 0.000 0.244 255 V C 2.392 178.496 176.094 0.016 0.000 1.037 255 V CA 2.235 64.596 62.300 0.102 0.000 1.029 255 V CB -0.557 31.390 31.823 0.207 0.000 0.663 255 V HN 0.512 nan 8.190 nan 0.000 0.454 256 K N 0.599 121.021 120.400 0.036 0.000 2.211 256 K HA -0.113 4.207 4.320 -0.001 0.000 0.204 256 K C 1.347 177.900 176.600 -0.078 0.000 1.047 256 K CA 1.375 57.656 56.287 -0.009 0.000 0.935 256 K CB -0.124 32.385 32.500 0.016 0.000 0.728 256 K HN 0.401 nan 8.250 nan 0.000 0.452 257 N N 0.677 119.292 118.700 -0.140 0.000 2.235 257 N HA 0.039 4.779 4.740 -0.001 0.000 0.209 257 N C -0.933 174.242 175.510 -0.558 0.000 1.122 257 N CA 0.133 52.997 53.050 -0.311 0.000 0.845 257 N CB 0.276 38.572 38.487 -0.317 0.000 1.004 257 N HN 0.157 nan 8.380 nan 0.000 0.499 258 N N 0.184 118.676 118.700 -0.347 0.000 2.725 258 N HA -0.206 4.534 4.740 -0.001 0.000 0.251 258 N C -0.823 174.439 175.510 -0.414 0.000 1.031 258 N CA 0.457 53.311 53.050 -0.327 0.000 0.720 258 N CB -1.651 36.700 38.487 -0.227 0.000 0.930 258 N HN 0.570 nan 8.380 nan 0.000 0.543 259 H N -1.167 117.736 119.070 -0.278 0.000 2.502 259 H HA 0.343 4.899 4.556 -0.001 0.000 0.268 259 H C -0.550 174.425 175.328 -0.587 0.000 1.177 259 H CA -0.681 55.100 56.048 -0.444 0.000 0.961 259 H CB 0.625 30.343 29.762 -0.074 0.000 1.737 259 H HN 0.001 nan 8.280 nan 0.000 0.569 260 V N 2.008 121.567 119.914 -0.591 0.000 2.347 260 V HA 0.176 4.295 4.120 -0.001 0.000 0.280 260 V C -0.749 174.933 176.094 -0.687 0.000 1.021 260 V CA -0.617 61.376 62.300 -0.513 0.000 0.847 260 V CB 0.172 31.741 31.823 -0.422 0.000 0.990 260 V HN 0.357 nan 8.190 nan 0.000 0.444 261 Y N 1.940 122.110 120.300 -0.216 0.000 2.364 261 Y HA 0.464 5.014 4.550 -0.001 0.000 0.340 261 Y C 0.279 176.006 175.900 -0.289 0.000 0.975 261 Y CA -1.141 56.831 58.100 -0.214 0.000 1.089 261 Y CB 1.414 39.775 38.460 -0.165 0.000 1.192 261 Y HN 0.523 nan 8.280 nan 0.000 0.454 262 D N 4.604 124.935 120.400 -0.114 0.000 2.347 262 D HA 0.293 4.933 4.640 -0.001 0.000 0.235 262 D C -0.408 175.842 176.300 -0.084 0.000 1.149 262 D CA -0.014 53.893 54.000 -0.155 0.000 0.850 262 D CB 1.251 41.959 40.800 -0.153 0.000 1.061 262 D HN 0.447 nan 8.370 nan 0.000 0.487 263 L N 2.044 123.201 121.223 -0.110 0.000 2.357 263 L HA 0.203 4.543 4.340 -0.001 0.000 0.273 263 L C 0.957 177.876 176.870 0.082 0.000 1.080 263 L CA -0.827 53.954 54.840 -0.098 0.000 0.803 263 L CB 1.029 42.866 42.059 -0.371 0.000 1.174 263 L HN 0.100 nan 8.230 nan 0.000 0.443 264 E N 1.702 122.021 120.200 0.199 0.000 2.316 264 E HA -0.030 4.319 4.350 -0.001 0.000 0.275 264 E C 0.616 177.381 176.600 0.275 0.000 1.029 264 E CA 0.091 56.612 56.400 0.202 0.000 0.871 264 E CB 1.241 31.047 29.700 0.177 0.000 1.022 264 E HN 0.525 nan 8.360 nan 0.000 0.418 265 E N 1.866 122.194 120.200 0.213 0.000 2.219 265 E HA -0.126 4.224 4.350 -0.001 0.000 0.198 265 E C -0.118 176.605 176.600 0.205 0.000 0.998 265 E CA 0.728 57.267 56.400 0.232 0.000 0.818 265 E CB 0.423 30.252 29.700 0.215 0.000 0.741 265 E HN 0.120 nan 8.360 nan 0.000 0.477 266 V N 2.309 122.316 119.914 0.155 0.000 2.334 266 V HA 0.169 4.289 4.120 -0.001 0.000 0.281 266 V C -1.870 174.247 176.094 0.038 0.000 1.016 266 V CA -0.975 61.375 62.300 0.083 0.000 0.832 266 V CB 1.561 33.428 31.823 0.073 0.000 0.999 266 V HN 0.164 nan 8.190 nan 0.000 0.439 267 P HA 0.204 nan 4.420 nan 0.000 0.262 267 P C -0.039 177.121 177.300 -0.233 0.000 1.304 267 P CA 0.045 63.006 63.100 -0.231 0.000 0.859 267 P CB 0.087 31.539 31.700 -0.414 0.000 1.310 268 F N 0.984 121.021 119.950 0.146 0.000 2.509 268 F HA 0.473 4.999 4.527 -0.001 0.000 0.344 268 F C 1.558 177.486 175.800 0.214 0.000 1.197 268 F CA -0.610 57.486 58.000 0.160 0.000 1.294 268 F CB 0.072 39.115 39.000 0.071 0.000 1.643 268 F HN -0.119 nan 8.300 nan 0.000 0.596 269 G N 0.543 109.582 108.800 0.400 0.000 2.537 269 G HA2 0.313 4.272 3.960 -0.001 0.000 0.297 269 G HA3 0.313 4.272 3.960 -0.001 0.000 0.297 269 G C 0.754 175.888 174.900 0.389 0.000 1.310 269 G CA -0.567 44.736 45.100 0.338 0.000 1.027 269 G HN 0.538 nan 8.290 nan 0.000 0.505 270 I N -0.547 120.198 120.570 0.293 0.000 3.291 270 I HA 0.119 4.288 4.170 -0.001 0.000 0.279 270 I C 1.160 177.475 176.117 0.330 0.000 1.294 270 I CA 1.000 62.444 61.300 0.241 0.000 1.428 270 I CB -0.008 37.936 38.000 -0.094 0.000 1.070 270 I HN 0.588 nan 8.210 nan 0.000 0.478 271 T N -2.508 112.203 114.554 0.261 0.000 2.812 271 T HA 0.713 5.062 4.350 -0.001 0.000 0.294 271 T C -0.156 174.432 174.700 -0.186 0.000 1.159 271 T CA -0.411 61.791 62.100 0.170 0.000 1.008 271 T CB 1.401 70.349 68.868 0.133 0.000 1.289 271 T HN 0.020 nan 8.240 nan 0.000 0.514 272 A N 0.971 123.491 122.820 -0.501 0.000 2.386 272 A HA 0.621 4.940 4.320 -0.001 0.000 0.246 272 A C 0.274 177.688 177.584 -0.283 0.000 1.089 272 A CA -0.393 50.948 52.037 -1.160 0.000 0.790 272 A CB -0.555 18.053 19.000 -0.653 0.000 1.042 272 A HN 1.086 nan 8.150 nan 0.000 0.497 273 N N -1.493 117.055 118.700 -0.253 0.000 2.927 273 N HA 0.316 5.056 4.740 -0.001 0.000 0.248 273 N C 0.276 175.796 175.510 0.016 0.000 1.443 273 N CA -0.144 52.908 53.050 0.005 0.000 0.870 273 N CB 1.562 40.040 38.487 -0.015 0.000 1.444 273 N HN 0.552 nan 8.380 nan 0.000 0.519 274 V N -1.516 118.431 119.914 0.055 0.000 3.444 274 V HA 0.027 4.147 4.120 -0.001 0.000 0.271 274 V C 0.653 176.774 176.094 0.045 0.000 1.188 274 V CA 1.399 63.729 62.300 0.049 0.000 1.168 274 V CB -0.902 30.951 31.823 0.051 0.000 0.810 274 V HN 0.707 nan 8.190 nan 0.000 0.500 275 D N 0.583 121.001 120.400 0.030 0.000 2.370 275 D HA 0.288 4.927 4.640 -0.001 0.000 0.230 275 D C 1.618 177.931 176.300 0.022 0.000 1.143 275 D CA 0.553 54.565 54.000 0.019 0.000 0.834 275 D CB 0.476 41.270 40.800 -0.010 0.000 0.944 275 D HN 0.454 nan 8.370 nan 0.000 0.504 276 A N 1.593 124.453 122.820 0.066 0.000 2.024 276 A HA -0.245 4.075 4.320 -0.001 0.000 0.220 276 A C 1.806 179.419 177.584 0.048 0.000 1.164 276 A CA 1.659 53.771 52.037 0.125 0.000 0.643 276 A CB -0.453 18.655 19.000 0.181 0.000 0.806 276 A HN 0.384 nan 8.150 nan 0.000 0.451 277 D N 0.510 120.929 120.400 0.033 0.000 2.104 277 D HA -0.234 4.405 4.640 -0.001 0.000 0.194 277 D C 1.621 177.919 176.300 -0.004 0.000 0.994 277 D CA 1.919 55.922 54.000 0.006 0.000 0.830 277 D CB -0.623 40.219 40.800 0.070 0.000 0.959 277 D HN 0.497 nan 8.370 nan 0.000 0.452 278 K N 0.441 120.833 120.400 -0.014 0.000 2.057 278 K HA 0.073 4.392 4.320 -0.001 0.000 0.206 278 K C 2.389 178.914 176.600 -0.125 0.000 1.050 278 K CA 1.149 57.405 56.287 -0.052 0.000 0.935 278 K CB -0.219 32.239 32.500 -0.069 0.000 0.715 278 K HN 0.220 nan 8.250 nan 0.000 0.439 279 A N 1.558 124.245 122.820 -0.222 0.000 1.877 279 A HA -0.164 4.156 4.320 -0.001 0.000 0.216 279 A C 2.183 179.735 177.584 -0.054 0.000 1.186 279 A CA 1.490 53.273 52.037 -0.422 0.000 0.620 279 A CB -0.459 18.274 19.000 -0.446 0.000 0.822 279 A HN 0.167 nan 8.150 nan 0.000 0.443 280 M N -0.841 118.753 119.600 -0.010 0.000 2.086 280 M HA -0.136 4.343 4.480 -0.001 0.000 0.261 280 M C 2.291 178.623 176.300 0.054 0.000 1.067 280 M CA 2.075 57.394 55.300 0.030 0.000 1.116 280 M CB -0.695 31.913 32.600 0.012 0.000 1.348 280 M HN 0.463 nan 8.290 nan 0.000 0.407 281 T N 0.029 114.603 114.554 0.034 0.000 2.737 281 T HA -0.167 4.183 4.350 -0.001 0.000 0.265 281 T C 1.802 176.562 174.700 0.100 0.000 1.038 281 T CA 1.235 63.369 62.100 0.057 0.000 1.144 281 T CB -0.292 68.591 68.868 0.025 0.000 0.866 281 T HN 0.446 nan 8.240 nan 0.000 0.434 282 Q N 0.083 119.935 119.800 0.087 0.000 2.084 282 Q HA -0.062 4.278 4.340 -0.001 0.000 0.202 282 Q C 2.337 178.364 176.000 0.045 0.000 0.978 282 Q CA 1.067 56.937 55.803 0.112 0.000 0.844 282 Q CB -0.316 28.545 28.738 0.204 0.000 0.898 282 Q HN 0.282 nan 8.270 nan 0.000 0.426 283 L N -0.322 120.926 121.223 0.042 0.000 2.056 283 L HA -0.171 4.168 4.340 -0.001 0.000 0.207 283 L C 2.148 178.686 176.870 -0.553 0.000 1.078 283 L CA 1.673 56.300 54.840 -0.355 0.000 0.749 283 L CB -0.750 41.112 42.059 -0.328 0.000 0.901 283 L HN 0.207 nan 8.230 nan 0.000 0.433 284 Y N 0.372 120.510 120.300 -0.270 0.000 2.151 284 Y HA -0.309 4.241 4.550 -0.001 0.000 0.284 284 Y C 2.182 178.099 175.900 0.028 0.000 1.166 284 Y CA 2.242 60.320 58.100 -0.037 0.000 1.163 284 Y CB -0.205 38.300 38.460 0.074 0.000 0.974 284 Y HN 0.315 nan 8.280 nan 0.000 0.511 285 D N 0.141 120.578 120.400 0.061 0.000 2.224 285 D HA -0.165 4.475 4.640 -0.001 0.000 0.205 285 D C 2.250 178.469 176.300 -0.136 0.000 0.965 285 D CA 1.101 55.104 54.000 0.005 0.000 0.852 285 D CB -0.386 40.458 40.800 0.074 0.000 0.947 285 D HN 0.487 nan 8.370 nan 0.000 0.494 286 L N -0.446 120.628 121.223 -0.247 0.000 2.056 286 L HA -0.107 4.232 4.340 -0.001 0.000 0.207 286 L C 2.217 178.915 176.870 -0.287 0.000 1.078 286 L CA 1.077 55.702 54.840 -0.359 0.000 0.749 286 L CB -0.244 41.490 42.059 -0.542 0.000 0.901 286 L HN -0.032 nan 8.230 nan 0.000 0.433 287 F N -1.237 118.432 119.950 -0.467 0.000 2.186 287 F HA -0.173 4.354 4.527 -0.001 0.000 0.299 287 F C 0.252 175.511 175.800 -0.901 0.000 1.090 287 F CA 0.048 57.621 58.000 -0.712 0.000 1.307 287 F CB 0.107 38.592 39.000 -0.858 0.000 1.019 287 F HN 0.068 nan 8.300 nan 0.000 0.489 288 Y N 1.566 121.737 120.300 -0.215 0.000 2.686 288 Y HA 0.318 4.868 4.550 -0.001 0.000 0.331 288 Y C -0.135 175.656 175.900 -0.183 0.000 0.996 288 Y CA -1.101 56.841 58.100 -0.264 0.000 1.293 288 Y CB 0.370 38.544 38.460 -0.476 0.000 1.092 288 Y HN -0.074 nan 8.280 nan 0.000 0.524 289 K N 0.000 120.388 120.400 -0.020 0.000 2.780 289 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 289 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 289 K CB 0.000 32.480 32.500 -0.033 0.000 1.064 289 K HN 0.000 nan 8.250 nan 0.000 0.543