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 3h1b_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAGPEIVKLK KILREKAVPP GTEVPLDVMR KGMEKVAFKA ADDIQVEQVT DATA SEQUENCE VAGCAAEWVR APGCQAGKAI LYLHGGGYVM GSINTHRSMV GEISRASQAA DATA SEQUENCE ALLLDYRLAP EHPFPAAVED GVAAYRWLLD QGFKPQHLSI SGDSAGGGLV DATA SEQUENCE LAVLVSARDQ GLPMPASAIP ISPWADMTCT NDSFKTRAEA DPMVAPGGIN DATA SEQUENCE KMAARYLNGA DAKHPYASPN FANLKGLPPL LIHVGRDEVL LDDSIKLDAK DATA SEQUENCE AKADGVKSTL EIWDDMIHVW HAFHPMLPEG KQAIVRVGEF MREQWAA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.278 176.300 -0.036 0.000 1.140 1 M CA 0.000 55.279 55.300 -0.034 0.000 0.988 1 M CB 0.000 32.576 32.600 -0.040 0.000 1.302 2 A N 2.479 125.279 122.820 -0.034 0.000 2.320 2 A HA 0.731 5.073 4.320 0.036 0.000 0.287 2 A C 0.780 178.348 177.584 -0.027 0.000 1.181 2 A CA -0.012 52.004 52.037 -0.036 0.000 0.831 2 A CB -0.182 18.795 19.000 -0.039 0.000 1.102 2 A HN 0.725 nan 8.150 nan 0.000 0.513 3 G N 2.737 111.523 108.800 -0.023 0.000 2.583 3 G HA2 0.270 4.252 3.960 0.036 0.000 0.230 3 G HA3 0.270 4.252 3.960 0.036 0.000 0.230 3 G C -0.897 173.995 174.900 -0.013 0.000 1.249 3 G CA -0.233 44.859 45.100 -0.012 0.000 0.857 3 G HN 0.576 nan 8.290 nan 0.000 0.569 4 P HA -0.039 nan 4.420 nan 0.000 0.223 4 P C 0.981 178.274 177.300 -0.012 0.000 1.151 4 P CA 1.020 64.113 63.100 -0.011 0.000 0.787 4 P CB 0.426 32.122 31.700 -0.007 0.000 0.788 5 E N -0.537 119.659 120.200 -0.007 0.000 2.112 5 E HA -0.052 4.320 4.350 0.036 0.000 0.190 5 E C 1.892 178.478 176.600 -0.023 0.000 0.979 5 E CA 0.444 56.839 56.400 -0.008 0.000 0.814 5 E CB -0.790 28.915 29.700 0.008 0.000 0.762 5 E HN 0.170 nan 8.360 nan 0.000 0.460 6 I N -0.275 120.281 120.570 -0.023 0.000 2.500 6 I HA -0.119 4.073 4.170 0.036 0.000 0.252 6 I C 1.787 177.874 176.117 -0.050 0.000 1.142 6 I CA 0.675 61.951 61.300 -0.041 0.000 1.451 6 I CB 0.065 38.042 38.000 -0.039 0.000 1.093 6 I HN -0.078 nan 8.210 nan 0.000 0.430 7 V N 1.093 120.983 119.914 -0.039 0.000 2.332 7 V HA -0.294 3.847 4.120 0.036 0.000 0.248 7 V C 2.660 178.730 176.094 -0.040 0.000 1.055 7 V CA 2.009 64.286 62.300 -0.038 0.000 1.038 7 V CB -0.770 31.035 31.823 -0.029 0.000 0.651 7 V HN 0.406 nan 8.190 nan 0.000 0.450 8 K N -0.597 119.781 120.400 -0.037 0.000 2.062 8 K HA -0.135 4.206 4.320 0.036 0.000 0.205 8 K C 2.159 178.727 176.600 -0.053 0.000 1.051 8 K CA 1.348 57.613 56.287 -0.036 0.000 0.941 8 K CB -0.249 32.235 32.500 -0.026 0.000 0.719 8 K HN 0.339 nan 8.250 nan 0.000 0.440 9 L N 1.973 123.150 121.223 -0.077 0.000 2.017 9 L HA -0.167 4.194 4.340 0.036 0.000 0.208 9 L C 2.051 178.833 176.870 -0.146 0.000 1.073 9 L CA 1.823 56.581 54.840 -0.137 0.000 0.745 9 L CB -0.405 41.531 42.059 -0.206 0.000 0.894 9 L HN 0.013 nan 8.230 nan 0.000 0.432 10 K N -0.111 120.221 120.400 -0.114 0.000 2.000 10 K HA -0.318 4.024 4.320 0.036 0.000 0.218 10 K C 2.151 178.713 176.600 -0.063 0.000 1.053 10 K CA 2.490 58.726 56.287 -0.085 0.000 0.946 10 K CB -0.402 32.060 32.500 -0.063 0.000 0.723 10 K HN 0.317 nan 8.250 nan 0.000 0.446 11 K N 1.019 121.389 120.400 -0.050 0.000 2.107 11 K HA -0.223 4.119 4.320 0.036 0.000 0.211 11 K C 1.948 178.526 176.600 -0.036 0.000 1.049 11 K CA 1.941 58.206 56.287 -0.037 0.000 0.927 11 K CB -0.225 32.257 32.500 -0.029 0.000 0.714 11 K HN 0.145 nan 8.250 nan 0.000 0.452 12 I N 0.835 121.379 120.570 -0.044 0.000 2.202 12 I HA -0.279 3.913 4.170 0.036 0.000 0.242 12 I C 2.303 178.399 176.117 -0.035 0.000 1.091 12 I CA 1.000 62.279 61.300 -0.035 0.000 1.368 12 I CB -0.218 37.761 38.000 -0.034 0.000 1.058 12 I HN 0.241 nan 8.210 nan 0.000 0.410 13 L N 0.094 121.283 121.223 -0.057 0.000 1.989 13 L HA -0.273 4.089 4.340 0.036 0.000 0.211 13 L C 2.780 179.635 176.870 -0.026 0.000 1.071 13 L CA 1.524 56.336 54.840 -0.046 0.000 0.749 13 L CB -0.629 41.380 42.059 -0.083 0.000 0.890 13 L HN 0.175 nan 8.230 nan 0.000 0.431 14 R N 0.212 120.694 120.500 -0.030 0.000 2.091 14 R HA -0.192 4.170 4.340 0.036 0.000 0.238 14 R C 2.148 178.439 176.300 -0.016 0.000 1.136 14 R CA 1.589 57.676 56.100 -0.021 0.000 0.959 14 R CB -0.149 30.136 30.300 -0.024 0.000 0.856 14 R HN 0.394 nan 8.270 nan 0.000 0.437 15 E N -0.339 119.851 120.200 -0.016 0.000 2.028 15 E HA -0.170 4.202 4.350 0.036 0.000 0.191 15 E C 1.641 178.237 176.600 -0.008 0.000 0.988 15 E CA 1.427 57.820 56.400 -0.011 0.000 0.799 15 E CB 0.020 29.713 29.700 -0.011 0.000 0.755 15 E HN 0.194 nan 8.360 nan 0.000 0.447 16 K N 0.399 120.795 120.400 -0.007 0.000 2.525 16 K HA 0.115 4.456 4.320 0.036 0.000 0.192 16 K C 0.110 176.709 176.600 -0.002 0.000 1.029 16 K CA -0.023 56.262 56.287 -0.003 0.000 1.029 16 K CB 0.403 32.902 32.500 -0.001 0.000 0.814 16 K HN 0.026 nan 8.250 nan 0.000 0.503 17 A N 1.158 123.977 122.820 -0.002 0.000 2.440 17 A HA 0.180 4.522 4.320 0.036 0.000 0.251 17 A C 0.165 177.749 177.584 -0.001 0.000 1.089 17 A CA -0.438 51.599 52.037 -0.000 0.000 0.779 17 A CB 0.407 19.406 19.000 -0.002 0.000 1.022 17 A HN -0.003 nan 8.150 nan 0.000 0.492 18 V N 4.568 124.482 119.914 0.001 0.000 2.673 18 V HA 0.110 4.252 4.120 0.036 0.000 0.303 18 V C -1.842 174.252 176.094 0.000 0.000 1.046 18 V CA -0.371 61.930 62.300 0.001 0.000 1.126 18 V CB 0.574 32.398 31.823 0.002 0.000 0.934 18 V HN 0.785 nan 8.190 nan 0.000 0.487 19 P HA 0.265 nan 4.420 nan 0.000 0.284 19 P C -2.422 174.878 177.300 0.001 0.000 1.343 19 P CA -1.288 61.812 63.100 0.000 0.000 0.826 19 P CB 0.127 31.828 31.700 0.000 0.000 0.956 20 P HA 0.122 nan 4.420 nan 0.000 0.260 20 P C 0.721 178.024 177.300 0.004 0.000 1.651 20 P CA 0.134 63.236 63.100 0.003 0.000 1.139 20 P CB 0.364 32.065 31.700 0.002 0.000 1.756 21 G N 1.407 110.210 108.800 0.004 0.000 3.189 21 G HA2 -0.003 3.979 3.960 0.036 0.000 0.225 21 G HA3 -0.003 3.979 3.960 0.036 0.000 0.225 21 G C 0.444 175.348 174.900 0.006 0.000 1.159 21 G CA 0.100 45.203 45.100 0.005 0.000 0.763 21 G HN 0.452 nan 8.290 nan 0.000 0.549 22 T N 0.532 115.090 114.554 0.006 0.000 2.817 22 T HA 0.394 4.766 4.350 0.036 0.000 0.293 22 T C -0.615 174.090 174.700 0.008 0.000 0.964 22 T CA -0.312 61.792 62.100 0.006 0.000 1.085 22 T CB 1.291 70.162 68.868 0.005 0.000 0.921 22 T HN 0.183 nan 8.240 nan 0.000 0.502 23 E N 3.669 123.875 120.200 0.010 0.000 2.081 23 E HA 0.447 4.819 4.350 0.036 0.000 0.276 23 E C -1.054 175.554 176.600 0.013 0.000 0.950 23 E CA -0.481 55.927 56.400 0.013 0.000 0.776 23 E CB 0.807 30.515 29.700 0.013 0.000 1.094 23 E HN 0.389 nan 8.360 nan 0.000 0.402 24 V N 7.726 127.649 119.914 0.015 0.000 2.383 24 V HA 0.318 4.459 4.120 0.036 0.000 0.275 24 V C -1.774 174.331 176.094 0.019 0.000 1.036 24 V CA -1.753 60.556 62.300 0.014 0.000 0.889 24 V CB 1.013 32.844 31.823 0.013 0.000 0.985 24 V HN 0.754 nan 8.190 nan 0.000 0.459 25 P HA 0.002 nan 4.420 nan 0.000 0.270 25 P C 1.132 178.447 177.300 0.026 0.000 1.221 25 P CA -0.047 63.066 63.100 0.021 0.000 0.788 25 P CB 1.229 32.939 31.700 0.017 0.000 0.904 26 L N 0.912 122.154 121.223 0.033 0.000 1.955 26 L HA -0.191 4.171 4.340 0.036 0.000 0.213 26 L C 2.192 179.081 176.870 0.032 0.000 1.072 26 L CA 2.576 57.441 54.840 0.041 0.000 0.755 26 L CB -0.716 41.373 42.059 0.051 0.000 0.888 26 L HN 0.518 nan 8.230 nan 0.000 0.432 27 D N -0.843 119.573 120.400 0.026 0.000 2.264 27 D HA -0.141 4.520 4.640 0.036 0.000 0.208 27 D C 2.003 178.310 176.300 0.012 0.000 0.966 27 D CA 1.036 55.048 54.000 0.019 0.000 0.864 27 D CB -0.483 40.327 40.800 0.016 0.000 0.933 27 D HN 0.234 nan 8.370 nan 0.000 0.499 28 V N 1.008 120.929 119.914 0.012 0.000 2.332 28 V HA -0.275 3.867 4.120 0.036 0.000 0.248 28 V C 2.850 178.948 176.094 0.008 0.000 1.055 28 V CA 1.961 64.265 62.300 0.008 0.000 1.038 28 V CB -0.540 31.288 31.823 0.007 0.000 0.651 28 V HN 0.209 nan 8.190 nan 0.000 0.450 29 M N -1.052 118.557 119.600 0.015 0.000 2.117 29 M HA -0.189 4.312 4.480 0.036 0.000 0.262 29 M C 2.457 178.765 176.300 0.013 0.000 1.065 29 M CA 1.882 57.192 55.300 0.017 0.000 1.114 29 M CB -0.435 32.182 32.600 0.028 0.000 1.361 29 M HN 0.202 nan 8.290 nan 0.000 0.408 30 R N 0.271 120.780 120.500 0.015 0.000 2.070 30 R HA -0.114 4.247 4.340 0.036 0.000 0.233 30 R C 2.175 178.470 176.300 -0.008 0.000 1.137 30 R CA 1.378 57.482 56.100 0.007 0.000 0.945 30 R CB -0.278 30.030 30.300 0.013 0.000 0.845 30 R HN 0.350 nan 8.270 nan 0.000 0.430 31 K N -0.341 120.054 120.400 -0.008 0.000 2.152 31 K HA -0.104 4.238 4.320 0.036 0.000 0.206 31 K C 2.120 178.706 176.600 -0.023 0.000 1.048 31 K CA 1.340 57.618 56.287 -0.015 0.000 0.933 31 K CB -0.219 32.275 32.500 -0.010 0.000 0.721 31 K HN 0.322 nan 8.250 nan 0.000 0.447 32 G N 1.287 110.076 108.800 -0.019 0.000 2.404 32 G HA2 -0.236 3.746 3.960 0.036 0.000 0.215 32 G HA3 -0.236 3.746 3.960 0.036 0.000 0.215 32 G C 1.471 176.344 174.900 -0.044 0.000 1.174 32 G CA 0.373 45.457 45.100 -0.027 0.000 0.780 32 G HN 0.109 nan 8.290 nan 0.000 0.537 33 M N 0.178 119.755 119.600 -0.038 0.000 2.202 33 M HA -0.050 4.452 4.480 0.036 0.000 0.262 33 M C 2.477 178.728 176.300 -0.081 0.000 1.063 33 M CA 1.112 56.379 55.300 -0.055 0.000 1.097 33 M CB -0.088 32.496 32.600 -0.027 0.000 1.382 33 M HN 0.195 nan 8.290 nan 0.000 0.413 34 E N 0.626 120.788 120.200 -0.064 0.000 2.072 34 E HA -0.189 4.183 4.350 0.036 0.000 0.190 34 E C 1.800 178.354 176.600 -0.077 0.000 0.982 34 E CA 1.471 57.830 56.400 -0.068 0.000 0.803 34 E CB -0.174 29.495 29.700 -0.052 0.000 0.755 34 E HN 0.604 nan 8.360 nan 0.000 0.453 35 K N 0.755 121.113 120.400 -0.070 0.000 2.186 35 K HA -0.040 4.301 4.320 0.036 0.000 0.202 35 K C 1.950 178.493 176.600 -0.095 0.000 1.052 35 K CA 1.156 57.404 56.287 -0.065 0.000 0.965 35 K CB -0.515 31.959 32.500 -0.044 0.000 0.746 35 K HN 0.087 nan 8.250 nan 0.000 0.457 36 V N -1.832 118.006 119.914 -0.126 0.000 3.541 36 V HA 0.377 4.519 4.120 0.036 0.000 0.267 36 V C 0.904 176.786 176.094 -0.354 0.000 1.213 36 V CA -0.207 61.972 62.300 -0.200 0.000 1.149 36 V CB -1.078 30.638 31.823 -0.179 0.000 0.822 36 V HN 0.326 nan 8.190 nan 0.000 0.462 37 A N 0.944 123.596 122.820 -0.279 0.000 2.546 37 A HA 0.433 4.775 4.320 0.036 0.000 0.243 37 A C -0.204 177.212 177.584 -0.281 0.000 1.063 37 A CA -0.085 51.766 52.037 -0.310 0.000 0.757 37 A CB -0.687 18.213 19.000 -0.167 0.000 0.991 37 A HN 0.470 nan 8.150 nan 0.000 0.503 38 F N 1.575 121.465 119.950 -0.100 0.000 2.495 38 F HA 0.222 4.770 4.527 0.035 0.000 0.365 38 F C 1.090 176.851 175.800 -0.066 0.000 1.090 38 F CA 0.040 57.988 58.000 -0.087 0.000 1.235 38 F CB 0.653 39.578 39.000 -0.125 0.000 1.119 38 F HN 0.602 nan 8.300 nan 0.000 0.562 39 K N 2.888 123.387 120.400 0.165 0.000 2.437 39 K HA 0.288 4.630 4.320 0.036 0.000 0.277 39 K C 0.151 176.798 176.600 0.079 0.000 1.073 39 K CA -0.272 56.069 56.287 0.090 0.000 1.105 39 K CB 0.145 32.689 32.500 0.073 0.000 0.881 39 K HN 0.798 nan 8.250 nan 0.000 0.475 40 A N 3.787 126.641 122.820 0.056 0.000 2.547 40 A HA 0.275 4.617 4.320 0.036 0.000 0.233 40 A C 0.203 177.810 177.584 0.038 0.000 1.067 40 A CA 0.298 52.364 52.037 0.048 0.000 0.763 40 A CB 0.025 19.043 19.000 0.031 0.000 1.007 40 A HN 0.933 nan 8.150 nan 0.000 0.506 41 A N 1.078 123.920 122.820 0.037 0.000 2.507 41 A HA 0.321 4.663 4.320 0.036 0.000 0.235 41 A C 0.948 178.545 177.584 0.021 0.000 1.070 41 A CA 0.420 52.472 52.037 0.026 0.000 0.768 41 A CB 0.091 19.105 19.000 0.024 0.000 1.011 41 A HN 0.972 nan 8.150 nan 0.000 0.502 42 D N 0.688 121.098 120.400 0.017 0.000 2.325 42 D HA -0.064 4.598 4.640 0.036 0.000 0.234 42 D C 0.135 176.444 176.300 0.015 0.000 1.122 42 D CA 0.619 54.628 54.000 0.016 0.000 0.850 42 D CB 0.024 40.833 40.800 0.015 0.000 0.921 42 D HN 0.582 nan 8.370 nan 0.000 0.513 43 D N -0.088 120.320 120.400 0.014 0.000 2.349 43 D HA -0.025 4.637 4.640 0.036 0.000 0.214 43 D C 0.597 176.906 176.300 0.014 0.000 1.063 43 D CA -0.460 53.547 54.000 0.012 0.000 0.847 43 D CB 0.093 40.899 40.800 0.009 0.000 0.933 43 D HN 0.081 nan 8.370 nan 0.000 0.513 44 I N 2.791 123.371 120.570 0.016 0.000 2.452 44 I HA 0.118 4.310 4.170 0.036 0.000 0.287 44 I C 0.850 176.983 176.117 0.028 0.000 1.079 44 I CA -0.340 60.973 61.300 0.021 0.000 1.387 44 I CB 0.028 38.040 38.000 0.019 0.000 1.404 44 I HN 0.171 nan 8.210 nan 0.000 0.522 45 Q N 5.416 125.236 119.800 0.034 0.000 2.240 45 Q HA 0.892 5.254 4.340 0.036 0.000 0.260 45 Q C -1.267 174.771 176.000 0.064 0.000 1.018 45 Q CA -0.870 54.958 55.803 0.041 0.000 0.898 45 Q CB 2.609 31.368 28.738 0.034 0.000 1.301 45 Q HN 0.346 nan 8.270 nan 0.000 0.469 46 V N -0.274 119.684 119.914 0.073 0.000 3.178 46 V HA 0.498 4.639 4.120 0.036 0.000 0.302 46 V C -1.618 174.541 176.094 0.109 0.000 1.262 46 V CA -0.619 61.740 62.300 0.097 0.000 1.030 46 V CB 2.375 34.237 31.823 0.065 0.000 1.074 46 V HN 0.939 nan 8.190 nan 0.000 0.438 47 E N 2.188 122.476 120.200 0.146 0.000 2.367 47 E HA 0.321 4.692 4.350 0.036 0.000 0.292 47 E C -1.419 175.270 176.600 0.149 0.000 0.900 47 E CA -0.469 56.029 56.400 0.162 0.000 0.807 47 E CB 1.772 31.625 29.700 0.254 0.000 1.337 47 E HN 0.735 nan 8.360 nan 0.000 0.394 48 Q N 1.734 121.586 119.800 0.087 0.000 2.314 48 Q HA 0.442 4.804 4.340 0.036 0.000 0.258 48 Q C -0.151 175.873 176.000 0.040 0.000 0.954 48 Q CA -0.362 55.464 55.803 0.037 0.000 0.890 48 Q CB 1.664 30.412 28.738 0.016 0.000 1.210 48 Q HN 0.365 nan 8.270 nan 0.000 0.410 49 V N -1.244 118.649 119.914 -0.034 0.000 3.130 49 V HA 0.747 4.889 4.120 0.036 0.000 0.310 49 V C -0.465 175.538 176.094 -0.151 0.000 1.158 49 V CA -1.067 61.201 62.300 -0.054 0.000 1.029 49 V CB 1.960 33.719 31.823 -0.106 0.000 1.057 49 V HN 0.769 nan 8.190 nan 0.000 0.436 50 T N 0.580 115.045 114.554 -0.148 0.000 2.812 50 T HA 0.732 5.103 4.350 0.036 0.000 0.282 50 T C -1.253 173.233 174.700 -0.357 0.000 0.990 50 T CA -0.389 61.591 62.100 -0.199 0.000 0.960 50 T CB 1.265 70.075 68.868 -0.097 0.000 0.948 50 T HN 0.875 nan 8.240 nan 0.000 0.438 51 V N 4.618 124.219 119.914 -0.522 0.000 2.419 51 V HA 0.724 4.866 4.120 0.036 0.000 0.287 51 V C 0.716 176.560 176.094 -0.417 0.000 1.017 51 V CA -0.164 61.627 62.300 -0.849 0.000 0.844 51 V CB 0.586 31.725 31.823 -1.139 0.000 1.011 51 V HN 1.573 nan 8.190 nan 0.000 0.429 52 A N 3.821 126.491 122.820 -0.250 0.000 2.925 52 A HA 0.074 4.416 4.320 0.036 0.000 0.265 52 A C 1.721 179.247 177.584 -0.098 0.000 1.419 52 A CA 1.216 53.186 52.037 -0.113 0.000 0.807 52 A CB -1.583 17.352 19.000 -0.108 0.000 1.043 52 A HN 2.616 nan 8.150 nan 0.000 0.600 53 G N -3.389 105.352 108.800 -0.098 0.000 2.189 53 G HA2 -0.189 3.793 3.960 0.036 0.000 0.267 53 G HA3 -0.189 3.793 3.960 0.036 0.000 0.267 53 G C 0.540 175.383 174.900 -0.095 0.000 0.975 53 G CA 0.774 45.829 45.100 -0.076 0.000 0.644 53 G HN 1.810 nan 8.290 nan 0.000 0.537 54 C N 0.985 120.206 119.300 -0.131 0.000 2.391 54 C HA 0.854 5.335 4.460 0.036 0.000 0.339 54 C C 1.213 176.115 174.990 -0.148 0.000 1.205 54 C CA -0.240 58.703 59.018 -0.125 0.000 1.937 54 C CB 1.030 28.696 27.740 -0.122 0.000 2.341 54 C HN 1.150 nan 8.230 nan 0.000 0.516 55 A N 2.058 124.808 122.820 -0.117 0.000 2.531 55 A HA 0.555 4.897 4.320 0.036 0.000 0.236 55 A C 0.294 177.786 177.584 -0.153 0.000 1.062 55 A CA 0.686 52.652 52.037 -0.118 0.000 0.760 55 A CB -0.004 18.943 19.000 -0.088 0.000 0.995 55 A HN 1.497 nan 8.150 nan 0.000 0.501 56 A N 1.735 124.446 122.820 -0.182 0.000 2.533 56 A HA 0.857 5.199 4.320 0.036 0.000 0.293 56 A C -0.648 176.834 177.584 -0.170 0.000 1.228 56 A CA -0.543 51.364 52.037 -0.217 0.000 0.689 56 A CB 1.215 19.986 19.000 -0.382 0.000 1.303 56 A HN 0.807 nan 8.150 nan 0.000 0.444 57 E N -0.516 119.586 120.200 -0.162 0.000 2.311 57 E HA 0.251 4.622 4.350 0.036 0.000 0.281 57 E C -1.876 174.704 176.600 -0.033 0.000 0.905 57 E CA -0.156 56.212 56.400 -0.055 0.000 0.778 57 E CB 1.389 31.088 29.700 -0.001 0.000 1.240 57 E HN 0.594 nan 8.360 nan 0.000 0.410 58 W N 2.764 124.088 121.300 0.039 0.000 2.251 58 W HA 0.239 4.920 4.660 0.035 0.000 0.327 58 W C -0.162 176.381 176.519 0.039 0.000 1.361 58 W CA -0.417 56.963 57.345 0.058 0.000 1.234 58 W CB 0.819 30.332 29.460 0.088 0.000 1.212 58 W HN 0.178 nan 8.180 nan 0.000 0.557 59 V N 5.755 125.864 119.914 0.325 0.000 2.326 59 V HA 0.399 4.541 4.120 0.036 0.000 0.281 59 V C -0.221 175.960 176.094 0.146 0.000 1.015 59 V CA -1.021 61.379 62.300 0.167 0.000 0.823 59 V CB 0.980 32.856 31.823 0.089 0.000 1.009 59 V HN 0.471 nan 8.190 nan 0.000 0.436 60 R N 3.260 123.822 120.500 0.103 0.000 2.439 60 R HA 0.770 5.132 4.340 0.036 0.000 0.310 60 R C 0.148 176.472 176.300 0.041 0.000 0.955 60 R CA -0.378 55.760 56.100 0.065 0.000 0.853 60 R CB 2.167 32.486 30.300 0.032 0.000 1.171 60 R HN 0.775 nan 8.270 nan 0.000 0.449 61 A N 4.559 127.398 122.820 0.032 0.000 2.325 61 A HA 0.378 4.720 4.320 0.036 0.000 0.260 61 A C -2.053 175.539 177.584 0.014 0.000 1.133 61 A CA -1.057 50.991 52.037 0.018 0.000 0.801 61 A CB -0.341 18.668 19.000 0.014 0.000 1.092 61 A HN 0.410 nan 8.150 nan 0.000 0.504 62 P HA 0.377 nan 4.420 nan 0.000 0.271 62 P C 0.491 177.795 177.300 0.007 0.000 1.216 62 P CA 1.491 64.594 63.100 0.006 0.000 0.776 62 P CB 0.700 32.404 31.700 0.006 0.000 0.881 63 G N 0.960 109.761 108.800 0.001 0.000 2.140 63 G HA2 -0.192 3.790 3.960 0.036 0.000 0.211 63 G HA3 -0.192 3.790 3.960 0.036 0.000 0.211 63 G C -0.011 174.889 174.900 0.000 0.000 1.013 63 G CA -0.557 44.545 45.100 0.002 0.000 0.705 63 G HN 0.655 nan 8.290 nan 0.000 0.508 64 C N 0.240 119.534 119.300 -0.010 0.000 2.463 64 C HA 0.629 5.110 4.460 0.036 0.000 0.380 64 C C 0.829 175.791 174.990 -0.046 0.000 1.264 64 C CA -0.506 58.502 59.018 -0.018 0.000 2.161 64 C CB 1.236 28.965 27.740 -0.017 0.000 2.515 64 C HN 0.629 nan 8.230 nan 0.000 0.565 65 Q N 1.623 121.385 119.800 -0.064 0.000 2.296 65 Q HA 0.503 4.865 4.340 0.036 0.000 0.262 65 Q C 0.019 175.937 176.000 -0.138 0.000 0.981 65 Q CA 0.264 56.000 55.803 -0.113 0.000 0.905 65 Q CB 0.944 29.592 28.738 -0.150 0.000 1.186 65 Q HN 0.857 nan 8.270 nan 0.000 0.399 66 A N 2.244 124.980 122.820 -0.140 0.000 2.409 66 A HA 0.569 4.910 4.320 0.036 0.000 0.262 66 A C 1.090 178.557 177.584 -0.195 0.000 1.113 66 A CA 0.567 52.513 52.037 -0.150 0.000 0.790 66 A CB -0.068 18.841 19.000 -0.152 0.000 1.046 66 A HN 1.007 nan 8.150 nan 0.000 0.496 67 G N 2.084 110.792 108.800 -0.154 0.000 2.376 67 G HA2 -0.172 3.810 3.960 0.036 0.000 0.208 67 G HA3 -0.172 3.810 3.960 0.036 0.000 0.208 67 G C 0.276 175.142 174.900 -0.056 0.000 1.032 67 G CA 0.186 45.161 45.100 -0.207 0.000 0.641 67 G HN 0.780 nan 8.290 nan 0.000 0.503 68 K N 1.064 121.356 120.400 -0.179 0.000 2.130 68 K HA 0.774 5.115 4.320 0.036 0.000 0.268 68 K C -0.179 176.384 176.600 -0.062 0.000 0.983 68 K CA 0.168 56.249 56.287 -0.343 0.000 0.893 68 K CB 2.104 34.013 32.500 -0.986 0.000 1.066 68 K HN 0.785 nan 8.250 nan 0.000 0.450 69 A N 2.789 125.601 122.820 -0.013 0.000 2.549 69 A HA 0.612 4.954 4.320 0.036 0.000 0.297 69 A C -1.201 176.533 177.584 0.251 0.000 1.061 69 A CA -0.826 51.240 52.037 0.049 0.000 0.690 69 A CB 0.833 19.590 19.000 -0.404 0.000 1.287 69 A HN 0.672 nan 8.150 nan 0.000 0.402 70 I N 1.771 122.516 120.570 0.291 0.000 2.339 70 I HA 0.302 4.493 4.170 0.036 0.000 0.290 70 I C -0.531 175.711 176.117 0.208 0.000 0.994 70 I CA -0.698 60.775 61.300 0.287 0.000 1.191 70 I CB 1.642 39.820 38.000 0.297 0.000 1.343 70 I HN 0.547 nan 8.210 nan 0.000 0.458 71 L N 8.228 129.551 121.223 0.167 0.000 2.385 71 L HA 0.203 4.564 4.340 0.036 0.000 0.281 71 L C -1.086 175.837 176.870 0.087 0.000 1.106 71 L CA 0.189 55.092 54.840 0.105 0.000 0.856 71 L CB -0.294 41.829 42.059 0.106 0.000 1.186 71 L HN 0.414 nan 8.230 nan 0.000 0.453 72 Y N 5.706 126.006 120.300 -0.001 0.000 2.342 72 Y HA 0.517 5.088 4.550 0.035 0.000 0.338 72 Y C -0.739 175.152 175.900 -0.014 0.000 0.965 72 Y CA -0.659 57.437 58.100 -0.006 0.000 1.159 72 Y CB 0.952 39.422 38.460 0.017 0.000 1.157 72 Y HN 0.503 nan 8.280 nan 0.000 0.486 73 L N 7.556 128.384 121.223 -0.658 0.000 2.272 73 L HA 0.291 4.653 4.340 0.036 0.000 0.284 73 L C -0.114 176.452 176.870 -0.507 0.000 1.045 73 L CA -0.983 53.600 54.840 -0.429 0.000 0.842 73 L CB 0.026 41.839 42.059 -0.410 0.000 1.224 73 L HN 0.722 nan 8.230 nan 0.000 0.430 74 H N 1.192 120.135 119.070 -0.212 0.000 2.836 74 H HA 0.495 5.073 4.556 0.036 0.000 0.368 74 H C 0.436 175.542 175.328 -0.371 0.000 1.164 74 H CA -0.138 55.616 56.048 -0.490 0.000 1.425 74 H CB 0.609 29.995 29.762 -0.626 0.000 1.414 74 H HN 0.526 nan 8.280 nan 0.000 0.614 75 G N -1.393 107.255 108.800 -0.253 0.000 2.537 75 G HA2 0.470 4.451 3.960 0.036 0.000 0.297 75 G HA3 0.470 4.451 3.960 0.036 0.000 0.297 75 G C 0.466 175.459 174.900 0.155 0.000 1.310 75 G CA -0.943 44.165 45.100 0.014 0.000 1.027 75 G HN 1.546 nan 8.290 nan 0.000 0.505 76 G N -2.769 106.117 108.800 0.143 0.000 2.148 76 G HA2 0.369 4.351 3.960 0.036 0.000 0.120 76 G HA3 0.369 4.351 3.960 0.036 0.000 0.120 76 G C 1.154 176.133 174.900 0.131 0.000 1.034 76 G CA 0.772 45.963 45.100 0.151 0.000 0.710 76 G HN 2.434 nan 8.290 nan 0.000 0.495 77 G N -0.830 108.047 108.800 0.128 0.000 2.184 77 G HA2 -0.209 3.772 3.960 0.036 0.000 0.264 77 G HA3 -0.209 3.772 3.960 0.036 0.000 0.264 77 G C 0.817 175.928 174.900 0.352 0.000 0.975 77 G CA 1.379 46.654 45.100 0.293 0.000 0.642 77 G HN 1.929 nan 8.290 nan 0.000 0.536 78 Y N -3.835 116.531 120.300 0.110 0.000 4.936 78 Y HA -0.371 4.201 4.550 0.035 0.000 0.266 78 Y C 2.150 178.128 175.900 0.130 0.000 0.909 78 Y CA 2.073 60.161 58.100 -0.020 0.000 1.828 78 Y CB -1.787 36.320 38.460 -0.588 0.000 1.283 78 Y HN 1.229 nan 8.280 nan 0.000 0.511 79 V N -2.187 117.886 119.914 0.266 0.000 3.612 79 V HA 0.429 4.571 4.120 0.036 0.000 0.268 79 V C 0.513 176.698 176.094 0.153 0.000 1.365 79 V CA 1.049 63.481 62.300 0.220 0.000 1.044 79 V CB 1.013 32.961 31.823 0.208 0.000 0.820 79 V HN 0.297 nan 8.190 nan 0.000 0.444 80 M N -0.464 119.219 119.600 0.137 0.000 2.880 80 M HA 0.862 5.363 4.480 0.036 0.000 0.269 80 M C -0.345 176.015 176.300 0.100 0.000 1.248 80 M CA 0.178 55.532 55.300 0.090 0.000 0.821 80 M CB 1.762 34.406 32.600 0.073 0.000 1.650 80 M HN 0.949 nan 8.290 nan 0.000 0.479 81 G N 0.784 109.585 108.800 0.002 0.000 2.423 81 G HA2 0.404 4.386 3.960 0.036 0.000 0.684 81 G HA3 0.404 4.386 3.960 0.036 0.000 0.684 81 G C -1.046 173.534 174.900 -0.534 0.000 1.309 81 G CA -0.136 44.881 45.100 -0.138 0.000 0.950 81 G HN 2.322 nan 8.290 nan 0.000 0.587 82 S N -1.674 113.504 115.700 -0.870 0.000 2.656 82 S HA 0.555 5.047 4.470 0.036 0.000 0.265 82 S C 0.974 175.266 174.600 -0.513 0.000 1.132 82 S CA -0.035 57.775 58.200 -0.649 0.000 0.819 82 S CB 0.521 63.553 63.200 -0.279 0.000 1.119 82 S HN 1.381 nan 8.310 nan 0.000 0.476 83 I N 1.335 121.745 120.570 -0.267 0.000 2.300 83 I HA -0.238 3.954 4.170 0.036 0.000 0.252 83 I C 2.512 178.583 176.117 -0.077 0.000 1.119 83 I CA 2.218 63.445 61.300 -0.122 0.000 1.384 83 I CB -0.579 37.370 38.000 -0.083 0.000 1.062 83 I HN 0.810 nan 8.210 nan 0.000 0.426 84 N N 0.186 118.831 118.700 -0.092 0.000 2.173 84 N HA -0.176 4.586 4.740 0.036 0.000 0.184 84 N C 1.929 177.408 175.510 -0.052 0.000 1.025 84 N CA 1.917 54.931 53.050 -0.059 0.000 0.852 84 N CB -0.221 38.228 38.487 -0.062 0.000 0.998 84 N HN 0.371 nan 8.380 nan 0.000 0.427 85 T N -2.986 111.528 114.554 -0.066 0.000 2.849 85 T HA -0.171 4.200 4.350 0.036 0.000 0.270 85 T C 1.270 175.934 174.700 -0.060 0.000 1.066 85 T CA 1.583 63.650 62.100 -0.055 0.000 1.130 85 T CB -0.541 68.323 68.868 -0.007 0.000 0.864 85 T HN 0.340 nan 8.240 nan 0.000 0.481 86 H N -0.658 118.353 119.070 -0.099 0.000 2.740 86 H HA 0.465 5.042 4.556 0.035 0.000 0.265 86 H C 2.253 177.526 175.328 -0.092 0.000 0.978 86 H CA -0.187 55.822 56.048 -0.066 0.000 1.198 86 H CB 0.140 29.911 29.762 0.015 0.000 1.467 86 H HN 0.217 nan 8.280 nan 0.000 0.511 87 R N -0.080 120.429 120.500 0.015 0.000 2.127 87 R HA -0.154 4.208 4.340 0.036 0.000 0.238 87 R C 2.081 178.372 176.300 -0.015 0.000 1.134 87 R CA 1.392 57.486 56.100 -0.010 0.000 0.975 87 R CB -0.002 30.300 30.300 0.003 0.000 0.865 87 R HN 0.181 nan 8.270 nan 0.000 0.447 88 S N 0.413 116.120 115.700 0.011 0.000 2.349 88 S HA -0.203 4.289 4.470 0.036 0.000 0.216 88 S C 1.916 176.526 174.600 0.018 0.000 1.033 88 S CA 1.586 59.825 58.200 0.064 0.000 1.021 88 S CB -0.214 63.084 63.200 0.162 0.000 0.968 88 S HN 0.446 nan 8.310 nan 0.000 0.426 89 M N 1.020 120.615 119.600 -0.008 0.000 2.080 89 M HA -0.100 4.402 4.480 0.036 0.000 0.260 89 M C 1.870 178.027 176.300 -0.238 0.000 1.068 89 M CA 1.808 57.033 55.300 -0.125 0.000 1.109 89 M CB -0.341 32.182 32.600 -0.129 0.000 1.342 89 M HN 0.282 nan 8.290 nan 0.000 0.405 90 V N 0.608 120.355 119.914 -0.279 0.000 2.407 90 V HA -0.192 3.950 4.120 0.036 0.000 0.248 90 V C 2.621 178.606 176.094 -0.181 0.000 1.055 90 V CA 1.990 64.073 62.300 -0.362 0.000 1.049 90 V CB -1.736 29.811 31.823 -0.460 0.000 0.662 90 V HN 0.760 nan 8.190 nan 0.000 0.455 91 G N -0.699 108.030 108.800 -0.118 0.000 2.443 91 G HA2 -0.174 3.807 3.960 0.036 0.000 0.219 91 G HA3 -0.174 3.807 3.960 0.036 0.000 0.219 91 G C 1.482 176.332 174.900 -0.084 0.000 1.131 91 G CA 0.415 45.478 45.100 -0.062 0.000 0.775 91 G HN 0.453 nan 8.290 nan 0.000 0.547 92 E N 0.329 120.433 120.200 -0.161 0.000 2.158 92 E HA 0.068 4.440 4.350 0.036 0.000 0.191 92 E C 2.560 179.073 176.600 -0.145 0.000 0.982 92 E CA 0.131 56.407 56.400 -0.206 0.000 0.823 92 E CB -0.100 29.311 29.700 -0.481 0.000 0.766 92 E HN 0.524 nan 8.360 nan 0.000 0.468 93 I N 0.320 120.806 120.570 -0.141 0.000 2.202 93 I HA -0.237 3.955 4.170 0.036 0.000 0.242 93 I C 2.520 178.638 176.117 0.002 0.000 1.091 93 I CA 0.962 62.222 61.300 -0.067 0.000 1.368 93 I CB -0.343 37.611 38.000 -0.078 0.000 1.058 93 I HN 0.025 nan 8.210 nan 0.000 0.410 94 S N 0.911 116.611 115.700 0.000 0.000 2.359 94 S HA -0.294 4.197 4.470 0.036 0.000 0.223 94 S C 2.297 176.926 174.600 0.048 0.000 1.039 94 S CA 1.766 59.997 58.200 0.052 0.000 1.042 94 S CB -0.337 62.891 63.200 0.046 0.000 0.915 94 S HN 0.290 nan 8.310 nan 0.000 0.439 95 R N 0.288 120.795 120.500 0.013 0.000 2.113 95 R HA -0.172 4.190 4.340 0.036 0.000 0.244 95 R C 2.430 178.748 176.300 0.031 0.000 1.142 95 R CA 1.732 57.840 56.100 0.013 0.000 0.953 95 R CB -0.724 29.568 30.300 -0.014 0.000 0.860 95 R HN 0.528 nan 8.270 nan 0.000 0.438 96 A N -0.104 122.732 122.820 0.027 0.000 1.897 96 A HA -0.124 4.218 4.320 0.036 0.000 0.215 96 A C 2.090 179.722 177.584 0.081 0.000 1.181 96 A CA 1.727 53.789 52.037 0.042 0.000 0.620 96 A CB -0.417 18.601 19.000 0.031 0.000 0.821 96 A HN 0.569 nan 8.150 nan 0.000 0.443 97 S N -1.091 114.674 115.700 0.110 0.000 2.496 97 S HA -0.016 4.476 4.470 0.036 0.000 0.224 97 S C 0.645 175.381 174.600 0.226 0.000 0.996 97 S CA 0.692 59.008 58.200 0.192 0.000 0.927 97 S CB -0.473 62.873 63.200 0.243 0.000 0.774 97 S HN 0.609 nan 8.310 nan 0.000 0.524 98 Q N 0.465 120.350 119.800 0.142 0.000 2.452 98 Q HA -0.165 4.197 4.340 0.036 0.000 0.318 98 Q C -0.134 175.934 176.000 0.114 0.000 1.386 98 Q CA 0.527 56.392 55.803 0.103 0.000 0.872 98 Q CB -2.481 26.307 28.738 0.083 0.000 1.151 98 Q HN 0.826 nan 8.270 nan 0.000 0.417 99 A N -0.531 122.379 122.820 0.151 0.000 2.549 99 A HA 0.870 5.211 4.320 0.036 0.000 0.297 99 A C -0.529 177.135 177.584 0.134 0.000 1.061 99 A CA -0.105 52.009 52.037 0.129 0.000 0.690 99 A CB 1.554 20.730 19.000 0.293 0.000 1.287 99 A HN 0.592 nan 8.150 nan 0.000 0.402 100 A N 0.488 123.367 122.820 0.099 0.000 2.371 100 A HA 0.695 5.037 4.320 0.036 0.000 0.257 100 A C 0.483 178.246 177.584 0.299 0.000 1.089 100 A CA 0.338 52.462 52.037 0.145 0.000 0.794 100 A CB 0.247 19.233 19.000 -0.024 0.000 1.029 100 A HN 2.340 nan 8.150 nan 0.000 0.488 101 A N 1.323 124.351 122.820 0.346 0.000 2.318 101 A HA 0.588 4.929 4.320 0.036 0.000 0.324 101 A C -0.611 177.165 177.584 0.320 0.000 1.170 101 A CA -0.519 51.706 52.037 0.314 0.000 0.810 101 A CB 0.634 19.739 19.000 0.175 0.000 1.198 101 A HN 1.298 nan 8.150 nan 0.000 0.484 102 L N 3.209 124.484 121.223 0.087 0.000 2.283 102 L HA 0.503 4.865 4.340 0.036 0.000 0.287 102 L C -0.738 176.075 176.870 -0.095 0.000 1.073 102 L CA -0.329 54.327 54.840 -0.306 0.000 0.822 102 L CB 0.855 42.525 42.059 -0.647 0.000 1.186 102 L HN 0.578 nan 8.230 nan 0.000 0.436 103 L N 6.602 127.779 121.223 -0.077 0.000 2.371 103 L HA 0.406 4.768 4.340 0.036 0.000 0.262 103 L C -0.720 176.153 176.870 0.004 0.000 1.054 103 L CA -0.004 54.865 54.840 0.050 0.000 0.924 103 L CB 0.503 42.598 42.059 0.060 0.000 1.295 103 L HN 0.558 nan 8.230 nan 0.000 0.441 104 L N 2.595 123.834 121.223 0.026 0.000 2.439 104 L HA 0.158 4.519 4.340 0.036 0.000 0.269 104 L C -0.133 176.770 176.870 0.055 0.000 1.179 104 L CA 0.058 54.899 54.840 0.001 0.000 0.828 104 L CB 1.078 43.160 42.059 0.039 0.000 1.106 104 L HN 0.635 nan 8.230 nan 0.000 0.467 105 D N 2.838 123.219 120.400 -0.031 0.000 2.590 105 D HA 0.156 4.817 4.640 0.036 0.000 0.280 105 D C -0.335 175.916 176.300 -0.082 0.000 1.197 105 D CA -0.471 53.479 54.000 -0.083 0.000 0.967 105 D CB 0.016 40.751 40.800 -0.108 0.000 0.987 105 D HN 0.244 nan 8.370 nan 0.000 0.508 106 Y N -0.154 120.140 120.300 -0.010 0.000 2.511 106 Y HA 0.324 4.895 4.550 0.036 0.000 0.347 106 Y C 0.521 176.403 175.900 -0.029 0.000 1.257 106 Y CA -0.992 57.074 58.100 -0.057 0.000 1.469 106 Y CB 0.481 38.887 38.460 -0.089 0.000 1.353 106 Y HN -0.054 nan 8.280 nan 0.000 0.617 107 R N 2.549 123.162 120.500 0.188 0.000 2.458 107 R HA 0.241 4.602 4.340 0.036 0.000 0.303 107 R C -0.791 175.657 176.300 0.247 0.000 1.013 107 R CA -0.016 56.088 56.100 0.007 0.000 1.026 107 R CB 0.010 30.166 30.300 -0.240 0.000 0.948 107 R HN 0.689 nan 8.270 nan 0.000 0.417 108 L N 2.374 123.737 121.223 0.234 0.000 2.331 108 L HA 0.514 4.876 4.340 0.036 0.000 0.275 108 L C 0.331 177.410 176.870 0.348 0.000 1.022 108 L CA -0.777 54.240 54.840 0.294 0.000 0.812 108 L CB 1.825 43.987 42.059 0.171 0.000 1.257 108 L HN 0.675 nan 8.230 nan 0.000 0.435 109 A N 3.785 126.827 122.820 0.370 0.000 2.271 109 A HA 0.565 4.907 4.320 0.036 0.000 0.288 109 A C -1.894 175.825 177.584 0.225 0.000 1.094 109 A CA -1.216 51.012 52.037 0.319 0.000 0.828 109 A CB 0.342 19.598 19.000 0.426 0.000 1.091 109 A HN 0.604 nan 8.150 nan 0.000 0.493 110 P HA 0.012 nan 4.420 nan 0.000 0.235 110 P C 0.402 177.739 177.300 0.060 0.000 1.177 110 P CA 0.689 63.864 63.100 0.126 0.000 0.785 110 P CB 0.278 32.031 31.700 0.089 0.000 0.885 111 E N -0.214 120.001 120.200 0.025 0.000 2.171 111 E HA -0.159 4.213 4.350 0.036 0.000 0.197 111 E C 0.593 177.004 176.600 -0.314 0.000 0.997 111 E CA 1.186 57.501 56.400 -0.143 0.000 0.810 111 E CB -0.621 28.980 29.700 -0.165 0.000 0.738 111 E HN 0.552 nan 8.360 nan 0.000 0.467 112 H N -0.569 118.551 119.070 0.083 0.000 2.716 112 H HA 0.264 4.842 4.556 0.036 0.000 0.260 112 H C -2.348 173.032 175.328 0.086 0.000 1.280 112 H CA -2.071 54.021 56.048 0.072 0.000 1.506 112 H CB 0.854 30.664 29.762 0.081 0.000 1.514 112 H HN 0.060 nan 8.280 nan 0.000 0.502 113 P HA -0.019 nan 4.420 nan 0.000 0.282 113 P C 0.336 177.578 177.300 -0.097 0.000 1.286 113 P CA -0.568 62.555 63.100 0.038 0.000 0.777 113 P CB 0.614 32.303 31.700 -0.018 0.000 1.184 114 F N 1.681 121.236 119.950 -0.658 0.000 2.595 114 F HA 0.175 4.724 4.527 0.036 0.000 0.359 114 F C -1.709 173.852 175.800 -0.398 0.000 1.147 114 F CA -1.387 56.073 58.000 -0.899 0.000 1.341 114 F CB -0.229 37.838 39.000 -1.556 0.000 1.104 114 F HN 0.204 nan 8.300 nan 0.000 0.603 115 P HA 0.236 nan 4.420 nan 0.000 0.227 115 P C -0.037 177.014 177.300 -0.416 0.000 1.801 115 P CA 0.285 62.688 63.100 -1.161 0.000 0.971 115 P CB 0.229 31.285 31.700 -1.074 0.000 1.653 116 A N 1.090 123.798 122.820 -0.187 0.000 1.897 116 A HA 0.085 4.427 4.320 0.036 0.000 0.215 116 A C 2.239 179.823 177.584 -0.001 0.000 1.181 116 A CA 1.539 53.547 52.037 -0.049 0.000 0.620 116 A CB -1.063 17.971 19.000 0.057 0.000 0.821 116 A HN 0.298 nan 8.150 nan 0.000 0.443 117 A N -0.284 122.594 122.820 0.097 0.000 1.930 117 A HA 0.048 4.390 4.320 0.036 0.000 0.217 117 A C 2.150 179.635 177.584 -0.164 0.000 1.175 117 A CA 1.647 53.675 52.037 -0.016 0.000 0.627 117 A CB -0.897 18.142 19.000 0.065 0.000 0.815 117 A HN 0.453 nan 8.150 nan 0.000 0.443 118 V N 0.333 120.193 119.914 -0.091 0.000 2.392 118 V HA -0.287 3.855 4.120 0.036 0.000 0.249 118 V C 2.281 178.277 176.094 -0.163 0.000 1.059 118 V CA 2.236 64.449 62.300 -0.146 0.000 1.051 118 V CB -1.044 30.696 31.823 -0.138 0.000 0.658 118 V HN 0.623 nan 8.190 nan 0.000 0.455 119 E N 0.200 120.317 120.200 -0.139 0.000 2.047 119 E HA -0.203 4.169 4.350 0.036 0.000 0.191 119 E C 2.031 178.583 176.600 -0.079 0.000 0.987 119 E CA 1.363 57.700 56.400 -0.105 0.000 0.799 119 E CB -0.271 29.373 29.700 -0.093 0.000 0.752 119 E HN 0.570 nan 8.360 nan 0.000 0.449 120 D N 0.430 120.785 120.400 -0.074 0.000 2.133 120 D HA -0.151 4.510 4.640 0.036 0.000 0.195 120 D C 1.949 178.209 176.300 -0.066 0.000 0.997 120 D CA 1.438 55.405 54.000 -0.055 0.000 0.840 120 D CB -0.751 40.045 40.800 -0.006 0.000 0.947 120 D HN 0.275 nan 8.370 nan 0.000 0.452 121 G N 0.738 109.468 108.800 -0.117 0.000 2.480 121 G HA2 -0.242 3.739 3.960 0.036 0.000 0.216 121 G HA3 -0.242 3.739 3.960 0.036 0.000 0.216 121 G C 1.888 176.769 174.900 -0.031 0.000 1.200 121 G CA 1.412 46.443 45.100 -0.115 0.000 0.782 121 G HN 0.257 nan 8.290 nan 0.000 0.554 122 V N 1.835 121.721 119.914 -0.047 0.000 2.250 122 V HA -0.249 3.893 4.120 0.036 0.000 0.250 122 V C 3.354 179.497 176.094 0.082 0.000 1.060 122 V CA 2.450 64.762 62.300 0.020 0.000 1.030 122 V CB -1.192 30.603 31.823 -0.046 0.000 0.643 122 V HN 0.515 nan 8.190 nan 0.000 0.445 123 A N -0.227 122.614 122.820 0.034 0.000 1.898 123 A HA -0.052 4.290 4.320 0.036 0.000 0.216 123 A C 2.447 180.088 177.584 0.094 0.000 1.181 123 A CA 2.071 54.140 52.037 0.054 0.000 0.620 123 A CB -0.861 18.149 19.000 0.017 0.000 0.819 123 A HN 0.617 nan 8.150 nan 0.000 0.442 124 A N -1.230 121.621 122.820 0.051 0.000 1.892 124 A HA -0.209 4.132 4.320 0.036 0.000 0.218 124 A C 2.168 179.875 177.584 0.204 0.000 1.188 124 A CA 1.869 53.939 52.037 0.055 0.000 0.631 124 A CB -0.937 18.041 19.000 -0.038 0.000 0.822 124 A HN 0.785 nan 8.150 nan 0.000 0.447 125 Y N 0.087 120.423 120.300 0.061 0.000 2.274 125 Y HA -0.148 4.425 4.550 0.039 0.000 0.290 125 Y C 2.487 178.463 175.900 0.126 0.000 1.145 125 Y CA 1.913 60.062 58.100 0.082 0.000 1.203 125 Y CB -0.306 38.171 38.460 0.027 0.000 0.984 125 Y HN 0.291 nan 8.280 nan 0.000 0.533 126 R N -1.084 119.446 120.500 0.050 0.000 2.062 126 R HA -0.213 4.149 4.340 0.036 0.000 0.231 126 R C 2.128 178.447 176.300 0.032 0.000 1.136 126 R CA 1.709 57.797 56.100 -0.021 0.000 0.948 126 R CB -0.976 29.360 30.300 0.059 0.000 0.845 126 R HN 0.531 nan 8.270 nan 0.000 0.430 127 W N 1.628 122.902 121.300 -0.043 0.000 2.290 127 W HA -0.325 4.356 4.660 0.035 0.000 0.328 127 W C 1.721 178.264 176.519 0.041 0.000 1.272 127 W CA 2.115 59.457 57.345 -0.005 0.000 1.262 127 W CB -0.663 28.793 29.460 -0.006 0.000 1.151 127 W HN 0.094 nan 8.180 nan 0.000 0.473 128 L N -0.183 121.298 121.223 0.430 0.000 2.040 128 L HA -0.380 3.982 4.340 0.036 0.000 0.228 128 L C 2.568 179.503 176.870 0.107 0.000 1.092 128 L CA 2.195 57.161 54.840 0.211 0.000 0.805 128 L CB -1.420 40.720 42.059 0.134 0.000 0.905 128 L HN 0.148 nan 8.230 nan 0.000 0.443 129 L N -0.775 120.403 121.223 -0.075 0.000 2.131 129 L HA -0.216 4.146 4.340 0.036 0.000 0.210 129 L C 1.959 178.777 176.870 -0.086 0.000 1.092 129 L CA 0.956 55.737 54.840 -0.099 0.000 0.759 129 L CB -0.534 41.378 42.059 -0.246 0.000 0.903 129 L HN 0.309 nan 8.230 nan 0.000 0.435 130 D N -0.741 119.582 120.400 -0.128 0.000 2.348 130 D HA -0.112 4.550 4.640 0.036 0.000 0.216 130 D C 2.023 178.175 176.300 -0.247 0.000 0.970 130 D CA 0.596 54.495 54.000 -0.167 0.000 0.889 130 D CB 0.042 40.743 40.800 -0.166 0.000 0.912 130 D HN 0.270 nan 8.370 nan 0.000 0.524 131 Q N -0.595 119.028 119.800 -0.294 0.000 2.444 131 Q HA 0.204 4.566 4.340 0.036 0.000 0.206 131 Q C 1.486 177.323 176.000 -0.271 0.000 0.948 131 Q CA 0.651 56.269 55.803 -0.309 0.000 0.946 131 Q CB 0.572 29.109 28.738 -0.335 0.000 1.027 131 Q HN 0.323 nan 8.270 nan 0.000 0.513 132 G N 0.300 108.986 108.800 -0.191 0.000 2.179 132 G HA2 -0.242 3.739 3.960 0.036 0.000 0.220 132 G HA3 -0.242 3.739 3.960 0.036 0.000 0.220 132 G C -0.116 174.654 174.900 -0.216 0.000 0.990 132 G CA -0.541 44.434 45.100 -0.208 0.000 0.646 132 G HN 0.299 nan 8.290 nan 0.000 0.517 133 F N 3.010 122.925 119.950 -0.060 0.000 2.569 133 F HA 0.228 4.777 4.527 0.037 0.000 0.395 133 F C 1.359 177.141 175.800 -0.029 0.000 1.028 133 F CA 0.197 58.198 58.000 0.001 0.000 1.158 133 F CB 0.546 39.570 39.000 0.040 0.000 1.023 133 F HN -0.122 nan 8.300 nan 0.000 0.547 134 K N 6.025 126.462 120.400 0.062 0.000 2.326 134 K HA 0.104 4.446 4.320 0.036 0.000 0.275 134 K C -1.624 174.969 176.600 -0.012 0.000 1.018 134 K CA -1.705 54.524 56.287 -0.096 0.000 0.962 134 K CB 0.370 32.636 32.500 -0.390 0.000 0.953 134 K HN 0.212 nan 8.250 nan 0.000 0.475 135 P HA -0.221 nan 4.420 nan 0.000 0.218 135 P C 0.728 178.133 177.300 0.175 0.000 1.150 135 P CA 1.587 64.771 63.100 0.141 0.000 0.841 135 P CB 0.264 32.037 31.700 0.122 0.000 0.784 136 Q N -2.303 117.527 119.800 0.050 0.000 2.297 136 Q HA -0.122 4.240 4.340 0.036 0.000 0.204 136 Q C 1.318 177.490 176.000 0.287 0.000 0.962 136 Q CA 1.121 56.991 55.803 0.112 0.000 0.879 136 Q CB -0.642 28.055 28.738 -0.069 0.000 0.947 136 Q HN 0.581 nan 8.270 nan 0.000 0.462 137 H N -1.246 117.912 119.070 0.147 0.000 2.549 137 H HA 0.277 4.854 4.556 0.035 0.000 0.279 137 H C -0.224 175.173 175.328 0.114 0.000 1.018 137 H CA -0.585 55.391 56.048 -0.119 0.000 1.175 137 H CB 0.605 30.289 29.762 -0.131 0.000 1.485 137 H HN 0.069 nan 8.280 nan 0.000 0.543 138 L N 0.120 121.674 121.223 0.551 0.000 2.334 138 L HA 0.450 4.812 4.340 0.036 0.000 0.270 138 L C 0.073 177.342 176.870 0.664 0.000 1.018 138 L CA -0.663 54.507 54.840 0.549 0.000 0.811 138 L CB 2.005 44.330 42.059 0.444 0.000 1.271 138 L HN -0.026 nan 8.230 nan 0.000 0.443 139 S N 1.138 117.142 115.700 0.507 0.000 2.541 139 S HA 0.695 5.187 4.470 0.036 0.000 0.271 139 S C -1.134 173.563 174.600 0.162 0.000 1.133 139 S CA -0.581 57.774 58.200 0.259 0.000 0.876 139 S CB 1.223 64.511 63.200 0.146 0.000 1.105 139 S HN 0.397 nan 8.310 nan 0.000 0.470 140 I N 2.685 123.281 120.570 0.043 0.000 2.433 140 I HA 0.585 4.777 4.170 0.036 0.000 0.292 140 I C -0.113 175.968 176.117 -0.059 0.000 1.001 140 I CA -0.589 60.693 61.300 -0.029 0.000 1.119 140 I CB 1.895 39.818 38.000 -0.128 0.000 1.289 140 I HN 0.508 nan 8.210 nan 0.000 0.438 141 S N 3.416 119.058 115.700 -0.097 0.000 2.564 141 S HA 0.965 5.456 4.470 0.036 0.000 0.274 141 S C -0.690 173.556 174.600 -0.589 0.000 1.124 141 S CA -0.353 57.761 58.200 -0.143 0.000 0.869 141 S CB 2.222 65.473 63.200 0.084 0.000 1.105 141 S HN 1.027 nan 8.310 nan 0.000 0.472 142 G N 1.914 110.401 108.800 -0.522 0.000 2.387 142 G HA2 0.463 4.445 3.960 0.036 0.000 0.294 142 G HA3 0.463 4.445 3.960 0.036 0.000 0.294 142 G C -2.455 172.251 174.900 -0.323 0.000 1.509 142 G CA -0.571 44.083 45.100 -0.744 0.000 0.806 142 G HN 0.790 nan 8.290 nan 0.000 0.546 143 D N -0.674 119.594 120.400 -0.220 0.000 2.527 143 D HA 0.728 5.390 4.640 0.036 0.000 0.233 143 D C 0.591 176.839 176.300 -0.086 0.000 1.063 143 D CA 0.201 54.124 54.000 -0.129 0.000 0.880 143 D CB 1.935 42.724 40.800 -0.018 0.000 1.457 143 D HN 1.048 nan 8.370 nan 0.000 0.475 144 S N 0.513 116.188 115.700 -0.043 0.000 4.064 144 S HA -0.369 4.123 4.470 0.036 0.000 0.625 144 S C 1.753 176.443 174.600 0.150 0.000 2.010 144 S CA 2.202 60.502 58.200 0.167 0.000 4.186 144 S CB -1.663 61.693 63.200 0.260 0.000 0.211 144 S HN 1.329 nan 8.310 nan 0.000 0.605 145 A N 0.795 123.681 122.820 0.111 0.000 1.958 145 A HA -0.004 4.338 4.320 0.036 0.000 0.221 145 A C 2.483 179.793 177.584 -0.457 0.000 1.178 145 A CA 2.851 54.743 52.037 -0.243 0.000 0.642 145 A CB -1.635 17.001 19.000 -0.606 0.000 0.816 145 A HN 1.752 nan 8.150 nan 0.000 0.453 146 G N -1.270 107.326 108.800 -0.340 0.000 2.484 146 G HA2 0.140 4.122 3.960 0.036 0.000 0.218 146 G HA3 0.140 4.122 3.960 0.036 0.000 0.218 146 G C 1.359 176.077 174.900 -0.303 0.000 1.130 146 G CA 1.125 46.002 45.100 -0.373 0.000 0.784 146 G HN 0.717 nan 8.290 nan 0.000 0.543 147 G N 0.562 109.243 108.800 -0.198 0.000 2.430 147 G HA2 0.160 4.142 3.960 0.036 0.000 0.216 147 G HA3 0.160 4.142 3.960 0.036 0.000 0.216 147 G C 1.648 176.498 174.900 -0.083 0.000 1.146 147 G CA 1.149 46.164 45.100 -0.142 0.000 0.793 147 G HN 0.477 nan 8.290 nan 0.000 0.537 148 G N 0.879 109.654 108.800 -0.042 0.000 2.403 148 G HA2 -0.075 3.906 3.960 0.036 0.000 0.216 148 G HA3 -0.075 3.906 3.960 0.036 0.000 0.216 148 G C 1.680 176.560 174.900 -0.033 0.000 1.154 148 G CA 0.806 45.896 45.100 -0.016 0.000 0.784 148 G HN 0.335 nan 8.290 nan 0.000 0.538 149 L N 1.289 122.470 121.223 -0.070 0.000 2.129 149 L HA -0.065 4.297 4.340 0.036 0.000 0.212 149 L C 2.858 179.635 176.870 -0.156 0.000 1.087 149 L CA 1.288 56.068 54.840 -0.100 0.000 0.757 149 L CB -0.641 41.264 42.059 -0.256 0.000 0.896 149 L HN 0.094 nan 8.230 nan 0.000 0.434 150 V N -0.880 118.927 119.914 -0.178 0.000 2.380 150 V HA -0.287 3.855 4.120 0.036 0.000 0.251 150 V C 2.448 178.459 176.094 -0.138 0.000 1.063 150 V CA 1.522 63.715 62.300 -0.179 0.000 1.055 150 V CB -0.554 31.162 31.823 -0.179 0.000 0.657 150 V HN 0.364 nan 8.190 nan 0.000 0.455 151 L N -0.599 120.569 121.223 -0.092 0.000 2.202 151 L HA 0.192 4.553 4.340 0.036 0.000 0.205 151 L C 2.560 179.404 176.870 -0.045 0.000 1.083 151 L CA 1.928 56.733 54.840 -0.059 0.000 0.790 151 L CB -1.593 40.452 42.059 -0.024 0.000 0.942 151 L HN 0.315 nan 8.230 nan 0.000 0.452 152 A N -0.416 122.386 122.820 -0.031 0.000 1.902 152 A HA -0.139 4.202 4.320 0.036 0.000 0.217 152 A C 2.362 179.850 177.584 -0.161 0.000 1.181 152 A CA 1.728 53.756 52.037 -0.016 0.000 0.623 152 A CB -0.752 18.274 19.000 0.042 0.000 0.818 152 A HN 0.186 nan 8.150 nan 0.000 0.443 153 V N 0.182 119.987 119.914 -0.181 0.000 2.380 153 V HA -0.305 3.837 4.120 0.036 0.000 0.251 153 V C 2.534 178.495 176.094 -0.222 0.000 1.063 153 V CA 2.095 64.261 62.300 -0.222 0.000 1.055 153 V CB -0.813 30.881 31.823 -0.215 0.000 0.657 153 V HN 0.554 nan 8.190 nan 0.000 0.455 154 L N -0.849 120.260 121.223 -0.190 0.000 2.007 154 L HA -0.093 4.268 4.340 0.036 0.000 0.205 154 L C 2.504 179.312 176.870 -0.103 0.000 1.073 154 L CA 1.102 55.839 54.840 -0.171 0.000 0.744 154 L CB -0.610 41.369 42.059 -0.133 0.000 0.898 154 L HN 0.176 nan 8.230 nan 0.000 0.435 155 V N -0.550 119.328 119.914 -0.059 0.000 2.220 155 V HA -0.399 3.743 4.120 0.036 0.000 0.250 155 V C 2.692 178.760 176.094 -0.043 0.000 1.056 155 V CA 2.284 64.594 62.300 0.018 0.000 1.016 155 V CB -0.833 31.069 31.823 0.133 0.000 0.639 155 V HN 0.461 nan 8.190 nan 0.000 0.446 156 S N -0.462 115.043 115.700 -0.323 0.000 2.368 156 S HA -0.301 4.191 4.470 0.036 0.000 0.226 156 S C 2.069 176.559 174.600 -0.183 0.000 1.044 156 S CA 2.121 59.992 58.200 -0.549 0.000 1.062 156 S CB -0.514 62.191 63.200 -0.826 0.000 0.931 156 S HN 0.687 nan 8.310 nan 0.000 0.440 157 A N 1.440 124.184 122.820 -0.126 0.000 1.969 157 A HA -0.028 4.314 4.320 0.036 0.000 0.218 157 A C 2.162 179.762 177.584 0.026 0.000 1.169 157 A CA 1.487 53.514 52.037 -0.016 0.000 0.635 157 A CB -0.668 18.343 19.000 0.019 0.000 0.810 157 A HN 0.606 nan 8.150 nan 0.000 0.445 158 R N 0.062 120.567 120.500 0.008 0.000 2.080 158 R HA -0.186 4.176 4.340 0.036 0.000 0.236 158 R C 1.184 177.515 176.300 0.051 0.000 1.137 158 R CA 1.976 58.096 56.100 0.035 0.000 0.943 158 R CB -0.544 29.773 30.300 0.028 0.000 0.846 158 R HN 0.392 nan 8.270 nan 0.000 0.431 159 D N 0.511 120.951 120.400 0.067 0.000 2.322 159 D HA -0.179 4.483 4.640 0.036 0.000 0.210 159 D C 1.292 177.636 176.300 0.073 0.000 0.983 159 D CA 1.193 55.248 54.000 0.091 0.000 0.902 159 D CB -0.029 40.871 40.800 0.166 0.000 0.905 159 D HN 0.500 nan 8.370 nan 0.000 0.483 160 Q N -1.260 118.574 119.800 0.056 0.000 2.247 160 Q HA 0.286 4.648 4.340 0.036 0.000 0.211 160 Q C 0.824 176.853 176.000 0.049 0.000 0.861 160 Q CA 0.332 56.165 55.803 0.050 0.000 0.949 160 Q CB 1.333 30.095 28.738 0.040 0.000 1.115 160 Q HN 0.238 nan 8.270 nan 0.000 0.507 161 G N 1.397 110.228 108.800 0.052 0.000 2.142 161 G HA2 -0.200 3.782 3.960 0.036 0.000 0.225 161 G HA3 -0.200 3.782 3.960 0.036 0.000 0.225 161 G C -0.482 174.455 174.900 0.061 0.000 1.015 161 G CA -0.360 44.770 45.100 0.050 0.000 0.716 161 G HN 0.104 nan 8.290 nan 0.000 0.508 162 L N 1.855 123.130 121.223 0.087 0.000 2.312 162 L HA 0.547 4.909 4.340 0.036 0.000 0.281 162 L C -1.144 175.819 176.870 0.155 0.000 1.070 162 L CA -2.544 52.376 54.840 0.133 0.000 0.805 162 L CB 0.730 42.912 42.059 0.205 0.000 1.174 162 L HN 0.055 nan 8.230 nan 0.000 0.434 163 P HA 0.127 nan 4.420 nan 0.000 0.271 163 P C -0.454 176.980 177.300 0.223 0.000 1.218 163 P CA -0.568 62.618 63.100 0.143 0.000 0.780 163 P CB 0.628 32.391 31.700 0.105 0.000 0.901 164 M N 3.553 123.235 119.600 0.136 0.000 2.252 164 M HA 0.156 4.657 4.480 0.036 0.000 0.333 164 M C -1.499 174.898 176.300 0.162 0.000 1.111 164 M CA -1.402 53.956 55.300 0.097 0.000 1.140 164 M CB -0.568 32.059 32.600 0.045 0.000 1.538 164 M HN 0.349 nan 8.290 nan 0.000 0.448 165 P HA 0.272 nan 4.420 nan 0.000 0.306 165 P C -0.158 177.244 177.300 0.169 0.000 1.309 165 P CA -0.185 63.052 63.100 0.228 0.000 0.759 165 P CB 0.550 32.377 31.700 0.212 0.000 1.314 166 A N -0.432 122.526 122.820 0.230 0.000 2.067 166 A HA 0.130 4.472 4.320 0.036 0.000 0.217 166 A C 1.082 178.662 177.584 -0.007 0.000 1.156 166 A CA 1.377 53.493 52.037 0.133 0.000 0.683 166 A CB -0.837 18.292 19.000 0.215 0.000 0.808 166 A HN 0.723 nan 8.150 nan 0.000 0.455 167 S N -3.208 112.480 115.700 -0.020 0.000 2.615 167 S HA 0.740 5.231 4.470 0.036 0.000 0.269 167 S C -0.856 173.750 174.600 0.010 0.000 1.161 167 S CA -0.147 58.038 58.200 -0.025 0.000 0.817 167 S CB 1.347 64.477 63.200 -0.117 0.000 1.131 167 S HN 1.503 nan 8.310 nan 0.000 0.467 168 A N 0.829 123.678 122.820 0.049 0.000 2.442 168 A HA 0.701 5.042 4.320 0.036 0.000 0.284 168 A C -1.439 176.121 177.584 -0.039 0.000 1.058 168 A CA -0.533 51.493 52.037 -0.018 0.000 0.738 168 A CB 0.385 19.355 19.000 -0.049 0.000 1.242 168 A HN 0.699 nan 8.150 nan 0.000 0.421 169 I N 3.850 124.372 120.570 -0.079 0.000 2.442 169 I HA 0.320 4.512 4.170 0.036 0.000 0.279 169 I C -2.506 173.506 176.117 -0.174 0.000 1.081 169 I CA -2.202 58.997 61.300 -0.168 0.000 1.197 169 I CB 0.961 38.856 38.000 -0.175 0.000 1.394 169 I HN 0.232 nan 8.210 nan 0.000 0.488 170 P HA 0.275 nan 4.420 nan 0.000 0.276 170 P C -0.335 176.861 177.300 -0.173 0.000 1.235 170 P CA 0.011 63.017 63.100 -0.157 0.000 0.772 170 P CB 0.614 32.255 31.700 -0.099 0.000 0.871 171 I N 1.931 122.375 120.570 -0.209 0.000 2.328 171 I HA 0.142 4.333 4.170 0.036 0.000 0.287 171 I C 0.286 176.284 176.117 -0.198 0.000 1.012 171 I CA -0.472 60.650 61.300 -0.296 0.000 1.195 171 I CB 0.611 38.268 38.000 -0.572 0.000 1.350 171 I HN 0.316 nan 8.210 nan 0.000 0.464 172 S N 4.511 120.181 115.700 -0.050 0.000 3.631 172 S HA -0.093 4.399 4.470 0.036 0.000 0.366 172 S C -2.212 172.464 174.600 0.127 0.000 0.993 172 S CA -0.362 57.876 58.200 0.064 0.000 1.167 172 S CB -1.557 61.611 63.200 -0.052 0.000 0.909 172 S HN 0.521 nan 8.310 nan 0.000 0.478 173 P HA 0.093 nan 4.420 nan 0.000 0.266 173 P C -0.211 177.259 177.300 0.284 0.000 1.195 173 P CA 0.078 63.251 63.100 0.121 0.000 0.768 173 P CB 0.334 32.074 31.700 0.067 0.000 0.838 174 W N 4.563 125.906 121.300 0.071 0.000 2.289 174 W HA 0.536 5.215 4.660 0.031 0.000 0.342 174 W C -0.303 176.293 176.519 0.130 0.000 0.958 174 W CA -1.050 56.370 57.345 0.123 0.000 1.492 174 W CB -0.098 29.445 29.460 0.138 0.000 1.336 174 W HN 0.474 nan 8.180 nan 0.000 0.371 175 A N 3.663 126.592 122.820 0.181 0.000 2.503 175 A HA 0.215 4.557 4.320 0.036 0.000 0.263 175 A C -0.475 177.106 177.584 -0.005 0.000 1.258 175 A CA 0.043 52.093 52.037 0.022 0.000 0.936 175 A CB 0.010 19.032 19.000 0.037 0.000 1.070 175 A HN 0.325 nan 8.150 nan 0.000 0.522 176 D N -0.626 119.793 120.400 0.032 0.000 2.616 176 D HA 0.301 4.963 4.640 0.036 0.000 0.238 176 D C 0.475 176.881 176.300 0.177 0.000 1.354 176 D CA -0.354 53.741 54.000 0.158 0.000 0.970 176 D CB 0.889 41.830 40.800 0.235 0.000 1.369 176 D HN -0.077 nan 8.370 nan 0.000 0.585 177 M N 1.736 121.351 119.600 0.024 0.000 2.595 177 M HA 0.024 4.526 4.480 0.036 0.000 0.248 177 M C 1.316 177.704 176.300 0.147 0.000 1.119 177 M CA 0.745 56.055 55.300 0.017 0.000 1.079 177 M CB -0.668 31.843 32.600 -0.149 0.000 1.472 177 M HN 0.460 nan 8.290 nan 0.000 0.501 178 T N -4.921 109.710 114.554 0.128 0.000 3.054 178 T HA 0.118 4.490 4.350 0.036 0.000 0.255 178 T C 0.876 175.568 174.700 -0.014 0.000 1.035 178 T CA -0.209 61.920 62.100 0.049 0.000 0.941 178 T CB -0.539 68.364 68.868 0.057 0.000 1.026 178 T HN 0.342 nan 8.240 nan 0.000 0.533 179 C N 2.443 121.710 119.300 -0.054 0.000 4.484 179 C HA -0.130 4.352 4.460 0.036 0.000 0.308 179 C C 1.604 176.131 174.990 -0.770 0.000 1.291 179 C CA 0.945 59.672 59.018 -0.484 0.000 2.078 179 C CB -2.790 24.618 27.740 -0.554 0.000 1.257 179 C HN 0.903 nan 8.230 nan 0.000 0.736 180 T N -4.119 110.279 114.554 -0.260 0.000 2.975 180 T HA 0.154 4.526 4.350 0.036 0.000 0.261 180 T C 0.220 174.994 174.700 0.124 0.000 0.984 180 T CA 0.294 62.356 62.100 -0.063 0.000 0.911 180 T CB 0.035 68.920 68.868 0.027 0.000 1.127 180 T HN 0.672 nan 8.240 nan 0.000 0.514 181 N N 2.067 120.974 118.700 0.346 0.000 2.444 181 N HA 0.133 4.895 4.740 0.036 0.000 0.255 181 N C 0.434 176.146 175.510 0.338 0.000 1.255 181 N CA -0.272 52.996 53.050 0.363 0.000 0.933 181 N CB 0.648 39.372 38.487 0.394 0.000 1.143 181 N HN 0.123 nan 8.380 nan 0.000 0.453 182 D N 0.224 120.734 120.400 0.182 0.000 2.133 182 D HA -0.170 4.492 4.640 0.036 0.000 0.195 182 D C 1.659 178.024 176.300 0.110 0.000 0.997 182 D CA 1.434 55.507 54.000 0.122 0.000 0.840 182 D CB -0.186 40.657 40.800 0.071 0.000 0.947 182 D HN 0.571 nan 8.370 nan 0.000 0.452 183 S N -0.024 115.709 115.700 0.055 0.000 2.528 183 S HA -0.137 4.355 4.470 0.036 0.000 0.244 183 S C 1.679 176.166 174.600 -0.189 0.000 0.982 183 S CA 0.441 58.584 58.200 -0.095 0.000 0.953 183 S CB -0.650 62.447 63.200 -0.171 0.000 0.754 183 S HN 0.195 nan 8.310 nan 0.000 0.529 184 F N 1.812 121.769 119.950 0.012 0.000 2.512 184 F HA 0.228 4.777 4.527 0.037 0.000 0.296 184 F C 2.297 178.095 175.800 -0.003 0.000 1.110 184 F CA 0.547 58.547 58.000 -0.000 0.000 1.446 184 F CB 0.100 39.105 39.000 0.010 0.000 1.092 184 F HN 0.183 nan 8.300 nan 0.000 0.554 185 K N -0.654 119.836 120.400 0.149 0.000 2.161 185 K HA 0.004 4.346 4.320 0.036 0.000 0.205 185 K C 2.121 178.738 176.600 0.028 0.000 1.035 185 K CA 1.362 57.695 56.287 0.078 0.000 0.970 185 K CB -0.924 31.620 32.500 0.074 0.000 0.866 185 K HN 0.131 nan 8.250 nan 0.000 0.461 186 T N 0.503 115.068 114.554 0.018 0.000 2.746 186 T HA -0.103 4.269 4.350 0.036 0.000 0.267 186 T C 1.739 176.426 174.700 -0.022 0.000 1.039 186 T CA 0.841 62.941 62.100 0.000 0.000 1.142 186 T CB -0.163 68.709 68.868 0.005 0.000 0.866 186 T HN -0.022 nan 8.240 nan 0.000 0.444 187 R N 1.129 121.599 120.500 -0.050 0.000 2.317 187 R HA 0.491 4.853 4.340 0.036 0.000 0.208 187 R C 2.372 178.632 176.300 -0.067 0.000 0.914 187 R CA 0.638 56.697 56.100 -0.068 0.000 1.060 187 R CB -0.678 29.565 30.300 -0.095 0.000 1.015 187 R HN 0.603 nan 8.270 nan 0.000 0.498 188 A N 1.287 124.079 122.820 -0.047 0.000 1.898 188 A HA -0.101 4.241 4.320 0.036 0.000 0.214 188 A C 2.071 179.638 177.584 -0.027 0.000 1.183 188 A CA 0.777 52.792 52.037 -0.037 0.000 0.622 188 A CB -0.156 18.845 19.000 0.001 0.000 0.824 188 A HN 0.257 nan 8.150 nan 0.000 0.444 189 E N -0.114 120.074 120.200 -0.020 0.000 2.021 189 E HA -0.195 4.176 4.350 0.036 0.000 0.200 189 E C 2.224 178.809 176.600 -0.024 0.000 1.015 189 E CA 1.221 57.611 56.400 -0.018 0.000 0.824 189 E CB -0.271 29.421 29.700 -0.013 0.000 0.762 189 E HN 0.543 nan 8.360 nan 0.000 0.454 190 A N 0.948 123.751 122.820 -0.029 0.000 2.084 190 A HA -0.172 4.170 4.320 0.036 0.000 0.221 190 A C 1.009 178.573 177.584 -0.033 0.000 1.161 190 A CA 1.052 53.069 52.037 -0.033 0.000 0.653 190 A CB -0.246 18.733 19.000 -0.036 0.000 0.802 190 A HN 0.177 nan 8.150 nan 0.000 0.457 191 D N 0.165 120.542 120.400 -0.038 0.000 2.416 191 D HA 0.182 4.844 4.640 0.036 0.000 0.240 191 D C -1.508 174.776 176.300 -0.026 0.000 1.250 191 D CA -1.770 52.209 54.000 -0.035 0.000 0.967 191 D CB 0.836 41.597 40.800 -0.065 0.000 1.059 191 D HN 0.254 nan 8.370 nan 0.000 0.512 192 P HA -0.033 nan 4.420 nan 0.000 0.247 192 P C 0.774 178.074 177.300 -0.001 0.000 1.225 192 P CA 0.537 63.628 63.100 -0.015 0.000 0.768 192 P CB 0.387 32.071 31.700 -0.026 0.000 1.020 193 M N -1.481 118.122 119.600 0.004 0.000 3.103 193 M HA 0.119 4.621 4.480 0.036 0.000 0.208 193 M C 0.481 176.746 176.300 -0.057 0.000 1.849 193 M CA 0.468 55.778 55.300 0.017 0.000 1.378 193 M CB -0.019 32.640 32.600 0.099 0.000 1.142 193 M HN -0.362 nan 8.290 nan 0.000 0.600 194 V N 1.870 121.695 119.914 -0.148 0.000 2.470 194 V HA 0.276 4.418 4.120 0.036 0.000 0.276 194 V C 1.196 177.225 176.094 -0.110 0.000 1.040 194 V CA 0.021 62.203 62.300 -0.196 0.000 1.008 194 V CB 0.463 32.060 31.823 -0.378 0.000 0.990 194 V HN 0.512 nan 8.190 nan 0.000 0.477 195 A N 6.501 129.279 122.820 -0.070 0.000 1.871 195 A HA 0.373 4.715 4.320 0.036 0.000 0.211 195 A C -1.063 176.533 177.584 0.020 0.000 1.207 195 A CA 0.990 53.012 52.037 -0.024 0.000 0.620 195 A CB -0.790 18.200 19.000 -0.017 0.000 0.860 195 A HN 0.776 nan 8.150 nan 0.000 0.450 196 P HA 0.513 nan 4.420 nan 0.000 0.350 196 P C -0.017 177.296 177.300 0.021 0.000 1.140 196 P CA 0.219 63.326 63.100 0.012 0.000 0.792 196 P CB 0.820 32.506 31.700 -0.024 0.000 1.412 197 G N -1.193 107.610 108.800 0.005 0.000 3.899 197 G HA2 0.343 4.325 3.960 0.036 0.000 0.293 197 G HA3 0.343 4.325 3.960 0.036 0.000 0.293 197 G C 1.007 175.909 174.900 0.002 0.000 1.054 197 G CA 0.276 45.374 45.100 -0.003 0.000 0.846 197 G HN 0.569 nan 8.290 nan 0.000 0.525 198 G N 1.166 109.963 108.800 -0.006 0.000 2.446 198 G HA2 -0.250 3.732 3.960 0.036 0.000 0.217 198 G HA3 -0.250 3.732 3.960 0.036 0.000 0.217 198 G C 1.607 176.493 174.900 -0.025 0.000 1.168 198 G CA 0.866 45.961 45.100 -0.009 0.000 0.771 198 G HN 0.437 nan 8.290 nan 0.000 0.551 199 I N 0.584 121.099 120.570 -0.091 0.000 2.361 199 I HA -0.157 4.035 4.170 0.036 0.000 0.251 199 I C 2.331 178.429 176.117 -0.032 0.000 1.133 199 I CA 0.788 61.969 61.300 -0.198 0.000 1.413 199 I CB -0.043 37.727 38.000 -0.384 0.000 1.073 199 I HN 0.108 nan 8.210 nan 0.000 0.424 200 N N 0.785 119.490 118.700 0.008 0.000 2.216 200 N HA -0.209 4.553 4.740 0.036 0.000 0.183 200 N C 1.779 177.349 175.510 0.100 0.000 1.017 200 N CA 1.096 54.178 53.050 0.054 0.000 0.861 200 N CB -0.058 38.430 38.487 0.003 0.000 0.986 200 N HN 0.336 nan 8.380 nan 0.000 0.428 201 K N 0.618 121.070 120.400 0.086 0.000 2.186 201 K HA 0.153 4.495 4.320 0.036 0.000 0.202 201 K C 2.036 178.725 176.600 0.148 0.000 1.052 201 K CA 0.480 56.824 56.287 0.096 0.000 0.965 201 K CB 0.024 32.563 32.500 0.064 0.000 0.746 201 K HN -0.055 nan 8.250 nan 0.000 0.457 202 M N 0.343 120.053 119.600 0.183 0.000 2.080 202 M HA -0.181 4.321 4.480 0.036 0.000 0.260 202 M C 2.179 178.729 176.300 0.417 0.000 1.068 202 M CA 2.021 57.504 55.300 0.304 0.000 1.109 202 M CB -0.315 32.486 32.600 0.335 0.000 1.342 202 M HN 0.359 nan 8.290 nan 0.000 0.405 203 A N 0.063 123.164 122.820 0.468 0.000 1.858 203 A HA -0.114 4.227 4.320 0.036 0.000 0.216 203 A C 2.331 180.034 177.584 0.198 0.000 1.190 203 A CA 2.026 54.286 52.037 0.372 0.000 0.617 203 A CB -1.276 17.934 19.000 0.349 0.000 0.827 203 A HN 0.530 nan 8.150 nan 0.000 0.443 204 A N -0.078 122.833 122.820 0.152 0.000 1.882 204 A HA -0.324 4.018 4.320 0.036 0.000 0.220 204 A C 2.250 179.894 177.584 0.101 0.000 1.253 204 A CA 2.269 54.363 52.037 0.095 0.000 0.664 204 A CB -0.704 18.349 19.000 0.088 0.000 0.838 204 A HN 0.572 nan 8.150 nan 0.000 0.460 205 R N -2.878 117.711 120.500 0.148 0.000 2.096 205 R HA -0.143 4.219 4.340 0.036 0.000 0.235 205 R C 2.199 178.624 176.300 0.209 0.000 1.127 205 R CA 1.798 57.995 56.100 0.162 0.000 0.968 205 R CB -0.384 30.026 30.300 0.182 0.000 0.861 205 R HN 0.758 nan 8.270 nan 0.000 0.440 206 Y N 0.944 121.295 120.300 0.085 0.000 2.205 206 Y HA -0.004 4.568 4.550 0.036 0.000 0.292 206 Y C 1.907 177.813 175.900 0.009 0.000 1.119 206 Y CA 0.973 59.099 58.100 0.044 0.000 1.117 206 Y CB -0.472 37.965 38.460 -0.039 0.000 1.037 206 Y HN -0.144 nan 8.280 nan 0.000 0.510 207 L N 0.855 121.994 121.223 -0.140 0.000 2.051 207 L HA -0.337 4.025 4.340 0.036 0.000 0.214 207 L C 1.068 177.874 176.870 -0.106 0.000 1.076 207 L CA 1.859 56.552 54.840 -0.244 0.000 0.758 207 L CB -1.160 40.779 42.059 -0.200 0.000 0.890 207 L HN 0.485 nan 8.230 nan 0.000 0.433 208 N N 0.020 118.696 118.700 -0.039 0.000 2.705 208 N HA -0.223 4.538 4.740 0.036 0.000 0.255 208 N C 0.594 176.091 175.510 -0.021 0.000 1.008 208 N CA 1.046 54.088 53.050 -0.014 0.000 0.742 208 N CB -1.010 37.474 38.487 -0.005 0.000 0.906 208 N HN 0.637 nan 8.380 nan 0.000 0.541 209 G N -2.601 106.180 108.800 -0.031 0.000 2.194 209 G HA2 -0.018 3.964 3.960 0.036 0.000 0.236 209 G HA3 -0.018 3.964 3.960 0.036 0.000 0.236 209 G C 0.449 175.324 174.900 -0.041 0.000 0.987 209 G CA 0.666 45.748 45.100 -0.030 0.000 0.635 209 G HN 1.340 nan 8.290 nan 0.000 0.520 210 A N -0.039 122.745 122.820 -0.060 0.000 2.280 210 A HA 0.552 4.893 4.320 0.036 0.000 0.268 210 A C 0.330 177.837 177.584 -0.129 0.000 1.111 210 A CA 0.598 52.596 52.037 -0.065 0.000 0.814 210 A CB 0.297 19.261 19.000 -0.061 0.000 1.093 210 A HN 0.505 nan 8.150 nan 0.000 0.498 211 D N 0.524 120.856 120.400 -0.113 0.000 2.352 211 D HA 0.390 5.051 4.640 0.036 0.000 0.245 211 D C 1.223 177.395 176.300 -0.213 0.000 1.224 211 D CA 0.596 54.517 54.000 -0.132 0.000 0.879 211 D CB 0.794 41.536 40.800 -0.097 0.000 1.057 211 D HN 0.543 nan 8.370 nan 0.000 0.491 212 A N 5.146 127.837 122.820 -0.216 0.000 2.104 212 A HA -0.218 4.124 4.320 0.036 0.000 0.223 212 A C 1.635 179.085 177.584 -0.223 0.000 1.164 212 A CA 1.402 53.308 52.037 -0.218 0.000 0.659 212 A CB -0.212 18.705 19.000 -0.139 0.000 0.808 212 A HN 0.604 nan 8.150 nan 0.000 0.465 213 K N -0.641 119.590 120.400 -0.282 0.000 2.440 213 K HA 0.055 4.397 4.320 0.036 0.000 0.206 213 K C 0.008 176.472 176.600 -0.226 0.000 1.025 213 K CA -0.347 55.678 56.287 -0.436 0.000 1.135 213 K CB 0.132 32.228 32.500 -0.673 0.000 0.856 213 K HN 0.600 nan 8.250 nan 0.000 0.502 214 H N 3.296 122.212 119.070 -0.256 0.000 2.803 214 H HA 0.055 4.632 4.556 0.035 0.000 0.330 214 H C -1.749 173.514 175.328 -0.108 0.000 1.057 214 H CA -1.733 54.192 56.048 -0.205 0.000 1.458 214 H CB 1.387 31.001 29.762 -0.247 0.000 1.470 214 H HN -0.076 nan 8.280 nan 0.000 0.560 215 P HA -0.153 nan 4.420 nan 0.000 0.221 215 P C 0.818 178.378 177.300 0.434 0.000 1.145 215 P CA 1.423 64.644 63.100 0.203 0.000 0.795 215 P CB -0.009 31.721 31.700 0.050 0.000 0.775 216 Y N -0.997 119.576 120.300 0.454 0.000 2.503 216 Y HA 0.217 4.788 4.550 0.035 0.000 0.278 216 Y C 2.612 178.620 175.900 0.180 0.000 1.111 216 Y CA 0.060 58.325 58.100 0.275 0.000 1.270 216 Y CB -0.101 38.515 38.460 0.259 0.000 1.063 216 Y HN -0.040 nan 8.280 nan 0.000 0.548 217 A N -0.462 122.408 122.820 0.083 0.000 1.911 217 A HA 0.035 4.377 4.320 0.036 0.000 0.212 217 A C 1.090 178.589 177.584 -0.142 0.000 1.189 217 A CA 0.725 52.569 52.037 -0.321 0.000 0.639 217 A CB -0.204 18.241 19.000 -0.925 0.000 0.839 217 A HN 0.107 nan 8.150 nan 0.000 0.449 218 S N 0.292 115.987 115.700 -0.009 0.000 2.395 218 S HA 0.424 4.916 4.470 0.036 0.000 0.207 218 S C -2.506 172.199 174.600 0.176 0.000 1.454 218 S CA -0.820 57.430 58.200 0.083 0.000 1.211 218 S CB 1.402 64.751 63.200 0.249 0.000 1.093 218 S HN 0.176 nan 8.310 nan 0.000 0.472 219 P HA 0.059 nan 4.420 nan 0.000 0.237 219 P C 0.933 178.242 177.300 0.013 0.000 1.178 219 P CA 0.383 63.540 63.100 0.095 0.000 0.766 219 P CB 0.089 31.828 31.700 0.065 0.000 0.876 220 N N -1.165 117.487 118.700 -0.080 0.000 2.588 220 N HA -0.086 4.675 4.740 0.036 0.000 0.190 220 N C 0.496 175.750 175.510 -0.426 0.000 1.094 220 N CA 1.011 53.902 53.050 -0.265 0.000 0.921 220 N CB -0.570 37.679 38.487 -0.396 0.000 0.959 220 N HN 0.266 nan 8.380 nan 0.000 0.448 221 F N -1.242 118.721 119.950 0.021 0.000 2.798 221 F HA 0.441 4.994 4.527 0.044 0.000 0.328 221 F C 0.894 176.697 175.800 0.005 0.000 1.098 221 F CA -0.559 57.445 58.000 0.006 0.000 1.172 221 F CB 0.263 39.255 39.000 -0.013 0.000 1.072 221 F HN -0.147 nan 8.300 nan 0.000 0.555 222 A N 0.727 123.636 122.820 0.148 0.000 2.271 222 A HA 0.251 4.592 4.320 0.036 0.000 0.288 222 A C 0.027 177.660 177.584 0.081 0.000 1.094 222 A CA -0.479 51.630 52.037 0.121 0.000 0.828 222 A CB 0.189 19.283 19.000 0.157 0.000 1.091 222 A HN 0.328 nan 8.150 nan 0.000 0.493 223 N N 1.168 119.912 118.700 0.074 0.000 2.444 223 N HA 0.274 5.036 4.740 0.036 0.000 0.271 223 N C -0.191 175.353 175.510 0.057 0.000 1.069 223 N CA -0.331 52.752 53.050 0.055 0.000 0.965 223 N CB 0.501 39.016 38.487 0.047 0.000 1.092 223 N HN 0.581 nan 8.380 nan 0.000 0.476 224 L N 2.372 123.619 121.223 0.041 0.000 2.693 224 L HA 0.195 4.556 4.340 0.036 0.000 0.235 224 L C 0.750 177.636 176.870 0.027 0.000 1.127 224 L CA -0.169 54.691 54.840 0.032 0.000 0.914 224 L CB -0.075 41.997 42.059 0.022 0.000 1.193 224 L HN 0.517 nan 8.230 nan 0.000 0.502 225 K N 1.035 121.452 120.400 0.029 0.000 2.466 225 K HA 0.143 4.484 4.320 0.036 0.000 0.278 225 K C 1.164 177.779 176.600 0.026 0.000 1.048 225 K CA 1.192 57.495 56.287 0.026 0.000 1.088 225 K CB 0.176 32.692 32.500 0.027 0.000 0.884 225 K HN 0.270 nan 8.250 nan 0.000 0.478 226 G N 2.946 111.760 108.800 0.024 0.000 2.194 226 G HA2 -0.233 3.749 3.960 0.036 0.000 0.236 226 G HA3 -0.233 3.749 3.960 0.036 0.000 0.236 226 G C 0.114 175.026 174.900 0.020 0.000 0.987 226 G CA -0.110 45.004 45.100 0.024 0.000 0.635 226 G HN 0.466 nan 8.290 nan 0.000 0.520 227 L N 1.957 123.189 121.223 0.015 0.000 2.464 227 L HA 0.384 4.746 4.340 0.036 0.000 0.264 227 L C -0.959 175.918 176.870 0.011 0.000 1.199 227 L CA -1.392 53.450 54.840 0.003 0.000 0.818 227 L CB 0.122 42.178 42.059 -0.005 0.000 1.102 227 L HN 0.096 nan 8.230 nan 0.000 0.473 228 P HA 0.352 nan 4.420 nan 0.000 0.297 228 P C -2.696 174.626 177.300 0.037 0.000 1.307 228 P CA -2.193 60.920 63.100 0.022 0.000 0.773 228 P CB -0.282 31.431 31.700 0.021 0.000 1.265 229 P HA 0.018 nan 4.420 nan 0.000 0.260 229 P C -0.621 176.793 177.300 0.190 0.000 1.172 229 P CA 0.798 63.967 63.100 0.115 0.000 0.760 229 P CB -0.013 31.726 31.700 0.065 0.000 0.773 230 L N 4.990 126.306 121.223 0.154 0.000 2.309 230 L HA 0.461 4.823 4.340 0.036 0.000 0.282 230 L C -0.203 176.601 176.870 -0.109 0.000 1.036 230 L CA -0.274 54.593 54.840 0.045 0.000 0.806 230 L CB 1.076 43.131 42.059 -0.007 0.000 1.220 230 L HN 0.255 nan 8.230 nan 0.000 0.429 231 L N 5.244 126.200 121.223 -0.445 0.000 2.333 231 L HA 0.668 5.029 4.340 0.036 0.000 0.280 231 L C -1.021 175.578 176.870 -0.452 0.000 1.004 231 L CA 0.062 54.412 54.840 -0.816 0.000 0.820 231 L CB 1.143 42.178 42.059 -1.707 0.000 1.247 231 L HN 0.452 nan 8.230 nan 0.000 0.416 232 I N 4.905 125.314 120.570 -0.270 0.000 2.439 232 I HA 0.338 4.530 4.170 0.036 0.000 0.285 232 I C -0.876 175.276 176.117 0.060 0.000 1.021 232 I CA -0.729 60.505 61.300 -0.110 0.000 1.091 232 I CB 1.246 39.233 38.000 -0.022 0.000 1.242 232 I HN 0.526 nan 8.210 nan 0.000 0.439 233 H N 4.892 123.991 119.070 0.048 0.000 2.502 233 H HA 0.644 5.216 4.556 0.027 0.000 0.327 233 H C -0.545 174.944 175.328 0.269 0.000 1.099 233 H CA -0.418 55.760 56.048 0.216 0.000 1.323 233 H CB 2.194 31.993 29.762 0.060 0.000 1.450 233 H HN 0.303 nan 8.280 nan 0.000 0.502 234 V N 1.952 122.197 119.914 0.552 0.000 3.181 234 V HA 0.775 4.916 4.120 0.036 0.000 0.308 234 V C -0.136 176.206 176.094 0.414 0.000 1.214 234 V CA -0.519 62.048 62.300 0.445 0.000 1.053 234 V CB 2.581 34.558 31.823 0.257 0.000 1.069 234 V HN 0.887 nan 8.190 nan 0.000 0.441 235 G N 1.341 110.291 108.800 0.250 0.000 2.410 235 G HA2 0.477 4.459 3.960 0.036 0.000 0.330 235 G HA3 0.477 4.459 3.960 0.036 0.000 0.330 235 G C 0.227 175.117 174.900 -0.016 0.000 1.142 235 G CA -0.295 44.759 45.100 -0.075 0.000 0.902 235 G HN 0.908 nan 8.290 nan 0.000 0.491 236 R N 0.277 120.734 120.500 -0.071 0.000 2.094 236 R HA -0.117 4.245 4.340 0.036 0.000 0.239 236 R C 0.668 176.945 176.300 -0.038 0.000 1.137 236 R CA 1.805 57.879 56.100 -0.043 0.000 0.943 236 R CB -0.112 30.154 30.300 -0.057 0.000 0.850 236 R HN 0.446 nan 8.270 nan 0.000 0.433 237 D N 1.086 121.457 120.400 -0.048 0.000 3.134 237 D HA 0.067 4.728 4.640 0.036 0.000 0.248 237 D C -0.590 175.693 176.300 -0.027 0.000 1.273 237 D CA 0.163 54.138 54.000 -0.042 0.000 0.904 237 D CB -0.097 40.675 40.800 -0.048 0.000 1.089 237 D HN 0.560 nan 8.370 nan 0.000 0.478 238 E N -2.396 117.785 120.200 -0.031 0.000 2.393 238 E HA 0.344 4.715 4.350 0.036 0.000 0.273 238 E C 0.003 176.513 176.600 -0.151 0.000 0.918 238 E CA -0.898 55.474 56.400 -0.046 0.000 0.773 238 E CB 1.605 31.338 29.700 0.056 0.000 1.275 238 E HN -0.209 nan 8.360 nan 0.000 0.451 239 V N 1.625 121.388 119.914 -0.252 0.000 3.041 239 V HA 0.004 4.146 4.120 0.036 0.000 0.260 239 V C 1.290 176.949 176.094 -0.726 0.000 1.105 239 V CA 0.993 62.988 62.300 -0.508 0.000 1.125 239 V CB -0.320 31.216 31.823 -0.479 0.000 0.730 239 V HN 0.670 nan 8.190 nan 0.000 0.479 240 L N -0.690 120.304 121.223 -0.382 0.000 2.611 240 L HA 0.136 4.497 4.340 0.036 0.000 0.229 240 L C 1.929 178.759 176.870 -0.067 0.000 1.137 240 L CA 0.136 54.846 54.840 -0.217 0.000 0.901 240 L CB 0.013 42.061 42.059 -0.018 0.000 1.098 240 L HN 0.329 nan 8.230 nan 0.000 0.456 241 L N 0.019 121.190 121.223 -0.087 0.000 2.043 241 L HA -0.289 4.072 4.340 0.036 0.000 0.212 241 L C 2.022 178.899 176.870 0.011 0.000 1.075 241 L CA 1.727 56.561 54.840 -0.009 0.000 0.752 241 L CB -0.087 41.956 42.059 -0.028 0.000 0.891 241 L HN 0.437 nan 8.230 nan 0.000 0.432 242 D N -0.146 120.247 120.400 -0.011 0.000 2.097 242 D HA -0.195 4.467 4.640 0.036 0.000 0.197 242 D C 1.597 177.940 176.300 0.071 0.000 0.984 242 D CA 1.492 55.515 54.000 0.038 0.000 0.826 242 D CB -0.238 40.598 40.800 0.060 0.000 0.973 242 D HN 0.400 nan 8.370 nan 0.000 0.460 243 D N 0.290 120.756 120.400 0.110 0.000 2.242 243 D HA -0.176 4.485 4.640 0.036 0.000 0.190 243 D C 2.092 178.442 176.300 0.084 0.000 1.012 243 D CA 1.711 55.790 54.000 0.132 0.000 0.875 243 D CB -0.244 40.690 40.800 0.223 0.000 0.922 243 D HN 0.051 nan 8.370 nan 0.000 0.448 244 S N -0.675 115.076 115.700 0.084 0.000 2.357 244 S HA -0.036 4.456 4.470 0.036 0.000 0.221 244 S C 2.106 176.738 174.600 0.053 0.000 1.031 244 S CA 0.498 58.742 58.200 0.072 0.000 0.982 244 S CB -0.161 63.099 63.200 0.100 0.000 0.853 244 S HN 0.242 nan 8.310 nan 0.000 0.458 245 I N 1.514 122.113 120.570 0.049 0.000 2.142 245 I HA -0.214 3.977 4.170 0.036 0.000 0.240 245 I C 2.391 178.520 176.117 0.021 0.000 1.078 245 I CA 1.248 62.569 61.300 0.035 0.000 1.343 245 I CB -0.340 37.679 38.000 0.032 0.000 1.046 245 I HN 0.120 nan 8.210 nan 0.000 0.405 246 K N 0.683 121.092 120.400 0.015 0.000 2.000 246 K HA -0.251 4.091 4.320 0.036 0.000 0.218 246 K C 2.077 178.660 176.600 -0.027 0.000 1.053 246 K CA 2.020 58.299 56.287 -0.013 0.000 0.946 246 K CB -0.679 31.804 32.500 -0.030 0.000 0.723 246 K HN 0.174 nan 8.250 nan 0.000 0.446 247 L N 1.427 122.636 121.223 -0.023 0.000 2.013 247 L HA -0.284 4.078 4.340 0.036 0.000 0.212 247 L C 1.883 178.749 176.870 -0.007 0.000 1.073 247 L CA 2.345 57.172 54.840 -0.022 0.000 0.753 247 L CB -0.732 41.322 42.059 -0.007 0.000 0.890 247 L HN 0.286 nan 8.230 nan 0.000 0.432 248 D N -0.397 120.007 120.400 0.007 0.000 2.127 248 D HA -0.280 4.382 4.640 0.036 0.000 0.190 248 D C 2.097 178.402 176.300 0.009 0.000 1.000 248 D CA 2.035 56.042 54.000 0.012 0.000 0.839 248 D CB -0.262 40.551 40.800 0.023 0.000 0.955 248 D HN 0.526 nan 8.370 nan 0.000 0.446 249 A N -0.198 122.627 122.820 0.007 0.000 1.940 249 A HA -0.204 4.138 4.320 0.036 0.000 0.219 249 A C 2.134 179.718 177.584 0.001 0.000 1.176 249 A CA 2.174 54.214 52.037 0.006 0.000 0.631 249 A CB -0.727 18.276 19.000 0.005 0.000 0.814 249 A HN 0.257 nan 8.150 nan 0.000 0.446 250 K N 0.009 120.404 120.400 -0.009 0.000 2.002 250 K HA -0.021 4.321 4.320 0.036 0.000 0.209 250 K C 2.097 178.697 176.600 -0.001 0.000 1.048 250 K CA 1.620 57.900 56.287 -0.012 0.000 0.930 250 K CB -0.591 31.888 32.500 -0.035 0.000 0.714 250 K HN 0.327 nan 8.250 nan 0.000 0.438 251 A N 1.557 124.378 122.820 0.001 0.000 1.859 251 A HA -0.296 4.045 4.320 0.036 0.000 0.218 251 A C 1.948 179.540 177.584 0.014 0.000 1.209 251 A CA 2.497 54.539 52.037 0.008 0.000 0.639 251 A CB -0.743 18.262 19.000 0.009 0.000 0.835 251 A HN 0.410 nan 8.150 nan 0.000 0.450 252 K N -0.374 120.034 120.400 0.015 0.000 2.044 252 K HA -0.198 4.143 4.320 0.036 0.000 0.210 252 K C 2.329 178.939 176.600 0.016 0.000 1.049 252 K CA 1.385 57.682 56.287 0.018 0.000 0.927 252 K CB -0.609 31.902 32.500 0.018 0.000 0.713 252 K HN 0.481 nan 8.250 nan 0.000 0.443 253 A N 2.410 125.238 122.820 0.013 0.000 1.892 253 A HA -0.225 4.116 4.320 0.036 0.000 0.218 253 A C 1.665 179.258 177.584 0.015 0.000 1.188 253 A CA 2.190 54.235 52.037 0.013 0.000 0.631 253 A CB -0.477 18.530 19.000 0.011 0.000 0.822 253 A HN 0.235 nan 8.150 nan 0.000 0.447 254 D N -1.989 118.420 120.400 0.015 0.000 2.355 254 D HA 0.264 4.925 4.640 0.036 0.000 0.218 254 D C 1.336 177.648 176.300 0.019 0.000 1.004 254 D CA 1.236 55.247 54.000 0.018 0.000 0.880 254 D CB 0.278 41.089 40.800 0.019 0.000 0.911 254 D HN 0.682 nan 8.370 nan 0.000 0.528 255 G N -0.335 108.477 108.800 0.019 0.000 2.205 255 G HA2 -0.222 3.760 3.960 0.036 0.000 0.180 255 G HA3 -0.222 3.760 3.960 0.036 0.000 0.180 255 G C 0.253 175.167 174.900 0.023 0.000 1.004 255 G CA -0.075 45.037 45.100 0.020 0.000 0.670 255 G HN 0.212 nan 8.290 nan 0.000 0.496 256 V N 1.120 121.048 119.914 0.023 0.000 2.614 256 V HA 0.343 4.485 4.120 0.036 0.000 0.291 256 V C 0.997 177.110 176.094 0.033 0.000 1.049 256 V CA -0.141 62.175 62.300 0.026 0.000 1.038 256 V CB 1.355 33.191 31.823 0.022 0.000 0.980 256 V HN 0.298 nan 8.190 nan 0.000 0.481 257 K N 3.150 123.574 120.400 0.041 0.000 2.351 257 K HA 0.239 4.581 4.320 0.036 0.000 0.287 257 K C 0.041 176.686 176.600 0.075 0.000 1.068 257 K CA 0.451 56.772 56.287 0.057 0.000 0.998 257 K CB 0.304 32.840 32.500 0.061 0.000 0.968 257 K HN 0.736 nan 8.250 nan 0.000 0.464 258 S N 2.445 118.183 115.700 0.063 0.000 2.614 258 S HA 0.410 4.902 4.470 0.036 0.000 0.288 258 S C -1.060 173.566 174.600 0.044 0.000 1.137 258 S CA -0.748 57.480 58.200 0.047 0.000 0.992 258 S CB 1.254 64.470 63.200 0.026 0.000 1.026 258 S HN 0.395 nan 8.310 nan 0.000 0.486 259 T N 5.561 120.127 114.554 0.020 0.000 2.842 259 T HA 0.372 4.744 4.350 0.036 0.000 0.308 259 T C -0.658 174.038 174.700 -0.006 0.000 1.041 259 T CA -0.399 61.710 62.100 0.015 0.000 0.964 259 T CB 0.595 69.476 68.868 0.021 0.000 0.972 259 T HN 0.633 nan 8.240 nan 0.000 0.460 260 L N 3.954 125.198 121.223 0.035 0.000 2.265 260 L HA 0.445 4.807 4.340 0.036 0.000 0.288 260 L C -0.125 176.814 176.870 0.116 0.000 1.058 260 L CA -0.492 54.390 54.840 0.070 0.000 0.809 260 L CB 0.769 42.868 42.059 0.066 0.000 1.179 260 L HN 0.636 nan 8.230 nan 0.000 0.429 261 E N 6.388 126.723 120.200 0.225 0.000 2.109 261 E HA 0.374 4.746 4.350 0.036 0.000 0.278 261 E C -0.899 175.922 176.600 0.369 0.000 0.954 261 E CA -0.381 56.196 56.400 0.296 0.000 0.779 261 E CB 1.891 31.875 29.700 0.473 0.000 1.093 261 E HN 0.503 nan 8.360 nan 0.000 0.401 262 I N 2.590 123.278 120.570 0.196 0.000 2.312 262 I HA 0.244 4.436 4.170 0.036 0.000 0.290 262 I C -0.642 175.551 176.117 0.127 0.000 1.008 262 I CA -0.758 60.655 61.300 0.187 0.000 1.226 262 I CB 0.558 38.609 38.000 0.084 0.000 1.371 262 I HN 0.397 nan 8.210 nan 0.000 0.468 263 W N 5.480 126.669 121.300 -0.184 0.000 2.332 263 W HA 0.294 4.970 4.660 0.025 0.000 0.306 263 W C 0.150 176.450 176.519 -0.365 0.000 1.149 263 W CA -0.214 56.934 57.345 -0.329 0.000 1.271 263 W CB 0.486 29.566 29.460 -0.634 0.000 1.243 263 W HN 0.397 nan 8.180 nan 0.000 0.459 264 D N 3.243 123.582 120.400 -0.102 0.000 2.382 264 D HA -0.020 4.641 4.640 0.036 0.000 0.240 264 D C 0.745 176.968 176.300 -0.129 0.000 1.146 264 D CA 0.613 54.547 54.000 -0.109 0.000 0.897 264 D CB 0.562 41.301 40.800 -0.103 0.000 1.197 264 D HN 0.487 nan 8.370 nan 0.000 0.432 265 D N -0.760 119.570 120.400 -0.117 0.000 3.067 265 D HA -0.188 4.473 4.640 0.036 0.000 0.216 265 D C 0.089 176.296 176.300 -0.155 0.000 1.162 265 D CA 0.813 54.744 54.000 -0.115 0.000 0.960 265 D CB -0.384 40.362 40.800 -0.089 0.000 1.129 265 D HN 0.288 nan 8.370 nan 0.000 0.408 266 M N 0.274 119.722 119.600 -0.253 0.000 2.528 266 M HA 0.516 5.018 4.480 0.036 0.000 0.318 266 M C 0.992 177.198 176.300 -0.158 0.000 1.195 266 M CA -0.801 54.279 55.300 -0.367 0.000 1.000 266 M CB 1.656 33.599 32.600 -1.094 0.000 1.615 266 M HN 0.028 nan 8.290 nan 0.000 0.469 267 I N -1.677 118.910 120.570 0.028 0.000 3.204 267 I HA 0.448 4.640 4.170 0.036 0.000 0.313 267 I C 0.199 176.559 176.117 0.405 0.000 1.082 267 I CA -1.016 60.391 61.300 0.178 0.000 1.033 267 I CB 0.492 38.576 38.000 0.140 0.000 1.304 267 I HN 0.510 nan 8.210 nan 0.000 0.536 268 H N 1.813 121.025 119.070 0.237 0.000 3.195 268 H HA 0.057 4.634 4.556 0.035 0.000 0.302 268 H C 0.110 175.632 175.328 0.323 0.000 0.950 268 H CA 0.851 57.049 56.048 0.250 0.000 1.398 268 H CB -0.003 29.843 29.762 0.140 0.000 1.377 268 H HN 0.532 nan 8.280 nan 0.000 0.572 269 V N 5.634 125.491 119.914 -0.094 0.000 5.827 269 V HA -0.308 3.834 4.120 0.036 0.000 0.194 269 V C 1.300 177.454 176.094 0.100 0.000 0.697 269 V CA 1.549 63.731 62.300 -0.198 0.000 0.531 269 V CB -1.957 29.671 31.823 -0.325 0.000 0.266 269 V HN 1.022 nan 8.190 nan 0.000 0.447 270 W N 0.907 122.354 121.300 0.245 0.000 2.467 270 W HA 0.013 4.687 4.660 0.024 0.000 0.275 270 W C 1.654 178.296 176.519 0.205 0.000 1.239 270 W CA 0.915 58.423 57.345 0.271 0.000 1.266 270 W CB -0.764 28.754 29.460 0.096 0.000 1.112 270 W HN 0.525 nan 8.180 nan 0.000 0.576 271 H N 1.861 120.475 119.070 -0.760 0.000 2.450 271 H HA -0.233 4.342 4.556 0.032 0.000 0.291 271 H C 2.217 177.442 175.328 -0.171 0.000 1.128 271 H CA 2.565 58.310 56.048 -0.504 0.000 1.203 271 H CB -1.202 28.226 29.762 -0.557 0.000 1.356 271 H HN 0.395 nan 8.280 nan 0.000 0.503 272 A N -0.445 122.299 122.820 -0.126 0.000 2.208 272 A HA 0.110 4.452 4.320 0.036 0.000 0.209 272 A C 0.810 178.189 177.584 -0.343 0.000 1.161 272 A CA 0.264 52.152 52.037 -0.249 0.000 0.782 272 A CB -0.295 18.408 19.000 -0.495 0.000 0.816 272 A HN 0.340 nan 8.150 nan 0.000 0.477 273 F N -0.532 119.462 119.950 0.073 0.000 2.708 273 F HA 0.162 4.709 4.527 0.034 0.000 0.300 273 F C 1.584 177.275 175.800 -0.182 0.000 1.118 273 F CA -0.075 57.899 58.000 -0.043 0.000 1.307 273 F CB -0.382 38.664 39.000 0.077 0.000 0.986 273 F HN 0.524 nan 8.300 nan 0.000 0.522 274 H N -0.715 118.311 119.070 -0.073 0.000 2.460 274 H HA -0.080 4.498 4.556 0.036 0.000 0.297 274 H C -1.281 173.969 175.328 -0.129 0.000 1.103 274 H CA 1.082 57.077 56.048 -0.089 0.000 1.292 274 H CB -1.904 27.785 29.762 -0.121 0.000 1.376 274 H HN 0.115 nan 8.280 nan 0.000 0.531 275 P HA -0.115 nan 4.420 nan 0.000 0.226 275 P C 1.180 178.345 177.300 -0.226 0.000 1.153 275 P CA 1.474 64.284 63.100 -0.483 0.000 0.777 275 P CB 0.115 31.370 31.700 -0.742 0.000 0.794 276 M N -3.461 116.043 119.600 -0.160 0.000 2.410 276 M HA 0.374 4.876 4.480 0.036 0.000 0.376 276 M C -0.625 175.682 176.300 0.013 0.000 1.051 276 M CA -0.132 55.138 55.300 -0.051 0.000 0.949 276 M CB 0.459 33.043 32.600 -0.027 0.000 1.577 276 M HN -0.182 nan 8.290 nan 0.000 0.560 277 L N 2.480 123.729 121.223 0.043 0.000 2.457 277 L HA 0.553 4.915 4.340 0.036 0.000 0.266 277 L C -2.195 174.735 176.870 0.100 0.000 0.979 277 L CA -0.968 53.926 54.840 0.091 0.000 0.857 277 L CB 2.281 44.438 42.059 0.163 0.000 1.213 277 L HN -0.213 nan 8.230 nan 0.000 0.418 278 P HA -0.163 nan 4.420 nan 0.000 0.216 278 P C 0.748 178.132 177.300 0.141 0.000 1.153 278 P CA 1.331 64.486 63.100 0.093 0.000 0.858 278 P CB 0.449 32.194 31.700 0.075 0.000 0.789 279 E N -0.678 119.635 120.200 0.189 0.000 2.097 279 E HA -0.156 4.216 4.350 0.036 0.000 0.196 279 E C 2.281 179.002 176.600 0.202 0.000 1.000 279 E CA 1.680 58.257 56.400 0.295 0.000 0.804 279 E CB -1.419 28.451 29.700 0.284 0.000 0.740 279 E HN 0.258 nan 8.360 nan 0.000 0.454 280 G N 0.666 109.568 108.800 0.170 0.000 2.418 280 G HA2 -0.310 3.671 3.960 0.036 0.000 0.217 280 G HA3 -0.310 3.671 3.960 0.036 0.000 0.217 280 G C 1.494 176.326 174.900 -0.114 0.000 1.158 280 G CA 0.907 45.959 45.100 -0.080 0.000 0.771 280 G HN 0.163 nan 8.290 nan 0.000 0.545 281 K N -0.179 120.238 120.400 0.028 0.000 2.025 281 K HA -0.048 4.294 4.320 0.036 0.000 0.207 281 K C 2.793 179.396 176.600 0.006 0.000 1.049 281 K CA 1.267 57.566 56.287 0.020 0.000 0.933 281 K CB -0.145 32.391 32.500 0.061 0.000 0.714 281 K HN 0.326 nan 8.250 nan 0.000 0.438 282 Q N -0.337 119.507 119.800 0.073 0.000 2.096 282 Q HA -0.155 4.207 4.340 0.036 0.000 0.204 282 Q C 2.052 178.147 176.000 0.157 0.000 0.982 282 Q CA 1.660 57.569 55.803 0.177 0.000 0.850 282 Q CB -0.118 28.837 28.738 0.362 0.000 0.901 282 Q HN 0.342 nan 8.270 nan 0.000 0.422 283 A N 0.359 123.090 122.820 -0.147 0.000 2.014 283 A HA -0.102 4.240 4.320 0.036 0.000 0.218 283 A C 1.940 179.400 177.584 -0.208 0.000 1.163 283 A CA 0.797 52.539 52.037 -0.491 0.000 0.652 283 A CB -0.390 17.719 19.000 -1.485 0.000 0.808 283 A HN 0.292 nan 8.150 nan 0.000 0.449 284 I N -0.638 119.806 120.570 -0.209 0.000 2.286 284 I HA -0.164 4.027 4.170 0.036 0.000 0.245 284 I C 2.250 178.377 176.117 0.017 0.000 1.104 284 I CA 0.809 62.068 61.300 -0.068 0.000 1.397 284 I CB -0.284 37.622 38.000 -0.156 0.000 1.072 284 I HN 0.118 nan 8.210 nan 0.000 0.417 285 V N 1.188 121.120 119.914 0.031 0.000 2.453 285 V HA -0.293 3.848 4.120 0.036 0.000 0.252 285 V C 2.593 178.763 176.094 0.126 0.000 1.068 285 V CA 1.908 64.253 62.300 0.074 0.000 1.070 285 V CB -0.749 31.121 31.823 0.079 0.000 0.664 285 V HN 0.395 nan 8.190 nan 0.000 0.461 286 R N -0.018 120.595 120.500 0.188 0.000 2.090 286 R HA 0.033 4.394 4.340 0.036 0.000 0.219 286 R C 2.014 178.448 176.300 0.223 0.000 1.100 286 R CA 1.361 57.617 56.100 0.260 0.000 0.991 286 R CB -1.020 29.530 30.300 0.417 0.000 0.893 286 R HN 0.287 nan 8.270 nan 0.000 0.443 287 V N 0.479 120.498 119.914 0.175 0.000 2.250 287 V HA -0.240 3.902 4.120 0.036 0.000 0.250 287 V C 2.224 178.381 176.094 0.106 0.000 1.060 287 V CA 2.332 64.672 62.300 0.066 0.000 1.030 287 V CB -1.167 30.680 31.823 0.039 0.000 0.643 287 V HN 0.609 nan 8.190 nan 0.000 0.445 288 G N -1.200 107.659 108.800 0.098 0.000 2.421 288 G HA2 -0.167 3.815 3.960 0.036 0.000 0.217 288 G HA3 -0.167 3.815 3.960 0.036 0.000 0.217 288 G C 1.435 176.391 174.900 0.093 0.000 1.143 288 G CA 0.691 45.843 45.100 0.087 0.000 0.784 288 G HN 0.594 nan 8.290 nan 0.000 0.541 289 E N -0.393 119.881 120.200 0.123 0.000 2.072 289 E HA -0.084 4.288 4.350 0.036 0.000 0.191 289 E C 2.032 178.689 176.600 0.095 0.000 0.985 289 E CA 0.755 57.223 56.400 0.113 0.000 0.801 289 E CB -0.221 29.557 29.700 0.131 0.000 0.750 289 E HN 0.454 nan 8.360 nan 0.000 0.452 290 F N 1.234 121.168 119.950 -0.027 0.000 2.186 290 F HA -0.110 4.436 4.527 0.032 0.000 0.299 290 F C 2.130 177.812 175.800 -0.196 0.000 1.090 290 F CA 1.248 59.203 58.000 -0.076 0.000 1.307 290 F CB -0.033 38.933 39.000 -0.057 0.000 1.019 290 F HN -0.084 nan 8.300 nan 0.000 0.489 291 M N -0.320 119.194 119.600 -0.143 0.000 2.159 291 M HA -0.204 4.298 4.480 0.036 0.000 0.263 291 M C 2.279 178.134 176.300 -0.742 0.000 1.063 291 M CA 1.600 56.535 55.300 -0.609 0.000 1.110 291 M CB -0.439 31.837 32.600 -0.539 0.000 1.374 291 M HN 0.096 nan 8.290 nan 0.000 0.411 292 R N 0.120 120.481 120.500 -0.230 0.000 2.090 292 R HA -0.089 4.273 4.340 0.036 0.000 0.228 292 R C 1.973 178.253 176.300 -0.034 0.000 1.110 292 R CA 1.188 57.306 56.100 0.030 0.000 0.973 292 R CB -0.174 30.202 30.300 0.127 0.000 0.869 292 R HN 0.508 nan 8.270 nan 0.000 0.440 293 E N 0.372 120.481 120.200 -0.152 0.000 2.051 293 E HA -0.196 4.176 4.350 0.036 0.000 0.192 293 E C 2.070 178.522 176.600 -0.247 0.000 0.991 293 E CA 0.836 57.133 56.400 -0.172 0.000 0.799 293 E CB 0.031 29.609 29.700 -0.204 0.000 0.748 293 E HN 0.174 nan 8.360 nan 0.000 0.449 294 Q N -0.202 119.307 119.800 -0.484 0.000 2.181 294 Q HA -0.162 4.200 4.340 0.036 0.000 0.205 294 Q C 1.824 177.719 176.000 -0.176 0.000 0.980 294 Q CA 1.054 56.597 55.803 -0.433 0.000 0.862 294 Q CB -0.301 28.066 28.738 -0.618 0.000 0.905 294 Q HN 0.481 nan 8.270 nan 0.000 0.429 295 W N 0.131 121.393 121.300 -0.063 0.000 2.436 295 W HA 0.140 4.829 4.660 0.049 0.000 0.284 295 W C 2.153 178.679 176.519 0.012 0.000 1.225 295 W CA 0.732 58.082 57.345 0.009 0.000 1.271 295 W CB -0.786 28.697 29.460 0.037 0.000 1.114 295 W HN 0.159 nan 8.180 nan 0.000 0.559 296 A N 0.408 123.333 122.820 0.176 0.000 2.016 296 A HA 0.275 4.617 4.320 0.036 0.000 0.217 296 A C 1.626 179.252 177.584 0.069 0.000 1.162 296 A CA 0.984 53.084 52.037 0.106 0.000 0.662 296 A CB -0.948 18.093 19.000 0.068 0.000 0.812 296 A HN -0.003 nan 8.150 nan 0.000 0.450 297 A N 0.000 122.844 122.820 0.040 0.000 2.254 297 A HA 0.000 4.342 4.320 0.036 0.000 0.244 297 A CA 0.000 52.049 52.037 0.020 0.000 0.836 297 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 297 A HN 0.000 nan 8.150 nan 0.000 0.486