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 3c3y_1_B DATA FIRST_RESID 13 DATA SEQUENCE GLLQSEELCQ YILRTSVYPR EAGFLKELRE ANESHPDSYM STSPLAGQLM DATA SEQUENCE SFVLKLVNAK KTIEVGVFTG YSLLLTALSI PDDGKITAID FDREAYEIGL DATA SEQUENCE PFIRKAGVEH KINFIESDAM LALDNLLQGQ ESEGSYDFGF VDADKPNYIK DATA SEQUENCE YHERLMKLVK VGGIVAYDNT LWGGTVAQPE SEVPDFMKEN REAVIELNKL DATA SEQUENCE LAADPRIEIV HLPLGDGITF CRRLY 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 13 G HA2 0.000 nan 3.960 nan 0.000 0.244 13 G HA3 0.000 4.148 3.960 0.313 0.000 0.244 13 G C 0.000 174.889 174.900 -0.019 0.000 0.946 13 G CA 0.000 45.090 45.100 -0.017 0.000 0.502 14 L N 0.378 121.594 121.223 -0.010 0.000 2.509 14 L HA 0.361 4.889 4.340 0.313 0.000 0.222 14 L C 0.868 177.732 176.870 -0.009 0.000 1.123 14 L CA 0.278 55.111 54.840 -0.011 0.000 0.856 14 L CB -0.327 41.731 42.059 -0.001 0.000 0.985 14 L HN 0.136 nan 8.230 nan 0.000 0.456 15 L N -0.258 120.962 121.223 -0.005 0.000 2.454 15 L HA 0.122 4.650 4.340 0.313 0.000 0.256 15 L C 1.617 178.481 176.870 -0.009 0.000 1.136 15 L CA -0.337 54.499 54.840 -0.005 0.000 0.804 15 L CB 0.691 42.750 42.059 0.001 0.000 1.181 15 L HN 0.132 nan 8.230 nan 0.000 0.469 16 Q N 0.376 120.170 119.800 -0.011 0.000 2.226 16 Q HA -0.075 4.452 4.340 0.313 0.000 0.204 16 Q C 0.287 176.280 176.000 -0.011 0.000 0.975 16 Q CA 1.124 56.919 55.803 -0.013 0.000 0.866 16 Q CB -0.062 28.666 28.738 -0.016 0.000 0.915 16 Q HN 0.626 nan 8.270 nan 0.000 0.440 17 S N -1.567 114.129 115.700 -0.007 0.000 2.537 17 S HA 0.280 4.938 4.470 0.313 0.000 0.271 17 S C -0.074 174.529 174.600 0.006 0.000 1.148 17 S CA -0.645 57.553 58.200 -0.003 0.000 0.868 17 S CB 1.887 65.084 63.200 -0.006 0.000 1.115 17 S HN 0.094 nan 8.310 nan 0.000 0.461 18 E N 1.326 121.531 120.200 0.009 0.000 2.153 18 E HA -0.090 4.448 4.350 0.313 0.000 0.194 18 E C 1.339 177.957 176.600 0.028 0.000 0.988 18 E CA 1.939 58.349 56.400 0.017 0.000 0.811 18 E CB -0.211 29.499 29.700 0.016 0.000 0.746 18 E HN 0.764 nan 8.360 nan 0.000 0.466 19 E N -0.195 120.021 120.200 0.027 0.000 2.077 19 E HA -0.162 4.376 4.350 0.313 0.000 0.193 19 E C 1.848 178.486 176.600 0.064 0.000 0.989 19 E CA 1.050 57.474 56.400 0.041 0.000 0.800 19 E CB -0.289 29.426 29.700 0.024 0.000 0.746 19 E HN 0.222 nan 8.360 nan 0.000 0.452 20 L N 0.483 121.729 121.223 0.039 0.000 2.017 20 L HA -0.178 4.349 4.340 0.313 0.000 0.208 20 L C 2.301 179.227 176.870 0.093 0.000 1.073 20 L CA 1.721 56.593 54.840 0.054 0.000 0.745 20 L CB -0.878 41.188 42.059 0.011 0.000 0.894 20 L HN 0.360 nan 8.230 nan 0.000 0.432 21 C N -0.521 118.809 119.300 0.049 0.000 2.413 21 C HA -0.181 4.467 4.460 0.313 0.000 0.276 21 C C 2.831 177.829 174.990 0.014 0.000 1.236 21 C CA 1.067 60.101 59.018 0.026 0.000 1.735 21 C CB -0.866 26.882 27.740 0.013 0.000 2.031 21 C HN 0.649 nan 8.230 nan 0.000 0.474 22 Q N -0.703 119.121 119.800 0.039 0.000 2.124 22 Q HA -0.162 4.366 4.340 0.313 0.000 0.202 22 Q C 1.842 177.858 176.000 0.026 0.000 0.977 22 Q CA 1.838 57.660 55.803 0.032 0.000 0.850 22 Q CB -0.915 27.861 28.738 0.065 0.000 0.901 22 Q HN 0.953 nan 8.270 nan 0.000 0.429 23 Y N 1.229 121.511 120.300 -0.030 0.000 2.128 23 Y HA -0.221 4.515 4.550 0.310 0.000 0.284 23 Y C 2.064 177.930 175.900 -0.057 0.000 1.154 23 Y CA 1.502 59.584 58.100 -0.031 0.000 1.149 23 Y CB -0.325 38.121 38.460 -0.023 0.000 0.976 23 Y HN -0.005 nan 8.280 nan 0.000 0.505 24 I N -0.129 120.422 120.570 -0.032 0.000 2.179 24 I HA -0.346 4.011 4.170 0.313 0.000 0.242 24 I C 2.358 178.308 176.117 -0.278 0.000 1.088 24 I CA 1.456 62.664 61.300 -0.152 0.000 1.357 24 I CB -0.509 37.474 38.000 -0.028 0.000 1.051 24 I HN 0.278 nan 8.210 nan 0.000 0.409 25 L N 0.087 121.126 121.223 -0.307 0.000 2.017 25 L HA -0.206 4.322 4.340 0.313 0.000 0.208 25 L C 2.768 179.302 176.870 -0.560 0.000 1.073 25 L CA 1.153 55.639 54.840 -0.590 0.000 0.745 25 L CB -0.533 41.039 42.059 -0.813 0.000 0.894 25 L HN 0.187 nan 8.230 nan 0.000 0.432 26 R N -0.007 120.316 120.500 -0.296 0.000 2.092 26 R HA -0.099 4.428 4.340 0.313 0.000 0.231 26 R C 2.134 178.332 176.300 -0.170 0.000 1.119 26 R CA 2.002 58.042 56.100 -0.099 0.000 0.970 26 R CB -0.863 29.421 30.300 -0.027 0.000 0.864 26 R HN 0.214 nan 8.270 nan 0.000 0.440 27 T N -1.026 113.319 114.554 -0.348 0.000 2.851 27 T HA 0.048 4.586 4.350 0.313 0.000 0.262 27 T C 1.372 175.943 174.700 -0.216 0.000 1.043 27 T CA 1.660 63.544 62.100 -0.360 0.000 1.140 27 T CB -0.014 68.424 68.868 -0.717 0.000 0.872 27 T HN 0.222 nan 8.240 nan 0.000 0.446 28 S N -0.682 114.889 115.700 -0.214 0.000 2.628 28 S HA 0.259 4.917 4.470 0.313 0.000 0.246 28 S C 1.727 176.266 174.600 -0.102 0.000 1.062 28 S CA -0.250 57.869 58.200 -0.135 0.000 1.028 28 S CB 0.632 63.754 63.200 -0.131 0.000 0.985 28 S HN 0.198 nan 8.310 nan 0.000 0.551 29 V N 0.262 120.086 119.914 -0.150 0.000 2.602 29 V HA 0.106 4.414 4.120 0.313 0.000 0.235 29 V C 1.535 177.640 176.094 0.017 0.000 1.087 29 V CA 0.789 63.023 62.300 -0.110 0.000 1.117 29 V CB -0.915 30.770 31.823 -0.229 0.000 0.820 29 V HN 0.472 nan 8.190 nan 0.000 0.490 30 Y N 0.773 121.064 120.300 -0.017 0.000 2.207 30 Y HA -0.156 4.582 4.550 0.314 0.000 0.287 30 Y C 0.001 175.891 175.900 -0.017 0.000 1.156 30 Y CA 1.208 59.302 58.100 -0.010 0.000 1.182 30 Y CB -1.533 36.915 38.460 -0.020 0.000 0.979 30 Y HN 0.385 nan 8.280 nan 0.000 0.521 31 P HA -0.095 nan 4.420 nan 0.000 0.226 31 P C 0.670 177.993 177.300 0.039 0.000 1.153 31 P CA 1.527 64.659 63.100 0.055 0.000 0.777 31 P CB 0.072 31.784 31.700 0.020 0.000 0.794 32 R N -1.186 119.344 120.500 0.049 0.000 2.437 32 R HA 0.150 4.677 4.340 0.313 0.000 0.257 32 R C 0.584 176.914 176.300 0.051 0.000 0.927 32 R CA -0.162 55.960 56.100 0.038 0.000 1.078 32 R CB 0.446 30.766 30.300 0.032 0.000 1.161 32 R HN 0.237 nan 8.270 nan 0.000 0.529 33 E N 1.543 121.792 120.200 0.081 0.000 2.289 33 E HA 0.266 4.804 4.350 0.313 0.000 0.278 33 E C -0.600 176.021 176.600 0.034 0.000 1.032 33 E CA -0.350 56.106 56.400 0.093 0.000 0.854 33 E CB 0.995 30.808 29.700 0.189 0.000 1.046 33 E HN 0.152 nan 8.360 nan 0.000 0.409 34 A N 3.454 126.283 122.820 0.016 0.000 2.561 34 A HA 0.120 4.628 4.320 0.313 0.000 0.234 34 A C 1.283 178.819 177.584 -0.079 0.000 1.055 34 A CA 0.595 52.617 52.037 -0.026 0.000 0.756 34 A CB 0.393 19.412 19.000 0.032 0.000 0.986 34 A HN 0.928 nan 8.150 nan 0.000 0.505 35 G N 0.849 109.517 108.800 -0.220 0.000 2.440 35 G HA2 -0.205 3.942 3.960 0.313 0.000 0.218 35 G HA3 -0.205 3.942 3.960 0.313 0.000 0.218 35 G C 1.136 175.897 174.900 -0.231 0.000 1.154 35 G CA 1.329 46.260 45.100 -0.281 0.000 0.767 35 G HN 0.711 nan 8.290 nan 0.000 0.552 36 F N 0.364 120.320 119.950 0.010 0.000 2.171 36 F HA 0.042 4.755 4.527 0.309 0.000 0.300 36 F C 2.589 178.361 175.800 -0.047 0.000 1.090 36 F CA 0.333 58.350 58.000 0.028 0.000 1.293 36 F CB -0.253 38.780 39.000 0.055 0.000 1.013 36 F HN 0.036 nan 8.300 nan 0.000 0.486 37 L N 0.179 121.461 121.223 0.098 0.000 2.046 37 L HA -0.232 4.295 4.340 0.313 0.000 0.208 37 L C 2.413 179.317 176.870 0.056 0.000 1.077 37 L CA 1.482 56.318 54.840 -0.007 0.000 0.747 37 L CB -0.539 41.467 42.059 -0.090 0.000 0.896 37 L HN 0.107 nan 8.230 nan 0.000 0.432 38 K N -0.114 120.297 120.400 0.018 0.000 2.032 38 K HA -0.221 4.287 4.320 0.313 0.000 0.209 38 K C 1.942 178.470 176.600 -0.120 0.000 1.048 38 K CA 1.574 57.839 56.287 -0.036 0.000 0.927 38 K CB -0.210 32.239 32.500 -0.084 0.000 0.712 38 K HN 0.387 nan 8.250 nan 0.000 0.441 39 E N 1.017 121.120 120.200 -0.161 0.000 2.077 39 E HA -0.187 4.350 4.350 0.313 0.000 0.193 39 E C 2.133 178.235 176.600 -0.830 0.000 0.989 39 E CA 0.849 57.059 56.400 -0.318 0.000 0.800 39 E CB -0.101 29.549 29.700 -0.083 0.000 0.746 39 E HN 0.241 nan 8.360 nan 0.000 0.452 40 L N 0.858 121.588 121.223 -0.821 0.000 2.056 40 L HA -0.160 4.367 4.340 0.313 0.000 0.207 40 L C 2.657 179.331 176.870 -0.327 0.000 1.078 40 L CA 1.210 55.537 54.840 -0.854 0.000 0.749 40 L CB -0.072 41.808 42.059 -0.298 0.000 0.901 40 L HN -0.029 nan 8.230 nan 0.000 0.433 41 R N -0.184 120.261 120.500 -0.091 0.000 2.120 41 R HA -0.194 4.333 4.340 0.313 0.000 0.234 41 R C 2.062 178.314 176.300 -0.080 0.000 1.123 41 R CA 1.878 57.970 56.100 -0.013 0.000 0.975 41 R CB -0.099 30.225 30.300 0.039 0.000 0.866 41 R HN 0.533 nan 8.270 nan 0.000 0.446 42 E N -0.268 119.851 120.200 -0.135 0.000 2.046 42 E HA -0.144 4.394 4.350 0.313 0.000 0.190 42 E C 2.026 178.586 176.600 -0.067 0.000 0.982 42 E CA 0.974 57.316 56.400 -0.096 0.000 0.800 42 E CB -0.132 29.510 29.700 -0.098 0.000 0.756 42 E HN 0.430 nan 8.360 nan 0.000 0.449 43 A N 2.324 125.068 122.820 -0.126 0.000 1.883 43 A HA -0.284 4.224 4.320 0.313 0.000 0.217 43 A C 2.042 179.640 177.584 0.023 0.000 1.186 43 A CA 1.746 53.782 52.037 -0.001 0.000 0.624 43 A CB -0.927 18.123 19.000 0.083 0.000 0.822 43 A HN 0.284 nan 8.150 nan 0.000 0.444 44 N N -0.032 118.656 118.700 -0.020 0.000 2.192 44 N HA -0.231 4.696 4.740 0.313 0.000 0.188 44 N C 1.559 177.120 175.510 0.086 0.000 1.013 44 N CA 1.737 54.797 53.050 0.016 0.000 0.863 44 N CB -0.227 38.261 38.487 0.003 0.000 0.990 44 N HN 0.684 nan 8.380 nan 0.000 0.430 45 E N -0.186 120.049 120.200 0.060 0.000 2.209 45 E HA -0.094 4.443 4.350 0.313 0.000 0.196 45 E C 1.723 178.383 176.600 0.100 0.000 0.993 45 E CA 1.122 57.568 56.400 0.077 0.000 0.819 45 E CB 0.043 29.767 29.700 0.040 0.000 0.745 45 E HN 0.376 nan 8.360 nan 0.000 0.477 46 S N -0.246 115.511 115.700 0.094 0.000 2.522 46 S HA -0.072 4.586 4.470 0.313 0.000 0.227 46 S C 0.678 175.343 174.600 0.109 0.000 0.986 46 S CA 0.066 58.317 58.200 0.085 0.000 0.929 46 S CB -0.124 63.115 63.200 0.065 0.000 0.769 46 S HN 0.327 nan 8.310 nan 0.000 0.529 47 H N 3.077 122.186 119.070 0.066 0.000 2.732 47 H HA 0.094 4.840 4.556 0.317 0.000 0.351 47 H C -1.688 173.721 175.328 0.135 0.000 1.090 47 H CA -1.350 54.755 56.048 0.095 0.000 1.431 47 H CB 1.256 31.079 29.762 0.102 0.000 1.447 47 H HN 0.003 nan 8.280 nan 0.000 0.582 48 P HA -0.095 nan 4.420 nan 0.000 0.220 48 P C 0.049 177.562 177.300 0.355 0.000 1.148 48 P CA 1.114 64.302 63.100 0.146 0.000 0.803 48 P CB 0.496 32.212 31.700 0.027 0.000 0.782 49 D N -0.812 119.948 120.400 0.599 0.000 2.755 49 D HA 0.044 4.871 4.640 0.313 0.000 0.257 49 D C 1.427 177.717 176.300 -0.016 0.000 1.291 49 D CA 0.143 54.281 54.000 0.231 0.000 0.836 49 D CB 0.100 40.927 40.800 0.045 0.000 1.059 49 D HN 0.178 nan 8.370 nan 0.000 0.486 50 S N 0.182 116.049 115.700 0.278 0.000 2.420 50 S HA -0.290 4.368 4.470 0.313 0.000 0.237 50 S C 2.070 176.731 174.600 0.102 0.000 1.023 50 S CA 0.833 59.172 58.200 0.232 0.000 0.991 50 S CB -0.941 62.394 63.200 0.225 0.000 0.792 50 S HN 0.578 nan 8.310 nan 0.000 0.488 51 Y N 0.362 120.726 120.300 0.107 0.000 2.569 51 Y HA 0.226 4.960 4.550 0.307 0.000 0.293 51 Y C 2.101 178.008 175.900 0.012 0.000 1.144 51 Y CA 0.464 58.591 58.100 0.045 0.000 1.321 51 Y CB -0.807 37.665 38.460 0.020 0.000 0.982 51 Y HN 0.185 nan 8.280 nan 0.000 0.558 52 M N 0.070 119.327 119.600 -0.572 0.000 2.562 52 M HA -0.017 4.650 4.480 0.313 0.000 0.257 52 M C 1.025 177.250 176.300 -0.125 0.000 1.099 52 M CA 0.329 55.328 55.300 -0.503 0.000 1.099 52 M CB -0.042 31.886 32.600 -1.121 0.000 1.427 52 M HN 0.226 nan 8.290 nan 0.000 0.489 53 S N 1.181 116.928 115.700 0.079 0.000 2.560 53 S HA 0.049 4.707 4.470 0.313 0.000 0.284 53 S C 0.279 174.931 174.600 0.088 0.000 1.327 53 S CA -0.181 58.130 58.200 0.185 0.000 1.055 53 S CB 0.481 63.759 63.200 0.129 0.000 0.868 53 S HN 0.236 nan 8.310 nan 0.000 0.506 54 T N 4.060 118.706 114.554 0.153 0.000 2.928 54 T HA 0.066 4.603 4.350 0.313 0.000 0.305 54 T C 0.430 175.111 174.700 -0.031 0.000 1.035 54 T CA 0.043 62.243 62.100 0.168 0.000 1.145 54 T CB 0.552 69.635 68.868 0.358 0.000 0.963 54 T HN 0.749 nan 8.240 nan 0.000 0.545 55 S N 4.329 120.055 115.700 0.043 0.000 2.673 55 S HA 0.002 4.659 4.470 0.313 0.000 0.308 55 S C -1.367 173.237 174.600 0.007 0.000 1.246 55 S CA -1.070 57.135 58.200 0.008 0.000 1.077 55 S CB 0.261 63.506 63.200 0.075 0.000 0.814 55 S HN 0.396 nan 8.310 nan 0.000 0.503 56 P HA -0.083 nan 4.420 nan 0.000 0.219 56 P C 1.446 178.805 177.300 0.099 0.000 1.146 56 P CA 0.418 63.570 63.100 0.088 0.000 0.808 56 P CB 0.106 31.871 31.700 0.108 0.000 0.779 57 L N -0.224 121.019 121.223 0.032 0.000 2.044 57 L HA -0.020 4.507 4.340 0.313 0.000 0.205 57 L C 2.217 179.134 176.870 0.078 0.000 1.075 57 L CA 1.961 56.814 54.840 0.022 0.000 0.747 57 L CB -1.596 40.459 42.059 -0.007 0.000 0.903 57 L HN -0.128 nan 8.230 nan 0.000 0.435 58 A N -0.409 122.480 122.820 0.116 0.000 1.940 58 A HA -0.129 4.378 4.320 0.313 0.000 0.219 58 A C 2.340 180.031 177.584 0.179 0.000 1.176 58 A CA 1.700 53.843 52.037 0.177 0.000 0.631 58 A CB -1.645 17.478 19.000 0.205 0.000 0.814 58 A HN 0.548 nan 8.150 nan 0.000 0.446 59 G N -1.031 107.875 108.800 0.176 0.000 2.440 59 G HA2 -0.304 3.844 3.960 0.313 0.000 0.218 59 G HA3 -0.304 3.844 3.960 0.313 0.000 0.218 59 G C 1.618 176.594 174.900 0.127 0.000 1.154 59 G CA 1.108 46.314 45.100 0.178 0.000 0.767 59 G HN 0.640 nan 8.290 nan 0.000 0.552 60 Q N -0.644 119.227 119.800 0.119 0.000 2.124 60 Q HA -0.090 4.437 4.340 0.313 0.000 0.202 60 Q C 2.427 178.479 176.000 0.087 0.000 0.977 60 Q CA 1.209 57.062 55.803 0.085 0.000 0.850 60 Q CB -0.188 28.577 28.738 0.045 0.000 0.901 60 Q HN 0.421 nan 8.270 nan 0.000 0.429 61 L N 0.172 121.443 121.223 0.079 0.000 2.072 61 L HA -0.104 4.424 4.340 0.313 0.000 0.205 61 L C 2.102 179.052 176.870 0.134 0.000 1.079 61 L CA 1.588 56.457 54.840 0.048 0.000 0.752 61 L CB -0.355 41.705 42.059 0.001 0.000 0.906 61 L HN 0.299 nan 8.230 nan 0.000 0.436 62 M N -1.404 118.341 119.600 0.242 0.000 2.080 62 M HA -0.250 4.417 4.480 0.313 0.000 0.260 62 M C 2.514 178.817 176.300 0.005 0.000 1.068 62 M CA 2.130 57.566 55.300 0.227 0.000 1.109 62 M CB -0.673 31.973 32.600 0.077 0.000 1.342 62 M HN 0.412 nan 8.290 nan 0.000 0.405 63 S N 0.109 115.815 115.700 0.009 0.000 2.359 63 S HA -0.189 4.469 4.470 0.313 0.000 0.224 63 S C 1.765 176.369 174.600 0.007 0.000 1.035 63 S CA 1.389 59.573 58.200 -0.027 0.000 1.018 63 S CB -0.415 62.792 63.200 0.012 0.000 0.876 63 S HN 0.445 nan 8.310 nan 0.000 0.448 64 F N 1.787 121.695 119.950 -0.071 0.000 2.095 64 F HA -0.127 4.585 4.527 0.308 0.000 0.298 64 F C 2.204 177.956 175.800 -0.081 0.000 1.104 64 F CA 1.889 59.847 58.000 -0.070 0.000 1.232 64 F CB -0.533 38.425 39.000 -0.070 0.000 0.987 64 F HN 0.070 nan 8.300 nan 0.000 0.475 65 V N 0.473 120.456 119.914 0.115 0.000 2.295 65 V HA -0.310 3.997 4.120 0.313 0.000 0.246 65 V C 2.413 178.473 176.094 -0.057 0.000 1.049 65 V CA 1.972 64.299 62.300 0.046 0.000 1.024 65 V CB -0.719 31.170 31.823 0.110 0.000 0.648 65 V HN 0.352 nan 8.190 nan 0.000 0.447 66 L N -0.471 120.648 121.223 -0.175 0.000 2.042 66 L HA -0.254 4.274 4.340 0.313 0.000 0.210 66 L C 2.573 179.343 176.870 -0.166 0.000 1.076 66 L CA 1.895 56.577 54.840 -0.264 0.000 0.749 66 L CB -0.571 41.253 42.059 -0.391 0.000 0.893 66 L HN 0.293 nan 8.230 nan 0.000 0.432 67 K N -0.285 120.009 120.400 -0.176 0.000 2.062 67 K HA -0.105 4.403 4.320 0.313 0.000 0.205 67 K C 2.117 178.604 176.600 -0.190 0.000 1.051 67 K CA 0.929 57.108 56.287 -0.180 0.000 0.941 67 K CB -0.161 32.212 32.500 -0.211 0.000 0.719 67 K HN 0.201 nan 8.250 nan 0.000 0.440 68 L N 0.971 122.049 121.223 -0.241 0.000 2.043 68 L HA -0.179 4.349 4.340 0.313 0.000 0.212 68 L C 2.158 178.973 176.870 -0.091 0.000 1.075 68 L CA 1.331 56.053 54.840 -0.196 0.000 0.752 68 L CB -0.377 41.574 42.059 -0.180 0.000 0.891 68 L HN 0.150 nan 8.230 nan 0.000 0.432 69 V N -3.979 115.903 119.914 -0.053 0.000 3.649 69 V HA 0.151 4.458 4.120 0.313 0.000 0.275 69 V C 0.893 176.978 176.094 -0.015 0.000 1.281 69 V CA 0.352 62.648 62.300 -0.007 0.000 1.143 69 V CB -0.616 31.237 31.823 0.049 0.000 0.892 69 V HN 0.674 nan 8.190 nan 0.000 0.441 70 N N 0.999 119.671 118.700 -0.046 0.000 2.725 70 N HA -0.207 4.721 4.740 0.313 0.000 0.251 70 N C 0.159 175.655 175.510 -0.024 0.000 1.031 70 N CA 0.811 53.836 53.050 -0.042 0.000 0.720 70 N CB -1.316 37.153 38.487 -0.031 0.000 0.930 70 N HN 1.166 nan 8.380 nan 0.000 0.543 71 A N 0.309 123.112 122.820 -0.029 0.000 2.540 71 A HA 0.231 4.738 4.320 0.313 0.000 0.239 71 A C 1.195 178.772 177.584 -0.012 0.000 1.061 71 A CA 0.752 52.788 52.037 -0.002 0.000 0.758 71 A CB 0.385 19.371 19.000 -0.024 0.000 0.991 71 A HN 0.564 nan 8.150 nan 0.000 0.502 72 K N 0.688 121.093 120.400 0.009 0.000 2.485 72 K HA 0.133 4.641 4.320 0.313 0.000 0.200 72 K C 0.404 177.008 176.600 0.007 0.000 1.352 72 K CA 0.247 56.532 56.287 -0.003 0.000 0.953 72 K CB 0.439 32.933 32.500 -0.010 0.000 1.387 72 K HN 0.626 nan 8.250 nan 0.000 0.512 73 K N 2.541 122.951 120.400 0.016 0.000 2.293 73 K HA 0.167 4.675 4.320 0.313 0.000 0.267 73 K C -0.983 175.727 176.600 0.183 0.000 1.010 73 K CA -0.197 56.097 56.287 0.011 0.000 0.875 73 K CB 1.417 33.821 32.500 -0.161 0.000 1.106 73 K HN 0.065 nan 8.250 nan 0.000 0.450 74 T N 1.190 115.914 114.554 0.283 0.000 2.887 74 T HA 0.597 5.135 4.350 0.313 0.000 0.292 74 T C -0.734 174.183 174.700 0.362 0.000 1.087 74 T CA -0.906 61.430 62.100 0.393 0.000 1.009 74 T CB 1.210 70.263 68.868 0.308 0.000 1.203 74 T HN 0.577 nan 8.240 nan 0.000 0.518 75 I N 0.468 121.105 120.570 0.110 0.000 2.582 75 I HA 0.642 4.999 4.170 0.313 0.000 0.292 75 I C -1.239 174.824 176.117 -0.090 0.000 1.066 75 I CA -0.732 60.475 61.300 -0.155 0.000 1.053 75 I CB 2.013 39.578 38.000 -0.725 0.000 1.241 75 I HN 0.988 nan 8.210 nan 0.000 0.421 76 E N 6.374 126.527 120.200 -0.079 0.000 2.224 76 E HA 0.517 5.054 4.350 0.313 0.000 0.265 76 E C -1.893 174.598 176.600 -0.180 0.000 0.878 76 E CA -0.700 55.676 56.400 -0.041 0.000 0.759 76 E CB 2.085 31.853 29.700 0.113 0.000 1.164 76 E HN 0.427 nan 8.360 nan 0.000 0.414 77 V N 3.864 123.601 119.914 -0.295 0.000 2.313 77 V HA 0.689 4.997 4.120 0.313 0.000 0.278 77 V C 0.280 176.166 176.094 -0.346 0.000 1.017 77 V CA 0.101 62.163 62.300 -0.398 0.000 0.823 77 V CB 0.801 32.260 31.823 -0.607 0.000 1.010 77 V HN 0.920 nan 8.190 nan 0.000 0.443 78 G N 3.533 112.193 108.800 -0.232 0.000 2.798 78 G HA2 -0.051 4.096 3.960 0.313 0.000 0.658 78 G HA3 -0.051 4.096 3.960 0.313 0.000 0.658 78 G C -0.268 174.649 174.900 0.029 0.000 1.148 78 G CA -0.228 44.796 45.100 -0.127 0.000 1.200 78 G HN 0.542 nan 8.290 nan 0.000 0.519 79 V N 3.598 123.588 119.914 0.126 0.000 2.922 79 V HA 0.380 4.687 4.120 0.313 0.000 0.242 79 V C 1.821 178.123 176.094 0.347 0.000 1.094 79 V CA 1.651 64.098 62.300 0.245 0.000 1.106 79 V CB -0.893 31.107 31.823 0.295 0.000 0.799 79 V HN 1.674 nan 8.190 nan 0.000 0.474 80 F N 1.750 121.785 119.950 0.142 0.000 2.216 80 F HA -0.481 4.232 4.527 0.310 0.000 0.313 80 F C 1.879 177.753 175.800 0.123 0.000 1.030 80 F CA 2.352 60.409 58.000 0.094 0.000 0.956 80 F CB -1.358 37.655 39.000 0.022 0.000 4.025 80 F HN 0.325 nan 8.300 nan 0.000 0.164 81 T N -0.556 113.648 114.554 -0.583 0.000 3.129 81 T HA 0.465 5.002 4.350 0.313 0.000 0.251 81 T C 1.428 176.104 174.700 -0.040 0.000 1.117 81 T CA 0.986 62.822 62.100 -0.440 0.000 1.034 81 T CB -0.254 68.195 68.868 -0.699 0.000 0.968 81 T HN 2.137 nan 8.240 nan 0.000 0.526 82 G N 0.128 109.007 108.800 0.132 0.000 2.168 82 G HA2 -0.301 3.847 3.960 0.313 0.000 0.197 82 G HA3 -0.301 3.847 3.960 0.313 0.000 0.197 82 G C 0.287 175.305 174.900 0.197 0.000 0.997 82 G CA 0.183 45.405 45.100 0.202 0.000 0.658 82 G HN 0.472 nan 8.290 nan 0.000 0.513 83 Y N 2.647 123.018 120.300 0.118 0.000 2.097 83 Y HA -0.143 4.586 4.550 0.298 0.000 0.282 83 Y C 2.975 178.942 175.900 0.111 0.000 1.152 83 Y CA 3.306 61.466 58.100 0.100 0.000 1.136 83 Y CB -0.243 38.279 38.460 0.103 0.000 0.975 83 Y HN 0.561 nan 8.280 nan 0.000 0.498 84 S N -0.280 115.618 115.700 0.330 0.000 2.402 84 S HA -0.188 4.470 4.470 0.313 0.000 0.229 84 S C 1.929 176.579 174.600 0.082 0.000 1.021 84 S CA 1.197 59.508 58.200 0.185 0.000 0.974 84 S CB -0.972 62.395 63.200 0.279 0.000 0.800 84 S HN 0.443 nan 8.310 nan 0.000 0.484 85 L N 1.019 122.328 121.223 0.142 0.000 2.027 85 L HA 0.158 4.686 4.340 0.313 0.000 0.206 85 L C 2.257 179.151 176.870 0.040 0.000 1.074 85 L CA 1.539 56.450 54.840 0.119 0.000 0.745 85 L CB -0.981 41.190 42.059 0.187 0.000 0.898 85 L HN 0.403 nan 8.230 nan 0.000 0.433 86 L N -0.848 120.376 121.223 0.001 0.000 2.056 86 L HA -0.143 4.385 4.340 0.313 0.000 0.207 86 L C 2.297 179.100 176.870 -0.111 0.000 1.078 86 L CA 1.669 56.479 54.840 -0.050 0.000 0.749 86 L CB -0.964 41.060 42.059 -0.058 0.000 0.901 86 L HN 0.394 nan 8.230 nan 0.000 0.433 87 L N -0.948 120.151 121.223 -0.207 0.000 2.042 87 L HA -0.215 4.313 4.340 0.313 0.000 0.210 87 L C 2.150 178.947 176.870 -0.122 0.000 1.076 87 L CA 2.532 57.250 54.840 -0.202 0.000 0.749 87 L CB -1.267 40.636 42.059 -0.260 0.000 0.893 87 L HN 0.366 nan 8.230 nan 0.000 0.432 88 T N 0.773 115.266 114.554 -0.101 0.000 2.737 88 T HA -0.088 4.449 4.350 0.313 0.000 0.265 88 T C 2.012 176.663 174.700 -0.080 0.000 1.038 88 T CA 1.463 63.501 62.100 -0.103 0.000 1.144 88 T CB -0.355 68.480 68.868 -0.055 0.000 0.866 88 T HN 0.560 nan 8.240 nan 0.000 0.434 89 A N 1.165 123.953 122.820 -0.054 0.000 1.933 89 A HA 0.029 4.536 4.320 0.313 0.000 0.218 89 A C 2.234 179.784 177.584 -0.057 0.000 1.175 89 A CA 1.163 53.165 52.037 -0.058 0.000 0.628 89 A CB -0.822 18.145 19.000 -0.055 0.000 0.814 89 A HN 0.490 nan 8.150 nan 0.000 0.444 90 L N -0.516 120.678 121.223 -0.047 0.000 2.291 90 L HA -0.081 4.447 4.340 0.313 0.000 0.214 90 L C 2.485 179.336 176.870 -0.032 0.000 1.120 90 L CA 1.043 55.870 54.840 -0.022 0.000 0.799 90 L CB -0.122 41.936 42.059 -0.002 0.000 0.925 90 L HN 0.309 nan 8.230 nan 0.000 0.446 91 S N -0.188 115.475 115.700 -0.062 0.000 2.421 91 S HA 0.142 4.799 4.470 0.313 0.000 0.224 91 S C 0.978 175.531 174.600 -0.077 0.000 1.035 91 S CA -0.005 58.149 58.200 -0.076 0.000 0.953 91 S CB 0.001 63.133 63.200 -0.114 0.000 0.810 91 S HN 0.339 nan 8.310 nan 0.000 0.497 92 I N 0.304 120.829 120.570 -0.076 0.000 2.834 92 I HA 0.448 4.806 4.170 0.313 0.000 0.305 92 I C -2.880 173.216 176.117 -0.036 0.000 1.008 92 I CA -2.652 58.610 61.300 -0.063 0.000 1.273 92 I CB 0.083 38.047 38.000 -0.061 0.000 1.432 92 I HN -0.153 nan 8.210 nan 0.000 0.557 93 P HA 0.025 nan 4.420 nan 0.000 0.271 93 P C 0.105 177.416 177.300 0.019 0.000 1.244 93 P CA -0.060 63.038 63.100 -0.004 0.000 0.793 93 P CB 0.426 32.123 31.700 -0.005 0.000 0.984 94 D N 0.463 120.891 120.400 0.046 0.000 2.158 94 D HA -0.182 4.645 4.640 0.313 0.000 0.197 94 D C 0.801 177.192 176.300 0.152 0.000 0.995 94 D CA 1.364 55.431 54.000 0.113 0.000 0.846 94 D CB -0.220 40.632 40.800 0.087 0.000 0.941 94 D HN 0.446 nan 8.370 nan 0.000 0.456 95 D N -0.627 119.819 120.400 0.077 0.000 2.319 95 D HA 0.071 4.899 4.640 0.313 0.000 0.230 95 D C 0.948 177.266 176.300 0.030 0.000 1.094 95 D CA -0.212 53.827 54.000 0.065 0.000 0.856 95 D CB -0.736 40.086 40.800 0.035 0.000 0.915 95 D HN 0.020 nan 8.370 nan 0.000 0.517 96 G N 0.349 109.155 108.800 0.009 0.000 2.491 96 G HA2 0.319 4.467 3.960 0.313 0.000 0.242 96 G HA3 0.319 4.467 3.960 0.313 0.000 0.242 96 G C -0.057 174.828 174.900 -0.025 0.000 1.266 96 G CA -0.388 44.703 45.100 -0.014 0.000 0.844 96 G HN -0.056 nan 8.290 nan 0.000 0.571 97 K N 1.199 121.593 120.400 -0.010 0.000 2.443 97 K HA 0.441 4.949 4.320 0.313 0.000 0.252 97 K C -0.796 175.829 176.600 0.042 0.000 0.933 97 K CA -0.493 55.794 56.287 -0.001 0.000 0.792 97 K CB 2.515 35.012 32.500 -0.004 0.000 1.185 97 K HN 0.395 nan 8.250 nan 0.000 0.425 98 I N 1.540 122.140 120.570 0.050 0.000 2.433 98 I HA 0.248 4.606 4.170 0.313 0.000 0.292 98 I C -0.093 176.082 176.117 0.097 0.000 1.001 98 I CA -0.678 60.679 61.300 0.095 0.000 1.119 98 I CB 2.176 40.217 38.000 0.068 0.000 1.289 98 I HN 0.317 nan 8.210 nan 0.000 0.438 99 T N 5.498 120.132 114.554 0.133 0.000 2.733 99 T HA 0.586 5.124 4.350 0.313 0.000 0.294 99 T C -0.113 174.564 174.700 -0.039 0.000 0.956 99 T CA -0.482 61.653 62.100 0.058 0.000 0.987 99 T CB 0.946 69.881 68.868 0.112 0.000 0.920 99 T HN 0.646 nan 8.240 nan 0.000 0.470 100 A N 4.655 127.426 122.820 -0.082 0.000 2.291 100 A HA 0.765 5.273 4.320 0.313 0.000 0.311 100 A C -0.402 176.974 177.584 -0.346 0.000 1.224 100 A CA -0.705 51.260 52.037 -0.121 0.000 0.821 100 A CB 0.364 19.369 19.000 0.008 0.000 1.172 100 A HN 0.868 nan 8.150 nan 0.000 0.494 101 I N 2.389 122.751 120.570 -0.346 0.000 2.406 101 I HA 0.484 4.841 4.170 0.313 0.000 0.290 101 I C -0.754 175.124 176.117 -0.399 0.000 0.999 101 I CA -0.275 60.757 61.300 -0.448 0.000 1.124 101 I CB 1.840 39.629 38.000 -0.352 0.000 1.289 101 I HN 0.627 nan 8.210 nan 0.000 0.441 102 D N 4.675 124.801 120.400 -0.458 0.000 2.706 102 D HA 0.164 4.992 4.640 0.313 0.000 0.225 102 D C -0.286 175.984 176.300 -0.049 0.000 1.241 102 D CA -0.411 53.465 54.000 -0.207 0.000 0.784 102 D CB 1.997 42.842 40.800 0.074 0.000 1.521 102 D HN 0.309 nan 8.370 nan 0.000 0.461 103 F N 0.497 120.455 119.950 0.013 0.000 2.765 103 F HA 0.345 5.064 4.527 0.319 0.000 0.302 103 F C 0.271 176.151 175.800 0.134 0.000 1.111 103 F CA -0.713 57.316 58.000 0.049 0.000 1.359 103 F CB -0.394 38.628 39.000 0.036 0.000 1.097 103 F HN 0.023 nan 8.300 nan 0.000 0.577 104 D N 1.481 122.244 120.400 0.605 0.000 2.477 104 D HA 0.170 4.998 4.640 0.313 0.000 0.239 104 D C 1.364 177.914 176.300 0.416 0.000 1.102 104 D CA -0.196 54.081 54.000 0.461 0.000 0.901 104 D CB 0.992 42.078 40.800 0.476 0.000 1.026 104 D HN 0.134 nan 8.370 nan 0.000 0.515 105 R N 2.941 123.651 120.500 0.349 0.000 2.115 105 R HA -0.041 4.486 4.340 0.313 0.000 0.226 105 R C 1.644 178.035 176.300 0.151 0.000 1.100 105 R CA 1.473 57.737 56.100 0.273 0.000 0.980 105 R CB -0.072 30.377 30.300 0.248 0.000 0.875 105 R HN 0.467 nan 8.270 nan 0.000 0.445 106 E N -0.361 119.927 120.200 0.146 0.000 2.077 106 E HA -0.205 4.333 4.350 0.313 0.000 0.193 106 E C 1.693 178.343 176.600 0.083 0.000 0.989 106 E CA 1.325 57.784 56.400 0.098 0.000 0.800 106 E CB -0.170 29.596 29.700 0.110 0.000 0.746 106 E HN 0.469 nan 8.360 nan 0.000 0.452 107 A N 0.393 123.289 122.820 0.127 0.000 1.902 107 A HA -0.212 4.296 4.320 0.313 0.000 0.217 107 A C 2.055 179.609 177.584 -0.050 0.000 1.181 107 A CA 1.495 53.534 52.037 0.003 0.000 0.623 107 A CB -0.964 18.058 19.000 0.037 0.000 0.818 107 A HN 0.567 nan 8.150 nan 0.000 0.443 108 Y N 1.003 121.229 120.300 -0.124 0.000 2.165 108 Y HA -0.209 4.527 4.550 0.310 0.000 0.286 108 Y C 2.068 177.837 175.900 -0.218 0.000 1.155 108 Y CA 2.127 60.079 58.100 -0.246 0.000 1.164 108 Y CB -0.504 37.572 38.460 -0.640 0.000 0.978 108 Y HN 0.494 nan 8.280 nan 0.000 0.513 109 E N -0.518 119.531 120.200 -0.252 0.000 2.333 109 E HA -0.167 4.370 4.350 0.313 0.000 0.198 109 E C 2.008 178.485 176.600 -0.204 0.000 1.007 109 E CA 0.661 56.888 56.400 -0.287 0.000 0.845 109 E CB -0.080 29.531 29.700 -0.149 0.000 0.766 109 E HN 0.431 nan 8.360 nan 0.000 0.507 110 I N 0.050 120.542 120.570 -0.131 0.000 2.202 110 I HA -0.132 4.225 4.170 0.313 0.000 0.242 110 I C 2.339 178.473 176.117 0.028 0.000 1.091 110 I CA 1.462 62.736 61.300 -0.042 0.000 1.368 110 I CB -1.248 36.728 38.000 -0.041 0.000 1.058 110 I HN 0.123 nan 8.210 nan 0.000 0.410 111 G N 0.032 108.809 108.800 -0.038 0.000 2.683 111 G HA2 -0.075 4.072 3.960 0.313 0.000 0.213 111 G HA3 -0.075 4.072 3.960 0.313 0.000 0.213 111 G C 1.647 176.525 174.900 -0.038 0.000 1.142 111 G CA -0.079 45.089 45.100 0.114 0.000 0.793 111 G HN 0.238 nan 8.290 nan 0.000 0.534 112 L N 1.742 122.745 121.223 -0.366 0.000 2.043 112 L HA 0.004 4.531 4.340 0.313 0.000 0.212 112 L C -0.089 176.584 176.870 -0.327 0.000 1.075 112 L CA 1.961 56.514 54.840 -0.478 0.000 0.752 112 L CB -0.929 40.709 42.059 -0.702 0.000 0.891 112 L HN 0.065 nan 8.230 nan 0.000 0.432 113 P HA -0.159 nan 4.420 nan 0.000 0.218 113 P C 1.425 178.406 177.300 -0.530 0.000 1.148 113 P CA 1.664 64.454 63.100 -0.517 0.000 0.822 113 P CB -0.131 31.130 31.700 -0.731 0.000 0.784 114 F N -1.590 118.291 119.950 -0.115 0.000 2.293 114 F HA 0.004 4.720 4.527 0.315 0.000 0.297 114 F C 2.264 177.951 175.800 -0.188 0.000 1.089 114 F CA 0.609 58.554 58.000 -0.092 0.000 1.377 114 F CB -1.051 37.946 39.000 -0.006 0.000 1.051 114 F HN -0.203 nan 8.300 nan 0.000 0.511 115 I N 0.126 120.683 120.570 -0.022 0.000 2.208 115 I HA -0.295 4.063 4.170 0.313 0.000 0.245 115 I C 2.462 178.479 176.117 -0.165 0.000 1.097 115 I CA 1.409 62.655 61.300 -0.089 0.000 1.363 115 I CB -0.373 37.591 38.000 -0.061 0.000 1.051 115 I HN 0.083 nan 8.210 nan 0.000 0.413 116 R N 0.767 121.157 120.500 -0.184 0.000 2.066 116 R HA -0.131 4.396 4.340 0.313 0.000 0.232 116 R C 2.289 178.449 176.300 -0.234 0.000 1.131 116 R CA 1.229 57.223 56.100 -0.176 0.000 0.955 116 R CB -0.238 29.961 30.300 -0.168 0.000 0.851 116 R HN 0.296 nan 8.270 nan 0.000 0.432 117 K N 0.281 120.500 120.400 -0.301 0.000 2.209 117 K HA -0.071 4.437 4.320 0.313 0.000 0.204 117 K C 1.884 177.988 176.600 -0.827 0.000 1.048 117 K CA 1.242 57.303 56.287 -0.376 0.000 0.940 117 K CB -0.017 32.349 32.500 -0.222 0.000 0.729 117 K HN 0.155 nan 8.250 nan 0.000 0.451 118 A N 0.421 122.606 122.820 -1.058 0.000 2.206 118 A HA 0.121 4.629 4.320 0.313 0.000 0.211 118 A C 1.413 178.749 177.584 -0.414 0.000 1.158 118 A CA 0.902 52.199 52.037 -1.234 0.000 0.761 118 A CB -0.365 18.196 19.000 -0.730 0.000 0.801 118 A HN 0.406 nan 8.150 nan 0.000 0.473 119 G N -1.318 107.325 108.800 -0.261 0.000 2.147 119 G HA2 -0.199 3.949 3.960 0.313 0.000 0.244 119 G HA3 -0.199 3.949 3.960 0.313 0.000 0.244 119 G C 0.715 175.650 174.900 0.059 0.000 1.005 119 G CA 0.865 45.925 45.100 -0.067 0.000 0.713 119 G HN 1.703 nan 8.290 nan 0.000 0.515 120 V N -3.315 116.588 119.914 -0.018 0.000 3.253 120 V HA 0.509 4.816 4.120 0.313 0.000 0.320 120 V C 1.502 177.524 176.094 -0.120 0.000 1.442 120 V CA 1.275 63.535 62.300 -0.067 0.000 1.097 120 V CB 0.670 32.432 31.823 -0.101 0.000 1.008 120 V HN 0.346 nan 8.190 nan 0.000 0.463 121 E N 1.954 122.143 120.200 -0.018 0.000 2.160 121 E HA -0.307 4.230 4.350 0.313 0.000 0.195 121 E C 2.092 178.697 176.600 0.008 0.000 0.991 121 E CA 1.865 58.266 56.400 0.002 0.000 0.810 121 E CB -0.231 29.477 29.700 0.014 0.000 0.742 121 E HN 0.981 nan 8.360 nan 0.000 0.466 122 H N 0.122 119.195 119.070 0.004 0.000 2.489 122 H HA -0.064 4.681 4.556 0.315 0.000 0.295 122 H C 1.236 176.577 175.328 0.022 0.000 1.082 122 H CA 1.101 57.156 56.048 0.011 0.000 1.295 122 H CB -0.109 29.653 29.762 -0.001 0.000 1.380 122 H HN 0.120 nan 8.280 nan 0.000 0.548 123 K N 0.558 120.675 120.400 -0.471 0.000 2.418 123 K HA 0.229 4.737 4.320 0.313 0.000 0.195 123 K C 0.358 176.906 176.600 -0.087 0.000 1.035 123 K CA 0.198 56.305 56.287 -0.300 0.000 1.003 123 K CB 0.675 32.969 32.500 -0.344 0.000 0.793 123 K HN 0.261 nan 8.250 nan 0.000 0.494 124 I N 1.633 122.187 120.570 -0.027 0.000 2.378 124 I HA 0.082 4.439 4.170 0.313 0.000 0.291 124 I C -0.559 175.606 176.117 0.081 0.000 0.992 124 I CA -0.945 60.385 61.300 0.049 0.000 1.154 124 I CB 1.378 39.441 38.000 0.105 0.000 1.315 124 I HN -0.095 nan 8.210 nan 0.000 0.448 125 N N 6.676 125.418 118.700 0.070 0.000 2.546 125 N HA 0.229 5.156 4.740 0.313 0.000 0.238 125 N C -1.196 174.345 175.510 0.051 0.000 0.984 125 N CA -0.369 52.721 53.050 0.068 0.000 0.935 125 N CB 0.486 38.998 38.487 0.041 0.000 1.122 125 N HN 0.356 nan 8.380 nan 0.000 0.510 126 F N 4.778 124.673 119.950 -0.093 0.000 2.424 126 F HA 0.482 5.194 4.527 0.309 0.000 0.356 126 F C -0.285 175.435 175.800 -0.133 0.000 1.110 126 F CA -0.682 57.185 58.000 -0.222 0.000 1.161 126 F CB 0.411 39.125 39.000 -0.477 0.000 1.115 126 F HN 0.361 nan 8.300 nan 0.000 0.507 127 I N 6.360 126.509 120.570 -0.702 0.000 2.359 127 I HA 0.164 4.521 4.170 0.313 0.000 0.284 127 I C -0.292 175.412 176.117 -0.689 0.000 1.018 127 I CA -0.535 60.479 61.300 -0.477 0.000 1.173 127 I CB 1.288 39.112 38.000 -0.293 0.000 1.326 127 I HN 0.575 nan 8.210 nan 0.000 0.462 128 E N 6.094 126.061 120.200 -0.388 0.000 2.003 128 E HA 0.348 4.885 4.350 0.313 0.000 0.279 128 E C -0.756 175.805 176.600 -0.066 0.000 1.132 128 E CA 0.050 56.344 56.400 -0.177 0.000 0.888 128 E CB 0.763 30.546 29.700 0.139 0.000 1.056 128 E HN 0.593 nan 8.360 nan 0.000 0.399 129 S N 3.638 119.303 115.700 -0.058 0.000 2.578 129 S HA 0.068 4.726 4.470 0.313 0.000 0.272 129 S C -1.456 173.174 174.600 0.050 0.000 1.145 129 S CA -0.954 57.247 58.200 0.000 0.000 0.835 129 S CB 1.191 64.352 63.200 -0.066 0.000 1.104 129 S HN 0.690 nan 8.310 nan 0.000 0.458 130 D N 2.008 122.477 120.400 0.115 0.000 2.488 130 D HA 0.431 5.258 4.640 0.313 0.000 0.238 130 D C 1.285 177.577 176.300 -0.012 0.000 1.138 130 D CA 0.757 54.827 54.000 0.116 0.000 0.873 130 D CB 1.040 41.924 40.800 0.140 0.000 1.183 130 D HN 0.665 nan 8.370 nan 0.000 0.458 131 A N 3.877 126.654 122.820 -0.072 0.000 1.898 131 A HA -0.176 4.331 4.320 0.313 0.000 0.216 131 A C 2.006 179.570 177.584 -0.032 0.000 1.181 131 A CA 1.360 53.303 52.037 -0.157 0.000 0.620 131 A CB -0.578 18.209 19.000 -0.356 0.000 0.819 131 A HN 0.738 nan 8.150 nan 0.000 0.442 132 M N -0.184 119.495 119.600 0.131 0.000 2.117 132 M HA -0.043 4.625 4.480 0.313 0.000 0.262 132 M C 1.908 178.235 176.300 0.046 0.000 1.065 132 M CA 1.397 56.782 55.300 0.141 0.000 1.114 132 M CB -0.564 32.116 32.600 0.132 0.000 1.361 132 M HN 0.403 nan 8.290 nan 0.000 0.408 133 L N -0.996 120.246 121.223 0.031 0.000 2.012 133 L HA -0.214 4.313 4.340 0.313 0.000 0.210 133 L C 2.518 179.380 176.870 -0.014 0.000 1.073 133 L CA 1.342 56.188 54.840 0.011 0.000 0.748 133 L CB -1.164 40.906 42.059 0.018 0.000 0.891 133 L HN 0.391 nan 8.230 nan 0.000 0.431 134 A N 0.117 122.912 122.820 -0.041 0.000 1.877 134 A HA -0.165 4.342 4.320 0.313 0.000 0.216 134 A C 2.244 179.784 177.584 -0.073 0.000 1.186 134 A CA 1.443 53.437 52.037 -0.072 0.000 0.620 134 A CB -0.691 18.233 19.000 -0.127 0.000 0.822 134 A HN 0.350 nan 8.150 nan 0.000 0.443 135 L N -0.577 120.597 121.223 -0.081 0.000 2.056 135 L HA -0.176 4.352 4.340 0.313 0.000 0.207 135 L C 2.073 178.922 176.870 -0.036 0.000 1.078 135 L CA 1.436 56.228 54.840 -0.080 0.000 0.749 135 L CB -0.640 41.371 42.059 -0.080 0.000 0.901 135 L HN 0.299 nan 8.230 nan 0.000 0.433 136 D N -0.350 120.041 120.400 -0.014 0.000 2.144 136 D HA -0.181 4.647 4.640 0.313 0.000 0.200 136 D C 1.867 178.164 176.300 -0.005 0.000 0.978 136 D CA 1.139 55.136 54.000 -0.005 0.000 0.833 136 D CB -0.265 40.538 40.800 0.004 0.000 0.961 136 D HN 0.287 nan 8.370 nan 0.000 0.470 137 N N 0.300 118.995 118.700 -0.009 0.000 2.120 137 N HA -0.099 4.829 4.740 0.313 0.000 0.188 137 N C 1.887 177.396 175.510 -0.001 0.000 1.024 137 N CA 0.728 53.774 53.050 -0.006 0.000 0.852 137 N CB -0.146 38.335 38.487 -0.011 0.000 1.003 137 N HN 0.063 nan 8.380 nan 0.000 0.424 138 L N 0.040 121.260 121.223 -0.004 0.000 2.131 138 L HA -0.120 4.408 4.340 0.313 0.000 0.210 138 L C 1.826 178.713 176.870 0.027 0.000 1.092 138 L CA 0.750 55.601 54.840 0.018 0.000 0.759 138 L CB -0.324 41.748 42.059 0.023 0.000 0.903 138 L HN 0.300 nan 8.230 nan 0.000 0.435 139 L N -0.741 120.491 121.223 0.014 0.000 2.610 139 L HA -0.049 4.478 4.340 0.313 0.000 0.232 139 L C 0.839 177.716 176.870 0.012 0.000 1.149 139 L CA 0.010 54.859 54.840 0.015 0.000 0.872 139 L CB -0.206 41.856 42.059 0.005 0.000 0.992 139 L HN 0.270 nan 8.230 nan 0.000 0.447 140 Q N 0.731 120.537 119.800 0.010 0.000 2.304 140 Q HA 0.400 4.928 4.340 0.313 0.000 0.260 140 Q C 0.698 176.703 176.000 0.010 0.000 0.965 140 Q CA 0.766 56.574 55.803 0.008 0.000 0.898 140 Q CB 1.291 30.032 28.738 0.006 0.000 1.196 140 Q HN 0.325 nan 8.270 nan 0.000 0.402 141 G N 2.471 111.276 108.800 0.008 0.000 2.681 141 G HA2 -0.227 3.921 3.960 0.313 0.000 0.220 141 G HA3 -0.227 3.921 3.960 0.313 0.000 0.220 141 G C 0.067 174.971 174.900 0.008 0.000 1.353 141 G CA -0.367 44.737 45.100 0.007 0.000 0.872 141 G HN 0.538 nan 8.290 nan 0.000 0.557 142 Q N -0.201 119.602 119.800 0.004 0.000 2.246 142 Q HA 0.122 4.650 4.340 0.313 0.000 0.222 142 Q C 2.226 178.224 176.000 -0.004 0.000 0.851 142 Q CA 1.141 56.945 55.803 0.002 0.000 0.945 142 Q CB 0.782 29.520 28.738 -0.001 0.000 1.122 142 Q HN 0.948 nan 8.270 nan 0.000 0.508 143 E N -0.246 119.950 120.200 -0.006 0.000 2.358 143 E HA 0.021 4.558 4.350 0.313 0.000 0.195 143 E C 1.040 177.619 176.600 -0.034 0.000 1.010 143 E CA 0.973 57.360 56.400 -0.022 0.000 0.856 143 E CB 0.309 29.996 29.700 -0.022 0.000 0.795 143 E HN -0.052 nan 8.360 nan 0.000 0.504 144 S N 0.273 115.978 115.700 0.008 0.000 2.591 144 S HA -0.016 4.642 4.470 0.313 0.000 0.235 144 S C 0.467 175.123 174.600 0.094 0.000 1.074 144 S CA -0.268 57.969 58.200 0.061 0.000 0.925 144 S CB 0.135 63.427 63.200 0.154 0.000 0.818 144 S HN 0.334 nan 8.310 nan 0.000 0.535 145 E N 1.250 121.490 120.200 0.065 0.000 2.529 145 E HA 0.240 4.778 4.350 0.313 0.000 0.259 145 E C 0.880 177.509 176.600 0.048 0.000 0.966 145 E CA 0.689 57.125 56.400 0.060 0.000 0.937 145 E CB -0.039 29.680 29.700 0.032 0.000 0.923 145 E HN 0.464 nan 8.360 nan 0.000 0.468 146 G N 3.172 112.010 108.800 0.064 0.000 2.187 146 G HA2 -0.361 3.787 3.960 0.313 0.000 0.261 146 G HA3 -0.361 3.787 3.960 0.313 0.000 0.261 146 G C 0.697 175.616 174.900 0.032 0.000 1.000 146 G CA 0.938 46.067 45.100 0.048 0.000 0.718 146 G HN 0.748 nan 8.290 nan 0.000 0.519 147 S N -1.856 113.856 115.700 0.020 0.000 2.502 147 S HA 0.400 5.058 4.470 0.313 0.000 0.215 147 S C 0.716 175.213 174.600 -0.171 0.000 1.009 147 S CA -0.149 57.985 58.200 -0.109 0.000 0.908 147 S CB 0.327 63.389 63.200 -0.230 0.000 0.801 147 S HN 0.395 nan 8.310 nan 0.000 0.505 148 Y N 2.430 122.732 120.300 0.004 0.000 2.310 148 Y HA 0.411 5.150 4.550 0.315 0.000 0.326 148 Y C 0.949 176.872 175.900 0.038 0.000 1.151 148 Y CA -0.674 57.436 58.100 0.017 0.000 1.195 148 Y CB 0.891 39.350 38.460 -0.002 0.000 1.210 148 Y HN 0.077 nan 8.280 nan 0.000 0.483 149 D N 1.700 122.224 120.400 0.207 0.000 2.249 149 D HA -0.034 4.793 4.640 0.313 0.000 0.205 149 D C -0.530 175.938 176.300 0.280 0.000 0.962 149 D CA 1.236 55.349 54.000 0.188 0.000 0.860 149 D CB 0.370 41.255 40.800 0.143 0.000 0.955 149 D HN 0.326 nan 8.370 nan 0.000 0.505 150 F N -0.334 119.681 119.950 0.108 0.000 2.635 150 F HA 0.491 5.187 4.527 0.282 0.000 0.314 150 F C -0.978 174.841 175.800 0.031 0.000 1.119 150 F CA -0.708 57.333 58.000 0.068 0.000 1.000 150 F CB 1.918 40.958 39.000 0.066 0.000 1.278 150 F HN -0.168 nan 8.300 nan 0.000 0.446 151 G N 3.660 112.101 108.800 -0.597 0.000 2.591 151 G HA2 0.568 4.716 3.960 0.313 0.000 0.306 151 G HA3 0.568 4.716 3.960 0.313 0.000 0.306 151 G C -2.573 171.908 174.900 -0.699 0.000 1.334 151 G CA -0.617 44.188 45.100 -0.493 0.000 0.981 151 G HN 0.517 nan 8.290 nan 0.000 0.491 152 F N 3.040 122.657 119.950 -0.554 0.000 2.460 152 F HA 0.582 5.206 4.527 0.162 0.000 0.341 152 F C -0.605 174.910 175.800 -0.475 0.000 1.130 152 F CA -1.414 56.291 58.000 -0.492 0.000 0.962 152 F CB 2.062 40.974 39.000 -0.147 0.000 1.171 152 F HN 0.274 nan 8.300 nan 0.000 0.436 153 V N 5.919 125.267 119.914 -0.943 0.000 2.333 153 V HA 0.297 4.605 4.120 0.313 0.000 0.274 153 V C -0.558 174.914 176.094 -1.036 0.000 1.028 153 V CA -0.270 61.451 62.300 -0.964 0.000 0.851 153 V CB 1.224 32.440 31.823 -1.012 0.000 1.000 153 V HN 0.695 nan 8.190 nan 0.000 0.456 154 D N 3.306 123.256 120.400 -0.750 0.000 2.914 154 D HA 0.497 5.325 4.640 0.313 0.000 0.349 154 D C 0.358 176.589 176.300 -0.115 0.000 1.540 154 D CA 0.394 54.134 54.000 -0.434 0.000 0.778 154 D CB 0.823 41.184 40.800 -0.731 0.000 1.213 154 D HN 0.557 nan 8.370 nan 0.000 0.451 155 A N -0.071 122.749 122.820 0.001 0.000 3.774 155 A HA 0.454 4.961 4.320 0.313 0.000 0.171 155 A C -0.220 177.453 177.584 0.148 0.000 1.655 155 A CA -0.276 51.762 52.037 0.003 0.000 1.543 155 A CB -0.089 18.819 19.000 -0.154 0.000 1.659 155 A HN 0.267 nan 8.150 nan 0.000 0.636 156 D N 0.360 120.851 120.400 0.152 0.000 2.339 156 D HA 0.144 4.972 4.640 0.313 0.000 0.256 156 D C 0.131 176.419 176.300 -0.021 0.000 1.214 156 D CA -0.420 53.611 54.000 0.052 0.000 0.877 156 D CB 1.035 41.861 40.800 0.042 0.000 1.111 156 D HN 0.263 nan 8.370 nan 0.000 0.478 157 K N 2.764 122.956 120.400 -0.346 0.000 2.103 157 K HA -0.070 4.438 4.320 0.313 0.000 0.207 157 K C -0.824 175.469 176.600 -0.512 0.000 1.048 157 K CA 0.785 56.587 56.287 -0.808 0.000 0.930 157 K CB -1.605 30.328 32.500 -0.945 0.000 0.716 157 K HN 0.404 nan 8.250 nan 0.000 0.444 158 P HA -0.067 nan 4.420 nan 0.000 0.225 158 P C 0.350 177.517 177.300 -0.222 0.000 1.148 158 P CA 1.142 64.091 63.100 -0.250 0.000 0.779 158 P CB -0.118 31.470 31.700 -0.188 0.000 0.780 159 N N -2.700 115.859 118.700 -0.235 0.000 2.280 159 N HA 0.009 4.937 4.740 0.313 0.000 0.192 159 N C 0.887 176.091 175.510 -0.510 0.000 1.109 159 N CA -0.222 52.550 53.050 -0.464 0.000 0.855 159 N CB -0.112 37.938 38.487 -0.729 0.000 0.974 159 N HN -0.014 nan 8.380 nan 0.000 0.482 160 Y N 1.315 121.434 120.300 -0.302 0.000 2.151 160 Y HA -0.174 4.549 4.550 0.289 0.000 0.284 160 Y C 1.934 177.759 175.900 -0.124 0.000 1.166 160 Y CA 0.746 58.798 58.100 -0.080 0.000 1.163 160 Y CB -0.375 38.036 38.460 -0.081 0.000 0.974 160 Y HN 0.135 nan 8.280 nan 0.000 0.511 161 I N -0.375 120.171 120.570 -0.040 0.000 2.226 161 I HA -0.330 4.028 4.170 0.313 0.000 0.245 161 I C 2.310 178.410 176.117 -0.029 0.000 1.100 161 I CA 1.414 62.677 61.300 -0.062 0.000 1.374 161 I CB -0.330 37.612 38.000 -0.096 0.000 1.057 161 I HN 0.137 nan 8.210 nan 0.000 0.413 162 K N -0.076 120.243 120.400 -0.135 0.000 2.097 162 K HA -0.187 4.320 4.320 0.313 0.000 0.206 162 K C 2.164 178.746 176.600 -0.030 0.000 1.049 162 K CA 1.454 57.662 56.287 -0.131 0.000 0.933 162 K CB -0.210 32.153 32.500 -0.229 0.000 0.717 162 K HN 0.208 nan 8.250 nan 0.000 0.442 163 Y N 0.195 120.512 120.300 0.028 0.000 2.181 163 Y HA -0.212 4.522 4.550 0.307 0.000 0.288 163 Y C 2.410 178.334 175.900 0.040 0.000 1.146 163 Y CA 1.268 59.367 58.100 -0.001 0.000 1.164 163 Y CB -1.174 37.267 38.460 -0.033 0.000 0.982 163 Y HN 0.265 nan 8.280 nan 0.000 0.515 164 H N 0.351 119.516 119.070 0.159 0.000 2.353 164 H HA -0.191 4.553 4.556 0.313 0.000 0.298 164 H C 2.230 177.581 175.328 0.038 0.000 1.103 164 H CA 2.177 58.295 56.048 0.117 0.000 1.293 164 H CB -0.135 29.616 29.762 -0.019 0.000 1.372 164 H HN 0.469 nan 8.280 nan 0.000 0.501 165 E N -0.422 119.763 120.200 -0.024 0.000 2.085 165 E HA -0.233 4.305 4.350 0.313 0.000 0.194 165 E C 2.175 178.719 176.600 -0.093 0.000 0.994 165 E CA 1.095 57.438 56.400 -0.096 0.000 0.801 165 E CB 0.086 29.765 29.700 -0.035 0.000 0.743 165 E HN 0.345 nan 8.360 nan 0.000 0.453 166 R N 0.032 120.510 120.500 -0.037 0.000 2.062 166 R HA 0.013 4.541 4.340 0.313 0.000 0.229 166 R C 2.325 178.573 176.300 -0.086 0.000 1.128 166 R CA 0.665 56.739 56.100 -0.042 0.000 0.960 166 R CB -0.444 29.852 30.300 -0.007 0.000 0.855 166 R HN 0.204 nan 8.270 nan 0.000 0.432 167 L N 0.095 121.257 121.223 -0.101 0.000 2.127 167 L HA -0.102 4.426 4.340 0.313 0.000 0.211 167 L C 1.794 178.577 176.870 -0.145 0.000 1.089 167 L CA 1.517 56.270 54.840 -0.146 0.000 0.757 167 L CB -0.644 41.325 42.059 -0.149 0.000 0.899 167 L HN 0.304 nan 8.230 nan 0.000 0.434 168 M N -0.934 118.544 119.600 -0.203 0.000 2.630 168 M HA -0.111 4.556 4.480 0.313 0.000 0.254 168 M C 1.780 178.010 176.300 -0.117 0.000 1.092 168 M CA 1.074 56.249 55.300 -0.209 0.000 1.087 168 M CB -0.486 31.896 32.600 -0.363 0.000 1.453 168 M HN 0.227 nan 8.290 nan 0.000 0.509 169 K N -0.467 119.883 120.400 -0.084 0.000 2.287 169 K HA 0.173 4.681 4.320 0.313 0.000 0.199 169 K C 1.921 178.522 176.600 0.001 0.000 1.061 169 K CA 0.327 56.593 56.287 -0.035 0.000 0.976 169 K CB 0.353 32.836 32.500 -0.029 0.000 0.898 169 K HN 0.183 nan 8.250 nan 0.000 0.492 170 L N 1.140 122.359 121.223 -0.007 0.000 2.072 170 L HA -0.022 4.505 4.340 0.313 0.000 0.205 170 L C 0.748 177.711 176.870 0.154 0.000 1.079 170 L CA 0.515 55.398 54.840 0.071 0.000 0.752 170 L CB -0.003 42.018 42.059 -0.064 0.000 0.906 170 L HN -0.099 nan 8.230 nan 0.000 0.436 171 V N 1.485 121.431 119.914 0.053 0.000 2.583 171 V HA 0.046 4.354 4.120 0.313 0.000 0.287 171 V C 0.423 176.553 176.094 0.061 0.000 1.051 171 V CA -0.779 61.569 62.300 0.082 0.000 1.010 171 V CB 1.094 32.917 31.823 0.001 0.000 0.988 171 V HN 0.287 nan 8.190 nan 0.000 0.478 172 K N 3.626 124.072 120.400 0.077 0.000 2.276 172 K HA 0.335 4.842 4.320 0.313 0.000 0.259 172 K C -0.474 176.154 176.600 0.046 0.000 1.001 172 K CA -0.693 55.627 56.287 0.054 0.000 0.927 172 K CB 0.446 32.976 32.500 0.050 0.000 0.969 172 K HN 0.280 nan 8.250 nan 0.000 0.490 173 V N 1.982 121.923 119.914 0.045 0.000 2.557 173 V HA 0.103 4.411 4.120 0.313 0.000 0.301 173 V C 1.534 177.662 176.094 0.056 0.000 1.026 173 V CA 1.565 63.896 62.300 0.052 0.000 1.137 173 V CB -0.155 31.707 31.823 0.065 0.000 0.917 173 V HN 1.139 nan 8.190 nan 0.000 0.484 174 G N 3.563 112.399 108.800 0.061 0.000 2.217 174 G HA2 -0.163 3.984 3.960 0.313 0.000 0.246 174 G HA3 -0.163 3.984 3.960 0.313 0.000 0.246 174 G C 0.600 175.547 174.900 0.078 0.000 0.990 174 G CA 0.065 45.206 45.100 0.067 0.000 0.627 174 G HN 1.345 nan 8.290 nan 0.000 0.522 175 G N -0.421 108.425 108.800 0.077 0.000 2.616 175 G HA2 0.547 4.695 3.960 0.313 0.000 0.268 175 G HA3 0.547 4.695 3.960 0.313 0.000 0.268 175 G C -0.091 174.867 174.900 0.097 0.000 1.213 175 G CA -0.219 44.941 45.100 0.099 0.000 0.926 175 G HN 0.453 nan 8.290 nan 0.000 0.523 176 I N 0.017 120.656 120.570 0.116 0.000 2.474 176 I HA 0.379 4.737 4.170 0.313 0.000 0.294 176 I C -0.309 175.709 176.117 -0.165 0.000 1.005 176 I CA -0.807 60.544 61.300 0.087 0.000 1.113 176 I CB 1.403 39.585 38.000 0.303 0.000 1.289 176 I HN 0.049 nan 8.210 nan 0.000 0.436 177 V N 4.554 124.360 119.914 -0.181 0.000 2.487 177 V HA 0.800 5.107 4.120 0.313 0.000 0.298 177 V C 0.122 175.944 176.094 -0.454 0.000 1.028 177 V CA -0.698 61.361 62.300 -0.401 0.000 0.860 177 V CB 1.675 33.352 31.823 -0.243 0.000 0.991 177 V HN 0.882 nan 8.190 nan 0.000 0.427 178 A N 4.171 126.558 122.820 -0.721 0.000 2.342 178 A HA 0.885 5.393 4.320 0.313 0.000 0.323 178 A C -1.514 175.669 177.584 -0.668 0.000 1.125 178 A CA -0.470 51.175 52.037 -0.654 0.000 0.785 178 A CB 0.927 19.388 19.000 -0.899 0.000 1.221 178 A HN 0.738 nan 8.150 nan 0.000 0.463 179 Y N 0.985 121.135 120.300 -0.250 0.000 2.335 179 Y HA 0.432 5.157 4.550 0.292 0.000 0.338 179 Y C 0.163 176.042 175.900 -0.035 0.000 0.977 179 Y CA -0.414 57.529 58.100 -0.261 0.000 1.114 179 Y CB 1.755 40.084 38.460 -0.218 0.000 1.182 179 Y HN 0.777 nan 8.280 nan 0.000 0.463 180 D N 1.051 121.498 120.400 0.078 0.000 2.294 180 D HA 0.257 5.084 4.640 0.313 0.000 0.250 180 D C -0.294 176.209 176.300 0.338 0.000 1.058 180 D CA -0.104 54.042 54.000 0.243 0.000 0.950 180 D CB 0.592 41.510 40.800 0.197 0.000 1.158 180 D HN 0.662 nan 8.370 nan 0.000 0.453 181 N N -0.421 118.466 118.700 0.312 0.000 2.818 181 N HA -0.190 4.738 4.740 0.313 0.000 0.250 181 N C 0.165 175.865 175.510 0.316 0.000 1.108 181 N CA 0.984 54.237 53.050 0.339 0.000 0.745 181 N CB -1.463 37.264 38.487 0.398 0.000 1.104 181 N HN 0.461 nan 8.380 nan 0.000 0.557 182 T N -2.770 111.961 114.554 0.296 0.000 3.194 182 T HA 0.187 4.725 4.350 0.313 0.000 0.251 182 T C 1.011 175.915 174.700 0.340 0.000 1.132 182 T CA 0.330 62.586 62.100 0.260 0.000 1.028 182 T CB 0.119 69.094 68.868 0.177 0.000 0.976 182 T HN 0.369 nan 8.240 nan 0.000 0.535 183 L N -1.088 120.315 121.223 0.299 0.000 2.858 183 L HA 0.371 4.899 4.340 0.313 0.000 0.251 183 L C 0.550 177.559 176.870 0.232 0.000 1.149 183 L CA -0.776 54.198 54.840 0.224 0.000 0.955 183 L CB -0.020 42.116 42.059 0.128 0.000 1.289 183 L HN 0.443 nan 8.230 nan 0.000 0.542 184 W N 2.665 123.982 121.300 0.029 0.000 7.300 184 W HA -0.287 4.544 4.660 0.286 0.000 0.426 184 W C 0.947 177.454 176.519 -0.021 0.000 1.742 184 W CA 0.671 58.011 57.345 -0.008 0.000 1.175 184 W CB -0.739 28.693 29.460 -0.047 0.000 2.959 184 W HN 0.528 nan 8.180 nan 0.000 1.559 185 G N 1.062 109.714 108.800 -0.247 0.000 2.155 185 G HA2 -0.069 4.079 3.960 0.313 0.000 0.257 185 G HA3 -0.069 4.079 3.960 0.313 0.000 0.257 185 G C 1.190 176.003 174.900 -0.144 0.000 0.983 185 G CA 0.980 45.904 45.100 -0.294 0.000 0.676 185 G HN 2.019 nan 8.290 nan 0.000 0.528 186 G N -1.675 107.092 108.800 -0.055 0.000 2.205 186 G HA2 -0.150 3.997 3.960 0.313 0.000 0.261 186 G HA3 -0.150 3.997 3.960 0.313 0.000 0.261 186 G C 1.814 176.708 174.900 -0.010 0.000 0.980 186 G CA 1.884 46.969 45.100 -0.025 0.000 0.632 186 G HN 2.258 nan 8.290 nan 0.000 0.533 187 T N -0.768 113.778 114.554 -0.013 0.000 2.962 187 T HA 0.035 4.573 4.350 0.313 0.000 0.270 187 T C 2.600 177.329 174.700 0.048 0.000 1.088 187 T CA 2.417 64.521 62.100 0.007 0.000 1.127 187 T CB -0.482 68.392 68.868 0.010 0.000 0.883 187 T HN 1.457 nan 8.240 nan 0.000 0.493 188 V N -0.460 119.504 119.914 0.084 0.000 2.720 188 V HA 0.270 4.577 4.120 0.313 0.000 0.256 188 V C 2.633 178.750 176.094 0.039 0.000 1.082 188 V CA 1.116 63.458 62.300 0.071 0.000 1.101 188 V CB -1.490 30.392 31.823 0.098 0.000 0.693 188 V HN 0.579 nan 8.190 nan 0.000 0.479 189 A N -0.998 121.838 122.820 0.027 0.000 2.220 189 A HA 0.280 4.787 4.320 0.313 0.000 0.211 189 A C 1.288 178.873 177.584 0.003 0.000 1.176 189 A CA -0.037 52.007 52.037 0.012 0.000 0.834 189 A CB -0.164 18.838 19.000 0.004 0.000 0.868 189 A HN 0.670 nan 8.150 nan 0.000 0.488 190 Q N 0.523 120.323 119.800 0.001 0.000 2.227 190 Q HA 0.362 4.889 4.340 0.313 0.000 0.245 190 Q C -2.523 173.474 176.000 -0.006 0.000 0.926 190 Q CA -2.246 53.553 55.803 -0.006 0.000 0.895 190 Q CB 0.608 29.338 28.738 -0.014 0.000 1.230 190 Q HN 0.118 nan 8.270 nan 0.000 0.450 191 P HA -0.111 nan 4.420 nan 0.000 0.266 191 P C -0.006 177.288 177.300 -0.010 0.000 1.195 191 P CA 0.313 63.408 63.100 -0.008 0.000 0.768 191 P CB 0.573 32.269 31.700 -0.008 0.000 0.838 192 E N 1.955 122.150 120.200 -0.009 0.000 2.160 192 E HA -0.201 4.336 4.350 0.313 0.000 0.195 192 E C 1.483 178.075 176.600 -0.013 0.000 0.991 192 E CA 1.562 57.955 56.400 -0.011 0.000 0.810 192 E CB -0.022 29.671 29.700 -0.012 0.000 0.742 192 E HN 0.525 nan 8.360 nan 0.000 0.466 193 S N 0.007 115.701 115.700 -0.010 0.000 2.447 193 S HA -0.123 4.534 4.470 0.313 0.000 0.233 193 S C 1.480 176.074 174.600 -0.010 0.000 1.006 193 S CA 0.936 59.131 58.200 -0.008 0.000 0.957 193 S CB -0.123 63.073 63.200 -0.006 0.000 0.773 193 S HN 0.296 nan 8.310 nan 0.000 0.507 194 E N 0.634 120.826 120.200 -0.013 0.000 2.481 194 E HA 0.140 4.677 4.350 0.313 0.000 0.195 194 E C -0.514 176.070 176.600 -0.026 0.000 1.047 194 E CA 0.005 56.395 56.400 -0.016 0.000 0.867 194 E CB 0.318 30.008 29.700 -0.017 0.000 0.858 194 E HN 0.354 nan 8.360 nan 0.000 0.513 195 V N 3.334 123.228 119.914 -0.033 0.000 2.407 195 V HA 0.164 4.471 4.120 0.313 0.000 0.278 195 V C -2.145 173.907 176.094 -0.070 0.000 1.037 195 V CA -2.041 60.222 62.300 -0.061 0.000 0.900 195 V CB 0.874 32.666 31.823 -0.052 0.000 0.983 195 V HN -0.014 nan 8.190 nan 0.000 0.459 196 P HA 0.046 nan 4.420 nan 0.000 0.265 196 P C 0.491 177.736 177.300 -0.092 0.000 1.187 196 P CA 0.045 63.103 63.100 -0.068 0.000 0.766 196 P CB 0.587 32.231 31.700 -0.093 0.000 0.820 197 D N 1.576 122.000 120.400 0.040 0.000 2.133 197 D HA -0.190 4.638 4.640 0.313 0.000 0.195 197 D C 1.564 177.907 176.300 0.071 0.000 0.997 197 D CA 1.488 55.522 54.000 0.056 0.000 0.840 197 D CB -0.535 40.322 40.800 0.094 0.000 0.947 197 D HN 0.564 nan 8.370 nan 0.000 0.452 198 F N -0.721 119.258 119.950 0.049 0.000 2.408 198 F HA -0.029 4.684 4.527 0.311 0.000 0.300 198 F C 1.816 177.702 175.800 0.144 0.000 1.090 198 F CA 0.661 58.705 58.000 0.074 0.000 1.427 198 F CB -0.335 38.695 39.000 0.051 0.000 1.070 198 F HN -0.164 nan 8.300 nan 0.000 0.549 199 M N 0.545 119.845 119.600 -0.500 0.000 2.465 199 M HA 0.088 4.756 4.480 0.313 0.000 0.249 199 M C 1.680 178.036 176.300 0.093 0.000 1.130 199 M CA 0.568 55.768 55.300 -0.167 0.000 1.067 199 M CB -0.470 31.860 32.600 -0.450 0.000 1.394 199 M HN 0.257 nan 8.290 nan 0.000 0.483 200 K N 0.625 121.018 120.400 -0.011 0.000 2.057 200 K HA -0.180 4.327 4.320 0.313 0.000 0.206 200 K C 1.872 178.443 176.600 -0.048 0.000 1.050 200 K CA 1.343 57.622 56.287 -0.013 0.000 0.935 200 K CB -0.016 32.472 32.500 -0.019 0.000 0.715 200 K HN 0.373 nan 8.250 nan 0.000 0.439 201 E N 1.171 121.336 120.200 -0.058 0.000 2.031 201 E HA -0.203 4.335 4.350 0.313 0.000 0.193 201 E C 1.652 178.107 176.600 -0.242 0.000 0.994 201 E CA 1.341 57.672 56.400 -0.114 0.000 0.800 201 E CB 0.101 29.753 29.700 -0.081 0.000 0.752 201 E HN 0.170 nan 8.360 nan 0.000 0.447 202 N N 0.447 118.912 118.700 -0.392 0.000 2.331 202 N HA -0.128 4.799 4.740 0.313 0.000 0.180 202 N C 1.662 176.719 175.510 -0.755 0.000 1.019 202 N CA 0.739 53.288 53.050 -0.834 0.000 0.881 202 N CB -0.327 37.151 38.487 -1.683 0.000 0.972 202 N HN 0.195 nan 8.380 nan 0.000 0.435 203 R N 1.307 121.587 120.500 -0.367 0.000 2.080 203 R HA -0.144 4.384 4.340 0.313 0.000 0.236 203 R C 1.939 178.165 176.300 -0.123 0.000 1.137 203 R CA 1.635 57.692 56.100 -0.071 0.000 0.943 203 R CB -0.167 30.180 30.300 0.080 0.000 0.846 203 R HN 0.309 nan 8.270 nan 0.000 0.431 204 E N -0.270 119.849 120.200 -0.135 0.000 2.051 204 E HA -0.205 4.332 4.350 0.313 0.000 0.192 204 E C 1.795 178.300 176.600 -0.159 0.000 0.991 204 E CA 1.278 57.606 56.400 -0.119 0.000 0.799 204 E CB -0.153 29.486 29.700 -0.103 0.000 0.748 204 E HN 0.494 nan 8.360 nan 0.000 0.449 205 A N 0.541 123.223 122.820 -0.231 0.000 1.902 205 A HA -0.129 4.379 4.320 0.313 0.000 0.217 205 A C 2.390 179.817 177.584 -0.262 0.000 1.181 205 A CA 1.509 53.390 52.037 -0.261 0.000 0.623 205 A CB -0.576 18.215 19.000 -0.348 0.000 0.818 205 A HN 0.241 nan 8.150 nan 0.000 0.443 206 V N 0.054 119.797 119.914 -0.285 0.000 2.453 206 V HA -0.208 4.100 4.120 0.313 0.000 0.247 206 V C 2.386 178.410 176.094 -0.116 0.000 1.048 206 V CA 1.697 63.871 62.300 -0.210 0.000 1.049 206 V CB -0.633 31.091 31.823 -0.165 0.000 0.672 206 V HN 0.559 nan 8.190 nan 0.000 0.457 207 I N 0.136 120.654 120.570 -0.088 0.000 2.208 207 I HA -0.300 4.058 4.170 0.313 0.000 0.245 207 I C 2.618 178.687 176.117 -0.079 0.000 1.097 207 I CA 2.088 63.355 61.300 -0.054 0.000 1.363 207 I CB -0.295 37.681 38.000 -0.040 0.000 1.051 207 I HN 0.423 nan 8.210 nan 0.000 0.413 208 E N 0.934 121.071 120.200 -0.104 0.000 2.072 208 E HA -0.224 4.314 4.350 0.313 0.000 0.191 208 E C 2.322 178.843 176.600 -0.133 0.000 0.985 208 E CA 0.811 57.147 56.400 -0.107 0.000 0.801 208 E CB 0.054 29.688 29.700 -0.110 0.000 0.750 208 E HN 0.372 nan 8.360 nan 0.000 0.452 209 L N 1.540 122.666 121.223 -0.162 0.000 2.017 209 L HA -0.191 4.337 4.340 0.313 0.000 0.208 209 L C 1.662 178.388 176.870 -0.239 0.000 1.073 209 L CA 1.808 56.520 54.840 -0.214 0.000 0.745 209 L CB -1.107 40.831 42.059 -0.201 0.000 0.894 209 L HN 0.172 nan 8.230 nan 0.000 0.432 210 N N 0.774 119.360 118.700 -0.189 0.000 2.104 210 N HA -0.252 4.675 4.740 0.313 0.000 0.190 210 N C 1.775 177.201 175.510 -0.140 0.000 1.024 210 N CA 1.614 54.550 53.050 -0.190 0.000 0.853 210 N CB -0.349 38.081 38.487 -0.095 0.000 1.008 210 N HN 0.429 nan 8.380 nan 0.000 0.424 211 K N 0.531 120.870 120.400 -0.102 0.000 2.057 211 K HA -0.109 4.399 4.320 0.313 0.000 0.207 211 K C 1.991 178.534 176.600 -0.096 0.000 1.049 211 K CA 0.796 57.038 56.287 -0.075 0.000 0.931 211 K CB -0.237 32.228 32.500 -0.059 0.000 0.714 211 K HN 0.033 nan 8.250 nan 0.000 0.440 212 L N 1.733 122.877 121.223 -0.132 0.000 1.994 212 L HA -0.152 4.376 4.340 0.313 0.000 0.208 212 L C 2.103 178.867 176.870 -0.178 0.000 1.071 212 L CA 1.559 56.313 54.840 -0.144 0.000 0.745 212 L CB -0.395 41.561 42.059 -0.172 0.000 0.892 212 L HN 0.230 nan 8.230 nan 0.000 0.431 213 L N -0.797 120.267 121.223 -0.265 0.000 2.083 213 L HA -0.162 4.366 4.340 0.313 0.000 0.209 213 L C 2.630 179.418 176.870 -0.136 0.000 1.083 213 L CA 1.101 55.775 54.840 -0.277 0.000 0.752 213 L CB -0.985 40.855 42.059 -0.366 0.000 0.899 213 L HN 0.377 nan 8.230 nan 0.000 0.433 214 A N -0.030 122.727 122.820 -0.105 0.000 2.015 214 A HA -0.060 4.448 4.320 0.313 0.000 0.219 214 A C 2.373 179.942 177.584 -0.026 0.000 1.163 214 A CA 1.617 53.628 52.037 -0.043 0.000 0.646 214 A CB -0.436 18.551 19.000 -0.022 0.000 0.806 214 A HN 0.404 nan 8.150 nan 0.000 0.448 215 A N -0.872 121.925 122.820 -0.038 0.000 2.195 215 A HA 0.153 4.661 4.320 0.313 0.000 0.210 215 A C 0.761 178.341 177.584 -0.007 0.000 1.165 215 A CA 0.455 52.482 52.037 -0.017 0.000 0.806 215 A CB -0.160 18.827 19.000 -0.020 0.000 0.847 215 A HN 0.352 nan 8.150 nan 0.000 0.482 216 D N 1.010 121.399 120.400 -0.018 0.000 2.346 216 D HA 0.145 4.972 4.640 0.313 0.000 0.260 216 D C -1.494 174.809 176.300 0.004 0.000 1.252 216 D CA -1.904 52.095 54.000 -0.002 0.000 0.895 216 D CB 1.171 41.979 40.800 0.013 0.000 1.097 216 D HN 0.145 nan 8.370 nan 0.000 0.489 217 P HA -0.030 nan 4.420 nan 0.000 0.237 217 P C 0.703 178.002 177.300 -0.001 0.000 1.178 217 P CA 0.387 63.523 63.100 0.060 0.000 0.766 217 P CB 0.310 32.089 31.700 0.131 0.000 0.876 218 R N 0.171 120.556 120.500 -0.191 0.000 2.313 218 R HA 0.225 4.752 4.340 0.313 0.000 0.199 218 R C 1.222 177.371 176.300 -0.251 0.000 0.958 218 R CA 0.284 56.050 56.100 -0.557 0.000 1.047 218 R CB -0.287 29.621 30.300 -0.653 0.000 0.955 218 R HN 0.358 nan 8.270 nan 0.000 0.481 219 I N -3.079 117.448 120.570 -0.071 0.000 2.969 219 I HA 0.464 4.822 4.170 0.313 0.000 0.307 219 I C -1.101 175.040 176.117 0.039 0.000 1.149 219 I CA -1.254 60.049 61.300 0.005 0.000 1.008 219 I CB 2.513 40.549 38.000 0.060 0.000 1.232 219 I HN -0.210 nan 8.210 nan 0.000 0.435 220 E N 4.130 124.368 120.200 0.062 0.000 2.204 220 E HA 0.680 5.218 4.350 0.313 0.000 0.276 220 E C -0.880 175.776 176.600 0.092 0.000 0.974 220 E CA -0.790 55.654 56.400 0.074 0.000 0.815 220 E CB 2.737 32.484 29.700 0.078 0.000 1.119 220 E HN 0.623 nan 8.360 nan 0.000 0.393 221 I N -1.056 119.569 120.570 0.091 0.000 2.934 221 I HA 0.736 5.094 4.170 0.313 0.000 0.306 221 I C -1.323 174.875 176.117 0.136 0.000 1.110 221 I CA -1.133 60.237 61.300 0.116 0.000 1.019 221 I CB 2.108 40.153 38.000 0.076 0.000 1.227 221 I HN 0.316 nan 8.210 nan 0.000 0.434 222 V N 3.596 123.624 119.914 0.190 0.000 2.569 222 V HA 0.431 4.738 4.120 0.313 0.000 0.301 222 V C -1.537 174.730 176.094 0.288 0.000 1.044 222 V CA -0.191 62.229 62.300 0.200 0.000 0.874 222 V CB 1.564 33.479 31.823 0.153 0.000 1.002 222 V HN 0.881 nan 8.190 nan 0.000 0.424 223 H N 7.176 126.325 119.070 0.132 0.000 2.641 223 H HA 0.617 5.344 4.556 0.284 0.000 0.295 223 H C -1.071 174.331 175.328 0.124 0.000 1.070 223 H CA -0.424 55.702 56.048 0.131 0.000 1.257 223 H CB 0.774 30.587 29.762 0.084 0.000 1.393 223 H HN 0.627 nan 8.280 nan 0.000 0.464 224 L N 7.556 128.967 121.223 0.313 0.000 2.346 224 L HA 0.400 4.927 4.340 0.313 0.000 0.276 224 L C -1.982 174.957 176.870 0.115 0.000 1.006 224 L CA -2.079 52.857 54.840 0.160 0.000 0.817 224 L CB 2.574 44.749 42.059 0.194 0.000 1.272 224 L HN 0.536 nan 8.230 nan 0.000 0.421 225 P HA 0.202 nan 4.420 nan 0.000 0.225 225 P C -0.964 176.370 177.300 0.057 0.000 1.813 225 P CA 0.059 63.177 63.100 0.030 0.000 1.013 225 P CB -0.169 31.523 31.700 -0.012 0.000 1.961 226 L N 0.653 121.937 121.223 0.103 0.000 2.313 226 L HA 0.572 5.099 4.340 0.313 0.000 0.283 226 L C 1.431 178.369 176.870 0.115 0.000 1.013 226 L CA -0.418 54.483 54.840 0.101 0.000 0.816 226 L CB 1.366 43.505 42.059 0.133 0.000 1.236 226 L HN 0.351 nan 8.230 nan 0.000 0.419 227 G N 3.070 111.919 108.800 0.081 0.000 2.602 227 G HA2 -0.396 3.751 3.960 0.313 0.000 0.310 227 G HA3 -0.396 3.751 3.960 0.313 0.000 0.310 227 G C 0.370 175.320 174.900 0.083 0.000 1.183 227 G CA 0.768 45.918 45.100 0.083 0.000 0.979 227 G HN 0.747 nan 8.290 nan 0.000 0.545 228 D N 2.331 122.801 120.400 0.116 0.000 2.427 228 D HA 0.493 5.320 4.640 0.313 0.000 0.224 228 D C 0.784 177.184 176.300 0.167 0.000 1.157 228 D CA 1.788 55.856 54.000 0.112 0.000 0.828 228 D CB -0.521 40.350 40.800 0.119 0.000 0.974 228 D HN 1.900 nan 8.370 nan 0.000 0.498 229 G N 0.738 109.642 108.800 0.174 0.000 3.039 229 G HA2 -0.131 4.017 3.960 0.313 0.000 0.686 229 G HA3 -0.131 4.017 3.960 0.313 0.000 0.686 229 G C -0.847 174.222 174.900 0.283 0.000 1.066 229 G CA -0.336 44.900 45.100 0.227 0.000 0.774 229 G HN 0.349 nan 8.290 nan 0.000 0.591 230 I N 1.397 122.157 120.570 0.317 0.000 2.656 230 I HA 0.735 5.093 4.170 0.313 0.000 0.292 230 I C -0.338 175.983 176.117 0.341 0.000 1.144 230 I CA -0.748 60.736 61.300 0.306 0.000 1.038 230 I CB 2.196 40.382 38.000 0.310 0.000 1.244 230 I HN 0.610 nan 8.210 nan 0.000 0.420 231 T N 7.056 121.741 114.554 0.218 0.000 2.809 231 T HA 0.526 5.063 4.350 0.313 0.000 0.284 231 T C -0.849 173.925 174.700 0.124 0.000 0.992 231 T CA -0.152 62.077 62.100 0.215 0.000 0.957 231 T CB 0.597 69.490 68.868 0.041 0.000 0.942 231 T HN 0.206 nan 8.240 nan 0.000 0.439 232 F N 1.798 121.845 119.950 0.161 0.000 2.421 232 F HA 0.555 5.265 4.527 0.305 0.000 0.337 232 F C 0.397 176.266 175.800 0.116 0.000 1.105 232 F CA -0.786 57.295 58.000 0.134 0.000 1.049 232 F CB 0.988 40.074 39.000 0.144 0.000 1.139 232 F HN 0.463 nan 8.300 nan 0.000 0.479 233 C N 3.138 122.580 119.300 0.236 0.000 2.498 233 C HA 0.646 5.294 4.460 0.313 0.000 0.316 233 C C -0.157 174.926 174.990 0.154 0.000 1.209 233 C CA -1.180 57.946 59.018 0.180 0.000 1.518 233 C CB 1.715 29.569 27.740 0.190 0.000 2.147 233 C HN 0.828 nan 8.230 nan 0.000 0.483 234 R N 1.900 122.479 120.500 0.131 0.000 2.387 234 R HA 0.470 4.997 4.340 0.313 0.000 0.314 234 R C -0.124 176.217 176.300 0.070 0.000 0.958 234 R CA -0.480 55.684 56.100 0.106 0.000 0.846 234 R CB 0.754 31.118 30.300 0.107 0.000 1.147 234 R HN 0.862 nan 8.270 nan 0.000 0.447 235 R N 4.931 125.460 120.500 0.049 0.000 2.316 235 R HA 0.089 4.617 4.340 0.313 0.000 0.314 235 R C 0.270 176.582 176.300 0.019 0.000 1.069 235 R CA 0.015 56.118 56.100 0.006 0.000 0.959 235 R CB 0.529 30.826 30.300 -0.007 0.000 0.987 235 R HN 0.739 nan 8.270 nan 0.000 0.446 236 L N 5.116 126.331 121.223 -0.013 0.000 2.298 236 L HA 0.168 4.696 4.340 0.313 0.000 0.209 236 L C -0.026 176.969 176.870 0.207 0.000 1.084 236 L CA 0.161 55.054 54.840 0.089 0.000 0.816 236 L CB -0.097 42.045 42.059 0.139 0.000 0.967 236 L HN 0.699 nan 8.230 nan 0.000 0.460 237 Y N 0.000 120.314 120.300 0.024 0.000 2.660 237 Y HA 0.000 4.740 4.550 0.317 0.000 0.201 237 Y CA 0.000 58.109 58.100 0.016 0.000 1.940 237 Y CB 0.000 38.469 38.460 0.014 0.000 1.050 237 Y HN 0.000 nan 8.280 nan 0.000 0.758