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 3lga_1_C DATA FIRST_RESID 1 DATA SEQUENCE MIREGDKVVL VDPRGKRYLI TVSKRDFHTD LGILKLEEII GRNFGEAIKS DATA SEQUENCE HKGHEFKILR PRIVDYLDKM KRGPQIVHPK DAALIVAYAG ISPGDFIVEA DATA SEQUENCE GVGSGALTLF LANIVGPEGR VVSYEIREDF AKLAWENIKW AGFDDRVTIK DATA SEQUENCE LKDIYEGIEE ENVDHVILDL PQPERVVEHA AKALKPGGFF VAYTPCSNQV DATA SEQUENCE MRLHEKLREF KDYFMKPRTI NVLVFDQEVK KECMRPRTTA LVHTGYITFA DATA SEQUENCE RRI 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 0.000 176.226 176.300 -0.123 0.000 1.140 1 M CA 0.000 55.248 55.300 -0.086 0.000 0.988 1 M CB 0.000 32.578 32.600 -0.036 0.000 1.302 2 I N 2.414 122.859 120.570 -0.208 0.000 2.379 2 I HA 0.228 4.398 4.170 -0.000 0.000 0.290 2 I C 0.496 176.542 176.117 -0.119 0.000 1.063 2 I CA -0.095 61.075 61.300 -0.218 0.000 1.351 2 I CB 0.262 38.052 38.000 -0.350 0.000 1.410 2 I HN 0.295 nan 8.210 nan 0.000 0.505 3 R N 4.796 125.251 120.500 -0.074 0.000 2.691 3 R HA 0.379 4.718 4.340 -0.000 0.000 0.259 3 R C -0.198 176.078 176.300 -0.040 0.000 1.048 3 R CA -0.975 55.096 56.100 -0.049 0.000 1.086 3 R CB 0.815 31.097 30.300 -0.031 0.000 1.166 3 R HN 0.547 nan 8.270 nan 0.000 0.526 4 E N -0.176 120.005 120.200 -0.031 0.000 2.384 4 E HA 0.150 4.500 4.350 -0.000 0.000 0.266 4 E C 0.490 177.081 176.600 -0.015 0.000 1.012 4 E CA 1.043 57.429 56.400 -0.024 0.000 0.901 4 E CB 0.289 29.977 29.700 -0.020 0.000 0.967 4 E HN 0.734 nan 8.360 nan 0.000 0.435 5 G N 3.797 112.591 108.800 -0.010 0.000 2.199 5 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.254 5 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.254 5 G C -0.135 174.765 174.900 0.000 0.000 0.982 5 G CA 0.190 45.288 45.100 -0.003 0.000 0.632 5 G HN 0.642 nan 8.290 nan 0.000 0.529 6 D N 1.107 121.506 120.400 -0.001 0.000 2.399 6 D HA 0.454 5.093 4.640 -0.000 0.000 0.241 6 D C 0.782 177.093 176.300 0.019 0.000 1.133 6 D CA 0.352 54.360 54.000 0.014 0.000 0.890 6 D CB 0.679 41.492 40.800 0.022 0.000 1.201 6 D HN 0.358 nan 8.370 nan 0.000 0.432 7 K N 0.380 120.795 120.400 0.025 0.000 2.110 7 K HA 0.617 4.937 4.320 -0.000 0.000 0.263 7 K C -0.781 175.842 176.600 0.039 0.000 0.975 7 K CA -0.782 55.512 56.287 0.010 0.000 0.895 7 K CB 1.876 34.360 32.500 -0.027 0.000 1.060 7 K HN 0.072 nan 8.250 nan 0.000 0.448 8 V N 2.268 122.191 119.914 0.015 0.000 3.012 8 V HA 0.241 4.361 4.120 -0.000 0.000 0.307 8 V C -1.142 174.948 176.094 -0.007 0.000 1.166 8 V CA -0.921 61.422 62.300 0.072 0.000 0.974 8 V CB 2.526 34.404 31.823 0.093 0.000 1.040 8 V HN 0.436 nan 8.190 nan 0.000 0.428 9 V N 5.888 125.800 119.914 -0.004 0.000 2.370 9 V HA 0.470 4.589 4.120 -0.000 0.000 0.279 9 V C -0.175 175.964 176.094 0.076 0.000 1.029 9 V CA -0.405 61.892 62.300 -0.005 0.000 0.870 9 V CB 1.397 33.179 31.823 -0.069 0.000 0.984 9 V HN 0.580 nan 8.190 nan 0.000 0.451 10 L N 5.755 127.059 121.223 0.134 0.000 2.275 10 L HA 0.570 4.910 4.340 -0.000 0.000 0.288 10 L C -0.498 176.572 176.870 0.332 0.000 1.046 10 L CA -0.658 54.328 54.840 0.243 0.000 0.805 10 L CB 1.729 43.937 42.059 0.247 0.000 1.193 10 L HN 0.344 nan 8.230 nan 0.000 0.426 11 V N 1.935 121.991 119.914 0.237 0.000 2.370 11 V HA 0.199 4.318 4.120 -0.000 0.000 0.283 11 V C -0.017 176.063 176.094 -0.024 0.000 1.023 11 V CA -0.851 61.524 62.300 0.126 0.000 0.857 11 V CB 1.435 33.284 31.823 0.044 0.000 0.985 11 V HN 0.617 nan 8.190 nan 0.000 0.443 12 D N 6.108 126.451 120.400 -0.096 0.000 2.429 12 D HA 0.056 4.695 4.640 -0.000 0.000 0.233 12 D C -1.354 174.773 176.300 -0.288 0.000 1.202 12 D CA -1.054 52.710 54.000 -0.393 0.000 0.879 12 D CB 1.067 41.789 40.800 -0.131 0.000 1.212 12 D HN 0.289 nan 8.370 nan 0.000 0.465 13 P HA -0.064 nan 4.420 nan 0.000 0.219 13 P C 0.921 178.156 177.300 -0.109 0.000 1.146 13 P CA 1.105 64.107 63.100 -0.163 0.000 0.808 13 P CB 0.265 31.887 31.700 -0.131 0.000 0.779 14 R N -1.782 118.648 120.500 -0.116 0.000 2.299 14 R HA 0.177 4.517 4.340 -0.000 0.000 0.197 14 R C 1.225 177.492 176.300 -0.055 0.000 0.971 14 R CA 0.757 56.814 56.100 -0.071 0.000 1.030 14 R CB -0.427 29.836 30.300 -0.061 0.000 0.932 14 R HN 0.183 nan 8.270 nan 0.000 0.477 15 G N 1.532 110.294 108.800 -0.062 0.000 2.141 15 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.242 15 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.242 15 G C -0.032 174.844 174.900 -0.040 0.000 0.982 15 G CA 0.084 45.158 45.100 -0.044 0.000 0.662 15 G HN 0.327 nan 8.290 nan 0.000 0.527 16 K N 0.553 120.929 120.400 -0.040 0.000 2.270 16 K HA 0.525 4.845 4.320 -0.000 0.000 0.276 16 K C 0.578 177.141 176.600 -0.061 0.000 1.023 16 K CA -0.537 55.705 56.287 -0.074 0.000 0.955 16 K CB 0.352 32.800 32.500 -0.087 0.000 0.975 16 K HN 0.293 nan 8.250 nan 0.000 0.471 17 R N 2.811 123.223 120.500 -0.146 0.000 2.474 17 R HA 0.263 4.603 4.340 -0.000 0.000 0.295 17 R C -1.209 174.946 176.300 -0.243 0.000 0.980 17 R CA -0.561 55.491 56.100 -0.081 0.000 0.934 17 R CB 0.967 31.229 30.300 -0.063 0.000 1.101 17 R HN 0.515 nan 8.270 nan 0.000 0.469 18 Y N 2.299 122.654 120.300 0.093 0.000 2.332 18 Y HA 0.287 4.837 4.550 -0.000 0.000 0.326 18 Y C -0.299 175.594 175.900 -0.012 0.000 0.978 18 Y CA -0.614 57.532 58.100 0.076 0.000 1.205 18 Y CB 1.442 39.959 38.460 0.095 0.000 1.131 18 Y HN 0.317 nan 8.280 nan 0.000 0.462 19 L N 5.443 126.743 121.223 0.128 0.000 2.261 19 L HA 0.537 4.877 4.340 -0.000 0.000 0.289 19 L C -1.260 175.676 176.870 0.111 0.000 1.059 19 L CA -0.421 54.465 54.840 0.077 0.000 0.816 19 L CB 0.261 42.378 42.059 0.097 0.000 1.191 19 L HN 0.608 nan 8.230 nan 0.000 0.431 20 I N 2.876 123.451 120.570 0.009 0.000 2.730 20 I HA 0.354 4.524 4.170 -0.000 0.000 0.298 20 I C -0.083 176.028 176.117 -0.010 0.000 1.089 20 I CA -0.100 61.160 61.300 -0.066 0.000 1.041 20 I CB 2.633 40.441 38.000 -0.320 0.000 1.235 20 I HN 0.378 nan 8.210 nan 0.000 0.423 21 T N 4.514 119.078 114.554 0.017 0.000 2.806 21 T HA 0.391 4.741 4.350 -0.000 0.000 0.290 21 T C -0.303 174.386 174.700 -0.020 0.000 0.966 21 T CA -0.401 61.711 62.100 0.021 0.000 1.060 21 T CB 0.916 69.817 68.868 0.056 0.000 0.927 21 T HN 0.238 nan 8.240 nan 0.000 0.485 22 V N 4.895 124.795 119.914 -0.023 0.000 2.415 22 V HA 0.385 4.505 4.120 -0.000 0.000 0.267 22 V C 0.619 176.699 176.094 -0.023 0.000 1.042 22 V CA 0.018 62.295 62.300 -0.037 0.000 1.000 22 V CB -0.157 31.641 31.823 -0.042 0.000 1.015 22 V HN 1.097 nan 8.190 nan 0.000 0.478 23 S N 4.523 120.210 115.700 -0.021 0.000 2.732 23 S HA 0.586 5.056 4.470 -0.000 0.000 0.293 23 S C -0.662 173.931 174.600 -0.013 0.000 1.159 23 S CA -1.166 57.028 58.200 -0.010 0.000 0.847 23 S CB 1.824 65.027 63.200 0.004 0.000 1.169 23 S HN 0.523 nan 8.310 nan 0.000 0.501 24 K N 1.347 121.742 120.400 -0.008 0.000 2.187 24 K HA 0.405 4.725 4.320 -0.000 0.000 0.242 24 K C -0.344 176.257 176.600 0.001 0.000 1.179 24 K CA -0.416 55.867 56.287 -0.008 0.000 1.097 24 K CB 0.035 32.529 32.500 -0.009 0.000 1.634 24 K HN 0.257 nan 8.250 nan 0.000 0.335 25 R N 0.842 121.345 120.500 0.005 0.000 2.831 25 R HA 0.330 4.669 4.340 -0.000 0.000 0.266 25 R C -1.157 175.154 176.300 0.018 0.000 1.051 25 R CA -0.958 55.156 56.100 0.023 0.000 0.943 25 R CB 1.262 31.591 30.300 0.049 0.000 1.228 25 R HN 0.305 nan 8.270 nan 0.000 0.467 26 D N 0.659 121.072 120.400 0.022 0.000 2.198 26 D HA 0.314 4.953 4.640 -0.000 0.000 0.245 26 D C -0.999 175.311 176.300 0.016 0.000 1.079 26 D CA -0.016 53.963 54.000 -0.034 0.000 0.854 26 D CB 0.808 41.549 40.800 -0.099 0.000 1.148 26 D HN 0.180 nan 8.370 nan 0.000 0.456 27 F N 2.888 122.711 119.950 -0.211 0.000 2.426 27 F HA 0.252 4.779 4.527 -0.001 0.000 0.348 27 F C -0.038 175.599 175.800 -0.272 0.000 1.124 27 F CA -0.659 57.230 58.000 -0.185 0.000 1.008 27 F CB 0.787 39.663 39.000 -0.206 0.000 1.139 27 F HN 0.273 nan 8.300 nan 0.000 0.452 28 H N 4.744 123.411 119.070 -0.671 0.000 2.668 28 H HA 0.301 4.856 4.556 -0.000 0.000 0.303 28 H C -0.471 174.492 175.328 -0.608 0.000 1.074 28 H CA -0.096 55.669 56.048 -0.472 0.000 1.406 28 H CB 1.373 30.955 29.762 -0.299 0.000 1.442 28 H HN 0.552 nan 8.280 nan 0.000 0.482 29 T N 2.417 116.814 114.554 -0.262 0.000 2.893 29 T HA -0.020 4.329 4.350 -0.000 0.000 0.291 29 T C 1.270 175.964 174.700 -0.009 0.000 1.028 29 T CA -0.834 61.164 62.100 -0.170 0.000 0.995 29 T CB 2.312 71.082 68.868 -0.164 0.000 1.051 29 T HN 0.606 nan 8.240 nan 0.000 0.470 30 D N 1.039 121.474 120.400 0.058 0.000 2.585 30 D HA -0.192 4.448 4.640 -0.000 0.000 0.190 30 D C 0.846 177.172 176.300 0.044 0.000 1.057 30 D CA 1.802 55.846 54.000 0.073 0.000 0.900 30 D CB 0.194 41.071 40.800 0.129 0.000 0.900 30 D HN 0.463 nan 8.370 nan 0.000 0.463 31 L N -0.443 120.821 121.223 0.068 0.000 3.017 31 L HA 0.401 4.741 4.340 -0.000 0.000 0.255 31 L C 0.941 177.865 176.870 0.090 0.000 1.247 31 L CA 0.028 54.886 54.840 0.029 0.000 1.038 31 L CB 0.730 42.733 42.059 -0.093 0.000 1.380 31 L HN 0.202 nan 8.230 nan 0.000 0.548 32 G N 0.415 109.204 108.800 -0.018 0.000 2.525 32 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.685 32 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.685 32 G C -0.842 173.957 174.900 -0.167 0.000 1.290 32 G CA -1.008 43.969 45.100 -0.205 0.000 0.915 32 G HN -0.012 nan 8.290 nan 0.000 0.548 33 I N 0.400 120.918 120.570 -0.085 0.000 2.395 33 I HA 0.457 4.626 4.170 -0.000 0.000 0.289 33 I C 0.525 176.585 176.117 -0.095 0.000 1.023 33 I CA -0.478 60.776 61.300 -0.078 0.000 1.350 33 I CB 1.120 39.107 38.000 -0.021 0.000 1.409 33 I HN 0.376 nan 8.210 nan 0.000 0.507 34 L N 6.911 128.028 121.223 -0.177 0.000 2.307 34 L HA 0.402 4.742 4.340 -0.000 0.000 0.284 34 L C 0.094 176.908 176.870 -0.093 0.000 1.023 34 L CA -0.815 53.928 54.840 -0.163 0.000 0.810 34 L CB 0.994 42.889 42.059 -0.274 0.000 1.231 34 L HN 0.400 nan 8.230 nan 0.000 0.423 35 K N 4.998 125.356 120.400 -0.070 0.000 2.206 35 K HA 0.239 4.558 4.320 -0.000 0.000 0.268 35 K C 0.882 177.450 176.600 -0.053 0.000 1.111 35 K CA -0.105 56.153 56.287 -0.049 0.000 0.955 35 K CB 0.851 33.332 32.500 -0.033 0.000 1.406 35 K HN 0.644 nan 8.250 nan 0.000 0.427 36 L N 1.646 122.838 121.223 -0.052 0.000 2.265 36 L HA -0.196 4.144 4.340 -0.000 0.000 0.215 36 L C 2.264 179.102 176.870 -0.053 0.000 1.117 36 L CA 1.068 55.869 54.840 -0.065 0.000 0.782 36 L CB -0.198 41.823 42.059 -0.063 0.000 0.914 36 L HN 0.551 nan 8.230 nan 0.000 0.441 37 E N 0.675 120.851 120.200 -0.040 0.000 2.268 37 E HA -0.242 4.108 4.350 -0.000 0.000 0.195 37 E C 1.366 177.942 176.600 -0.040 0.000 0.995 37 E CA 0.974 57.352 56.400 -0.036 0.000 0.836 37 E CB -0.268 29.416 29.700 -0.027 0.000 0.763 37 E HN 0.588 nan 8.360 nan 0.000 0.491 38 E N 0.731 120.907 120.200 -0.040 0.000 2.265 38 E HA -0.084 4.266 4.350 -0.000 0.000 0.196 38 E C 2.116 178.687 176.600 -0.047 0.000 0.996 38 E CA 0.762 57.139 56.400 -0.038 0.000 0.832 38 E CB -0.193 29.488 29.700 -0.031 0.000 0.756 38 E HN 0.383 nan 8.360 nan 0.000 0.491 39 I N 1.173 121.708 120.570 -0.058 0.000 2.315 39 I HA -0.159 4.011 4.170 -0.000 0.000 0.248 39 I C 1.095 177.159 176.117 -0.089 0.000 1.117 39 I CA 0.358 61.613 61.300 -0.075 0.000 1.404 39 I CB -0.154 37.799 38.000 -0.078 0.000 1.071 39 I HN 0.005 nan 8.210 nan 0.000 0.419 40 I N 1.796 122.322 120.570 -0.073 0.000 2.906 40 I HA -0.132 4.038 4.170 -0.000 0.000 0.302 40 I C 1.575 177.647 176.117 -0.075 0.000 1.220 40 I CA 1.161 62.418 61.300 -0.072 0.000 1.441 40 I CB -0.120 37.849 38.000 -0.052 0.000 1.336 40 I HN 0.499 nan 8.210 nan 0.000 0.565 41 G N 4.896 113.644 108.800 -0.086 0.000 2.267 41 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.257 41 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.257 41 G C 0.592 175.434 174.900 -0.098 0.000 0.998 41 G CA -0.124 44.928 45.100 -0.080 0.000 0.620 41 G HN 0.619 nan 8.290 nan 0.000 0.529 42 R N 0.223 120.651 120.500 -0.119 0.000 2.652 42 R HA 0.482 4.822 4.340 -0.000 0.000 0.271 42 R C -0.111 176.063 176.300 -0.210 0.000 1.129 42 R CA -0.326 55.695 56.100 -0.132 0.000 1.200 42 R CB 0.204 30.436 30.300 -0.113 0.000 1.146 42 R HN 0.238 nan 8.270 nan 0.000 0.581 43 N N 0.155 118.741 118.700 -0.189 0.000 2.335 43 N HA 0.266 5.005 4.740 -0.000 0.000 0.304 43 N C -0.840 174.531 175.510 -0.230 0.000 1.135 43 N CA -0.556 52.350 53.050 -0.241 0.000 0.817 43 N CB 0.860 39.288 38.487 -0.098 0.000 1.294 43 N HN 0.197 nan 8.380 nan 0.000 0.497 44 F N 0.806 120.748 119.950 -0.014 0.000 2.608 44 F HA 0.207 4.734 4.527 -0.000 0.000 0.380 44 F C 1.863 177.657 175.800 -0.009 0.000 1.083 44 F CA 1.109 59.101 58.000 -0.014 0.000 1.266 44 F CB -0.169 38.819 39.000 -0.020 0.000 1.076 44 F HN 0.770 nan 8.300 nan 0.000 0.574 45 G N 1.650 110.563 108.800 0.187 0.000 2.376 45 G HA2 -0.209 3.750 3.960 -0.000 0.000 0.208 45 G HA3 -0.209 3.750 3.960 -0.000 0.000 0.208 45 G C 0.385 175.322 174.900 0.063 0.000 1.032 45 G CA -0.148 45.011 45.100 0.099 0.000 0.641 45 G HN 0.549 nan 8.290 nan 0.000 0.503 46 E N 0.579 120.805 120.200 0.044 0.000 2.605 46 E HA 0.606 4.955 4.350 -0.000 0.000 0.255 46 E C 0.466 177.089 176.600 0.038 0.000 1.369 46 E CA 0.166 56.580 56.400 0.023 0.000 1.017 46 E CB 0.750 30.446 29.700 -0.007 0.000 1.086 46 E HN 0.988 nan 8.360 nan 0.000 0.605 47 A N 0.251 123.092 122.820 0.035 0.000 2.566 47 A HA 0.618 4.938 4.320 -0.000 0.000 0.292 47 A C -1.429 176.187 177.584 0.055 0.000 1.112 47 A CA -0.616 51.457 52.037 0.060 0.000 0.707 47 A CB 1.199 20.237 19.000 0.064 0.000 1.302 47 A HN 0.321 nan 8.150 nan 0.000 0.409 48 I N 0.399 121.023 120.570 0.090 0.000 2.785 48 I HA 0.476 4.646 4.170 -0.000 0.000 0.302 48 I C -0.248 175.948 176.117 0.132 0.000 1.069 48 I CA -0.632 60.711 61.300 0.072 0.000 1.045 48 I CB 2.063 40.080 38.000 0.027 0.000 1.236 48 I HN 0.686 nan 8.210 nan 0.000 0.429 49 K N 2.140 122.595 120.400 0.092 0.000 2.259 49 K HA 0.497 4.817 4.320 -0.000 0.000 0.249 49 K C -0.056 176.592 176.600 0.080 0.000 0.942 49 K CA -0.548 55.813 56.287 0.123 0.000 0.816 49 K CB 2.340 34.881 32.500 0.068 0.000 1.155 49 K HN 0.743 nan 8.250 nan 0.000 0.428 50 S N 0.812 116.583 115.700 0.118 0.000 2.634 50 S HA 0.012 4.482 4.470 -0.000 0.000 0.261 50 S C 1.402 175.987 174.600 -0.026 0.000 1.271 50 S CA -0.335 57.863 58.200 -0.003 0.000 0.985 50 S CB 0.343 63.544 63.200 0.002 0.000 0.968 50 S HN 0.879 nan 8.310 nan 0.000 0.568 51 H N 0.275 119.348 119.070 0.004 0.000 2.489 51 H HA 0.080 4.636 4.556 -0.000 0.000 0.293 51 H C 0.803 176.133 175.328 0.002 0.000 1.066 51 H CA 1.090 57.135 56.048 -0.006 0.000 1.305 51 H CB -0.213 29.536 29.762 -0.021 0.000 1.386 51 H HN 0.629 nan 8.280 nan 0.000 0.551 52 K N 0.376 120.586 120.400 -0.318 0.000 2.458 52 K HA 0.120 4.440 4.320 -0.000 0.000 0.194 52 K C 0.958 177.433 176.600 -0.209 0.000 1.024 52 K CA 0.343 56.528 56.287 -0.170 0.000 1.108 52 K CB 0.582 32.993 32.500 -0.149 0.000 0.846 52 K HN 0.565 nan 8.250 nan 0.000 0.518 53 G N 1.599 110.321 108.800 -0.130 0.000 2.179 53 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.260 53 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.260 53 G C -0.137 174.684 174.900 -0.132 0.000 0.977 53 G CA -0.137 44.886 45.100 -0.128 0.000 0.641 53 G HN 0.420 nan 8.290 nan 0.000 0.533 54 H N 1.124 120.219 119.070 0.042 0.000 2.803 54 H HA 0.339 4.895 4.556 -0.000 0.000 0.330 54 H C 0.428 175.835 175.328 0.131 0.000 1.057 54 H CA 0.303 56.385 56.048 0.056 0.000 1.458 54 H CB 1.017 30.820 29.762 0.068 0.000 1.470 54 H HN 0.506 nan 8.280 nan 0.000 0.560 55 E N 3.415 123.704 120.200 0.148 0.000 2.200 55 E HA 0.184 4.533 4.350 -0.000 0.000 0.283 55 E C -1.009 175.596 176.600 0.008 0.000 1.015 55 E CA -0.517 55.954 56.400 0.119 0.000 0.819 55 E CB 0.501 30.232 29.700 0.051 0.000 1.081 55 E HN 0.339 nan 8.360 nan 0.000 0.397 56 F N 3.864 123.839 119.950 0.042 0.000 2.403 56 F HA 0.321 4.847 4.527 -0.000 0.000 0.355 56 F C 0.204 176.025 175.800 0.035 0.000 1.119 56 F CA -0.933 57.093 58.000 0.043 0.000 1.007 56 F CB 1.362 40.377 39.000 0.024 0.000 1.194 56 F HN 0.185 nan 8.300 nan 0.000 0.443 57 K N 4.152 124.636 120.400 0.140 0.000 2.237 57 K HA 0.505 4.825 4.320 -0.000 0.000 0.270 57 K C -0.621 176.056 176.600 0.128 0.000 1.015 57 K CA -0.243 56.107 56.287 0.105 0.000 0.949 57 K CB 1.207 33.742 32.500 0.058 0.000 0.976 57 K HN 0.519 nan 8.250 nan 0.000 0.472 58 I N 4.310 124.953 120.570 0.121 0.000 2.330 58 I HA 0.240 4.410 4.170 -0.000 0.000 0.289 58 I C -0.531 175.727 176.117 0.234 0.000 1.001 58 I CA -0.455 60.938 61.300 0.156 0.000 1.193 58 I CB 0.464 38.530 38.000 0.110 0.000 1.345 58 I HN 0.275 nan 8.210 nan 0.000 0.461 59 L N 5.621 126.956 121.223 0.186 0.000 2.333 59 L HA 0.566 4.905 4.340 -0.000 0.000 0.269 59 L C 0.275 177.066 176.870 -0.132 0.000 1.010 59 L CA -0.947 53.928 54.840 0.057 0.000 0.818 59 L CB 1.917 43.949 42.059 -0.045 0.000 1.306 59 L HN 0.554 nan 8.230 nan 0.000 0.430 60 R N 2.073 122.109 120.500 -0.773 0.000 2.442 60 R HA 0.225 4.565 4.340 -0.000 0.000 0.291 60 R C -2.328 173.697 176.300 -0.459 0.000 1.069 60 R CA -1.319 54.169 56.100 -1.021 0.000 1.022 60 R CB 0.685 30.194 30.300 -1.318 0.000 0.976 60 R HN 0.244 nan 8.270 nan 0.000 0.443 61 P HA 0.050 nan 4.420 nan 0.000 0.267 61 P C -0.787 176.312 177.300 -0.336 0.000 1.205 61 P CA 0.170 63.011 63.100 -0.432 0.000 0.765 61 P CB 0.647 31.966 31.700 -0.636 0.000 0.828 62 R N 2.154 122.470 120.500 -0.307 0.000 2.875 62 R HA 0.332 4.672 4.340 -0.000 0.000 0.251 62 R C 1.218 177.468 176.300 -0.084 0.000 1.123 62 R CA -1.081 54.928 56.100 -0.152 0.000 1.064 62 R CB 0.311 30.534 30.300 -0.129 0.000 1.205 62 R HN 0.322 nan 8.270 nan 0.000 0.503 63 I N 1.954 122.544 120.570 0.033 0.000 2.248 63 I HA -0.259 3.911 4.170 -0.000 0.000 0.248 63 I C 2.100 178.246 176.117 0.050 0.000 1.107 63 I CA 1.559 62.925 61.300 0.110 0.000 1.373 63 I CB -0.263 37.763 38.000 0.045 0.000 1.055 63 I HN 0.551 nan 8.210 nan 0.000 0.418 64 V N -1.754 118.149 119.914 -0.019 0.000 2.490 64 V HA -0.224 3.896 4.120 -0.000 0.000 0.250 64 V C 2.023 178.099 176.094 -0.029 0.000 1.061 64 V CA 2.165 64.459 62.300 -0.010 0.000 1.064 64 V CB -1.148 30.661 31.823 -0.023 0.000 0.670 64 V HN 0.356 nan 8.190 nan 0.000 0.461 65 D N -0.388 119.936 120.400 -0.127 0.000 2.120 65 D HA -0.097 4.543 4.640 -0.000 0.000 0.202 65 D C 2.130 178.319 176.300 -0.185 0.000 0.972 65 D CA 1.854 55.732 54.000 -0.203 0.000 0.837 65 D CB -0.375 40.208 40.800 -0.362 0.000 0.989 65 D HN 0.613 nan 8.370 nan 0.000 0.469 66 Y N 1.352 121.583 120.300 -0.115 0.000 2.128 66 Y HA -0.159 4.391 4.550 -0.001 0.000 0.284 66 Y C 2.633 178.627 175.900 0.158 0.000 1.154 66 Y CA 0.617 58.644 58.100 -0.122 0.000 1.149 66 Y CB -0.422 37.844 38.460 -0.324 0.000 0.976 66 Y HN -0.096 nan 8.280 nan 0.000 0.505 67 L N -0.429 120.941 121.223 0.246 0.000 2.046 67 L HA -0.237 4.102 4.340 -0.000 0.000 0.208 67 L C 1.839 178.803 176.870 0.157 0.000 1.077 67 L CA 1.255 56.219 54.840 0.207 0.000 0.747 67 L CB -0.448 41.718 42.059 0.178 0.000 0.896 67 L HN 0.212 nan 8.230 nan 0.000 0.432 68 D N -0.235 120.235 120.400 0.116 0.000 2.183 68 D HA -0.104 4.536 4.640 -0.000 0.000 0.203 68 D C 1.836 178.190 176.300 0.090 0.000 0.969 68 D CA 1.030 55.075 54.000 0.074 0.000 0.842 68 D CB 0.060 40.879 40.800 0.031 0.000 0.957 68 D HN 0.138 nan 8.370 nan 0.000 0.484 69 K N -0.205 120.300 120.400 0.176 0.000 2.358 69 K HA 0.175 4.494 4.320 -0.000 0.000 0.200 69 K C 0.861 177.554 176.600 0.155 0.000 1.030 69 K CA -0.339 56.062 56.287 0.189 0.000 1.097 69 K CB 0.402 33.056 32.500 0.258 0.000 0.862 69 K HN 0.216 nan 8.250 nan 0.000 0.534 70 M N 1.714 121.444 119.600 0.215 0.000 2.252 70 M HA -0.053 4.426 4.480 -0.000 0.000 0.329 70 M C 0.286 176.514 176.300 -0.119 0.000 1.101 70 M CA 0.548 55.876 55.300 0.047 0.000 1.117 70 M CB 0.408 33.111 32.600 0.172 0.000 1.563 70 M HN -0.117 nan 8.290 nan 0.000 0.445 71 K N 4.327 124.587 120.400 -0.234 0.000 2.339 71 K HA 0.194 4.513 4.320 -0.000 0.000 0.286 71 K C -0.937 175.600 176.600 -0.105 0.000 1.050 71 K CA -0.059 56.127 56.287 -0.167 0.000 0.956 71 K CB 0.593 32.971 32.500 -0.205 0.000 0.990 71 K HN 0.639 nan 8.250 nan 0.000 0.475 72 R N 1.875 122.320 120.500 -0.091 0.000 2.771 72 R HA 0.518 4.858 4.340 -0.000 0.000 0.274 72 R C -0.044 176.188 176.300 -0.113 0.000 0.987 72 R CA -1.207 54.831 56.100 -0.104 0.000 0.908 72 R CB 1.176 31.413 30.300 -0.105 0.000 1.213 72 R HN 0.561 nan 8.270 nan 0.000 0.468 73 G N 0.684 109.379 108.800 -0.174 0.000 2.588 73 G HA2 0.276 4.235 3.960 -0.000 0.000 0.278 73 G HA3 0.276 4.235 3.960 -0.000 0.000 0.278 73 G C -1.297 173.516 174.900 -0.144 0.000 1.307 73 G CA -1.293 43.695 45.100 -0.186 0.000 1.016 73 G HN 0.581 nan 8.290 nan 0.000 0.503 74 P HA -0.001 nan 4.420 nan 0.000 0.226 74 P C 0.143 177.405 177.300 -0.064 0.000 1.153 74 P CA 0.870 63.935 63.100 -0.058 0.000 0.777 74 P CB 0.484 32.173 31.700 -0.018 0.000 0.794 75 Q N 0.655 120.388 119.800 -0.112 0.000 2.401 75 Q HA 0.444 4.783 4.340 -0.000 0.000 0.260 75 Q C -0.098 175.804 176.000 -0.163 0.000 1.034 75 Q CA -0.335 55.413 55.803 -0.091 0.000 0.737 75 Q CB 1.028 29.745 28.738 -0.036 0.000 1.227 75 Q HN 0.240 nan 8.270 nan 0.000 0.488 76 I N -2.282 118.160 120.570 -0.214 0.000 3.023 76 I HA 0.722 4.892 4.170 -0.000 0.000 0.312 76 I C -0.525 175.364 176.117 -0.380 0.000 1.056 76 I CA -1.514 59.605 61.300 -0.303 0.000 1.033 76 I CB 1.478 39.271 38.000 -0.344 0.000 1.233 76 I HN 0.021 nan 8.210 nan 0.000 0.462 77 V N 3.498 123.150 119.914 -0.437 0.000 2.432 77 V HA 0.229 4.349 4.120 -0.000 0.000 0.271 77 V C 0.227 176.084 176.094 -0.395 0.000 1.046 77 V CA -0.240 61.729 62.300 -0.552 0.000 0.945 77 V CB 0.070 31.501 31.823 -0.653 0.000 0.992 77 V HN 0.597 nan 8.190 nan 0.000 0.471 78 H N 6.377 125.276 119.070 -0.286 0.000 2.707 78 H HA 0.111 4.667 4.556 -0.000 0.000 0.359 78 H C -1.502 173.683 175.328 -0.239 0.000 1.113 78 H CA -1.459 54.472 56.048 -0.195 0.000 1.422 78 H CB 1.202 30.878 29.762 -0.144 0.000 1.443 78 H HN 0.403 nan 8.280 nan 0.000 0.591 79 P HA -0.237 nan 4.420 nan 0.000 0.217 79 P C 1.491 178.669 177.300 -0.203 0.000 1.148 79 P CA 2.098 65.111 63.100 -0.146 0.000 0.834 79 P CB 0.164 31.906 31.700 0.070 0.000 0.783 80 K N -1.003 119.330 120.400 -0.111 0.000 2.148 80 K HA -0.144 4.175 4.320 -0.000 0.000 0.204 80 K C 1.256 177.750 176.600 -0.177 0.000 1.050 80 K CA 1.670 57.881 56.287 -0.126 0.000 0.942 80 K CB -0.621 31.810 32.500 -0.116 0.000 0.724 80 K HN 0.066 nan 8.250 nan 0.000 0.446 81 D N 1.431 121.717 120.400 -0.190 0.000 2.149 81 D HA 0.002 4.642 4.640 -0.000 0.000 0.206 81 D C 2.139 178.271 176.300 -0.281 0.000 0.967 81 D CA 1.401 55.294 54.000 -0.178 0.000 0.848 81 D CB -0.286 40.449 40.800 -0.109 0.000 0.998 81 D HN 0.344 nan 8.370 nan 0.000 0.474 82 A N 1.521 124.058 122.820 -0.471 0.000 1.917 82 A HA -0.177 4.143 4.320 -0.000 0.000 0.219 82 A C 2.324 179.496 177.584 -0.687 0.000 1.182 82 A CA 2.521 54.113 52.037 -0.742 0.000 0.633 82 A CB -0.766 17.399 19.000 -1.391 0.000 0.819 82 A HN 0.246 nan 8.150 nan 0.000 0.448 83 A N -0.642 121.845 122.820 -0.556 0.000 1.883 83 A HA -0.066 4.253 4.320 -0.000 0.000 0.217 83 A C 2.066 179.576 177.584 -0.123 0.000 1.186 83 A CA 1.683 53.625 52.037 -0.158 0.000 0.624 83 A CB -0.475 18.495 19.000 -0.050 0.000 0.822 83 A HN 0.407 nan 8.150 nan 0.000 0.444 84 L N -0.450 120.661 121.223 -0.188 0.000 2.156 84 L HA -0.065 4.274 4.340 -0.000 0.000 0.208 84 L C 2.448 179.268 176.870 -0.083 0.000 1.095 84 L CA 1.313 56.000 54.840 -0.256 0.000 0.770 84 L CB -1.124 40.737 42.059 -0.330 0.000 0.914 84 L HN 0.417 nan 8.230 nan 0.000 0.439 85 I N -0.985 119.583 120.570 -0.003 0.000 2.127 85 I HA -0.309 3.860 4.170 -0.000 0.000 0.241 85 I C 2.510 178.658 176.117 0.051 0.000 1.075 85 I CA 1.035 62.395 61.300 0.100 0.000 1.334 85 I CB -0.306 37.631 38.000 -0.106 0.000 1.040 85 I HN -0.004 nan 8.210 nan 0.000 0.405 86 V N 0.889 120.794 119.914 -0.014 0.000 2.295 86 V HA -0.312 3.808 4.120 -0.000 0.000 0.246 86 V C 2.651 178.742 176.094 -0.006 0.000 1.049 86 V CA 2.090 64.392 62.300 0.004 0.000 1.024 86 V CB -0.950 30.953 31.823 0.134 0.000 0.648 86 V HN 0.511 nan 8.190 nan 0.000 0.447 87 A N -1.078 121.751 122.820 0.015 0.000 1.855 87 A HA -0.197 4.122 4.320 -0.000 0.000 0.215 87 A C 2.086 179.736 177.584 0.111 0.000 1.191 87 A CA 1.844 53.921 52.037 0.067 0.000 0.613 87 A CB -0.684 18.366 19.000 0.083 0.000 0.829 87 A HN 0.548 nan 8.150 nan 0.000 0.442 88 Y N -0.834 119.286 120.300 -0.301 0.000 2.475 88 Y HA 0.283 4.833 4.550 -0.001 0.000 0.289 88 Y C 2.554 177.990 175.900 -0.774 0.000 1.121 88 Y CA -0.091 57.648 58.100 -0.603 0.000 1.257 88 Y CB -0.640 37.151 38.460 -1.115 0.000 1.026 88 Y HN 0.332 nan 8.280 nan 0.000 0.555 89 A N -0.779 121.775 122.820 -0.443 0.000 2.275 89 A HA 0.429 4.748 4.320 -0.000 0.000 0.212 89 A C 1.862 179.185 177.584 -0.436 0.000 1.201 89 A CA 0.571 52.055 52.037 -0.922 0.000 0.843 89 A CB -0.841 17.873 19.000 -0.478 0.000 0.873 89 A HN 0.433 nan 8.150 nan 0.000 0.492 90 G N 0.184 108.869 108.800 -0.193 0.000 2.295 90 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.287 90 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.287 90 G C 0.027 174.953 174.900 0.043 0.000 1.055 90 G CA 0.316 45.411 45.100 -0.008 0.000 0.922 90 G HN 0.519 nan 8.290 nan 0.000 0.503 91 I N 0.941 121.461 120.570 -0.083 0.000 2.598 91 I HA 0.279 4.449 4.170 -0.000 0.000 0.284 91 I C 0.700 176.846 176.117 0.047 0.000 1.140 91 I CA 0.523 61.779 61.300 -0.073 0.000 1.420 91 I CB 0.820 38.702 38.000 -0.198 0.000 1.387 91 I HN 0.189 nan 8.210 nan 0.000 0.553 92 S N 6.523 122.291 115.700 0.114 0.000 2.595 92 S HA 0.470 4.939 4.470 -0.000 0.000 0.281 92 S C -2.537 172.108 174.600 0.074 0.000 1.117 92 S CA -1.323 56.930 58.200 0.089 0.000 0.873 92 S CB 2.035 65.302 63.200 0.111 0.000 1.108 92 S HN 0.317 nan 8.310 nan 0.000 0.477 93 P HA 0.189 nan 4.420 nan 0.000 0.262 93 P C 0.928 178.256 177.300 0.047 0.000 1.182 93 P CA 1.366 64.484 63.100 0.029 0.000 0.761 93 P CB 0.104 31.814 31.700 0.016 0.000 0.795 94 G N 1.855 110.681 108.800 0.043 0.000 2.195 94 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.246 94 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.246 94 G C 0.124 175.078 174.900 0.090 0.000 0.984 94 G CA -0.236 44.894 45.100 0.050 0.000 0.633 94 G HN 0.489 nan 8.290 nan 0.000 0.525 95 D N -0.213 120.265 120.400 0.129 0.000 2.378 95 D HA 0.450 5.090 4.640 -0.000 0.000 0.238 95 D C -0.053 176.403 176.300 0.260 0.000 1.180 95 D CA 0.166 54.286 54.000 0.200 0.000 0.895 95 D CB 0.460 41.431 40.800 0.285 0.000 1.192 95 D HN 0.065 nan 8.370 nan 0.000 0.438 96 F N 2.164 122.159 119.950 0.075 0.000 2.402 96 F HA 0.465 4.992 4.527 -0.000 0.000 0.355 96 F C -0.867 174.991 175.800 0.096 0.000 1.123 96 F CA -1.320 56.719 58.000 0.065 0.000 1.021 96 F CB 0.127 39.151 39.000 0.041 0.000 1.160 96 F HN 0.145 nan 8.300 nan 0.000 0.451 97 I N 6.434 127.149 120.570 0.242 0.000 2.474 97 I HA 0.391 4.561 4.170 -0.000 0.000 0.294 97 I C -0.912 175.204 176.117 -0.001 0.000 1.005 97 I CA -1.159 60.191 61.300 0.083 0.000 1.113 97 I CB 2.128 40.216 38.000 0.147 0.000 1.289 97 I HN 0.181 nan 8.210 nan 0.000 0.436 98 V N 5.179 125.052 119.914 -0.068 0.000 2.394 98 V HA 0.343 4.463 4.120 -0.000 0.000 0.282 98 V C -0.186 175.927 176.094 0.031 0.000 1.031 98 V CA -0.370 61.934 62.300 0.007 0.000 0.881 98 V CB 1.482 33.281 31.823 -0.040 0.000 0.982 98 V HN 0.846 nan 8.190 nan 0.000 0.451 99 E N 4.876 125.127 120.200 0.085 0.000 2.312 99 E HA 0.894 5.244 4.350 -0.000 0.000 0.267 99 E C -0.918 175.727 176.600 0.074 0.000 0.894 99 E CA -0.670 55.754 56.400 0.041 0.000 0.773 99 E CB 2.335 32.051 29.700 0.028 0.000 1.241 99 E HN 0.862 nan 8.360 nan 0.000 0.432 100 A N 1.905 124.730 122.820 0.008 0.000 2.577 100 A HA 0.713 5.032 4.320 -0.000 0.000 0.297 100 A C -0.322 177.254 177.584 -0.014 0.000 1.060 100 A CA -0.436 51.611 52.037 0.017 0.000 0.697 100 A CB 1.312 20.292 19.000 -0.034 0.000 1.281 100 A HN 0.864 nan 8.150 nan 0.000 0.402 101 G N -0.339 108.463 108.800 0.002 0.000 2.476 101 G HA2 0.493 4.453 3.960 -0.000 0.000 0.286 101 G HA3 0.493 4.453 3.960 -0.000 0.000 0.286 101 G C 0.866 175.788 174.900 0.037 0.000 1.177 101 G CA 0.267 45.387 45.100 0.034 0.000 0.870 101 G HN 1.402 nan 8.290 nan 0.000 0.528 102 V N 1.847 121.798 119.914 0.062 0.000 2.407 102 V HA 0.144 4.264 4.120 -0.000 0.000 0.248 102 V C 2.191 178.295 176.094 0.017 0.000 1.055 102 V CA 3.015 65.345 62.300 0.050 0.000 1.049 102 V CB -1.068 30.799 31.823 0.073 0.000 0.662 102 V HN 1.797 nan 8.190 nan 0.000 0.455 103 G N -0.206 108.609 108.800 0.026 0.000 2.556 103 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.283 103 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.283 103 G C 0.856 175.669 174.900 -0.145 0.000 1.177 103 G CA 0.508 45.539 45.100 -0.114 0.000 0.978 103 G HN 0.667 nan 8.290 nan 0.000 0.554 104 S N 1.270 116.854 115.700 -0.193 0.000 2.558 104 S HA 0.376 4.846 4.470 -0.000 0.000 0.217 104 S C 1.951 176.537 174.600 -0.024 0.000 0.975 104 S CA 1.525 59.651 58.200 -0.123 0.000 0.912 104 S CB 0.205 63.309 63.200 -0.159 0.000 0.776 104 S HN 2.507 nan 8.310 nan 0.000 0.526 105 G N 0.848 109.642 108.800 -0.010 0.000 2.157 105 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.239 105 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.239 105 G C 0.858 175.789 174.900 0.051 0.000 0.982 105 G CA 0.350 45.478 45.100 0.047 0.000 0.650 105 G HN 0.601 nan 8.290 nan 0.000 0.527 106 A N -0.164 122.653 122.820 -0.005 0.000 1.858 106 A HA 0.266 4.586 4.320 -0.000 0.000 0.216 106 A C 2.375 179.975 177.584 0.027 0.000 1.190 106 A CA 2.311 54.352 52.037 0.006 0.000 0.617 106 A CB -0.361 18.586 19.000 -0.089 0.000 0.827 106 A HN 1.312 nan 8.150 nan 0.000 0.443 107 L N 0.067 121.258 121.223 -0.053 0.000 2.046 107 L HA -0.121 4.218 4.340 -0.000 0.000 0.208 107 L C 2.452 179.346 176.870 0.040 0.000 1.077 107 L CA 2.904 57.709 54.840 -0.059 0.000 0.747 107 L CB -1.232 40.736 42.059 -0.152 0.000 0.896 107 L HN 0.419 nan 8.230 nan 0.000 0.432 108 T N 0.146 114.722 114.554 0.037 0.000 2.684 108 T HA -0.225 4.125 4.350 -0.000 0.000 0.267 108 T C 2.015 176.764 174.700 0.082 0.000 1.036 108 T CA 1.907 64.042 62.100 0.059 0.000 1.148 108 T CB -0.450 68.462 68.868 0.072 0.000 0.863 108 T HN 0.309 nan 8.240 nan 0.000 0.436 109 L N -0.407 120.904 121.223 0.147 0.000 2.012 109 L HA -0.093 4.246 4.340 -0.000 0.000 0.210 109 L C 2.325 179.276 176.870 0.135 0.000 1.073 109 L CA 1.634 56.606 54.840 0.221 0.000 0.748 109 L CB -0.634 41.599 42.059 0.290 0.000 0.891 109 L HN 0.209 nan 8.230 nan 0.000 0.431 110 F N 0.633 120.592 119.950 0.015 0.000 2.069 110 F HA -0.276 4.251 4.527 -0.000 0.000 0.298 110 F C 2.348 178.097 175.800 -0.084 0.000 1.113 110 F CA 1.654 59.641 58.000 -0.022 0.000 1.214 110 F CB -0.063 38.916 39.000 -0.036 0.000 0.978 110 F HN -0.105 nan 8.300 nan 0.000 0.474 111 L N -0.544 120.791 121.223 0.187 0.000 2.056 111 L HA -0.169 4.171 4.340 -0.000 0.000 0.207 111 L C 2.760 179.564 176.870 -0.111 0.000 1.078 111 L CA 0.990 55.869 54.840 0.065 0.000 0.749 111 L CB -1.187 40.905 42.059 0.054 0.000 0.901 111 L HN 0.208 nan 8.230 nan 0.000 0.433 112 A N 0.234 122.918 122.820 -0.228 0.000 1.902 112 A HA -0.268 4.052 4.320 -0.000 0.000 0.217 112 A C 2.173 179.304 177.584 -0.755 0.000 1.181 112 A CA 2.079 53.822 52.037 -0.489 0.000 0.623 112 A CB -0.862 17.740 19.000 -0.664 0.000 0.818 112 A HN 0.540 nan 8.150 nan 0.000 0.443 113 N N -0.004 118.221 118.700 -0.791 0.000 2.084 113 N HA -0.157 4.583 4.740 -0.000 0.000 0.190 113 N C 1.653 176.988 175.510 -0.292 0.000 1.030 113 N CA 1.769 54.504 53.050 -0.525 0.000 0.849 113 N CB -0.161 38.188 38.487 -0.231 0.000 1.012 113 N HN 0.351 nan 8.380 nan 0.000 0.423 114 I N 1.725 122.147 120.570 -0.246 0.000 2.226 114 I HA -0.176 3.994 4.170 -0.000 0.000 0.245 114 I C 2.510 178.576 176.117 -0.086 0.000 1.100 114 I CA 0.872 62.088 61.300 -0.140 0.000 1.374 114 I CB -1.389 36.565 38.000 -0.077 0.000 1.057 114 I HN 0.124 nan 8.210 nan 0.000 0.413 115 V N -0.765 119.095 119.914 -0.089 0.000 3.041 115 V HA 0.358 4.477 4.120 -0.000 0.000 0.260 115 V C 1.181 177.246 176.094 -0.048 0.000 1.105 115 V CA 0.420 62.701 62.300 -0.032 0.000 1.125 115 V CB -1.294 30.538 31.823 0.014 0.000 0.730 115 V HN 0.536 nan 8.190 nan 0.000 0.479 116 G N 0.921 109.660 108.800 -0.102 0.000 2.828 116 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.463 116 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.463 116 G C -1.151 173.720 174.900 -0.048 0.000 1.394 116 G CA -0.060 44.999 45.100 -0.068 0.000 0.862 116 G HN 0.380 nan 8.290 nan 0.000 0.540 117 P HA 0.010 nan 4.420 nan 0.000 0.222 117 P C 0.966 178.264 177.300 -0.003 0.000 1.147 117 P CA 1.544 64.649 63.100 0.007 0.000 0.790 117 P CB 0.154 31.867 31.700 0.023 0.000 0.780 118 E N -0.297 119.898 120.200 -0.007 0.000 2.474 118 E HA 0.198 4.548 4.350 -0.000 0.000 0.195 118 E C 1.303 177.895 176.600 -0.013 0.000 1.039 118 E CA -0.046 56.347 56.400 -0.011 0.000 0.881 118 E CB -0.473 29.223 29.700 -0.007 0.000 0.970 118 E HN 0.205 nan 8.360 nan 0.000 0.486 119 G N 0.111 108.908 108.800 -0.005 0.000 2.557 119 G HA2 0.489 4.449 3.960 -0.000 0.000 0.292 119 G HA3 0.489 4.449 3.960 -0.000 0.000 0.292 119 G C -0.251 174.657 174.900 0.013 0.000 1.237 119 G CA -0.533 44.579 45.100 0.019 0.000 0.978 119 G HN -0.108 nan 8.290 nan 0.000 0.498 120 R N -1.170 119.374 120.500 0.074 0.000 2.651 120 R HA 0.477 4.816 4.340 -0.000 0.000 0.278 120 R C -1.587 174.841 176.300 0.213 0.000 1.010 120 R CA -0.634 55.522 56.100 0.093 0.000 0.896 120 R CB 2.017 32.313 30.300 -0.006 0.000 1.211 120 R HN 0.330 nan 8.270 nan 0.000 0.456 121 V N 2.458 122.461 119.914 0.148 0.000 2.487 121 V HA 0.441 4.561 4.120 -0.000 0.000 0.298 121 V C -0.168 176.017 176.094 0.152 0.000 1.028 121 V CA -0.904 61.487 62.300 0.153 0.000 0.860 121 V CB 2.181 34.050 31.823 0.076 0.000 0.991 121 V HN 0.406 nan 8.190 nan 0.000 0.427 122 V N 3.745 123.769 119.914 0.183 0.000 2.357 122 V HA 0.464 4.584 4.120 -0.000 0.000 0.284 122 V C 0.128 176.296 176.094 0.123 0.000 1.018 122 V CA -0.183 62.193 62.300 0.126 0.000 0.841 122 V CB 1.797 33.720 31.823 0.167 0.000 0.991 122 V HN 0.924 nan 8.190 nan 0.000 0.437 123 S N 4.809 120.546 115.700 0.061 0.000 2.456 123 S HA 0.647 5.117 4.470 -0.000 0.000 0.316 123 S C -0.779 173.856 174.600 0.058 0.000 1.089 123 S CA -0.477 57.784 58.200 0.103 0.000 1.101 123 S CB 0.625 63.867 63.200 0.071 0.000 0.995 123 S HN 0.552 nan 8.310 nan 0.000 0.468 124 Y N 1.709 121.997 120.300 -0.020 0.000 2.301 124 Y HA 0.564 5.114 4.550 -0.000 0.000 0.325 124 Y C 0.663 176.542 175.900 -0.034 0.000 1.203 124 Y CA -0.389 57.690 58.100 -0.036 0.000 1.255 124 Y CB 0.953 39.381 38.460 -0.054 0.000 1.232 124 Y HN 0.550 nan 8.280 nan 0.000 0.501 125 E N 2.170 122.430 120.200 0.101 0.000 2.352 125 E HA 0.277 4.627 4.350 -0.000 0.000 0.280 125 E C -0.667 175.947 176.600 0.024 0.000 0.930 125 E CA -0.515 55.922 56.400 0.063 0.000 0.765 125 E CB 1.029 30.769 29.700 0.067 0.000 1.219 125 E HN 0.572 nan 8.360 nan 0.000 0.434 126 I N -0.471 120.103 120.570 0.006 0.000 4.070 126 I HA 0.464 4.634 4.170 -0.000 0.000 0.328 126 I C 0.374 176.458 176.117 -0.056 0.000 1.298 126 I CA -0.377 60.907 61.300 -0.026 0.000 1.173 126 I CB 0.421 38.396 38.000 -0.041 0.000 1.051 126 I HN 0.049 nan 8.210 nan 0.000 0.409 127 R N 2.193 122.649 120.500 -0.074 0.000 2.229 127 R HA 0.224 4.564 4.340 -0.000 0.000 0.332 127 R C 0.337 176.553 176.300 -0.141 0.000 0.989 127 R CA -0.357 55.625 56.100 -0.196 0.000 0.842 127 R CB 1.365 31.368 30.300 -0.495 0.000 1.119 127 R HN 0.180 nan 8.270 nan 0.000 0.456 128 E N 1.355 121.486 120.200 -0.114 0.000 2.204 128 E HA -0.211 4.138 4.350 -0.000 0.000 0.194 128 E C 1.020 177.606 176.600 -0.023 0.000 0.989 128 E CA 1.237 57.605 56.400 -0.054 0.000 0.824 128 E CB -0.037 29.635 29.700 -0.047 0.000 0.756 128 E HN 0.605 nan 8.360 nan 0.000 0.477 129 D N 0.848 121.197 120.400 -0.085 0.000 2.144 129 D HA -0.198 4.442 4.640 -0.000 0.000 0.200 129 D C 1.811 178.211 176.300 0.166 0.000 0.978 129 D CA 0.915 54.910 54.000 -0.008 0.000 0.833 129 D CB -0.819 39.938 40.800 -0.071 0.000 0.961 129 D HN 0.365 nan 8.370 nan 0.000 0.470 130 F N 1.440 121.403 119.950 0.023 0.000 2.206 130 F HA 0.019 4.546 4.527 -0.001 0.000 0.298 130 F C 2.950 178.775 175.800 0.042 0.000 1.090 130 F CA 0.373 58.388 58.000 0.026 0.000 1.323 130 F CB -0.153 38.856 39.000 0.015 0.000 1.028 130 F HN 0.010 nan 8.300 nan 0.000 0.492 131 A N 0.600 123.544 122.820 0.206 0.000 1.908 131 A HA -0.291 4.029 4.320 -0.000 0.000 0.218 131 A C 2.027 179.722 177.584 0.185 0.000 1.181 131 A CA 2.171 54.288 52.037 0.134 0.000 0.627 131 A CB -0.635 18.385 19.000 0.033 0.000 0.818 131 A HN 0.252 nan 8.150 nan 0.000 0.445 132 K N -0.334 120.181 120.400 0.193 0.000 2.057 132 K HA -0.077 4.242 4.320 -0.000 0.000 0.206 132 K C 1.763 178.510 176.600 0.246 0.000 1.050 132 K CA 1.492 57.944 56.287 0.275 0.000 0.935 132 K CB -0.626 31.996 32.500 0.202 0.000 0.715 132 K HN 0.316 nan 8.250 nan 0.000 0.439 133 L N 0.600 121.936 121.223 0.188 0.000 1.989 133 L HA -0.066 4.274 4.340 -0.000 0.000 0.211 133 L C 2.153 179.096 176.870 0.121 0.000 1.071 133 L CA 2.395 57.309 54.840 0.124 0.000 0.749 133 L CB -1.156 40.972 42.059 0.116 0.000 0.890 133 L HN 0.238 nan 8.230 nan 0.000 0.431 134 A N -1.317 121.597 122.820 0.157 0.000 1.902 134 A HA -0.273 4.046 4.320 -0.000 0.000 0.217 134 A C 2.135 179.861 177.584 0.236 0.000 1.181 134 A CA 1.745 53.877 52.037 0.158 0.000 0.623 134 A CB -1.505 17.579 19.000 0.142 0.000 0.818 134 A HN 0.764 nan 8.150 nan 0.000 0.443 135 W N 1.267 122.599 121.300 0.053 0.000 2.355 135 W HA -0.130 4.530 4.660 -0.001 0.000 0.309 135 W C 1.929 178.484 176.519 0.059 0.000 1.206 135 W CA 1.760 59.136 57.345 0.052 0.000 1.284 135 W CB -0.264 29.219 29.460 0.038 0.000 1.145 135 W HN 0.362 nan 8.180 nan 0.000 0.502 136 E N 0.251 120.459 120.200 0.013 0.000 2.085 136 E HA -0.234 4.116 4.350 -0.000 0.000 0.194 136 E C 1.805 178.395 176.600 -0.018 0.000 0.994 136 E CA 1.558 57.874 56.400 -0.141 0.000 0.801 136 E CB -0.964 28.672 29.700 -0.108 0.000 0.743 136 E HN 0.379 nan 8.360 nan 0.000 0.453 137 N N 0.974 119.708 118.700 0.057 0.000 2.120 137 N HA -0.154 4.586 4.740 -0.000 0.000 0.188 137 N C 2.161 177.817 175.510 0.243 0.000 1.024 137 N CA 1.250 54.411 53.050 0.185 0.000 0.852 137 N CB -0.386 38.194 38.487 0.154 0.000 1.003 137 N HN 0.336 nan 8.380 nan 0.000 0.424 138 I N 0.155 120.827 120.570 0.171 0.000 2.252 138 I HA -0.147 4.022 4.170 -0.000 0.000 0.245 138 I C 1.802 177.944 176.117 0.041 0.000 1.102 138 I CA 1.474 62.867 61.300 0.157 0.000 1.385 138 I CB -0.143 37.999 38.000 0.237 0.000 1.064 138 I HN -0.111 nan 8.210 nan 0.000 0.414 139 K N 0.002 120.393 120.400 -0.016 0.000 2.032 139 K HA -0.237 4.083 4.320 -0.000 0.000 0.209 139 K C 1.909 178.467 176.600 -0.070 0.000 1.048 139 K CA 2.203 58.431 56.287 -0.097 0.000 0.927 139 K CB -0.654 31.686 32.500 -0.267 0.000 0.712 139 K HN 0.609 nan 8.250 nan 0.000 0.441 140 W N 1.546 122.717 121.300 -0.215 0.000 2.338 140 W HA -0.196 4.464 4.660 -0.001 0.000 0.304 140 W C 1.903 178.207 176.519 -0.359 0.000 1.212 140 W CA 1.952 59.185 57.345 -0.188 0.000 1.264 140 W CB -0.265 29.136 29.460 -0.098 0.000 1.142 140 W HN 0.040 nan 8.180 nan 0.000 0.512 141 A N 0.043 122.475 122.820 -0.646 0.000 2.206 141 A HA 0.334 4.654 4.320 -0.000 0.000 0.211 141 A C 1.792 178.490 177.584 -1.476 0.000 1.158 141 A CA 1.211 52.265 52.037 -1.637 0.000 0.761 141 A CB -1.169 17.097 19.000 -1.224 0.000 0.801 141 A HN 1.044 nan 8.150 nan 0.000 0.473 142 G N -2.015 106.307 108.800 -0.796 0.000 2.137 142 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.237 142 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.237 142 G C 0.298 174.993 174.900 -0.342 0.000 1.002 142 G CA 0.331 45.105 45.100 -0.542 0.000 0.702 142 G HN 0.569 nan 8.290 nan 0.000 0.515 143 F N -0.315 119.553 119.950 -0.136 0.000 2.639 143 F HA 0.231 4.758 4.527 -0.001 0.000 0.302 143 F C 1.848 177.646 175.800 -0.002 0.000 1.097 143 F CA -0.025 57.934 58.000 -0.068 0.000 1.294 143 F CB 0.541 39.501 39.000 -0.067 0.000 1.027 143 F HN 0.185 nan 8.300 nan 0.000 0.550 144 D N 1.398 121.893 120.400 0.158 0.000 2.221 144 D HA -0.221 4.419 4.640 -0.000 0.000 0.204 144 D C 1.912 178.294 176.300 0.138 0.000 0.982 144 D CA 1.807 55.908 54.000 0.168 0.000 0.857 144 D CB -0.013 40.872 40.800 0.143 0.000 0.934 144 D HN 0.379 nan 8.370 nan 0.000 0.475 145 D N -0.096 120.369 120.400 0.109 0.000 2.218 145 D HA -0.212 4.428 4.640 -0.000 0.000 0.204 145 D C 1.734 178.074 176.300 0.066 0.000 0.976 145 D CA 0.796 54.842 54.000 0.078 0.000 0.853 145 D CB -0.298 40.541 40.800 0.066 0.000 0.939 145 D HN 0.481 nan 8.370 nan 0.000 0.481 146 R N 0.224 120.772 120.500 0.080 0.000 2.446 146 R HA 0.305 4.645 4.340 -0.000 0.000 0.254 146 R C -0.049 176.280 176.300 0.047 0.000 0.918 146 R CA -0.202 55.922 56.100 0.040 0.000 1.069 146 R CB 0.647 30.949 30.300 0.003 0.000 1.194 146 R HN -0.060 nan 8.270 nan 0.000 0.534 147 V N 1.673 121.636 119.914 0.082 0.000 2.459 147 V HA 0.399 4.519 4.120 -0.000 0.000 0.295 147 V C -0.494 175.649 176.094 0.082 0.000 1.029 147 V CA -0.504 61.848 62.300 0.088 0.000 0.874 147 V CB 1.903 33.799 31.823 0.122 0.000 0.985 147 V HN 0.149 nan 8.190 nan 0.000 0.438 148 T N 5.797 120.379 114.554 0.046 0.000 2.812 148 T HA 0.616 4.966 4.350 -0.000 0.000 0.282 148 T C -0.337 174.333 174.700 -0.050 0.000 0.990 148 T CA -0.190 61.904 62.100 -0.011 0.000 0.960 148 T CB 1.104 69.954 68.868 -0.030 0.000 0.948 148 T HN 0.380 nan 8.240 nan 0.000 0.438 149 I N 3.498 124.008 120.570 -0.101 0.000 2.331 149 I HA 0.342 4.511 4.170 -0.000 0.000 0.292 149 I C 0.359 176.348 176.117 -0.214 0.000 0.998 149 I CA -0.550 60.671 61.300 -0.132 0.000 1.267 149 I CB 0.920 38.858 38.000 -0.104 0.000 1.386 149 I HN 0.296 nan 8.210 nan 0.000 0.476 150 K N 6.093 126.337 120.400 -0.261 0.000 2.206 150 K HA 0.407 4.726 4.320 -0.000 0.000 0.264 150 K C -0.813 175.663 176.600 -0.207 0.000 0.967 150 K CA -0.909 55.189 56.287 -0.316 0.000 0.844 150 K CB 2.147 34.291 32.500 -0.594 0.000 1.099 150 K HN 0.341 nan 8.250 nan 0.000 0.441 151 L N 4.286 125.416 121.223 -0.156 0.000 2.375 151 L HA 0.229 4.569 4.340 -0.000 0.000 0.276 151 L C -0.747 176.088 176.870 -0.060 0.000 1.162 151 L CA 0.738 55.524 54.840 -0.091 0.000 0.991 151 L CB -0.558 41.448 42.059 -0.088 0.000 1.315 151 L HN 0.541 nan 8.230 nan 0.000 0.431 152 K N 1.851 122.245 120.400 -0.011 0.000 2.578 152 K HA 0.218 4.538 4.320 -0.000 0.000 0.269 152 K C -1.669 175.009 176.600 0.129 0.000 0.941 152 K CA -0.748 55.574 56.287 0.058 0.000 0.847 152 K CB 1.364 33.911 32.500 0.078 0.000 1.397 152 K HN 0.229 nan 8.250 nan 0.000 0.422 153 D N 4.029 124.468 120.400 0.065 0.000 2.336 153 D HA 0.088 4.728 4.640 -0.000 0.000 0.249 153 D C 0.790 177.058 176.300 -0.054 0.000 1.213 153 D CA -0.016 53.968 54.000 -0.027 0.000 0.870 153 D CB 0.907 41.689 40.800 -0.029 0.000 1.076 153 D HN 0.615 nan 8.370 nan 0.000 0.483 154 I N 4.172 124.627 120.570 -0.192 0.000 2.756 154 I HA -0.215 3.955 4.170 -0.000 0.000 0.262 154 I C 1.100 177.175 176.117 -0.070 0.000 1.225 154 I CA 0.595 61.696 61.300 -0.332 0.000 1.472 154 I CB 0.059 37.747 38.000 -0.520 0.000 1.094 154 I HN 0.514 nan 8.210 nan 0.000 0.454 155 Y N 0.302 120.607 120.300 0.008 0.000 2.483 155 Y HA -0.163 4.387 4.550 -0.000 0.000 0.291 155 Y C 2.111 178.103 175.900 0.153 0.000 1.143 155 Y CA -0.081 58.080 58.100 0.101 0.000 1.289 155 Y CB 0.005 38.504 38.460 0.065 0.000 0.983 155 Y HN 0.202 nan 8.280 nan 0.000 0.556 156 E N 0.110 120.395 120.200 0.141 0.000 2.478 156 E HA 0.200 4.550 4.350 -0.000 0.000 0.194 156 E C 0.927 177.389 176.600 -0.230 0.000 1.045 156 E CA 0.571 56.997 56.400 0.043 0.000 0.868 156 E CB 0.554 30.275 29.700 0.035 0.000 0.885 156 E HN 0.461 nan 8.360 nan 0.000 0.505 157 G N 0.446 108.925 108.800 -0.534 0.000 2.333 157 G HA2 0.125 4.085 3.960 -0.000 0.000 0.330 157 G HA3 0.125 4.085 3.960 -0.000 0.000 0.330 157 G C -1.362 173.268 174.900 -0.451 0.000 1.465 157 G CA -1.016 43.564 45.100 -0.867 0.000 0.996 157 G HN 0.009 nan 8.290 nan 0.000 0.655 158 I N 0.688 121.059 120.570 -0.331 0.000 2.362 158 I HA 0.322 4.492 4.170 -0.000 0.000 0.289 158 I C 1.171 177.284 176.117 -0.007 0.000 0.994 158 I CA -0.596 60.617 61.300 -0.145 0.000 1.158 158 I CB 1.959 39.892 38.000 -0.112 0.000 1.315 158 I HN 0.764 nan 8.210 nan 0.000 0.451 159 E N 3.755 124.020 120.200 0.109 0.000 2.152 159 E HA -0.089 4.261 4.350 -0.000 0.000 0.192 159 E C 0.176 176.840 176.600 0.106 0.000 0.983 159 E CA 1.144 57.604 56.400 0.100 0.000 0.818 159 E CB 0.244 30.018 29.700 0.124 0.000 0.758 159 E HN 0.518 nan 8.360 nan 0.000 0.467 160 E N 0.889 121.168 120.200 0.133 0.000 2.404 160 E HA 0.187 4.537 4.350 -0.000 0.000 0.261 160 E C -0.459 176.190 176.600 0.082 0.000 1.074 160 E CA 0.442 56.930 56.400 0.146 0.000 0.917 160 E CB 0.786 30.547 29.700 0.101 0.000 0.965 160 E HN 0.136 nan 8.360 nan 0.000 0.433 161 E N 1.048 121.334 120.200 0.144 0.000 2.312 161 E HA 0.314 4.664 4.350 -0.000 0.000 0.267 161 E C -0.818 175.868 176.600 0.143 0.000 0.894 161 E CA -0.864 55.600 56.400 0.107 0.000 0.773 161 E CB 1.368 31.131 29.700 0.104 0.000 1.241 161 E HN 0.502 nan 8.360 nan 0.000 0.432 162 N N -0.197 118.552 118.700 0.081 0.000 2.727 162 N HA -0.196 4.543 4.740 -0.000 0.000 0.249 162 N C -0.270 175.293 175.510 0.089 0.000 1.048 162 N CA 0.494 53.597 53.050 0.088 0.000 0.714 162 N CB -1.243 37.318 38.487 0.122 0.000 0.959 162 N HN 0.267 nan 8.380 nan 0.000 0.544 163 V N -2.736 117.128 119.914 -0.083 0.000 2.834 163 V HA 0.235 4.354 4.120 -0.000 0.000 0.301 163 V C 1.133 177.135 176.094 -0.154 0.000 1.066 163 V CA -0.122 62.000 62.300 -0.296 0.000 1.052 163 V CB 1.618 33.031 31.823 -0.683 0.000 1.021 163 V HN 0.085 nan 8.190 nan 0.000 0.480 164 D N 1.011 121.315 120.400 -0.161 0.000 2.162 164 D HA 0.046 4.686 4.640 -0.000 0.000 0.203 164 D C 0.189 176.128 176.300 -0.602 0.000 0.967 164 D CA 1.541 55.336 54.000 -0.341 0.000 0.840 164 D CB 0.056 40.663 40.800 -0.321 0.000 0.972 164 D HN 0.777 nan 8.370 nan 0.000 0.482 165 H N -0.855 118.256 119.070 0.069 0.000 3.029 165 H HA 0.334 4.889 4.556 -0.000 0.000 0.358 165 H C -0.955 174.383 175.328 0.017 0.000 1.129 165 H CA -0.524 55.590 56.048 0.110 0.000 1.230 165 H CB 1.862 31.699 29.762 0.125 0.000 1.827 165 H HN -0.278 nan 8.280 nan 0.000 0.530 166 V N 4.646 124.641 119.914 0.135 0.000 2.384 166 V HA 0.379 4.499 4.120 -0.000 0.000 0.287 166 V C 0.233 176.253 176.094 -0.122 0.000 1.020 166 V CA -0.447 61.857 62.300 0.007 0.000 0.850 166 V CB 1.387 33.237 31.823 0.044 0.000 0.987 166 V HN 0.516 nan 8.190 nan 0.000 0.436 167 I N 6.458 126.950 120.570 -0.130 0.000 2.439 167 I HA 0.483 4.653 4.170 -0.000 0.000 0.285 167 I C -0.842 175.163 176.117 -0.188 0.000 1.021 167 I CA -0.301 60.889 61.300 -0.184 0.000 1.091 167 I CB 1.652 39.590 38.000 -0.103 0.000 1.242 167 I HN 0.349 nan 8.210 nan 0.000 0.439 168 L N 5.601 126.670 121.223 -0.256 0.000 2.341 168 L HA 0.564 4.904 4.340 -0.000 0.000 0.278 168 L C -0.826 175.998 176.870 -0.076 0.000 1.005 168 L CA -0.499 54.242 54.840 -0.165 0.000 0.818 168 L CB 1.950 43.890 42.059 -0.199 0.000 1.259 168 L HN 0.470 nan 8.230 nan 0.000 0.418 169 D N 4.445 124.832 120.400 -0.021 0.000 2.363 169 D HA 0.528 5.168 4.640 -0.000 0.000 0.258 169 D C -1.313 175.025 176.300 0.064 0.000 1.259 169 D CA -0.003 54.034 54.000 0.061 0.000 0.921 169 D CB 0.676 41.459 40.800 -0.028 0.000 1.201 169 D HN 0.314 nan 8.370 nan 0.000 0.524 170 L N 3.230 124.507 121.223 0.090 0.000 2.434 170 L HA 0.406 4.746 4.340 -0.000 0.000 0.260 170 L C -1.611 175.345 176.870 0.144 0.000 0.983 170 L CA -2.042 52.861 54.840 0.106 0.000 0.820 170 L CB 2.678 44.815 42.059 0.130 0.000 1.361 170 L HN 0.039 nan 8.230 nan 0.000 0.410 171 P HA -0.087 nan 4.420 nan 0.000 0.218 171 P C -0.311 177.070 177.300 0.134 0.000 1.149 171 P CA 1.206 64.394 63.100 0.147 0.000 0.817 171 P CB 0.305 32.093 31.700 0.147 0.000 0.785 172 Q N -0.848 119.069 119.800 0.195 0.000 3.075 172 Q HA 0.171 4.511 4.340 -0.000 0.000 0.318 172 Q C -1.919 174.125 176.000 0.072 0.000 0.907 172 Q CA -1.515 54.321 55.803 0.055 0.000 0.882 172 Q CB 1.094 29.749 28.738 -0.139 0.000 1.386 172 Q HN 0.222 nan 8.270 nan 0.000 0.408 173 P HA -0.247 nan 4.420 nan 0.000 0.221 173 P C 1.032 178.408 177.300 0.127 0.000 1.145 173 P CA 1.258 64.457 63.100 0.165 0.000 0.795 173 P CB 0.344 32.132 31.700 0.148 0.000 0.775 174 E N 1.512 121.715 120.200 0.005 0.000 2.209 174 E HA -0.198 4.152 4.350 -0.000 0.000 0.196 174 E C 1.576 178.075 176.600 -0.169 0.000 0.993 174 E CA 1.015 57.356 56.400 -0.098 0.000 0.819 174 E CB -0.907 28.735 29.700 -0.097 0.000 0.745 174 E HN 0.313 nan 8.360 nan 0.000 0.477 175 R N 0.580 120.959 120.500 -0.202 0.000 2.323 175 R HA 0.089 4.429 4.340 -0.000 0.000 0.198 175 R C 1.459 177.684 176.300 -0.125 0.000 0.988 175 R CA 0.508 56.438 56.100 -0.283 0.000 1.041 175 R CB 0.242 30.135 30.300 -0.678 0.000 0.926 175 R HN 0.076 nan 8.270 nan 0.000 0.476 176 V N -1.206 118.696 119.914 -0.021 0.000 3.645 176 V HA -0.007 4.112 4.120 -0.000 0.000 0.275 176 V C 1.893 177.952 176.094 -0.059 0.000 1.356 176 V CA 0.250 62.599 62.300 0.080 0.000 1.051 176 V CB 0.869 32.839 31.823 0.245 0.000 0.828 176 V HN -0.006 nan 8.190 nan 0.000 0.441 177 V N 0.907 120.640 119.914 -0.300 0.000 2.282 177 V HA -0.343 3.777 4.120 -0.000 0.000 0.249 177 V C 2.472 178.157 176.094 -0.681 0.000 1.057 177 V CA 2.828 64.728 62.300 -0.667 0.000 1.032 177 V CB -0.400 30.883 31.823 -0.901 0.000 0.645 177 V HN 0.698 nan 8.190 nan 0.000 0.447 178 E N -0.900 118.790 120.200 -0.849 0.000 2.051 178 E HA -0.249 4.100 4.350 -0.000 0.000 0.192 178 E C 2.281 178.710 176.600 -0.286 0.000 0.991 178 E CA 1.385 57.347 56.400 -0.730 0.000 0.799 178 E CB -0.105 29.300 29.700 -0.493 0.000 0.748 178 E HN 0.719 nan 8.360 nan 0.000 0.449 179 H N -0.150 118.839 119.070 -0.135 0.000 2.352 179 H HA -0.085 4.470 4.556 -0.000 0.000 0.299 179 H C 1.979 177.294 175.328 -0.022 0.000 1.097 179 H CA 1.410 57.425 56.048 -0.055 0.000 1.311 179 H CB -0.620 29.117 29.762 -0.042 0.000 1.377 179 H HN 0.333 nan 8.280 nan 0.000 0.504 180 A N 1.143 124.040 122.820 0.129 0.000 1.930 180 A HA -0.010 4.310 4.320 -0.000 0.000 0.217 180 A C 2.711 180.392 177.584 0.162 0.000 1.175 180 A CA 1.568 53.722 52.037 0.195 0.000 0.627 180 A CB -0.804 18.449 19.000 0.422 0.000 0.815 180 A HN 0.430 nan 8.150 nan 0.000 0.443 181 A N -0.083 122.789 122.820 0.086 0.000 1.940 181 A HA -0.213 4.107 4.320 -0.000 0.000 0.219 181 A C 2.144 179.727 177.584 -0.002 0.000 1.176 181 A CA 2.093 54.098 52.037 -0.053 0.000 0.631 181 A CB -0.429 18.469 19.000 -0.169 0.000 0.814 181 A HN 0.564 nan 8.150 nan 0.000 0.446 182 K N -0.622 119.799 120.400 0.035 0.000 2.062 182 K HA 0.040 4.359 4.320 -0.000 0.000 0.205 182 K C 2.111 178.736 176.600 0.042 0.000 1.051 182 K CA 1.027 57.347 56.287 0.055 0.000 0.941 182 K CB -0.263 32.282 32.500 0.075 0.000 0.719 182 K HN 0.356 nan 8.250 nan 0.000 0.440 183 A N 1.304 124.149 122.820 0.043 0.000 1.929 183 A HA 0.076 4.396 4.320 -0.000 0.000 0.216 183 A C 0.989 178.572 177.584 -0.002 0.000 1.176 183 A CA 0.381 52.430 52.037 0.019 0.000 0.628 183 A CB -0.291 18.713 19.000 0.006 0.000 0.816 183 A HN 0.244 nan 8.150 nan 0.000 0.444 184 L N 1.539 122.771 121.223 0.014 0.000 2.416 184 L HA 0.107 4.447 4.340 -0.000 0.000 0.272 184 L C 0.531 177.389 176.870 -0.019 0.000 1.161 184 L CA -0.516 54.325 54.840 0.000 0.000 0.845 184 L CB 0.758 42.847 42.059 0.049 0.000 1.119 184 L HN 0.421 nan 8.230 nan 0.000 0.464 185 K N 3.349 123.734 120.400 -0.025 0.000 2.230 185 K HA 0.267 4.587 4.320 -0.000 0.000 0.253 185 K C -2.455 174.117 176.600 -0.045 0.000 1.008 185 K CA -1.751 54.522 56.287 -0.023 0.000 0.910 185 K CB -0.448 32.049 32.500 -0.005 0.000 0.994 185 K HN 0.204 nan 8.250 nan 0.000 0.495 186 P HA -0.080 nan 4.420 nan 0.000 0.258 186 P C 0.647 177.910 177.300 -0.062 0.000 1.172 186 P CA 1.301 64.362 63.100 -0.064 0.000 0.762 186 P CB 0.252 31.924 31.700 -0.047 0.000 0.764 187 G N 2.125 110.868 108.800 -0.095 0.000 2.199 187 G HA2 -0.176 3.783 3.960 -0.000 0.000 0.254 187 G HA3 -0.176 3.783 3.960 -0.000 0.000 0.254 187 G C 0.619 175.436 174.900 -0.138 0.000 0.982 187 G CA -0.149 44.885 45.100 -0.111 0.000 0.632 187 G HN 0.885 nan 8.290 nan 0.000 0.529 188 G N -0.549 108.192 108.800 -0.100 0.000 2.636 188 G HA2 0.504 4.463 3.960 -0.000 0.000 0.246 188 G HA3 0.504 4.463 3.960 -0.000 0.000 0.246 188 G C -0.403 174.479 174.900 -0.030 0.000 1.216 188 G CA -0.392 44.672 45.100 -0.059 0.000 0.854 188 G HN 0.291 nan 8.290 nan 0.000 0.572 189 F N -0.443 119.659 119.950 0.253 0.000 2.443 189 F HA 0.426 4.953 4.527 -0.001 0.000 0.335 189 F C 0.013 176.034 175.800 0.367 0.000 1.104 189 F CA -0.625 57.611 58.000 0.394 0.000 1.013 189 F CB 1.938 41.233 39.000 0.491 0.000 1.136 189 F HN 0.400 nan 8.300 nan 0.000 0.470 190 F N 4.173 124.338 119.950 0.359 0.000 2.411 190 F HA 0.677 5.204 4.527 -0.001 0.000 0.350 190 F C -1.010 174.859 175.800 0.116 0.000 1.114 190 F CA -0.599 57.500 58.000 0.165 0.000 1.135 190 F CB 0.613 39.575 39.000 -0.064 0.000 1.120 190 F HN 0.114 nan 8.300 nan 0.000 0.495 191 V N 5.058 124.694 119.914 -0.464 0.000 2.760 191 V HA 0.835 4.955 4.120 -0.000 0.000 0.309 191 V C -0.781 174.909 176.094 -0.675 0.000 1.077 191 V CA -0.776 61.223 62.300 -0.501 0.000 0.910 191 V CB 1.407 32.985 31.823 -0.409 0.000 1.008 191 V HN 1.015 nan 8.190 nan 0.000 0.424 192 A N 3.609 126.133 122.820 -0.493 0.000 2.381 192 A HA 0.761 5.080 4.320 -0.000 0.000 0.299 192 A C -1.647 175.859 177.584 -0.129 0.000 1.049 192 A CA -0.531 51.326 52.037 -0.301 0.000 0.715 192 A CB 1.224 20.109 19.000 -0.191 0.000 1.222 192 A HN 1.011 nan 8.150 nan 0.000 0.428 193 Y N 2.618 122.807 120.300 -0.185 0.000 2.326 193 Y HA 0.592 5.142 4.550 -0.000 0.000 0.337 193 Y C 0.157 176.033 175.900 -0.041 0.000 1.023 193 Y CA 0.281 58.308 58.100 -0.122 0.000 1.143 193 Y CB 1.474 39.849 38.460 -0.143 0.000 1.183 193 Y HN 0.748 nan 8.280 nan 0.000 0.485 194 T N 4.652 118.941 114.554 -0.441 0.000 3.011 194 T HA 0.313 4.663 4.350 -0.000 0.000 0.303 194 T C -2.601 171.933 174.700 -0.277 0.000 0.997 194 T CA -1.997 59.955 62.100 -0.247 0.000 1.007 194 T CB 1.937 70.794 68.868 -0.018 0.000 1.017 194 T HN 0.341 nan 8.240 nan 0.000 0.443 195 P HA 0.045 nan 4.420 nan 0.000 0.216 195 P C 0.099 177.518 177.300 0.198 0.000 1.150 195 P CA 0.454 63.513 63.100 -0.067 0.000 0.837 195 P CB 0.101 31.803 31.700 0.004 0.000 0.786 196 C N -0.803 118.601 119.300 0.172 0.000 2.391 196 C HA 0.273 4.733 4.460 -0.000 0.000 0.339 196 C C 2.182 177.279 174.990 0.178 0.000 1.205 196 C CA -0.022 59.100 59.018 0.173 0.000 1.937 196 C CB 0.972 28.759 27.740 0.079 0.000 2.341 196 C HN 0.249 nan 8.230 nan 0.000 0.516 197 S N 1.758 117.522 115.700 0.108 0.000 2.453 197 S HA -0.136 4.334 4.470 -0.000 0.000 0.231 197 S C 1.057 175.599 174.600 -0.096 0.000 1.005 197 S CA 1.430 59.550 58.200 -0.134 0.000 0.949 197 S CB -0.595 62.499 63.200 -0.177 0.000 0.774 197 S HN 0.829 nan 8.310 nan 0.000 0.510 198 N N 2.342 121.024 118.700 -0.030 0.000 2.120 198 N HA -0.084 4.656 4.740 -0.000 0.000 0.188 198 N C 1.918 177.421 175.510 -0.012 0.000 1.024 198 N CA 1.623 54.660 53.050 -0.022 0.000 0.852 198 N CB -0.464 38.021 38.487 -0.004 0.000 1.003 198 N HN 0.571 nan 8.380 nan 0.000 0.424 199 Q N 0.156 119.960 119.800 0.007 0.000 2.084 199 Q HA -0.082 4.258 4.340 -0.000 0.000 0.202 199 Q C 1.976 177.987 176.000 0.019 0.000 0.978 199 Q CA 1.217 57.032 55.803 0.019 0.000 0.844 199 Q CB -0.141 28.619 28.738 0.037 0.000 0.898 199 Q HN 0.212 nan 8.270 nan 0.000 0.426 200 V N 0.866 120.775 119.914 -0.009 0.000 2.332 200 V HA -0.314 3.806 4.120 -0.000 0.000 0.248 200 V C 2.171 178.292 176.094 0.044 0.000 1.055 200 V CA 1.908 64.211 62.300 0.006 0.000 1.038 200 V CB -0.518 31.200 31.823 -0.176 0.000 0.651 200 V HN 0.412 nan 8.190 nan 0.000 0.450 201 M N -0.810 118.769 119.600 -0.035 0.000 2.086 201 M HA -0.170 4.310 4.480 -0.000 0.000 0.261 201 M C 2.459 178.774 176.300 0.025 0.000 1.067 201 M CA 1.908 57.193 55.300 -0.025 0.000 1.116 201 M CB -0.535 32.035 32.600 -0.051 0.000 1.348 201 M HN 0.149 nan 8.290 nan 0.000 0.407 202 R N 0.145 120.652 120.500 0.012 0.000 2.091 202 R HA -0.162 4.177 4.340 -0.000 0.000 0.238 202 R C 2.210 178.517 176.300 0.011 0.000 1.136 202 R CA 1.294 57.398 56.100 0.007 0.000 0.959 202 R CB -0.686 29.610 30.300 -0.006 0.000 0.856 202 R HN 0.251 nan 8.270 nan 0.000 0.437 203 L N 0.344 121.585 121.223 0.029 0.000 2.017 203 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 203 L C 2.079 178.933 176.870 -0.027 0.000 1.073 203 L CA 1.896 56.736 54.840 0.001 0.000 0.745 203 L CB -0.645 41.436 42.059 0.036 0.000 0.894 203 L HN 0.233 nan 8.230 nan 0.000 0.432 204 H N -0.721 118.324 119.070 -0.042 0.000 2.387 204 H HA -0.172 4.384 4.556 -0.000 0.000 0.299 204 H C 2.056 177.367 175.328 -0.028 0.000 1.090 204 H CA 1.598 57.624 56.048 -0.036 0.000 1.332 204 H CB 0.257 30.003 29.762 -0.027 0.000 1.386 204 H HN 0.575 nan 8.280 nan 0.000 0.516 205 E N 1.231 121.483 120.200 0.086 0.000 2.077 205 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 205 E C 2.239 178.856 176.600 0.027 0.000 0.989 205 E CA 1.282 57.709 56.400 0.044 0.000 0.800 205 E CB 0.160 29.875 29.700 0.025 0.000 0.746 205 E HN 0.068 nan 8.360 nan 0.000 0.452 206 K N 0.728 121.128 120.400 -0.001 0.000 2.026 206 K HA -0.109 4.211 4.320 -0.000 0.000 0.208 206 K C 2.096 178.711 176.600 0.025 0.000 1.048 206 K CA 1.376 57.665 56.287 0.003 0.000 0.929 206 K CB -0.431 32.017 32.500 -0.087 0.000 0.713 206 K HN 0.213 nan 8.250 nan 0.000 0.439 207 L N 0.263 121.422 121.223 -0.105 0.000 2.131 207 L HA -0.139 4.201 4.340 -0.000 0.000 0.210 207 L C 2.498 179.395 176.870 0.044 0.000 1.092 207 L CA 1.263 56.026 54.840 -0.129 0.000 0.759 207 L CB -0.329 41.533 42.059 -0.328 0.000 0.903 207 L HN 0.161 nan 8.230 nan 0.000 0.435 208 R N -0.122 120.406 120.500 0.047 0.000 2.081 208 R HA -0.205 4.135 4.340 -0.000 0.000 0.235 208 R C 2.206 178.549 176.300 0.072 0.000 1.131 208 R CA 1.531 57.672 56.100 0.069 0.000 0.960 208 R CB -0.365 29.969 30.300 0.057 0.000 0.856 208 R HN 0.416 nan 8.270 nan 0.000 0.436 209 E N 0.326 120.567 120.200 0.069 0.000 2.097 209 E HA -0.196 4.154 4.350 -0.000 0.000 0.196 209 E C 0.429 176.985 176.600 -0.073 0.000 1.000 209 E CA 1.226 57.626 56.400 -0.001 0.000 0.804 209 E CB 0.014 29.725 29.700 0.019 0.000 0.740 209 E HN 0.224 nan 8.360 nan 0.000 0.454 210 F N 1.135 121.098 119.950 0.022 0.000 2.798 210 F HA 0.159 4.686 4.527 -0.001 0.000 0.291 210 F C 1.520 177.493 175.800 0.289 0.000 1.174 210 F CA -0.009 58.064 58.000 0.122 0.000 1.392 210 F CB 0.262 39.271 39.000 0.016 0.000 0.966 210 F HN 0.018 nan 8.300 nan 0.000 0.509 211 K N -1.000 119.561 120.400 0.268 0.000 2.360 211 K HA -0.148 4.172 4.320 -0.000 0.000 0.201 211 K C 0.339 177.043 176.600 0.173 0.000 1.046 211 K CA 1.570 57.982 56.287 0.209 0.000 0.945 211 K CB -0.113 32.454 32.500 0.112 0.000 0.750 211 K HN 0.098 nan 8.250 nan 0.000 0.464 212 D N -0.177 120.322 120.400 0.165 0.000 2.340 212 D HA 0.011 4.651 4.640 -0.000 0.000 0.220 212 D C 0.371 176.549 176.300 -0.204 0.000 1.039 212 D CA 0.517 54.490 54.000 -0.045 0.000 0.866 212 D CB 0.091 40.788 40.800 -0.172 0.000 0.913 212 D HN 0.406 nan 8.370 nan 0.000 0.523 213 Y N -1.678 118.614 120.300 -0.013 0.000 2.430 213 Y HA 0.271 4.820 4.550 -0.001 0.000 0.254 213 Y C 0.207 175.813 175.900 -0.491 0.000 1.088 213 Y CA -0.250 57.714 58.100 -0.225 0.000 1.267 213 Y CB 0.714 39.065 38.460 -0.181 0.000 1.204 213 Y HN -0.227 nan 8.280 nan 0.000 0.515 214 F N -0.449 119.583 119.950 0.137 0.000 2.588 214 F HA 0.482 5.009 4.527 -0.000 0.000 0.314 214 F C -0.022 175.793 175.800 0.024 0.000 1.069 214 F CA -1.448 56.581 58.000 0.048 0.000 0.931 214 F CB 1.400 40.410 39.000 0.017 0.000 1.260 214 F HN -0.316 nan 8.300 nan 0.000 0.465 215 M N 1.007 120.724 119.600 0.195 0.000 2.103 215 M HA 0.178 4.658 4.480 -0.000 0.000 0.291 215 M C 0.223 176.610 176.300 0.146 0.000 1.216 215 M CA -0.297 55.078 55.300 0.126 0.000 1.132 215 M CB 0.378 33.024 32.600 0.077 0.000 1.396 215 M HN 0.466 nan 8.290 nan 0.000 0.479 216 K N 2.071 122.539 120.400 0.113 0.000 2.491 216 K HA 0.073 4.393 4.320 -0.000 0.000 0.279 216 K C -2.333 174.347 176.600 0.134 0.000 1.026 216 K CA -1.030 55.325 56.287 0.112 0.000 1.070 216 K CB 0.054 32.613 32.500 0.097 0.000 0.887 216 K HN 0.177 nan 8.250 nan 0.000 0.481 217 P HA 0.149 nan 4.420 nan 0.000 0.274 217 P C -1.345 176.089 177.300 0.224 0.000 1.237 217 P CA -0.329 62.837 63.100 0.109 0.000 0.793 217 P CB 0.782 32.393 31.700 -0.148 0.000 0.977 218 R N -0.190 120.489 120.500 0.299 0.000 2.575 218 R HA 0.673 5.013 4.340 -0.000 0.000 0.293 218 R C -1.382 175.168 176.300 0.416 0.000 0.983 218 R CA -0.328 55.969 56.100 0.329 0.000 0.887 218 R CB 1.100 31.563 30.300 0.272 0.000 1.184 218 R HN 0.323 nan 8.270 nan 0.000 0.445 219 T N 5.945 120.711 114.554 0.353 0.000 2.824 219 T HA 0.545 4.895 4.350 -0.000 0.000 0.282 219 T C -0.327 174.548 174.700 0.291 0.000 0.993 219 T CA -0.606 61.692 62.100 0.330 0.000 0.967 219 T CB 0.707 69.731 68.868 0.260 0.000 0.960 219 T HN 0.624 nan 8.240 nan 0.000 0.441 220 I N 0.971 121.737 120.570 0.327 0.000 3.042 220 I HA 0.791 4.961 4.170 -0.000 0.000 0.310 220 I C -1.231 175.035 176.117 0.249 0.000 1.117 220 I CA -1.151 60.312 61.300 0.272 0.000 1.003 220 I CB 2.604 40.759 38.000 0.259 0.000 1.228 220 I HN 0.534 nan 8.210 nan 0.000 0.443 221 N N 2.585 121.385 118.700 0.167 0.000 2.242 221 N HA 0.535 5.275 4.740 -0.000 0.000 0.292 221 N C -1.647 173.849 175.510 -0.024 0.000 1.125 221 N CA -0.661 52.405 53.050 0.027 0.000 0.783 221 N CB 2.796 41.237 38.487 -0.076 0.000 1.558 221 N HN 0.680 nan 8.380 nan 0.000 0.472 222 V N 0.847 120.702 119.914 -0.098 0.000 2.555 222 V HA 0.662 4.782 4.120 -0.000 0.000 0.302 222 V C -1.501 174.484 176.094 -0.182 0.000 1.038 222 V CA -0.634 61.593 62.300 -0.121 0.000 0.887 222 V CB 1.249 32.992 31.823 -0.133 0.000 0.991 222 V HN 0.594 nan 8.190 nan 0.000 0.434 223 L N 6.358 127.447 121.223 -0.223 0.000 2.362 223 L HA 0.665 5.005 4.340 -0.000 0.000 0.275 223 L C -0.457 176.098 176.870 -0.526 0.000 0.998 223 L CA -0.275 54.324 54.840 -0.401 0.000 0.820 223 L CB 2.188 43.960 42.059 -0.478 0.000 1.270 223 L HN 0.542 nan 8.230 nan 0.000 0.415 224 V N 3.908 123.507 119.914 -0.524 0.000 2.357 224 V HA 0.431 4.551 4.120 -0.000 0.000 0.284 224 V C -0.406 175.386 176.094 -0.503 0.000 1.018 224 V CA -0.545 61.509 62.300 -0.410 0.000 0.841 224 V CB 1.074 32.776 31.823 -0.202 0.000 0.991 224 V HN 0.393 nan 8.190 nan 0.000 0.437 225 F N 2.266 122.206 119.950 -0.016 0.000 2.404 225 F HA 0.396 4.923 4.527 -0.000 0.000 0.345 225 F C 0.666 176.460 175.800 -0.010 0.000 1.110 225 F CA -0.468 57.524 58.000 -0.013 0.000 1.130 225 F CB 0.904 39.899 39.000 -0.008 0.000 1.129 225 F HN 0.460 nan 8.300 nan 0.000 0.500 226 D N 2.300 122.801 120.400 0.169 0.000 2.302 226 D HA 0.188 4.828 4.640 -0.000 0.000 0.248 226 D C -0.476 175.881 176.300 0.096 0.000 1.094 226 D CA -0.239 53.821 54.000 0.100 0.000 0.897 226 D CB 0.752 41.587 40.800 0.059 0.000 1.200 226 D HN 0.299 nan 8.370 nan 0.000 0.429 227 Q N 1.609 121.448 119.800 0.064 0.000 2.256 227 Q HA 0.266 4.606 4.340 -0.000 0.000 0.257 227 Q C -0.636 175.380 176.000 0.026 0.000 0.936 227 Q CA -0.375 55.453 55.803 0.041 0.000 0.903 227 Q CB 1.853 30.611 28.738 0.034 0.000 1.263 227 Q HN 0.497 nan 8.270 nan 0.000 0.440 228 E N 1.702 121.912 120.200 0.017 0.000 2.146 228 E HA 0.359 4.709 4.350 -0.000 0.000 0.282 228 E C -1.150 175.454 176.600 0.007 0.000 0.989 228 E CA -0.438 55.969 56.400 0.011 0.000 0.799 228 E CB 0.995 30.700 29.700 0.008 0.000 1.088 228 E HN 0.232 nan 8.360 nan 0.000 0.397 229 V N 5.892 125.810 119.914 0.006 0.000 2.305 229 V HA 0.302 4.421 4.120 -0.000 0.000 0.275 229 V C -0.222 175.874 176.094 0.003 0.000 1.020 229 V CA -0.734 61.568 62.300 0.004 0.000 0.811 229 V CB 0.960 32.786 31.823 0.006 0.000 1.031 229 V HN 0.576 nan 8.190 nan 0.000 0.439 230 K N 2.067 122.467 120.400 0.001 0.000 2.211 230 K HA 0.487 4.807 4.320 -0.000 0.000 0.237 230 K C 1.007 177.607 176.600 -0.000 0.000 1.002 230 K CA -0.910 55.377 56.287 0.000 0.000 0.885 230 K CB 2.114 34.614 32.500 0.000 0.000 1.136 230 K HN 0.342 nan 8.250 nan 0.000 0.448 231 K N 1.040 121.440 120.400 -0.000 0.000 2.074 231 K HA -0.199 4.121 4.320 -0.000 0.000 0.209 231 K C 0.622 177.221 176.600 -0.001 0.000 1.048 231 K CA 1.728 58.015 56.287 -0.000 0.000 0.926 231 K CB 0.268 32.768 32.500 -0.000 0.000 0.713 231 K HN 0.424 nan 8.250 nan 0.000 0.444 232 E N -0.923 119.276 120.200 -0.001 0.000 2.498 232 E HA 0.055 4.405 4.350 -0.000 0.000 0.203 232 E C -0.570 176.029 176.600 -0.003 0.000 1.013 232 E CA 0.027 56.426 56.400 -0.002 0.000 0.927 232 E CB 0.608 30.307 29.700 -0.002 0.000 1.012 232 E HN 0.189 nan 8.360 nan 0.000 0.482 233 C N 1.252 120.551 119.300 -0.002 0.000 2.833 233 C HA 0.514 4.973 4.460 -0.000 0.000 0.383 233 C C -0.871 174.117 174.990 -0.003 0.000 1.058 233 C CA -0.751 58.264 59.018 -0.004 0.000 1.259 233 C CB -0.128 27.609 27.740 -0.004 0.000 1.726 233 C HN 0.269 nan 8.230 nan 0.000 0.484 234 M N 7.530 127.127 119.600 -0.004 0.000 2.268 234 M HA 0.755 5.234 4.480 -0.000 0.000 0.344 234 M C -0.398 175.897 176.300 -0.009 0.000 1.106 234 M CA 0.012 55.309 55.300 -0.004 0.000 1.010 234 M CB 0.727 33.325 32.600 -0.003 0.000 1.649 234 M HN 0.883 nan 8.290 nan 0.000 0.443 235 R N 3.559 124.053 120.500 -0.009 0.000 2.690 235 R HA 0.676 5.016 4.340 -0.000 0.000 0.269 235 R C -3.339 172.952 176.300 -0.015 0.000 1.037 235 R CA -1.771 54.318 56.100 -0.018 0.000 0.877 235 R CB 0.363 30.651 30.300 -0.020 0.000 1.255 235 R HN 0.299 nan 8.270 nan 0.000 0.467 236 P HA 0.034 nan 4.420 nan 0.000 0.268 236 P C -0.569 176.730 177.300 -0.001 0.000 1.208 236 P CA -0.216 62.871 63.100 -0.021 0.000 0.777 236 P CB 0.479 32.121 31.700 -0.096 0.000 0.875 237 R N 1.093 121.612 120.500 0.031 0.000 2.698 237 R HA 0.040 4.379 4.340 -0.000 0.000 0.266 237 R C 1.386 177.703 176.300 0.029 0.000 1.026 237 R CA 0.465 56.584 56.100 0.032 0.000 1.102 237 R CB -0.130 30.199 30.300 0.048 0.000 0.978 237 R HN 0.505 nan 8.270 nan 0.000 0.436 238 T N 0.838 115.403 114.554 0.019 0.000 2.746 238 T HA -0.090 4.259 4.350 -0.000 0.000 0.267 238 T C 0.679 175.395 174.700 0.026 0.000 1.039 238 T CA 1.367 63.474 62.100 0.012 0.000 1.142 238 T CB 0.126 68.999 68.868 0.008 0.000 0.866 238 T HN 0.536 nan 8.240 nan 0.000 0.444 239 T N 1.234 115.810 114.554 0.037 0.000 2.885 239 T HA 0.745 5.095 4.350 -0.000 0.000 0.285 239 T C -0.739 174.002 174.700 0.067 0.000 1.019 239 T CA -0.676 61.451 62.100 0.045 0.000 1.010 239 T CB 1.854 70.738 68.868 0.027 0.000 1.022 239 T HN 0.279 nan 8.240 nan 0.000 0.466 240 A N 1.950 124.816 122.820 0.077 0.000 2.556 240 A HA 0.738 5.058 4.320 -0.000 0.000 0.294 240 A C -1.127 176.462 177.584 0.008 0.000 1.091 240 A CA -0.744 51.333 52.037 0.067 0.000 0.704 240 A CB 1.186 20.289 19.000 0.172 0.000 1.300 240 A HN 0.834 nan 8.150 nan 0.000 0.406 241 L N 2.613 123.803 121.223 -0.054 0.000 2.369 241 L HA 0.273 4.612 4.340 -0.000 0.000 0.279 241 L C -0.019 176.776 176.870 -0.125 0.000 1.108 241 L CA 0.072 54.848 54.840 -0.106 0.000 0.852 241 L CB 1.087 43.034 42.059 -0.187 0.000 1.169 241 L HN 0.579 nan 8.230 nan 0.000 0.452 242 V N 4.796 124.668 119.914 -0.071 0.000 3.635 242 V HA 0.171 4.291 4.120 -0.000 0.000 0.266 242 V C 0.140 176.223 176.094 -0.019 0.000 1.316 242 V CA 0.036 62.307 62.300 -0.047 0.000 1.060 242 V CB 0.048 31.888 31.823 0.029 0.000 0.820 242 V HN 0.711 nan 8.190 nan 0.000 0.447 243 H N -0.781 118.198 119.070 -0.151 0.000 2.947 243 H HA 0.329 4.885 4.556 -0.000 0.000 0.354 243 H C 0.238 175.459 175.328 -0.178 0.000 1.085 243 H CA 0.709 56.643 56.048 -0.190 0.000 1.253 243 H CB 2.574 32.226 29.762 -0.183 0.000 1.757 243 H HN 0.222 nan 8.280 nan 0.000 0.523 244 T N 1.298 115.420 114.554 -0.720 0.000 3.330 244 T HA 0.410 4.759 4.350 -0.000 0.000 0.240 244 T C 0.829 175.102 174.700 -0.711 0.000 0.988 244 T CA 0.312 62.150 62.100 -0.436 0.000 1.253 244 T CB 0.816 69.592 68.868 -0.154 0.000 1.163 244 T HN 0.601 nan 8.240 nan 0.000 0.382 245 G N -0.346 107.928 108.800 -0.876 0.000 2.698 245 G HA2 0.570 4.529 3.960 -0.000 0.000 0.293 245 G HA3 0.570 4.529 3.960 -0.000 0.000 0.293 245 G C -1.864 172.571 174.900 -0.775 0.000 1.437 245 G CA -1.038 43.436 45.100 -1.043 0.000 0.852 245 G HN 0.321 nan 8.290 nan 0.000 0.499 246 Y N -0.443 119.664 120.300 -0.321 0.000 2.326 246 Y HA 0.572 5.122 4.550 -0.001 0.000 0.333 246 Y C 0.864 176.659 175.900 -0.174 0.000 1.240 246 Y CA -0.038 57.980 58.100 -0.137 0.000 1.365 246 Y CB 1.211 39.651 38.460 -0.033 0.000 1.289 246 Y HN 0.224 nan 8.280 nan 0.000 0.548 247 I N 1.981 122.613 120.570 0.103 0.000 2.418 247 I HA 0.305 4.475 4.170 -0.000 0.000 0.287 247 I C -0.734 175.382 176.117 -0.001 0.000 1.008 247 I CA -0.497 60.790 61.300 -0.022 0.000 1.104 247 I CB 1.768 39.742 38.000 -0.043 0.000 1.264 247 I HN 0.539 nan 8.210 nan 0.000 0.438 248 T N 5.813 120.291 114.554 -0.126 0.000 2.797 248 T HA 0.625 4.974 4.350 -0.000 0.000 0.279 248 T C -0.686 173.902 174.700 -0.187 0.000 0.991 248 T CA -0.333 61.767 62.100 0.000 0.000 0.979 248 T CB 0.794 69.705 68.868 0.071 0.000 0.943 248 T HN 0.112 nan 8.240 nan 0.000 0.444 249 F N 1.494 121.558 119.950 0.189 0.000 2.495 249 F HA 0.728 5.255 4.527 -0.001 0.000 0.327 249 F C 0.232 176.206 175.800 0.291 0.000 1.103 249 F CA -1.000 57.172 58.000 0.286 0.000 0.949 249 F CB 1.764 40.950 39.000 0.311 0.000 1.142 249 F HN 0.645 nan 8.300 nan 0.000 0.457 250 A N 3.434 126.558 122.820 0.506 0.000 2.402 250 A HA 0.646 4.966 4.320 -0.000 0.000 0.291 250 A C -0.966 176.806 177.584 0.313 0.000 1.051 250 A CA -0.794 51.408 52.037 0.275 0.000 0.716 250 A CB 1.360 20.260 19.000 -0.167 0.000 1.223 250 A HN 0.759 nan 8.150 nan 0.000 0.425 251 R N 2.067 122.641 120.500 0.123 0.000 2.297 251 R HA 0.265 4.605 4.340 -0.000 0.000 0.308 251 R C -0.269 176.066 176.300 0.058 0.000 1.029 251 R CA -0.649 55.298 56.100 -0.254 0.000 0.929 251 R CB 0.700 30.654 30.300 -0.577 0.000 1.046 251 R HN 0.782 nan 8.270 nan 0.000 0.461 252 R N 5.321 125.813 120.500 -0.014 0.000 2.442 252 R HA 0.080 4.419 4.340 -0.000 0.000 0.291 252 R C 0.618 176.807 176.300 -0.184 0.000 1.069 252 R CA 0.357 56.335 56.100 -0.204 0.000 1.022 252 R CB -0.234 29.946 30.300 -0.199 0.000 0.976 252 R HN 0.770 nan 8.270 nan 0.000 0.443 253 I N 0.000 120.442 120.570 -0.213 0.000 2.984 253 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 253 I CA 0.000 61.211 61.300 -0.148 0.000 1.566 253 I CB 0.000 37.908 38.000 -0.154 0.000 1.214 253 I HN 0.000 nan 8.210 nan 0.000 0.494