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 3mqk_1_A DATA FIRST_RESID 11 DATA SEQUENCE RILPADIKRE VLIKDENAET NPDWGFPPEK RPIEMHIQFG VINLDKPPGP DATA SEQUENCE TSHEVVAWIK KILNLEKAGH GGTLDPKVSG VLPVALEKAT RVVQALLPAG DATA SEQUENCE KEYVALMHLH GDVPEDKIIQ VMKEFEGEII QRPPLRSAVK RRLRTRKVYY DATA SEQUENCE IEVLEIEGRD VLFRVGVEAG TYIRSLIHHI GLALGVGAHM SELRRTRSGP DATA SEQUENCE FKEDETLITL HDLVDYYYFW KEDGIEEYFR KAIQPMEKAV EHLPKVWIKD DATA SEQUENCE SAVAAVTHGA DLAVPGIAKL HAGIKRGDLV AIMTLKDELV ALGKAMMTSQ DATA SEQUENCE EMLEKTKGIA VDVEKVFMPR DWYPKLWE 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 11 R HA 0.000 nan 4.340 nan 0.000 0.208 11 R C 0.000 176.130 176.300 -0.284 0.000 0.893 11 R CA 0.000 56.041 56.100 -0.098 0.000 0.921 11 R CB 0.000 30.253 30.300 -0.079 0.000 0.687 12 I N -1.738 118.859 120.570 0.046 0.000 3.093 12 I HA 0.465 4.641 4.170 0.010 0.000 0.308 12 I C -0.283 175.904 176.117 0.116 0.000 1.303 12 I CA -1.407 59.948 61.300 0.092 0.000 0.975 12 I CB 0.577 38.566 38.000 -0.018 0.000 1.286 12 I HN -0.368 nan 8.210 nan 0.000 0.459 13 L N 2.707 123.954 121.223 0.039 0.000 2.476 13 L HA 0.332 4.678 4.340 0.010 0.000 0.264 13 L C -1.370 175.334 176.870 -0.276 0.000 1.224 13 L CA -1.398 53.291 54.840 -0.252 0.000 0.821 13 L CB -0.424 41.547 42.059 -0.147 0.000 1.101 13 L HN 0.547 nan 8.230 nan 0.000 0.488 14 P HA -0.071 nan 4.420 nan 0.000 0.216 14 P C 1.482 178.723 177.300 -0.099 0.000 1.153 14 P CA 1.678 64.656 63.100 -0.203 0.000 0.844 14 P CB 0.208 31.802 31.700 -0.177 0.000 0.787 15 A N 1.000 123.777 122.820 -0.072 0.000 1.893 15 A HA -0.333 3.993 4.320 0.010 0.000 0.222 15 A C 1.968 179.533 177.584 -0.032 0.000 1.309 15 A CA 2.727 54.757 52.037 -0.011 0.000 0.681 15 A CB -1.873 17.114 19.000 -0.021 0.000 0.842 15 A HN 0.149 nan 8.150 nan 0.000 0.468 16 D N -0.062 120.310 120.400 -0.048 0.000 2.332 16 D HA -0.130 4.516 4.640 0.010 0.000 0.209 16 D C 1.049 177.326 176.300 -0.038 0.000 0.988 16 D CA 1.087 55.064 54.000 -0.039 0.000 0.912 16 D CB -0.612 40.166 40.800 -0.037 0.000 0.899 16 D HN 0.634 nan 8.370 nan 0.000 0.477 17 I N -0.345 120.197 120.570 -0.047 0.000 2.396 17 I HA 0.137 4.313 4.170 0.010 0.000 0.289 17 I C -0.011 176.073 176.117 -0.054 0.000 1.056 17 I CA -0.256 61.018 61.300 -0.043 0.000 1.365 17 I CB 0.706 38.682 38.000 -0.041 0.000 1.407 17 I HN -0.304 nan 8.210 nan 0.000 0.509 18 K N 7.710 128.084 120.400 -0.043 0.000 2.276 18 K HA 0.326 4.652 4.320 0.010 0.000 0.285 18 K C -0.075 176.485 176.600 -0.067 0.000 1.062 18 K CA -0.595 55.660 56.287 -0.052 0.000 0.918 18 K CB 0.938 33.429 32.500 -0.015 0.000 1.055 18 K HN 0.709 nan 8.250 nan 0.000 0.477 19 R N 1.893 122.301 120.500 -0.153 0.000 2.615 19 R HA 0.058 4.404 4.340 0.010 0.000 0.270 19 R C 0.144 176.452 176.300 0.013 0.000 1.081 19 R CA -0.199 55.816 56.100 -0.142 0.000 1.154 19 R CB 0.658 30.723 30.300 -0.391 0.000 1.063 19 R HN 0.609 nan 8.270 nan 0.000 0.519 20 E N 0.719 120.965 120.200 0.077 0.000 2.319 20 E HA 0.192 4.548 4.350 0.010 0.000 0.268 20 E C -1.128 175.604 176.600 0.220 0.000 1.050 20 E CA -0.549 55.921 56.400 0.116 0.000 0.878 20 E CB 1.247 30.988 29.700 0.069 0.000 1.066 20 E HN 0.157 nan 8.360 nan 0.000 0.406 21 V N 5.630 125.636 119.914 0.155 0.000 2.328 21 V HA 0.222 4.348 4.120 0.010 0.000 0.278 21 V C -0.136 175.982 176.094 0.040 0.000 1.021 21 V CA -0.548 61.821 62.300 0.115 0.000 0.838 21 V CB 0.808 32.614 31.823 -0.028 0.000 0.999 21 V HN 0.570 nan 8.190 nan 0.000 0.447 22 L N 5.972 127.234 121.223 0.065 0.000 2.290 22 L HA 0.459 4.805 4.340 0.010 0.000 0.284 22 L C -0.380 176.497 176.870 0.011 0.000 1.078 22 L CA -0.489 54.373 54.840 0.037 0.000 0.815 22 L CB 0.982 43.074 42.059 0.056 0.000 1.162 22 L HN 0.408 nan 8.230 nan 0.000 0.435 23 I N 3.975 124.539 120.570 -0.011 0.000 2.352 23 I HA 0.076 4.252 4.170 0.010 0.000 0.290 23 I C 1.018 177.135 176.117 0.000 0.000 1.036 23 I CA 0.424 61.710 61.300 -0.022 0.000 1.336 23 I CB 1.122 39.097 38.000 -0.040 0.000 1.407 23 I HN 0.606 nan 8.210 nan 0.000 0.497 24 K N 3.470 123.876 120.400 0.011 0.000 2.190 24 K HA 0.065 4.391 4.320 0.010 0.000 0.202 24 K C 0.091 176.700 176.600 0.014 0.000 1.045 24 K CA 0.527 56.825 56.287 0.019 0.000 0.976 24 K CB 0.388 32.907 32.500 0.032 0.000 0.849 24 K HN 0.539 nan 8.250 nan 0.000 0.468 25 D N 1.742 122.150 120.400 0.014 0.000 2.462 25 D HA -0.011 4.635 4.640 0.010 0.000 0.249 25 D C 0.459 176.759 176.300 -0.000 0.000 1.117 25 D CA -0.142 53.865 54.000 0.012 0.000 0.900 25 D CB 1.126 41.940 40.800 0.024 0.000 1.039 25 D HN 0.285 nan 8.370 nan 0.000 0.516 26 E N 2.288 122.484 120.200 -0.007 0.000 2.472 26 E HA -0.127 4.229 4.350 0.010 0.000 0.200 26 E C -0.121 176.470 176.600 -0.015 0.000 1.046 26 E CA 0.571 56.960 56.400 -0.018 0.000 0.871 26 E CB -0.246 29.444 29.700 -0.017 0.000 0.806 26 E HN 0.468 nan 8.360 nan 0.000 0.533 27 N N 0.460 119.157 118.700 -0.005 0.000 2.230 27 N HA 0.197 4.943 4.740 0.010 0.000 0.202 27 N C -0.065 175.448 175.510 0.004 0.000 1.119 27 N CA -0.043 53.006 53.050 -0.002 0.000 0.851 27 N CB 0.705 39.194 38.487 0.003 0.000 0.990 27 N HN 0.136 nan 8.380 nan 0.000 0.497 28 A N 1.261 124.085 122.820 0.006 0.000 2.440 28 A HA 0.276 4.602 4.320 0.010 0.000 0.251 28 A C 0.118 177.711 177.584 0.014 0.000 1.089 28 A CA 0.356 52.405 52.037 0.021 0.000 0.779 28 A CB 0.452 19.470 19.000 0.030 0.000 1.022 28 A HN 0.222 nan 8.150 nan 0.000 0.492 29 E N -0.414 119.803 120.200 0.029 0.000 2.445 29 E HA 0.662 5.018 4.350 0.010 0.000 0.273 29 E C -1.016 175.611 176.600 0.045 0.000 0.961 29 E CA -0.712 55.698 56.400 0.016 0.000 0.807 29 E CB 2.325 32.022 29.700 -0.005 0.000 1.362 29 E HN 0.587 nan 8.360 nan 0.000 0.453 30 T N 0.078 114.647 114.554 0.025 0.000 2.912 30 T HA 0.308 4.664 4.350 0.010 0.000 0.299 30 T C -1.410 173.254 174.700 -0.060 0.000 1.052 30 T CA -0.680 61.456 62.100 0.060 0.000 0.996 30 T CB 0.966 69.912 68.868 0.130 0.000 1.070 30 T HN 0.489 nan 8.240 nan 0.000 0.465 31 N N 4.130 122.735 118.700 -0.158 0.000 2.430 31 N HA 0.278 5.024 4.740 0.010 0.000 0.265 31 N C -1.719 173.555 175.510 -0.395 0.000 1.100 31 N CA -1.993 50.767 53.050 -0.482 0.000 0.961 31 N CB 1.356 39.081 38.487 -1.271 0.000 1.075 31 N HN 0.335 nan 8.380 nan 0.000 0.478 32 P HA -0.086 nan 4.420 nan 0.000 0.222 32 P C 0.096 177.194 177.300 -0.336 0.000 1.147 32 P CA 0.886 63.831 63.100 -0.258 0.000 0.790 32 P CB 0.276 31.855 31.700 -0.201 0.000 0.780 33 D N -2.108 118.013 120.400 -0.465 0.000 2.264 33 D HA -0.087 4.559 4.640 0.010 0.000 0.208 33 D C 0.329 176.422 176.300 -0.345 0.000 0.966 33 D CA 0.831 54.580 54.000 -0.419 0.000 0.864 33 D CB -0.199 40.339 40.800 -0.435 0.000 0.933 33 D HN 0.217 nan 8.370 nan 0.000 0.499 34 W N 0.947 121.977 121.300 -0.450 0.000 2.496 34 W HA 0.529 5.195 4.660 0.010 0.000 0.327 34 W C 1.241 177.217 176.519 -0.905 0.000 1.086 34 W CA -0.985 55.912 57.345 -0.748 0.000 1.222 34 W CB 0.228 29.125 29.460 -0.938 0.000 1.304 34 W HN 0.072 nan 8.180 nan 0.000 0.547 35 G N 1.663 110.050 108.800 -0.689 0.000 2.645 35 G HA2 -0.204 3.762 3.960 0.010 0.000 0.239 35 G HA3 -0.204 3.762 3.960 0.010 0.000 0.239 35 G C -1.485 172.857 174.900 -0.929 0.000 1.331 35 G CA -0.578 44.273 45.100 -0.414 0.000 0.890 35 G HN 0.470 nan 8.290 nan 0.000 0.572 36 F N -0.025 119.751 119.950 -0.290 0.000 3.240 36 F HA 0.439 4.972 4.527 0.010 0.000 0.370 36 F C -2.306 173.437 175.800 -0.096 0.000 1.271 36 F CA -1.022 56.790 58.000 -0.313 0.000 1.224 36 F CB 2.384 41.017 39.000 -0.612 0.000 1.624 36 F HN 0.345 nan 8.300 nan 0.000 0.658 37 P HA 0.020 nan 4.420 nan 0.000 0.265 37 P C -2.041 175.335 177.300 0.126 0.000 1.187 37 P CA -0.726 62.447 63.100 0.121 0.000 0.766 37 P CB 0.469 32.213 31.700 0.073 0.000 0.820 38 P HA -0.264 nan 4.420 nan 0.000 0.216 38 P C 1.551 178.907 177.300 0.093 0.000 1.157 38 P CA 1.748 64.929 63.100 0.135 0.000 0.880 38 P CB -0.213 31.564 31.700 0.129 0.000 0.791 39 E N 1.490 121.723 120.200 0.054 0.000 2.033 39 E HA -0.229 4.127 4.350 0.010 0.000 0.199 39 E C 1.112 177.699 176.600 -0.023 0.000 1.011 39 E CA 1.560 57.961 56.400 0.002 0.000 0.815 39 E CB -1.339 28.363 29.700 0.004 0.000 0.755 39 E HN 0.454 nan 8.360 nan 0.000 0.451 40 K N 1.254 121.663 120.400 0.014 0.000 3.165 40 K HA 0.297 4.623 4.320 0.010 0.000 0.259 40 K C -0.041 176.589 176.600 0.049 0.000 1.282 40 K CA -0.281 56.017 56.287 0.018 0.000 1.259 40 K CB 0.204 32.722 32.500 0.030 0.000 1.546 40 K HN -0.123 nan 8.250 nan 0.000 0.384 41 R N 1.782 122.278 120.500 -0.007 0.000 2.312 41 R HA 0.284 4.630 4.340 0.010 0.000 0.311 41 R C -2.462 173.791 176.300 -0.077 0.000 1.004 41 R CA -2.118 53.942 56.100 -0.066 0.000 0.902 41 R CB 1.071 31.383 30.300 0.021 0.000 1.073 41 R HN 0.242 nan 8.270 nan 0.000 0.457 42 P HA -0.025 nan 4.420 nan 0.000 0.271 42 P C 0.713 178.016 177.300 0.006 0.000 1.220 42 P CA -0.185 62.891 63.100 -0.041 0.000 0.768 42 P CB 0.489 32.168 31.700 -0.036 0.000 0.848 43 I N 3.759 124.323 120.570 -0.010 0.000 2.141 43 I HA -0.381 3.795 4.170 0.010 0.000 0.243 43 I C 1.598 177.744 176.117 0.048 0.000 1.035 43 I CA 2.084 63.363 61.300 -0.035 0.000 1.302 43 I CB -0.591 37.305 38.000 -0.172 0.000 1.006 43 I HN 0.404 nan 8.210 nan 0.000 0.413 44 E N -0.473 119.806 120.200 0.132 0.000 2.110 44 E HA -0.252 4.104 4.350 0.010 0.000 0.193 44 E C 2.234 178.924 176.600 0.151 0.000 0.988 44 E CA 1.811 58.328 56.400 0.195 0.000 0.804 44 E CB -0.511 29.331 29.700 0.237 0.000 0.745 44 E HN 0.646 nan 8.360 nan 0.000 0.458 45 M N -0.189 119.493 119.600 0.136 0.000 2.156 45 M HA -0.172 4.314 4.480 0.010 0.000 0.264 45 M C 2.314 178.781 176.300 0.279 0.000 1.067 45 M CA 1.543 56.963 55.300 0.200 0.000 1.131 45 M CB -0.142 32.495 32.600 0.061 0.000 1.368 45 M HN 0.255 nan 8.290 nan 0.000 0.416 46 H N 0.574 119.688 119.070 0.074 0.000 2.321 46 H HA -0.209 4.353 4.556 0.010 0.000 0.295 46 H C 1.864 177.214 175.328 0.036 0.000 1.102 46 H CA 2.579 58.655 56.048 0.047 0.000 1.266 46 H CB -0.191 29.537 29.762 -0.056 0.000 1.363 46 H HN 0.457 nan 8.280 nan 0.000 0.492 47 I N 0.604 121.162 120.570 -0.019 0.000 2.226 47 I HA -0.249 3.927 4.170 0.010 0.000 0.245 47 I C 2.641 178.702 176.117 -0.093 0.000 1.100 47 I CA 1.194 62.442 61.300 -0.088 0.000 1.374 47 I CB -0.254 37.781 38.000 0.058 0.000 1.057 47 I HN 0.229 nan 8.210 nan 0.000 0.413 48 Q N 0.152 119.909 119.800 -0.072 0.000 2.291 48 Q HA -0.058 4.288 4.340 0.010 0.000 0.205 48 Q C 0.442 176.076 176.000 -0.609 0.000 0.970 48 Q CA 1.387 57.008 55.803 -0.305 0.000 0.876 48 Q CB 0.106 28.656 28.738 -0.312 0.000 0.935 48 Q HN 0.494 nan 8.270 nan 0.000 0.455 49 F N -1.130 118.809 119.950 -0.018 0.000 2.818 49 F HA 0.482 5.014 4.527 0.010 0.000 0.369 49 F C 0.581 176.312 175.800 -0.114 0.000 1.327 49 F CA -0.478 57.508 58.000 -0.023 0.000 1.211 49 F CB 0.801 39.839 39.000 0.062 0.000 1.036 49 F HN -0.142 nan 8.300 nan 0.000 0.510 50 G N 0.074 108.826 108.800 -0.080 0.000 2.489 50 G HA2 0.699 4.665 3.960 0.010 0.000 0.327 50 G HA3 0.699 4.665 3.960 0.010 0.000 0.327 50 G C -1.460 173.369 174.900 -0.119 0.000 1.189 50 G CA -0.811 44.179 45.100 -0.184 0.000 0.962 50 G HN -0.065 nan 8.290 nan 0.000 0.486 51 V N 0.575 120.428 119.914 -0.102 0.000 2.709 51 V HA 0.461 4.587 4.120 0.010 0.000 0.308 51 V C -0.417 175.605 176.094 -0.121 0.000 1.062 51 V CA -0.660 61.584 62.300 -0.092 0.000 0.901 51 V CB 1.780 33.606 31.823 0.005 0.000 1.003 51 V HN 0.658 nan 8.190 nan 0.000 0.425 52 I N 2.934 123.399 120.570 -0.174 0.000 2.321 52 I HA 0.333 4.509 4.170 0.010 0.000 0.291 52 I C 0.688 176.657 176.117 -0.246 0.000 0.998 52 I CA -0.130 61.081 61.300 -0.148 0.000 1.227 52 I CB 1.108 39.044 38.000 -0.107 0.000 1.368 52 I HN 0.736 nan 8.210 nan 0.000 0.466 53 N N 7.204 125.802 118.700 -0.170 0.000 2.819 53 N HA 0.119 4.865 4.740 0.010 0.000 0.284 53 N C -0.608 174.842 175.510 -0.099 0.000 1.196 53 N CA -0.471 52.463 53.050 -0.193 0.000 1.114 53 N CB 0.359 38.880 38.487 0.057 0.000 1.437 53 N HN 0.430 nan 8.380 nan 0.000 0.518 54 L N 2.240 123.381 121.223 -0.137 0.000 2.371 54 L HA 0.175 4.521 4.340 0.010 0.000 0.272 54 L C -0.082 176.756 176.870 -0.053 0.000 1.124 54 L CA -0.098 54.698 54.840 -0.073 0.000 0.816 54 L CB 1.028 43.038 42.059 -0.081 0.000 1.129 54 L HN 0.293 nan 8.230 nan 0.000 0.448 55 D N 4.367 124.757 120.400 -0.016 0.000 2.485 55 D HA 0.139 4.785 4.640 0.010 0.000 0.221 55 D C -0.494 175.805 176.300 -0.002 0.000 1.112 55 D CA -0.477 53.520 54.000 -0.004 0.000 0.911 55 D CB 0.460 41.273 40.800 0.021 0.000 1.019 55 D HN 0.514 nan 8.370 nan 0.000 0.516 56 K N 2.861 123.247 120.400 -0.024 0.000 2.326 56 K HA 0.419 4.745 4.320 0.010 0.000 0.275 56 K C -2.543 174.059 176.600 0.003 0.000 1.018 56 K CA -1.206 55.064 56.287 -0.027 0.000 0.962 56 K CB 0.774 33.231 32.500 -0.072 0.000 0.953 56 K HN 0.073 nan 8.250 nan 0.000 0.475 57 P HA 0.264 nan 4.420 nan 0.000 0.281 57 P C -2.616 174.704 177.300 0.033 0.000 1.249 57 P CA -1.907 61.224 63.100 0.052 0.000 0.810 57 P CB 0.325 32.084 31.700 0.098 0.000 1.008 58 P HA 0.194 nan 4.420 nan 0.000 0.268 58 P C 0.901 178.223 177.300 0.038 0.000 1.205 58 P CA 0.919 64.034 63.100 0.026 0.000 0.771 58 P CB 0.217 31.932 31.700 0.026 0.000 0.858 59 G N 2.997 111.812 108.800 0.025 0.000 2.793 59 G HA2 -0.094 3.872 3.960 0.010 0.000 0.197 59 G HA3 -0.094 3.872 3.960 0.010 0.000 0.197 59 G C -2.562 172.352 174.900 0.024 0.000 2.112 59 G CA -0.470 44.656 45.100 0.042 0.000 1.556 59 G HN 0.502 nan 8.290 nan 0.000 0.534 60 P HA 0.461 nan 4.420 nan 0.000 0.276 60 P C 0.222 177.427 177.300 -0.159 0.000 1.252 60 P CA 0.465 63.501 63.100 -0.106 0.000 0.802 60 P CB 0.773 32.278 31.700 -0.325 0.000 1.035 61 T N -2.609 111.832 114.554 -0.190 0.000 2.904 61 T HA 0.153 4.509 4.350 0.010 0.000 0.290 61 T C 1.208 175.737 174.700 -0.285 0.000 1.018 61 T CA -0.311 61.685 62.100 -0.175 0.000 1.075 61 T CB 0.119 68.923 68.868 -0.106 0.000 0.986 61 T HN 0.173 nan 8.240 nan 0.000 0.523 62 S N 0.188 115.711 115.700 -0.295 0.000 2.387 62 S HA -0.194 4.282 4.470 0.010 0.000 0.230 62 S C 1.702 176.005 174.600 -0.497 0.000 1.035 62 S CA 1.278 59.187 58.200 -0.485 0.000 1.014 62 S CB -0.783 61.982 63.200 -0.725 0.000 0.836 62 S HN 0.912 nan 8.310 nan 0.000 0.466 63 H N 1.013 119.854 119.070 -0.380 0.000 2.389 63 H HA -0.003 4.559 4.556 0.010 0.000 0.299 63 H C 1.982 177.127 175.328 -0.305 0.000 1.081 63 H CA 1.485 57.398 56.048 -0.225 0.000 1.345 63 H CB 0.032 29.741 29.762 -0.088 0.000 1.393 63 H HN 0.487 nan 8.280 nan 0.000 0.520 64 E N -0.001 119.901 120.200 -0.495 0.000 2.051 64 E HA -0.130 4.226 4.350 0.010 0.000 0.192 64 E C 2.504 178.317 176.600 -1.312 0.000 0.991 64 E CA 1.229 57.148 56.400 -0.801 0.000 0.799 64 E CB 0.161 29.438 29.700 -0.706 0.000 0.748 64 E HN 0.209 nan 8.360 nan 0.000 0.449 65 V N 0.870 120.129 119.914 -1.093 0.000 2.231 65 V HA -0.300 3.826 4.120 0.010 0.000 0.248 65 V C 2.374 178.190 176.094 -0.463 0.000 1.054 65 V CA 1.726 63.525 62.300 -0.835 0.000 1.015 65 V CB -0.557 30.974 31.823 -0.487 0.000 0.638 65 V HN 0.153 nan 8.190 nan 0.000 0.444 66 V N 0.191 119.880 119.914 -0.376 0.000 2.252 66 V HA -0.341 3.785 4.120 0.010 0.000 0.249 66 V C 2.734 178.689 176.094 -0.231 0.000 1.056 66 V CA 2.253 64.418 62.300 -0.225 0.000 1.022 66 V CB -1.366 30.381 31.823 -0.127 0.000 0.641 66 V HN 0.601 nan 8.190 nan 0.000 0.445 67 A N -0.408 122.167 122.820 -0.409 0.000 1.903 67 A HA -0.283 4.043 4.320 0.010 0.000 0.219 67 A C 1.945 179.520 177.584 -0.015 0.000 1.191 67 A CA 2.496 54.362 52.037 -0.286 0.000 0.638 67 A CB -0.852 17.899 19.000 -0.416 0.000 0.823 67 A HN 0.672 nan 8.150 nan 0.000 0.451 68 W N -0.214 121.006 121.300 -0.134 0.000 2.355 68 W HA -0.089 4.577 4.660 0.010 0.000 0.309 68 W C 2.252 178.717 176.519 -0.090 0.000 1.206 68 W CA 0.502 57.789 57.345 -0.097 0.000 1.284 68 W CB -1.465 27.938 29.460 -0.094 0.000 1.145 68 W HN 0.309 nan 8.180 nan 0.000 0.502 69 I N 0.631 121.278 120.570 0.128 0.000 2.151 69 I HA -0.373 3.803 4.170 0.010 0.000 0.243 69 I C 2.476 178.589 176.117 -0.007 0.000 1.080 69 I CA 1.505 62.827 61.300 0.036 0.000 1.339 69 I CB -0.687 37.309 38.000 -0.006 0.000 1.039 69 I HN -0.067 nan 8.210 nan 0.000 0.409 70 K N 1.366 121.759 120.400 -0.012 0.000 2.000 70 K HA -0.245 4.081 4.320 0.010 0.000 0.218 70 K C 2.059 178.653 176.600 -0.010 0.000 1.053 70 K CA 1.763 58.039 56.287 -0.018 0.000 0.946 70 K CB -0.555 31.934 32.500 -0.018 0.000 0.723 70 K HN 0.379 nan 8.250 nan 0.000 0.446 71 K N 0.558 120.970 120.400 0.021 0.000 2.044 71 K HA -0.110 4.216 4.320 0.010 0.000 0.210 71 K C 2.306 178.907 176.600 0.003 0.000 1.049 71 K CA 1.448 57.749 56.287 0.024 0.000 0.927 71 K CB -0.233 32.298 32.500 0.052 0.000 0.713 71 K HN 0.152 nan 8.250 nan 0.000 0.443 72 I N 0.849 121.417 120.570 -0.003 0.000 2.500 72 I HA -0.189 3.987 4.170 0.010 0.000 0.252 72 I C 1.770 177.781 176.117 -0.176 0.000 1.142 72 I CA 0.927 62.214 61.300 -0.021 0.000 1.451 72 I CB 0.020 38.031 38.000 0.019 0.000 1.093 72 I HN 0.117 nan 8.210 nan 0.000 0.430 73 L N -0.464 120.599 121.223 -0.267 0.000 2.585 73 L HA 0.186 4.532 4.340 0.010 0.000 0.226 73 L C -0.045 176.699 176.870 -0.210 0.000 1.113 73 L CA 0.197 54.724 54.840 -0.521 0.000 0.876 73 L CB -0.593 41.215 42.059 -0.417 0.000 1.072 73 L HN 0.317 nan 8.230 nan 0.000 0.468 74 N N 0.610 119.257 118.700 -0.087 0.000 2.780 74 N HA -0.147 4.599 4.740 0.010 0.000 0.247 74 N C -0.762 174.743 175.510 -0.008 0.000 1.076 74 N CA -0.113 52.924 53.050 -0.020 0.000 0.688 74 N CB -0.709 37.786 38.487 0.012 0.000 0.957 74 N HN 0.020 nan 8.380 nan 0.000 0.551 75 L N 0.792 122.002 121.223 -0.021 0.000 2.357 75 L HA 0.231 4.577 4.340 0.010 0.000 0.273 75 L C 1.703 178.567 176.870 -0.010 0.000 1.080 75 L CA 0.239 55.071 54.840 -0.014 0.000 0.803 75 L CB 0.984 43.028 42.059 -0.026 0.000 1.174 75 L HN 0.159 nan 8.230 nan 0.000 0.443 76 E N 1.374 121.568 120.200 -0.010 0.000 2.299 76 E HA -0.010 4.346 4.350 0.010 0.000 0.193 76 E C -0.335 176.260 176.600 -0.008 0.000 0.998 76 E CA 0.517 56.913 56.400 -0.007 0.000 0.851 76 E CB 0.424 30.119 29.700 -0.009 0.000 0.795 76 E HN 0.565 nan 8.360 nan 0.000 0.492 77 K N -1.155 119.235 120.400 -0.016 0.000 2.625 77 K HA 0.723 5.049 4.320 0.010 0.000 0.284 77 K C -1.519 175.069 176.600 -0.019 0.000 0.984 77 K CA -0.905 55.375 56.287 -0.011 0.000 0.865 77 K CB 1.705 34.200 32.500 -0.009 0.000 1.468 77 K HN -0.041 nan 8.250 nan 0.000 0.407 78 A N 0.311 123.124 122.820 -0.011 0.000 2.540 78 A HA 0.911 5.237 4.320 0.010 0.000 0.291 78 A C -1.198 176.386 177.584 -0.001 0.000 1.083 78 A CA -0.306 51.720 52.037 -0.017 0.000 0.650 78 A CB 1.412 20.395 19.000 -0.029 0.000 1.292 78 A HN 1.256 nan 8.150 nan 0.000 0.435 79 G N -1.059 107.737 108.800 -0.007 0.000 2.660 79 G HA2 0.677 4.643 3.960 0.010 0.000 0.290 79 G HA3 0.677 4.643 3.960 0.010 0.000 0.290 79 G C -1.266 173.630 174.900 -0.006 0.000 1.432 79 G CA -0.025 45.069 45.100 -0.010 0.000 0.807 79 G HN 1.817 nan 8.290 nan 0.000 0.485 80 H N -2.354 116.691 119.070 -0.041 0.000 2.651 80 H HA 0.711 5.273 4.556 0.010 0.000 0.353 80 H C 0.443 175.741 175.328 -0.050 0.000 1.178 80 H CA -0.724 55.284 56.048 -0.067 0.000 1.224 80 H CB 2.199 31.916 29.762 -0.074 0.000 1.702 80 H HN 0.737 nan 8.280 nan 0.000 0.550 81 G N 0.258 109.073 108.800 0.024 0.000 4.464 81 G HA2 0.511 4.478 3.960 0.010 0.000 0.297 81 G HA3 0.511 4.478 3.960 0.010 0.000 0.297 81 G C -0.110 174.811 174.900 0.035 0.000 1.342 81 G CA -0.243 44.852 45.100 -0.009 0.000 1.335 81 G HN 1.136 nan 8.290 nan 0.000 0.609 82 G N 0.258 109.107 108.800 0.081 0.000 3.438 82 G HA2 0.075 4.041 3.960 0.010 0.000 0.684 82 G HA3 0.075 4.041 3.960 0.010 0.000 0.684 82 G C -0.240 174.766 174.900 0.177 0.000 1.192 82 G CA -0.804 44.350 45.100 0.091 0.000 1.013 82 G HN 0.450 nan 8.290 nan 0.000 0.530 83 T N 2.965 117.626 114.554 0.178 0.000 2.888 83 T HA 0.442 4.798 4.350 0.010 0.000 0.301 83 T C 0.502 175.227 174.700 0.040 0.000 1.001 83 T CA 0.091 62.270 62.100 0.132 0.000 1.147 83 T CB 0.843 69.793 68.868 0.136 0.000 0.931 83 T HN 0.448 nan 8.240 nan 0.000 0.541 84 L N 4.046 125.254 121.223 -0.024 0.000 2.307 84 L HA 0.389 4.735 4.340 0.010 0.000 0.284 84 L C 0.328 177.183 176.870 -0.026 0.000 1.023 84 L CA -0.619 54.218 54.840 -0.004 0.000 0.810 84 L CB 1.428 43.474 42.059 -0.020 0.000 1.231 84 L HN 0.570 nan 8.230 nan 0.000 0.423 85 D N 5.040 125.442 120.400 0.003 0.000 2.399 85 D HA 0.103 4.749 4.640 0.010 0.000 0.241 85 D C -1.474 174.815 176.300 -0.020 0.000 1.133 85 D CA -1.258 52.739 54.000 -0.005 0.000 0.890 85 D CB 0.925 41.732 40.800 0.013 0.000 1.201 85 D HN 0.307 nan 8.370 nan 0.000 0.432 86 P HA -0.181 nan 4.420 nan 0.000 0.218 86 P C 0.869 178.160 177.300 -0.016 0.000 1.152 86 P CA 1.577 64.658 63.100 -0.032 0.000 0.857 86 P CB 0.268 31.953 31.700 -0.024 0.000 0.787 87 K N -1.161 119.233 120.400 -0.010 0.000 2.525 87 K HA 0.063 4.389 4.320 0.010 0.000 0.192 87 K C 0.189 176.790 176.600 0.002 0.000 1.029 87 K CA 0.161 56.445 56.287 -0.005 0.000 1.029 87 K CB -0.012 32.481 32.500 -0.011 0.000 0.814 87 K HN 0.055 nan 8.250 nan 0.000 0.503 88 V N 1.333 121.250 119.914 0.004 0.000 2.539 88 V HA 0.153 4.279 4.120 0.010 0.000 0.292 88 V C 0.262 176.364 176.094 0.014 0.000 1.045 88 V CA -0.713 61.599 62.300 0.020 0.000 0.945 88 V CB 1.579 33.428 31.823 0.042 0.000 0.993 88 V HN 0.180 nan 8.190 nan 0.000 0.464 89 S N 2.437 118.151 115.700 0.023 0.000 2.726 89 S HA 1.025 5.501 4.470 0.010 0.000 0.308 89 S C 0.060 174.666 174.600 0.010 0.000 1.115 89 S CA 0.076 58.284 58.200 0.013 0.000 0.965 89 S CB 1.947 65.158 63.200 0.018 0.000 1.145 89 S HN 2.133 nan 8.310 nan 0.000 0.532 90 G N -0.653 108.144 108.800 -0.004 0.000 2.384 90 G HA2 -0.000 3.966 3.960 0.010 0.000 0.204 90 G HA3 -0.000 3.966 3.960 0.010 0.000 0.204 90 G C -0.841 174.035 174.900 -0.039 0.000 1.237 90 G CA -0.502 44.587 45.100 -0.018 0.000 1.060 90 G HN 1.564 nan 8.290 nan 0.000 0.514 91 V N 0.729 120.609 119.914 -0.056 0.000 2.452 91 V HA 0.341 4.467 4.120 0.010 0.000 0.286 91 V C 0.527 176.568 176.094 -0.088 0.000 0.995 91 V CA 1.117 63.379 62.300 -0.064 0.000 1.116 91 V CB 0.571 32.363 31.823 -0.052 0.000 0.954 91 V HN 1.088 nan 8.190 nan 0.000 0.473 92 L N 9.502 130.661 121.223 -0.108 0.000 2.454 92 L HA 0.594 4.940 4.340 0.010 0.000 0.258 92 L C -2.555 174.204 176.870 -0.184 0.000 1.025 92 L CA -1.756 53.014 54.840 -0.117 0.000 0.901 92 L CB 1.769 43.765 42.059 -0.106 0.000 1.210 92 L HN 0.333 nan 8.230 nan 0.000 0.457 93 P HA 0.159 nan 4.420 nan 0.000 0.271 93 P C -1.047 176.097 177.300 -0.260 0.000 1.220 93 P CA 0.063 62.869 63.100 -0.489 0.000 0.768 93 P CB 1.063 32.358 31.700 -0.675 0.000 0.848 94 V N 3.353 123.122 119.914 -0.242 0.000 2.349 94 V HA 0.537 4.663 4.120 0.010 0.000 0.284 94 V C 0.364 176.382 176.094 -0.126 0.000 1.014 94 V CA -0.910 61.315 62.300 -0.126 0.000 0.826 94 V CB 1.125 32.892 31.823 -0.094 0.000 1.009 94 V HN 0.621 nan 8.190 nan 0.000 0.431 95 A N 6.494 129.259 122.820 -0.092 0.000 2.363 95 A HA 0.846 5.172 4.320 0.010 0.000 0.270 95 A C -0.428 177.118 177.584 -0.062 0.000 1.121 95 A CA -0.272 51.721 52.037 -0.074 0.000 0.800 95 A CB 0.374 19.345 19.000 -0.048 0.000 1.052 95 A HN 0.816 nan 8.150 nan 0.000 0.493 96 L N 1.993 123.172 121.223 -0.074 0.000 2.334 96 L HA 0.503 4.849 4.340 0.010 0.000 0.273 96 L C 0.761 177.579 176.870 -0.086 0.000 1.013 96 L CA -0.855 53.940 54.840 -0.074 0.000 0.816 96 L CB 0.892 42.900 42.059 -0.086 0.000 1.278 96 L HN 0.921 nan 8.230 nan 0.000 0.431 97 E N 1.197 121.350 120.200 -0.077 0.000 3.360 97 E HA -0.363 3.993 4.350 0.010 0.000 0.397 97 E C 1.030 177.560 176.600 -0.116 0.000 1.549 97 E CA 1.897 58.235 56.400 -0.103 0.000 1.539 97 E CB -0.603 29.009 29.700 -0.147 0.000 1.621 97 E HN 0.673 nan 8.360 nan 0.000 0.465 98 K N 0.966 121.224 120.400 -0.237 0.000 2.362 98 K HA 0.027 4.353 4.320 0.010 0.000 0.200 98 K C 1.807 178.421 176.600 0.024 0.000 1.046 98 K CA 1.048 57.212 56.287 -0.204 0.000 0.952 98 K CB -0.092 32.108 32.500 -0.500 0.000 0.753 98 K HN 0.421 nan 8.250 nan 0.000 0.466 99 A N 0.323 123.130 122.820 -0.022 0.000 2.251 99 A HA 0.004 4.330 4.320 0.010 0.000 0.209 99 A C 1.749 179.367 177.584 0.057 0.000 1.187 99 A CA 0.622 52.688 52.037 0.048 0.000 0.823 99 A CB -0.346 18.645 19.000 -0.015 0.000 0.846 99 A HN 0.143 nan 8.150 nan 0.000 0.486 100 T N 0.885 115.475 114.554 0.060 0.000 2.624 100 T HA -0.220 4.136 4.350 0.010 0.000 0.268 100 T C 1.939 176.695 174.700 0.092 0.000 1.041 100 T CA 1.704 63.830 62.100 0.044 0.000 1.159 100 T CB -0.301 68.579 68.868 0.020 0.000 0.863 100 T HN 0.492 nan 8.240 nan 0.000 0.434 101 R N 1.559 122.181 120.500 0.204 0.000 2.261 101 R HA -0.067 4.279 4.340 0.010 0.000 0.236 101 R C 2.440 178.912 176.300 0.287 0.000 1.141 101 R CA 0.963 57.212 56.100 0.248 0.000 1.001 101 R CB -1.465 28.978 30.300 0.238 0.000 0.866 101 R HN 0.571 nan 8.270 nan 0.000 0.468 102 V N -0.487 119.515 119.914 0.145 0.000 3.026 102 V HA -0.145 3.981 4.120 0.010 0.000 0.265 102 V C 2.484 178.603 176.094 0.041 0.000 1.121 102 V CA 1.308 63.587 62.300 -0.035 0.000 1.142 102 V CB -1.359 30.305 31.823 -0.264 0.000 0.730 102 V HN 0.113 nan 8.190 nan 0.000 0.503 103 V N -2.162 117.778 119.914 0.043 0.000 2.594 103 V HA -0.302 3.824 4.120 0.010 0.000 0.253 103 V C 2.522 178.643 176.094 0.044 0.000 1.069 103 V CA 2.222 64.538 62.300 0.026 0.000 1.082 103 V CB -1.224 30.579 31.823 -0.032 0.000 0.680 103 V HN 0.607 nan 8.190 nan 0.000 0.469 104 Q N 0.931 120.769 119.800 0.063 0.000 2.197 104 Q HA -0.234 4.112 4.340 0.010 0.000 0.207 104 Q C 2.142 178.191 176.000 0.080 0.000 0.984 104 Q CA 2.295 58.137 55.803 0.065 0.000 0.869 104 Q CB -0.264 28.522 28.738 0.080 0.000 0.906 104 Q HN 0.782 nan 8.270 nan 0.000 0.426 105 A N -0.453 122.427 122.820 0.100 0.000 2.169 105 A HA -0.031 4.295 4.320 0.010 0.000 0.212 105 A C 1.647 179.384 177.584 0.255 0.000 1.153 105 A CA 0.390 52.503 52.037 0.128 0.000 0.756 105 A CB 0.074 19.123 19.000 0.083 0.000 0.813 105 A HN 0.305 nan 8.150 nan 0.000 0.471 106 L N -0.617 120.709 121.223 0.172 0.000 2.253 106 L HA 0.156 4.502 4.340 0.010 0.000 0.205 106 L C 2.307 179.223 176.870 0.076 0.000 1.078 106 L CA 1.026 55.941 54.840 0.124 0.000 0.805 106 L CB -1.046 41.073 42.059 0.100 0.000 0.963 106 L HN 0.336 nan 8.230 nan 0.000 0.459 107 L N 0.279 121.539 121.223 0.061 0.000 1.990 107 L HA -0.213 4.133 4.340 0.010 0.000 0.213 107 L C -0.140 176.760 176.870 0.049 0.000 1.072 107 L CA 1.558 56.422 54.840 0.039 0.000 0.755 107 L CB -2.128 39.944 42.059 0.021 0.000 0.889 107 L HN 0.234 nan 8.230 nan 0.000 0.432 108 P HA -0.076 nan 4.420 nan 0.000 0.225 108 P C 0.336 177.690 177.300 0.092 0.000 1.148 108 P CA 0.913 64.061 63.100 0.079 0.000 0.779 108 P CB -0.076 31.678 31.700 0.089 0.000 0.780 109 A N 0.332 123.202 122.820 0.083 0.000 2.386 109 A HA 0.487 4.813 4.320 0.010 0.000 0.248 109 A C 1.011 178.611 177.584 0.027 0.000 1.082 109 A CA 0.081 52.143 52.037 0.040 0.000 0.789 109 A CB -0.331 18.590 19.000 -0.131 0.000 1.025 109 A HN 0.190 nan 8.150 nan 0.000 0.490 110 G N 1.251 110.064 108.800 0.021 0.000 2.491 110 G HA2 0.478 4.444 3.960 0.010 0.000 0.242 110 G HA3 0.478 4.444 3.960 0.010 0.000 0.242 110 G C -0.205 174.700 174.900 0.009 0.000 1.266 110 G CA -0.418 44.718 45.100 0.059 0.000 0.844 110 G HN 0.662 nan 8.290 nan 0.000 0.571 111 K N 0.750 121.175 120.400 0.041 0.000 2.340 111 K HA 0.484 4.810 4.320 0.010 0.000 0.244 111 K C -0.728 175.833 176.600 -0.064 0.000 0.973 111 K CA -0.737 55.514 56.287 -0.060 0.000 0.828 111 K CB 2.912 35.368 32.500 -0.073 0.000 1.226 111 K HN 0.681 nan 8.250 nan 0.000 0.437 112 E N 1.455 121.533 120.200 -0.204 0.000 2.248 112 E HA 0.394 4.750 4.350 0.010 0.000 0.267 112 E C -1.445 174.999 176.600 -0.260 0.000 0.877 112 E CA -0.513 55.828 56.400 -0.099 0.000 0.759 112 E CB 1.213 30.942 29.700 0.048 0.000 1.182 112 E HN 0.419 nan 8.360 nan 0.000 0.418 113 Y N 0.871 121.161 120.300 -0.016 0.000 2.602 113 Y HA 0.504 5.059 4.550 0.009 0.000 0.342 113 Y C -0.443 175.403 175.900 -0.090 0.000 1.029 113 Y CA -0.896 57.172 58.100 -0.053 0.000 1.080 113 Y CB 2.059 40.469 38.460 -0.083 0.000 1.284 113 Y HN 0.209 nan 8.280 nan 0.000 0.485 114 V N 1.991 121.940 119.914 0.058 0.000 2.409 114 V HA 0.834 4.960 4.120 0.010 0.000 0.291 114 V C -0.462 175.525 176.094 -0.177 0.000 1.020 114 V CA -0.650 61.604 62.300 -0.076 0.000 0.848 114 V CB 1.078 32.887 31.823 -0.024 0.000 0.990 114 V HN 0.858 nan 8.190 nan 0.000 0.430 115 A N 4.854 127.396 122.820 -0.464 0.000 2.380 115 A HA 0.940 5.266 4.320 0.010 0.000 0.315 115 A C -1.414 175.992 177.584 -0.297 0.000 1.101 115 A CA -0.651 51.094 52.037 -0.487 0.000 0.771 115 A CB 1.655 20.133 19.000 -0.870 0.000 1.287 115 A HN 0.722 nan 8.150 nan 0.000 0.436 116 L N 1.753 122.926 121.223 -0.083 0.000 2.316 116 L HA 0.613 4.959 4.340 0.010 0.000 0.280 116 L C -0.367 176.592 176.870 0.148 0.000 1.006 116 L CA -0.235 54.638 54.840 0.054 0.000 0.836 116 L CB 1.150 43.245 42.059 0.060 0.000 1.221 116 L HN 0.812 nan 8.230 nan 0.000 0.418 117 M N 4.114 123.850 119.600 0.227 0.000 2.157 117 M HA 0.337 4.823 4.480 0.010 0.000 0.354 117 M C -1.327 175.069 176.300 0.160 0.000 1.170 117 M CA -0.491 54.931 55.300 0.204 0.000 1.060 117 M CB 0.726 33.441 32.600 0.191 0.000 1.615 117 M HN 0.745 nan 8.290 nan 0.000 0.460 118 H N 5.099 124.176 119.070 0.011 0.000 2.519 118 H HA 0.479 5.041 4.556 0.009 0.000 0.316 118 H C -1.412 173.770 175.328 -0.243 0.000 1.065 118 H CA -0.300 55.688 56.048 -0.099 0.000 1.264 118 H CB 0.762 30.471 29.762 -0.088 0.000 1.413 118 H HN 0.722 nan 8.280 nan 0.000 0.465 119 L N 4.492 125.348 121.223 -0.611 0.000 2.418 119 L HA 0.139 4.485 4.340 0.010 0.000 0.265 119 L C 0.730 177.287 176.870 -0.522 0.000 1.143 119 L CA -0.645 53.880 54.840 -0.526 0.000 0.809 119 L CB 0.797 42.673 42.059 -0.305 0.000 1.124 119 L HN 0.793 nan 8.230 nan 0.000 0.456 120 H N 0.731 119.602 119.070 -0.332 0.000 2.539 120 H HA 0.311 4.873 4.556 0.010 0.000 0.269 120 H C 0.645 175.891 175.328 -0.136 0.000 0.980 120 H CA 0.103 56.021 56.048 -0.217 0.000 1.152 120 H CB 0.496 30.192 29.762 -0.111 0.000 1.407 120 H HN 0.689 nan 8.280 nan 0.000 0.564 121 G N -0.822 107.954 108.800 -0.041 0.000 2.682 121 G HA2 0.263 4.229 3.960 0.010 0.000 0.303 121 G HA3 0.263 4.229 3.960 0.010 0.000 0.303 121 G C -1.500 173.369 174.900 -0.052 0.000 1.341 121 G CA -0.760 44.323 45.100 -0.028 0.000 0.784 121 G HN -0.038 nan 8.290 nan 0.000 0.497 122 D N 0.105 120.486 120.400 -0.031 0.000 2.193 122 D HA 0.549 5.195 4.640 0.010 0.000 0.244 122 D C -0.507 175.775 176.300 -0.030 0.000 1.064 122 D CA 0.047 54.030 54.000 -0.029 0.000 0.845 122 D CB 2.291 43.084 40.800 -0.012 0.000 1.148 122 D HN 0.165 nan 8.370 nan 0.000 0.464 123 V N 2.764 122.658 119.914 -0.034 0.000 2.760 123 V HA 0.333 4.459 4.120 0.010 0.000 0.309 123 V C -2.266 173.814 176.094 -0.022 0.000 1.077 123 V CA -1.568 60.713 62.300 -0.032 0.000 0.910 123 V CB 2.095 33.890 31.823 -0.047 0.000 1.008 123 V HN 0.399 nan 8.190 nan 0.000 0.424 124 P HA 0.300 nan 4.420 nan 0.000 0.272 124 P C 0.629 177.922 177.300 -0.011 0.000 1.230 124 P CA -0.260 62.834 63.100 -0.010 0.000 0.788 124 P CB 0.946 32.642 31.700 -0.007 0.000 0.949 125 E N 0.384 120.581 120.200 -0.005 0.000 2.072 125 E HA -0.157 4.199 4.350 0.010 0.000 0.190 125 E C 1.167 177.764 176.600 -0.004 0.000 0.982 125 E CA 1.038 57.436 56.400 -0.003 0.000 0.803 125 E CB -0.195 29.508 29.700 0.005 0.000 0.755 125 E HN 0.522 nan 8.360 nan 0.000 0.453 126 D N 1.256 121.655 120.400 -0.001 0.000 2.158 126 D HA -0.230 4.416 4.640 0.010 0.000 0.197 126 D C 1.796 178.094 176.300 -0.003 0.000 0.995 126 D CA 1.215 55.215 54.000 -0.000 0.000 0.846 126 D CB -0.196 40.604 40.800 0.001 0.000 0.941 126 D HN 0.126 nan 8.370 nan 0.000 0.456 127 K N 0.483 120.878 120.400 -0.008 0.000 2.116 127 K HA 0.002 4.328 4.320 0.010 0.000 0.203 127 K C 2.387 178.977 176.600 -0.017 0.000 1.052 127 K CA 0.230 56.511 56.287 -0.010 0.000 0.952 127 K CB 0.047 32.539 32.500 -0.013 0.000 0.729 127 K HN 0.042 nan 8.250 nan 0.000 0.446 128 I N 1.555 122.110 120.570 -0.025 0.000 2.226 128 I HA -0.288 3.888 4.170 0.010 0.000 0.245 128 I C 1.950 178.042 176.117 -0.041 0.000 1.100 128 I CA 0.751 62.025 61.300 -0.043 0.000 1.374 128 I CB -0.225 37.748 38.000 -0.045 0.000 1.057 128 I HN 0.172 nan 8.210 nan 0.000 0.413 129 I N 1.051 121.609 120.570 -0.021 0.000 2.179 129 I HA -0.297 3.879 4.170 0.010 0.000 0.242 129 I C 2.719 178.835 176.117 -0.002 0.000 1.088 129 I CA 1.807 63.101 61.300 -0.011 0.000 1.357 129 I CB -1.612 36.390 38.000 0.004 0.000 1.051 129 I HN 0.455 nan 8.210 nan 0.000 0.409 130 Q N 1.210 121.011 119.800 0.002 0.000 2.050 130 Q HA -0.123 4.223 4.340 0.010 0.000 0.202 130 Q C 2.184 178.197 176.000 0.022 0.000 0.980 130 Q CA 1.880 57.689 55.803 0.009 0.000 0.840 130 Q CB -0.942 27.799 28.738 0.005 0.000 0.898 130 Q HN 0.239 nan 8.270 nan 0.000 0.424 131 V N 0.862 120.791 119.914 0.025 0.000 2.343 131 V HA -0.229 3.897 4.120 0.010 0.000 0.247 131 V C 2.382 178.558 176.094 0.137 0.000 1.051 131 V CA 2.038 64.381 62.300 0.072 0.000 1.036 131 V CB -0.472 31.386 31.823 0.058 0.000 0.654 131 V HN 0.473 nan 8.190 nan 0.000 0.451 132 M N -0.915 118.707 119.600 0.037 0.000 2.358 132 M HA -0.156 4.330 4.480 0.010 0.000 0.264 132 M C 1.915 178.265 176.300 0.083 0.000 1.064 132 M CA 1.525 56.824 55.300 -0.002 0.000 1.093 132 M CB -0.240 32.269 32.600 -0.152 0.000 1.401 132 M HN 0.251 nan 8.290 nan 0.000 0.440 133 K N -0.374 120.069 120.400 0.073 0.000 2.400 133 K HA -0.012 4.314 4.320 0.010 0.000 0.194 133 K C 1.410 178.047 176.600 0.061 0.000 1.033 133 K CA 0.386 56.714 56.287 0.069 0.000 1.021 133 K CB 0.108 32.635 32.500 0.044 0.000 0.808 133 K HN 0.310 nan 8.250 nan 0.000 0.505 134 E N 0.517 120.756 120.200 0.065 0.000 2.153 134 E HA -0.134 4.222 4.350 0.010 0.000 0.194 134 E C 1.399 177.910 176.600 -0.148 0.000 0.988 134 E CA 1.106 57.467 56.400 -0.065 0.000 0.811 134 E CB -0.176 29.440 29.700 -0.140 0.000 0.746 134 E HN 0.335 nan 8.360 nan 0.000 0.466 135 F N 1.438 121.359 119.950 -0.048 0.000 2.811 135 F HA 0.063 4.595 4.527 0.008 0.000 0.301 135 F C 0.896 176.674 175.800 -0.037 0.000 1.151 135 F CA 0.107 58.078 58.000 -0.048 0.000 1.412 135 F CB 0.220 39.185 39.000 -0.058 0.000 1.113 135 F HN -0.219 nan 8.300 nan 0.000 0.579 136 E N 0.610 120.874 120.200 0.107 0.000 2.316 136 E HA 0.442 4.798 4.350 0.010 0.000 0.275 136 E C 0.707 177.314 176.600 0.012 0.000 1.029 136 E CA 0.361 56.801 56.400 0.066 0.000 0.871 136 E CB 0.767 30.519 29.700 0.086 0.000 1.022 136 E HN 0.312 nan 8.360 nan 0.000 0.418 137 G N 2.861 111.651 108.800 -0.016 0.000 2.306 137 G HA2 -0.185 3.781 3.960 0.010 0.000 0.262 137 G HA3 -0.185 3.781 3.960 0.010 0.000 0.262 137 G C -1.022 173.832 174.900 -0.076 0.000 1.263 137 G CA -0.899 44.177 45.100 -0.039 0.000 1.088 137 G HN 0.531 nan 8.290 nan 0.000 0.489 138 E N 0.565 120.726 120.200 -0.066 0.000 2.217 138 E HA 0.510 4.866 4.350 0.010 0.000 0.279 138 E C 0.745 177.304 176.600 -0.068 0.000 1.068 138 E CA -0.233 56.127 56.400 -0.067 0.000 0.882 138 E CB 0.150 29.821 29.700 -0.048 0.000 1.039 138 E HN 0.752 nan 8.360 nan 0.000 0.418 139 I N 1.239 121.777 120.570 -0.053 0.000 2.797 139 I HA 0.507 4.683 4.170 0.010 0.000 0.307 139 I C -0.324 175.777 176.117 -0.026 0.000 1.033 139 I CA -1.191 60.080 61.300 -0.049 0.000 1.071 139 I CB 1.550 39.556 38.000 0.010 0.000 1.255 139 I HN 0.314 nan 8.210 nan 0.000 0.445 140 I N 3.374 123.915 120.570 -0.048 0.000 2.416 140 I HA 0.132 4.308 4.170 0.010 0.000 0.288 140 I C 0.699 176.817 176.117 0.002 0.000 1.051 140 I CA 0.180 61.458 61.300 -0.036 0.000 1.375 140 I CB 1.613 39.568 38.000 -0.075 0.000 1.407 140 I HN 0.864 nan 8.210 nan 0.000 0.516 141 Q N 6.199 126.024 119.800 0.041 0.000 2.205 141 Q HA 0.180 4.526 4.340 0.010 0.000 0.193 141 Q C 0.287 176.342 176.000 0.093 0.000 0.995 141 Q CA 0.117 55.981 55.803 0.101 0.000 0.842 141 Q CB 0.515 29.323 28.738 0.116 0.000 0.941 141 Q HN 0.462 nan 8.270 nan 0.000 0.515 142 R N 2.145 122.684 120.500 0.065 0.000 2.221 142 R HA 0.372 4.718 4.340 0.010 0.000 0.327 142 R C -2.409 173.906 176.300 0.025 0.000 1.033 142 R CA -1.957 54.172 56.100 0.049 0.000 0.887 142 R CB 0.773 31.097 30.300 0.040 0.000 1.057 142 R HN 0.328 nan 8.270 nan 0.000 0.455 143 P HA 0.057 nan 4.420 nan 0.000 0.265 143 P C -2.197 175.106 177.300 0.006 0.000 1.187 143 P CA -0.757 62.345 63.100 0.003 0.000 0.766 143 P CB -0.132 31.572 31.700 0.007 0.000 0.820 144 P HA 0.159 nan 4.420 nan 0.000 0.272 144 P C -0.755 176.546 177.300 0.002 0.000 1.240 144 P CA -0.128 62.972 63.100 0.001 0.000 0.791 144 P CB 0.400 32.098 31.700 -0.003 0.000 0.978 145 L N 1.614 122.839 121.223 0.003 0.000 2.309 145 L HA 0.303 4.649 4.340 0.010 0.000 0.282 145 L C 0.255 177.126 176.870 0.001 0.000 1.036 145 L CA -0.885 53.957 54.840 0.002 0.000 0.806 145 L CB 0.862 42.923 42.059 0.004 0.000 1.220 145 L HN 0.512 nan 8.230 nan 0.000 0.429 146 R N 1.951 122.451 120.500 -0.000 0.000 3.097 146 R HA -0.011 4.335 4.340 0.010 0.000 0.253 146 R C -0.141 176.159 176.300 -0.001 0.000 0.766 146 R CA 0.485 56.584 56.100 -0.001 0.000 1.062 146 R CB -0.542 29.757 30.300 -0.000 0.000 0.935 146 R HN 0.480 nan 8.270 nan 0.000 0.388 147 S N 0.922 116.621 115.700 -0.001 0.000 2.569 147 S HA 0.688 5.164 4.470 0.010 0.000 0.280 147 S C 0.318 174.917 174.600 -0.002 0.000 1.111 147 S CA -0.247 57.953 58.200 -0.001 0.000 0.887 147 S CB 1.810 65.009 63.200 -0.001 0.000 1.095 147 S HN 0.701 nan 8.310 nan 0.000 0.476 148 A N 2.200 125.019 122.820 -0.001 0.000 2.275 148 A HA 0.554 4.880 4.320 0.010 0.000 0.212 148 A C 0.147 177.730 177.584 -0.002 0.000 1.201 148 A CA 0.209 52.245 52.037 -0.002 0.000 0.843 148 A CB 0.093 19.092 19.000 -0.001 0.000 0.873 148 A HN 0.544 nan 8.150 nan 0.000 0.492 149 V N -0.416 119.497 119.914 -0.001 0.000 3.007 149 V HA 0.223 4.350 4.120 0.010 0.000 0.311 149 V C -0.210 175.883 176.094 -0.002 0.000 1.120 149 V CA -1.139 61.160 62.300 -0.001 0.000 0.980 149 V CB 2.149 33.971 31.823 -0.001 0.000 1.033 149 V HN 0.365 nan 8.190 nan 0.000 0.429 150 K N 4.015 124.413 120.400 -0.002 0.000 2.366 150 K HA 0.069 4.395 4.320 0.010 0.000 0.279 150 K C 0.350 176.949 176.600 -0.001 0.000 1.098 150 K CA 0.112 56.398 56.287 -0.002 0.000 1.087 150 K CB 0.114 32.612 32.500 -0.002 0.000 0.901 150 K HN 0.677 nan 8.250 nan 0.000 0.463 151 R N 2.736 123.236 120.500 -0.001 0.000 2.691 151 R HA 0.410 4.756 4.340 0.010 0.000 0.259 151 R C -0.372 175.929 176.300 0.001 0.000 1.048 151 R CA -1.121 54.979 56.100 0.001 0.000 1.086 151 R CB 0.701 31.002 30.300 0.001 0.000 1.166 151 R HN 0.261 nan 8.270 nan 0.000 0.526 152 R N 0.765 121.267 120.500 0.003 0.000 2.490 152 R HA 0.234 4.580 4.340 0.010 0.000 0.280 152 R C -0.650 175.653 176.300 0.005 0.000 1.077 152 R CA -0.683 55.420 56.100 0.005 0.000 1.065 152 R CB 0.847 31.151 30.300 0.007 0.000 1.003 152 R HN 0.564 nan 8.270 nan 0.000 0.470 153 L N 3.076 124.301 121.223 0.004 0.000 2.322 153 L HA 0.408 4.754 4.340 0.010 0.000 0.281 153 L C -0.293 176.582 176.870 0.008 0.000 1.014 153 L CA -0.303 54.538 54.840 0.003 0.000 0.815 153 L CB 1.279 43.335 42.059 -0.005 0.000 1.247 153 L HN 0.433 nan 8.230 nan 0.000 0.421 154 R N 3.317 123.826 120.500 0.014 0.000 2.291 154 R HA 0.384 4.730 4.340 0.010 0.000 0.333 154 R C -0.387 175.927 176.300 0.023 0.000 1.082 154 R CA 0.088 56.203 56.100 0.025 0.000 0.948 154 R CB 0.100 30.423 30.300 0.038 0.000 1.009 154 R HN 0.791 nan 8.270 nan 0.000 0.460 155 T N 0.856 115.420 114.554 0.017 0.000 2.876 155 T HA 0.535 4.891 4.350 0.010 0.000 0.289 155 T C -0.249 174.456 174.700 0.009 0.000 1.014 155 T CA -1.131 60.974 62.100 0.009 0.000 0.986 155 T CB 1.997 70.859 68.868 -0.009 0.000 1.021 155 T HN 0.332 nan 8.240 nan 0.000 0.458 156 R N 2.033 122.534 120.500 0.003 0.000 2.854 156 R HA 0.537 4.883 4.340 0.010 0.000 0.271 156 R C -0.531 175.720 176.300 -0.082 0.000 0.996 156 R CA -0.984 55.104 56.100 -0.020 0.000 0.961 156 R CB 2.048 32.353 30.300 0.009 0.000 1.182 156 R HN 0.692 nan 8.270 nan 0.000 0.479 157 K N 1.155 121.444 120.400 -0.184 0.000 2.156 157 K HA 0.381 4.707 4.320 0.010 0.000 0.271 157 K C -0.490 175.821 176.600 -0.481 0.000 0.995 157 K CA -0.720 55.354 56.287 -0.355 0.000 0.890 157 K CB 1.993 34.166 32.500 -0.546 0.000 1.073 157 K HN 0.157 nan 8.250 nan 0.000 0.454 158 V N 4.618 124.336 119.914 -0.326 0.000 2.328 158 V HA 0.099 4.225 4.120 0.010 0.000 0.278 158 V C 0.280 176.236 176.094 -0.230 0.000 1.021 158 V CA -0.389 61.769 62.300 -0.237 0.000 0.838 158 V CB 0.289 32.088 31.823 -0.040 0.000 0.999 158 V HN 0.747 nan 8.190 nan 0.000 0.447 159 Y N 4.839 125.119 120.300 -0.034 0.000 2.263 159 Y HA 0.036 4.592 4.550 0.009 0.000 0.292 159 Y C 0.670 176.665 175.900 0.159 0.000 1.130 159 Y CA 0.830 58.956 58.100 0.042 0.000 1.179 159 Y CB 0.151 38.641 38.460 0.050 0.000 0.998 159 Y HN 0.724 nan 8.280 nan 0.000 0.532 160 Y N -2.852 117.581 120.300 0.221 0.000 2.521 160 Y HA 0.629 5.185 4.550 0.010 0.000 0.332 160 Y C -1.629 174.372 175.900 0.168 0.000 1.121 160 Y CA -2.327 55.872 58.100 0.165 0.000 1.037 160 Y CB 0.642 39.192 38.460 0.150 0.000 1.330 160 Y HN -0.241 nan 8.280 nan 0.000 0.452 161 I N 3.084 123.839 120.570 0.309 0.000 2.418 161 I HA 0.328 4.504 4.170 0.010 0.000 0.287 161 I C -0.870 175.413 176.117 0.276 0.000 1.008 161 I CA -0.618 60.848 61.300 0.277 0.000 1.104 161 I CB 1.983 40.055 38.000 0.119 0.000 1.264 161 I HN 0.741 nan 8.210 nan 0.000 0.438 162 E N 6.472 126.875 120.200 0.337 0.000 2.145 162 E HA 0.338 4.694 4.350 0.010 0.000 0.262 162 E C -1.294 175.454 176.600 0.247 0.000 0.883 162 E CA -0.643 55.900 56.400 0.238 0.000 0.748 162 E CB 1.984 31.808 29.700 0.206 0.000 1.140 162 E HN 0.306 nan 8.360 nan 0.000 0.417 163 V N 6.389 126.408 119.914 0.175 0.000 2.439 163 V HA -0.026 4.100 4.120 0.010 0.000 0.271 163 V C 1.171 177.350 176.094 0.142 0.000 1.040 163 V CA -0.043 62.363 62.300 0.177 0.000 1.002 163 V CB 0.770 32.650 31.823 0.093 0.000 1.000 163 V HN 0.774 nan 8.190 nan 0.000 0.477 164 L N 4.121 125.438 121.223 0.156 0.000 2.034 164 L HA 0.174 4.520 4.340 0.010 0.000 0.203 164 L C 1.124 178.044 176.870 0.083 0.000 1.074 164 L CA 1.345 56.249 54.840 0.107 0.000 0.748 164 L CB -0.458 41.659 42.059 0.097 0.000 0.905 164 L HN 0.945 nan 8.230 nan 0.000 0.439 165 E N -1.544 118.709 120.200 0.088 0.000 2.423 165 E HA 0.443 4.799 4.350 0.010 0.000 0.280 165 E C -1.236 175.408 176.600 0.073 0.000 1.030 165 E CA -0.616 55.825 56.400 0.069 0.000 0.812 165 E CB 1.703 31.436 29.700 0.056 0.000 1.313 165 E HN -0.029 nan 8.360 nan 0.000 0.456 166 I N 1.480 122.084 120.570 0.057 0.000 2.468 166 I HA 0.211 4.387 4.170 0.010 0.000 0.285 166 I C -0.918 175.226 176.117 0.045 0.000 1.039 166 I CA -0.593 60.738 61.300 0.052 0.000 1.074 166 I CB 1.875 39.898 38.000 0.039 0.000 1.228 166 I HN 0.628 nan 8.210 nan 0.000 0.436 167 E N 6.602 126.833 120.200 0.051 0.000 2.255 167 E HA 0.633 4.990 4.350 0.010 0.000 0.245 167 E C 0.442 177.073 176.600 0.052 0.000 0.909 167 E CA -0.501 55.927 56.400 0.047 0.000 0.747 167 E CB 1.318 31.046 29.700 0.046 0.000 1.215 167 E HN 0.805 nan 8.360 nan 0.000 0.424 168 G N 4.537 113.361 108.800 0.040 0.000 2.559 168 G HA2 -0.404 3.562 3.960 0.010 0.000 0.282 168 G HA3 -0.404 3.562 3.960 0.010 0.000 0.282 168 G C 0.801 175.720 174.900 0.031 0.000 1.177 168 G CA 0.216 45.339 45.100 0.039 0.000 0.960 168 G HN 0.554 nan 8.290 nan 0.000 0.540 169 R N 1.249 121.779 120.500 0.050 0.000 2.297 169 R HA 0.167 4.513 4.340 0.010 0.000 0.197 169 R C -0.361 175.963 176.300 0.041 0.000 0.943 169 R CA 0.397 56.495 56.100 -0.005 0.000 1.038 169 R CB 0.133 30.404 30.300 -0.048 0.000 0.957 169 R HN 0.378 nan 8.270 nan 0.000 0.484 170 D N 0.794 121.268 120.400 0.123 0.000 2.274 170 D HA 0.192 4.838 4.640 0.010 0.000 0.239 170 D C -0.791 175.572 176.300 0.105 0.000 1.104 170 D CA -0.106 53.987 54.000 0.154 0.000 0.840 170 D CB 2.282 43.179 40.800 0.162 0.000 1.100 170 D HN -0.235 nan 8.370 nan 0.000 0.477 171 V N 3.523 123.508 119.914 0.118 0.000 2.448 171 V HA 0.333 4.459 4.120 0.010 0.000 0.295 171 V C -0.184 176.042 176.094 0.219 0.000 1.025 171 V CA -0.900 61.483 62.300 0.139 0.000 0.859 171 V CB 1.901 33.786 31.823 0.104 0.000 0.988 171 V HN 0.335 nan 8.190 nan 0.000 0.431 172 L N 7.460 128.800 121.223 0.195 0.000 2.298 172 L HA 0.784 5.130 4.340 0.010 0.000 0.284 172 L C -0.772 176.244 176.870 0.244 0.000 1.013 172 L CA 0.008 54.947 54.840 0.164 0.000 0.824 172 L CB 0.703 42.815 42.059 0.088 0.000 1.221 172 L HN 0.636 nan 8.230 nan 0.000 0.418 173 F N 2.492 122.475 119.950 0.055 0.000 2.603 173 F HA 0.678 5.210 4.527 0.008 0.000 0.317 173 F C -0.743 175.115 175.800 0.096 0.000 1.066 173 F CA -1.184 56.857 58.000 0.069 0.000 0.941 173 F CB 1.207 40.242 39.000 0.057 0.000 1.291 173 F HN 0.388 nan 8.300 nan 0.000 0.472 174 R N 2.101 122.732 120.500 0.217 0.000 2.346 174 R HA 0.746 5.092 4.340 0.010 0.000 0.311 174 R C -2.004 174.499 176.300 0.339 0.000 0.983 174 R CA -0.788 55.422 56.100 0.182 0.000 0.880 174 R CB 1.806 32.243 30.300 0.228 0.000 1.100 174 R HN 0.846 nan 8.270 nan 0.000 0.453 175 V N 3.916 123.960 119.914 0.217 0.000 2.638 175 V HA 0.681 4.807 4.120 0.010 0.000 0.306 175 V C -0.667 175.366 176.094 -0.102 0.000 1.052 175 V CA -0.374 62.017 62.300 0.152 0.000 0.885 175 V CB 1.830 33.833 31.823 0.300 0.000 0.999 175 V HN 0.921 nan 8.190 nan 0.000 0.424 176 G N 5.261 113.626 108.800 -0.725 0.000 2.335 176 G HA2 0.654 4.620 3.960 0.010 0.000 0.316 176 G HA3 0.654 4.620 3.960 0.010 0.000 0.316 176 G C -0.714 174.092 174.900 -0.157 0.000 1.129 176 G CA 0.065 44.769 45.100 -0.660 0.000 0.899 176 G HN 1.549 nan 8.290 nan 0.000 0.448 177 V N 0.012 119.985 119.914 0.097 0.000 3.160 177 V HA 0.770 4.896 4.120 0.010 0.000 0.310 177 V C -0.304 175.939 176.094 0.248 0.000 1.181 177 V CA -1.292 61.077 62.300 0.116 0.000 1.047 177 V CB 1.781 33.644 31.823 0.066 0.000 1.068 177 V HN 0.861 nan 8.190 nan 0.000 0.441 178 E N 1.955 122.216 120.200 0.101 0.000 2.366 178 E HA 0.611 4.967 4.350 0.010 0.000 0.266 178 E C 0.353 177.016 176.600 0.104 0.000 1.051 178 E CA -0.120 56.384 56.400 0.174 0.000 0.884 178 E CB 1.511 31.238 29.700 0.045 0.000 1.006 178 E HN 1.411 nan 8.360 nan 0.000 0.417 179 A N 2.758 125.640 122.820 0.103 0.000 2.565 179 A HA 0.369 4.695 4.320 0.010 0.000 0.237 179 A C 1.162 178.759 177.584 0.022 0.000 1.053 179 A CA 0.716 52.787 52.037 0.057 0.000 0.755 179 A CB -0.616 18.417 19.000 0.054 0.000 0.980 179 A HN 1.212 nan 8.150 nan 0.000 0.506 180 G N 1.738 110.517 108.800 -0.035 0.000 2.157 180 G HA2 -0.171 3.795 3.960 0.010 0.000 0.239 180 G HA3 -0.171 3.795 3.960 0.010 0.000 0.239 180 G C 0.264 175.107 174.900 -0.094 0.000 0.982 180 G CA 0.314 45.364 45.100 -0.085 0.000 0.650 180 G HN 1.305 nan 8.290 nan 0.000 0.527 181 T N 1.252 115.766 114.554 -0.067 0.000 2.728 181 T HA 0.498 4.854 4.350 0.010 0.000 0.296 181 T C -0.238 174.413 174.700 -0.081 0.000 0.940 181 T CA -0.066 62.031 62.100 -0.005 0.000 1.013 181 T CB 0.732 69.612 68.868 0.020 0.000 0.912 181 T HN 0.226 nan 8.240 nan 0.000 0.484 182 Y N 3.401 123.693 120.300 -0.014 0.000 2.404 182 Y HA 0.184 4.740 4.550 0.010 0.000 0.344 182 Y C 1.512 177.357 175.900 -0.093 0.000 0.995 182 Y CA -1.118 56.945 58.100 -0.062 0.000 1.201 182 Y CB 0.325 38.763 38.460 -0.037 0.000 1.151 182 Y HN 0.524 nan 8.280 nan 0.000 0.517 183 I N 1.971 122.490 120.570 -0.085 0.000 2.286 183 I HA -0.249 3.927 4.170 0.010 0.000 0.248 183 I C 2.414 178.529 176.117 -0.003 0.000 1.115 183 I CA 1.242 62.487 61.300 -0.092 0.000 1.392 183 I CB -0.773 37.056 38.000 -0.286 0.000 1.065 183 I HN 0.722 nan 8.210 nan 0.000 0.418 184 R N 0.564 121.067 120.500 0.006 0.000 2.112 184 R HA -0.212 4.134 4.340 0.010 0.000 0.242 184 R C 2.644 178.943 176.300 -0.001 0.000 1.137 184 R CA 2.209 58.317 56.100 0.014 0.000 0.944 184 R CB -0.238 30.069 30.300 0.012 0.000 0.857 184 R HN 0.231 nan 8.270 nan 0.000 0.435 185 S N 0.248 115.947 115.700 -0.002 0.000 2.356 185 S HA -0.130 4.346 4.470 0.010 0.000 0.223 185 S C 1.841 176.381 174.600 -0.099 0.000 1.032 185 S CA 1.139 59.283 58.200 -0.094 0.000 1.005 185 S CB -0.298 62.873 63.200 -0.048 0.000 0.867 185 S HN 0.288 nan 8.310 nan 0.000 0.449 186 L N 1.826 123.065 121.223 0.028 0.000 2.043 186 L HA -0.068 4.278 4.340 0.010 0.000 0.212 186 L C 1.968 178.762 176.870 -0.126 0.000 1.075 186 L CA 1.790 56.636 54.840 0.009 0.000 0.752 186 L CB -0.678 41.396 42.059 0.025 0.000 0.891 186 L HN 0.415 nan 8.230 nan 0.000 0.432 187 I N -1.534 119.003 120.570 -0.056 0.000 2.202 187 I HA -0.312 3.864 4.170 0.010 0.000 0.242 187 I C 2.524 178.585 176.117 -0.094 0.000 1.091 187 I CA 1.396 62.657 61.300 -0.065 0.000 1.368 187 I CB -0.510 37.525 38.000 0.058 0.000 1.058 187 I HN 0.435 nan 8.210 nan 0.000 0.410 188 H N 0.779 119.753 119.070 -0.160 0.000 2.319 188 H HA -0.255 4.307 4.556 0.010 0.000 0.297 188 H C 2.304 177.551 175.328 -0.135 0.000 1.097 188 H CA 2.139 58.084 56.048 -0.173 0.000 1.285 188 H CB -0.204 29.421 29.762 -0.228 0.000 1.368 188 H HN 0.310 nan 8.280 nan 0.000 0.495 189 H N -0.255 118.671 119.070 -0.240 0.000 2.353 189 H HA -0.074 4.487 4.556 0.009 0.000 0.300 189 H C 2.725 177.893 175.328 -0.266 0.000 1.090 189 H CA 1.525 57.431 56.048 -0.237 0.000 1.327 189 H CB -0.368 29.391 29.762 -0.006 0.000 1.383 189 H HN 0.418 nan 8.280 nan 0.000 0.508 190 I N 0.006 120.354 120.570 -0.370 0.000 2.226 190 I HA -0.166 4.010 4.170 0.010 0.000 0.245 190 I C 2.690 178.666 176.117 -0.236 0.000 1.100 190 I CA 1.205 62.209 61.300 -0.495 0.000 1.374 190 I CB -0.402 37.219 38.000 -0.632 0.000 1.057 190 I HN 0.246 nan 8.210 nan 0.000 0.413 191 G N 0.675 109.337 108.800 -0.230 0.000 2.408 191 G HA2 -0.216 3.750 3.960 0.010 0.000 0.217 191 G HA3 -0.216 3.750 3.960 0.010 0.000 0.217 191 G C 1.573 176.378 174.900 -0.159 0.000 1.150 191 G CA 0.279 45.254 45.100 -0.208 0.000 0.776 191 G HN 0.161 nan 8.290 nan 0.000 0.542 192 L N 1.217 122.335 121.223 -0.176 0.000 2.131 192 L HA 0.135 4.481 4.340 0.010 0.000 0.210 192 L C 3.016 179.856 176.870 -0.049 0.000 1.092 192 L CA 1.608 56.374 54.840 -0.124 0.000 0.759 192 L CB -0.599 41.353 42.059 -0.178 0.000 0.903 192 L HN 0.272 nan 8.230 nan 0.000 0.435 193 A N -1.910 120.901 122.820 -0.015 0.000 2.169 193 A HA 0.061 4.387 4.320 0.010 0.000 0.212 193 A C 1.892 179.480 177.584 0.006 0.000 1.153 193 A CA 0.602 52.664 52.037 0.041 0.000 0.756 193 A CB -0.344 18.765 19.000 0.181 0.000 0.813 193 A HN 0.397 nan 8.150 nan 0.000 0.471 194 L N -1.843 119.359 121.223 -0.036 0.000 2.728 194 L HA 0.273 4.619 4.340 0.010 0.000 0.238 194 L C 1.819 178.662 176.870 -0.045 0.000 1.143 194 L CA 0.429 55.242 54.840 -0.045 0.000 0.937 194 L CB 0.106 42.120 42.059 -0.075 0.000 1.225 194 L HN 0.519 nan 8.230 nan 0.000 0.507 195 G N 0.978 109.754 108.800 -0.039 0.000 3.078 195 G HA2 -0.435 3.531 3.960 0.010 0.000 0.227 195 G HA3 -0.435 3.531 3.960 0.010 0.000 0.227 195 G C 1.096 175.978 174.900 -0.030 0.000 1.306 195 G CA 0.994 46.077 45.100 -0.028 0.000 0.841 195 G HN 0.222 nan 8.290 nan 0.000 0.530 196 V N -0.331 119.556 119.914 -0.045 0.000 2.720 196 V HA 0.418 4.544 4.120 0.010 0.000 0.256 196 V C 1.907 177.976 176.094 -0.041 0.000 1.082 196 V CA 1.571 63.852 62.300 -0.032 0.000 1.101 196 V CB -1.259 30.532 31.823 -0.052 0.000 0.693 196 V HN 2.624 nan 8.190 nan 0.000 0.479 197 G N -0.845 107.880 108.800 -0.126 0.000 2.746 197 G HA2 0.465 4.431 3.960 0.010 0.000 0.685 197 G HA3 0.465 4.431 3.960 0.010 0.000 0.685 197 G C -0.500 174.033 174.900 -0.612 0.000 1.350 197 G CA -0.481 44.482 45.100 -0.228 0.000 0.837 197 G HN 2.067 nan 8.290 nan 0.000 0.564 198 A N 0.559 122.951 122.820 -0.714 0.000 2.586 198 A HA 1.024 5.351 4.320 0.010 0.000 0.290 198 A C -0.560 176.833 177.584 -0.318 0.000 1.086 198 A CA 0.454 52.033 52.037 -0.763 0.000 0.665 198 A CB 1.218 19.993 19.000 -0.375 0.000 1.279 198 A HN 2.566 nan 8.150 nan 0.000 0.423 199 H N -0.991 118.041 119.070 -0.063 0.000 2.990 199 H HA 0.700 5.263 4.556 0.011 0.000 0.336 199 H C -1.207 174.177 175.328 0.092 0.000 1.306 199 H CA -1.108 54.988 56.048 0.080 0.000 1.118 199 H CB 1.496 31.375 29.762 0.194 0.000 1.856 199 H HN 0.710 nan 8.280 nan 0.000 0.538 200 M N 2.575 122.373 119.600 0.331 0.000 2.077 200 M HA 0.182 4.668 4.480 0.010 0.000 0.348 200 M C -0.013 176.394 176.300 0.180 0.000 1.252 200 M CA -0.204 55.219 55.300 0.206 0.000 1.096 200 M CB 1.063 33.713 32.600 0.082 0.000 1.568 200 M HN 0.684 nan 8.290 nan 0.000 0.456 201 S N 3.124 118.962 115.700 0.229 0.000 2.345 201 S HA 0.010 4.486 4.470 0.010 0.000 0.219 201 S C 0.374 175.005 174.600 0.051 0.000 1.031 201 S CA 0.995 59.284 58.200 0.148 0.000 0.984 201 S CB 0.117 63.413 63.200 0.160 0.000 0.874 201 S HN 0.799 nan 8.310 nan 0.000 0.451 202 E N -0.864 119.362 120.200 0.043 0.000 2.408 202 E HA 0.629 4.985 4.350 0.010 0.000 0.275 202 E C -2.091 174.507 176.600 -0.005 0.000 0.935 202 E CA -0.624 55.784 56.400 0.014 0.000 0.775 202 E CB 1.809 31.518 29.700 0.015 0.000 1.277 202 E HN 0.034 nan 8.360 nan 0.000 0.455 203 L N 2.329 123.551 121.223 -0.001 0.000 2.543 203 L HA 0.509 4.855 4.340 0.010 0.000 0.265 203 L C -1.698 175.206 176.870 0.057 0.000 0.945 203 L CA -0.178 54.665 54.840 0.004 0.000 0.869 203 L CB 1.739 43.786 42.059 -0.020 0.000 1.294 203 L HN 0.538 nan 8.230 nan 0.000 0.405 204 R N 3.734 124.284 120.500 0.083 0.000 2.621 204 R HA 0.602 4.948 4.340 0.010 0.000 0.292 204 R C -1.018 175.351 176.300 0.116 0.000 0.969 204 R CA -0.810 55.340 56.100 0.083 0.000 0.887 204 R CB 1.570 31.890 30.300 0.033 0.000 1.180 204 R HN 0.740 nan 8.270 nan 0.000 0.450 205 R N 2.290 122.806 120.500 0.027 0.000 2.221 205 R HA 0.135 4.481 4.340 0.010 0.000 0.327 205 R C 0.069 176.267 176.300 -0.170 0.000 1.033 205 R CA 0.159 56.121 56.100 -0.230 0.000 0.887 205 R CB 0.970 31.082 30.300 -0.313 0.000 1.057 205 R HN 0.884 nan 8.270 nan 0.000 0.455 206 T N 0.953 115.395 114.554 -0.188 0.000 3.023 206 T HA 0.302 4.658 4.350 0.010 0.000 0.253 206 T C 0.560 175.217 174.700 -0.072 0.000 1.038 206 T CA -0.171 61.881 62.100 -0.081 0.000 0.962 206 T CB 0.342 69.195 68.868 -0.025 0.000 1.018 206 T HN 0.502 nan 8.240 nan 0.000 0.521 207 R N 0.206 120.624 120.500 -0.137 0.000 2.561 207 R HA 0.561 4.907 4.340 0.010 0.000 0.266 207 R C -1.824 174.402 176.300 -0.125 0.000 1.091 207 R CA -0.414 55.636 56.100 -0.084 0.000 0.927 207 R CB 2.137 32.410 30.300 -0.044 0.000 1.240 207 R HN 0.109 nan 8.270 nan 0.000 0.449 208 S N 1.286 116.961 115.700 -0.043 0.000 2.721 208 S HA 0.492 4.968 4.470 0.010 0.000 0.264 208 S C 0.552 175.134 174.600 -0.030 0.000 1.161 208 S CA 0.466 58.642 58.200 -0.040 0.000 1.113 208 S CB 0.966 64.156 63.200 -0.017 0.000 1.079 208 S HN 0.953 nan 8.310 nan 0.000 0.479 209 G N 6.954 115.670 108.800 -0.141 0.000 2.685 209 G HA2 -0.282 3.684 3.960 0.010 0.000 0.329 209 G HA3 -0.282 3.684 3.960 0.010 0.000 0.329 209 G C -1.734 173.008 174.900 -0.262 0.000 1.271 209 G CA 0.699 45.605 45.100 -0.323 0.000 1.003 209 G HN 0.595 nan 8.290 nan 0.000 0.549 210 P HA 0.185 nan 4.420 nan 0.000 0.223 210 P C 0.511 177.572 177.300 -0.399 0.000 1.151 210 P CA 0.753 63.626 63.100 -0.379 0.000 0.787 210 P CB 0.006 31.408 31.700 -0.496 0.000 0.788 211 F N 1.549 121.446 119.950 -0.089 0.000 2.410 211 F HA 0.318 4.851 4.527 0.010 0.000 0.348 211 F C 1.425 177.190 175.800 -0.058 0.000 1.106 211 F CA -0.314 57.650 58.000 -0.059 0.000 1.163 211 F CB 0.725 39.690 39.000 -0.058 0.000 1.129 211 F HN -0.187 nan 8.300 nan 0.000 0.516 212 K N 0.902 121.380 120.400 0.130 0.000 2.430 212 K HA 0.470 4.796 4.320 0.010 0.000 0.268 212 K C -1.136 175.501 176.600 0.063 0.000 1.043 212 K CA -1.035 55.289 56.287 0.062 0.000 0.899 212 K CB 1.227 33.742 32.500 0.024 0.000 1.472 212 K HN 0.465 nan 8.250 nan 0.000 0.451 213 E N 1.801 122.024 120.200 0.038 0.000 1.858 213 E HA 0.046 4.402 4.350 0.010 0.000 0.267 213 E C -1.088 175.538 176.600 0.043 0.000 1.215 213 E CA 0.136 56.559 56.400 0.039 0.000 0.952 213 E CB 0.351 30.067 29.700 0.027 0.000 1.058 213 E HN 0.499 nan 8.360 nan 0.000 0.407 214 D N 0.394 120.827 120.400 0.055 0.000 2.867 214 D HA 0.065 4.711 4.640 0.010 0.000 0.308 214 D C 0.467 176.806 176.300 0.065 0.000 1.202 214 D CA -0.647 53.384 54.000 0.053 0.000 1.035 214 D CB 0.108 40.936 40.800 0.047 0.000 1.427 214 D HN -0.036 nan 8.370 nan 0.000 0.570 215 E N -0.834 119.404 120.200 0.064 0.000 2.265 215 E HA -0.084 4.272 4.350 0.010 0.000 0.196 215 E C 1.699 178.355 176.600 0.094 0.000 0.996 215 E CA 1.953 58.398 56.400 0.075 0.000 0.832 215 E CB -0.881 28.857 29.700 0.064 0.000 0.756 215 E HN 0.631 nan 8.360 nan 0.000 0.491 216 T N -1.268 113.343 114.554 0.095 0.000 3.067 216 T HA 0.036 4.392 4.350 0.010 0.000 0.261 216 T C 0.714 175.482 174.700 0.114 0.000 1.110 216 T CA -0.363 61.804 62.100 0.112 0.000 1.113 216 T CB -0.233 68.710 68.868 0.124 0.000 0.917 216 T HN 0.094 nan 8.240 nan 0.000 0.499 217 L N 2.021 123.305 121.223 0.100 0.000 2.500 217 L HA 0.523 4.869 4.340 0.010 0.000 0.272 217 L C -0.427 176.494 176.870 0.086 0.000 1.149 217 L CA -0.308 54.580 54.840 0.080 0.000 0.897 217 L CB 0.012 42.111 42.059 0.066 0.000 1.178 217 L HN 0.393 nan 8.230 nan 0.000 0.473 218 I N 4.154 124.769 120.570 0.075 0.000 2.689 218 I HA 0.482 4.658 4.170 0.010 0.000 0.299 218 I C 0.119 176.268 176.117 0.054 0.000 1.059 218 I CA -0.432 60.921 61.300 0.088 0.000 1.055 218 I CB 2.183 40.260 38.000 0.129 0.000 1.243 218 I HN 0.795 nan 8.210 nan 0.000 0.425 219 T N 3.593 118.179 114.554 0.053 0.000 2.847 219 T HA 0.311 4.667 4.350 0.010 0.000 0.279 219 T C 1.261 175.983 174.700 0.038 0.000 0.984 219 T CA -0.641 61.496 62.100 0.062 0.000 0.988 219 T CB 1.257 70.194 68.868 0.115 0.000 1.040 219 T HN 0.615 nan 8.240 nan 0.000 0.528 220 L N 0.313 121.549 121.223 0.021 0.000 2.042 220 L HA -0.138 4.208 4.340 0.010 0.000 0.210 220 L C 3.015 179.824 176.870 -0.103 0.000 1.076 220 L CA 1.442 56.254 54.840 -0.047 0.000 0.749 220 L CB -0.678 41.330 42.059 -0.085 0.000 0.893 220 L HN 0.779 nan 8.230 nan 0.000 0.432 221 H N -0.488 118.562 119.070 -0.032 0.000 2.290 221 H HA -0.178 4.384 4.556 0.010 0.000 0.298 221 H C 1.795 177.029 175.328 -0.156 0.000 1.087 221 H CA 1.722 57.724 56.048 -0.076 0.000 1.291 221 H CB -0.140 29.579 29.762 -0.070 0.000 1.369 221 H HN 0.393 nan 8.280 nan 0.000 0.492 222 D N 0.790 121.135 120.400 -0.091 0.000 2.117 222 D HA -0.110 4.536 4.640 0.010 0.000 0.198 222 D C 2.428 178.437 176.300 -0.485 0.000 0.982 222 D CA 0.417 54.135 54.000 -0.472 0.000 0.828 222 D CB -0.339 40.170 40.800 -0.484 0.000 0.967 222 D HN 0.160 nan 8.370 nan 0.000 0.464 223 L N 1.261 122.408 121.223 -0.125 0.000 1.989 223 L HA -0.192 4.154 4.340 0.010 0.000 0.211 223 L C 2.469 179.443 176.870 0.172 0.000 1.071 223 L CA 1.726 56.623 54.840 0.095 0.000 0.749 223 L CB -0.803 41.317 42.059 0.102 0.000 0.890 223 L HN 0.045 nan 8.230 nan 0.000 0.431 224 V N -3.078 116.889 119.914 0.089 0.000 2.358 224 V HA -0.179 3.947 4.120 0.010 0.000 0.246 224 V C 2.172 178.376 176.094 0.183 0.000 1.047 224 V CA 1.849 64.258 62.300 0.182 0.000 1.035 224 V CB -1.149 30.762 31.823 0.147 0.000 0.658 224 V HN 0.412 nan 8.190 nan 0.000 0.452 225 D N -0.127 120.232 120.400 -0.068 0.000 2.084 225 D HA -0.154 4.492 4.640 0.010 0.000 0.194 225 D C 2.179 178.181 176.300 -0.497 0.000 0.990 225 D CA 1.938 55.714 54.000 -0.374 0.000 0.826 225 D CB -0.512 40.028 40.800 -0.433 0.000 0.971 225 D HN 0.548 nan 8.370 nan 0.000 0.453 226 Y N 0.049 120.299 120.300 -0.083 0.000 2.151 226 Y HA -0.231 4.325 4.550 0.010 0.000 0.284 226 Y C 2.382 178.454 175.900 0.286 0.000 1.166 226 Y CA 0.306 58.560 58.100 0.257 0.000 1.163 226 Y CB -1.399 37.344 38.460 0.472 0.000 0.974 226 Y HN 0.132 nan 8.280 nan 0.000 0.511 227 Y N -0.631 119.776 120.300 0.178 0.000 2.181 227 Y HA -0.304 4.252 4.550 0.010 0.000 0.288 227 Y C 2.108 177.898 175.900 -0.183 0.000 1.146 227 Y CA 1.328 59.236 58.100 -0.320 0.000 1.164 227 Y CB -1.041 37.129 38.460 -0.484 0.000 0.982 227 Y HN 0.108 nan 8.280 nan 0.000 0.515 228 Y N -1.080 119.037 120.300 -0.304 0.000 2.242 228 Y HA -0.200 4.356 4.550 0.010 0.000 0.291 228 Y C 2.172 178.004 175.900 -0.114 0.000 1.137 228 Y CA 1.771 59.655 58.100 -0.361 0.000 1.181 228 Y CB -0.776 37.509 38.460 -0.293 0.000 0.989 228 Y HN 0.106 nan 8.280 nan 0.000 0.527 229 F N -2.466 117.597 119.950 0.188 0.000 2.494 229 F HA -0.257 4.276 4.527 0.010 0.000 0.298 229 F C 1.874 177.803 175.800 0.216 0.000 1.106 229 F CA 0.418 58.536 58.000 0.197 0.000 1.452 229 F CB -0.172 38.985 39.000 0.262 0.000 1.085 229 F HN 0.288 nan 8.300 nan 0.000 0.569 230 W N 0.958 122.313 121.300 0.090 0.000 2.728 230 W HA 0.078 4.744 4.660 0.010 0.000 0.270 230 W C 1.921 178.376 176.519 -0.107 0.000 1.150 230 W CA 0.409 57.761 57.345 0.012 0.000 1.518 230 W CB -0.288 29.170 29.460 -0.004 0.000 1.069 230 W HN -0.406 nan 8.180 nan 0.000 0.590 231 K N 0.944 120.991 120.400 -0.588 0.000 2.148 231 K HA -0.066 4.260 4.320 0.010 0.000 0.204 231 K C 1.620 177.994 176.600 -0.376 0.000 1.050 231 K CA 1.741 57.575 56.287 -0.754 0.000 0.942 231 K CB -0.281 31.677 32.500 -0.903 0.000 0.724 231 K HN 0.413 nan 8.250 nan 0.000 0.446 232 E N 0.039 120.132 120.200 -0.178 0.000 2.162 232 E HA -0.033 4.323 4.350 0.010 0.000 0.193 232 E C 0.622 177.225 176.600 0.006 0.000 0.953 232 E CA 0.599 56.969 56.400 -0.051 0.000 0.849 232 E CB 0.210 29.936 29.700 0.043 0.000 0.810 232 E HN 0.247 nan 8.360 nan 0.000 0.470 233 D N -0.543 119.903 120.400 0.077 0.000 2.349 233 D HA 0.127 4.773 4.640 0.010 0.000 0.214 233 D C 0.695 177.050 176.300 0.092 0.000 1.063 233 D CA 0.529 54.589 54.000 0.099 0.000 0.847 233 D CB 0.900 41.792 40.800 0.154 0.000 0.933 233 D HN 0.243 nan 8.370 nan 0.000 0.513 234 G N 1.129 109.970 108.800 0.069 0.000 2.203 234 G HA2 -0.307 3.659 3.960 0.010 0.000 0.263 234 G HA3 -0.307 3.659 3.960 0.010 0.000 0.263 234 G C 0.141 175.174 174.900 0.223 0.000 1.012 234 G CA -0.106 45.055 45.100 0.102 0.000 0.749 234 G HN 0.394 nan 8.290 nan 0.000 0.512 235 I N 0.313 121.066 120.570 0.304 0.000 2.339 235 I HA 0.304 4.480 4.170 0.010 0.000 0.290 235 I C 1.273 177.635 176.117 0.409 0.000 0.994 235 I CA -0.254 61.230 61.300 0.307 0.000 1.191 235 I CB 1.438 39.609 38.000 0.285 0.000 1.343 235 I HN 0.446 nan 8.210 nan 0.000 0.458 236 E N 3.454 123.801 120.200 0.244 0.000 2.431 236 E HA -0.035 4.321 4.350 0.010 0.000 0.200 236 E C 0.896 177.486 176.600 -0.016 0.000 0.995 236 E CA 0.152 56.588 56.400 0.060 0.000 0.915 236 E CB 0.300 29.964 29.700 -0.060 0.000 0.930 236 E HN 0.539 nan 8.360 nan 0.000 0.496 237 E N 0.874 121.027 120.200 -0.078 0.000 2.097 237 E HA -0.195 4.161 4.350 0.010 0.000 0.196 237 E C 1.332 177.766 176.600 -0.277 0.000 1.000 237 E CA 1.795 58.048 56.400 -0.245 0.000 0.804 237 E CB -0.423 29.035 29.700 -0.403 0.000 0.740 237 E HN 0.492 nan 8.360 nan 0.000 0.454 238 Y N -1.172 119.094 120.300 -0.056 0.000 2.153 238 Y HA -0.121 4.435 4.550 0.010 0.000 0.289 238 Y C 2.109 177.980 175.900 -0.048 0.000 1.127 238 Y CA 0.951 58.898 58.100 -0.256 0.000 1.131 238 Y CB -0.408 37.774 38.460 -0.463 0.000 0.995 238 Y HN 0.042 nan 8.280 nan 0.000 0.505 239 F N 1.332 121.396 119.950 0.190 0.000 2.202 239 F HA -0.196 4.337 4.527 0.010 0.000 0.301 239 F C 2.528 178.377 175.800 0.083 0.000 1.082 239 F CA 1.447 59.574 58.000 0.211 0.000 1.313 239 F CB -0.392 38.712 39.000 0.175 0.000 1.024 239 F HN -0.099 nan 8.300 nan 0.000 0.495 240 R N 0.069 120.535 120.500 -0.057 0.000 2.092 240 R HA -0.159 4.187 4.340 0.010 0.000 0.231 240 R C 2.080 178.344 176.300 -0.061 0.000 1.119 240 R CA 1.254 57.264 56.100 -0.151 0.000 0.970 240 R CB -0.206 29.961 30.300 -0.223 0.000 0.864 240 R HN -0.035 nan 8.270 nan 0.000 0.440 241 K N 0.314 120.690 120.400 -0.041 0.000 2.288 241 K HA 0.081 4.407 4.320 0.010 0.000 0.201 241 K C 1.483 178.127 176.600 0.073 0.000 1.048 241 K CA 1.206 57.496 56.287 0.006 0.000 0.956 241 K CB -0.070 32.418 32.500 -0.019 0.000 0.746 241 K HN 0.308 nan 8.250 nan 0.000 0.461 242 A N -0.156 122.715 122.820 0.086 0.000 2.067 242 A HA 0.160 4.486 4.320 0.010 0.000 0.217 242 A C 0.651 178.231 177.584 -0.006 0.000 1.156 242 A CA 0.406 52.516 52.037 0.122 0.000 0.683 242 A CB -0.121 19.028 19.000 0.248 0.000 0.808 242 A HN 0.179 nan 8.150 nan 0.000 0.455 243 I N 1.009 121.529 120.570 -0.083 0.000 2.378 243 I HA 0.243 4.419 4.170 0.010 0.000 0.291 243 I C -0.700 175.407 176.117 -0.018 0.000 0.992 243 I CA -0.696 60.513 61.300 -0.150 0.000 1.154 243 I CB 1.705 39.466 38.000 -0.398 0.000 1.315 243 I HN 0.168 nan 8.210 nan 0.000 0.448 244 Q N 6.593 126.378 119.800 -0.024 0.000 2.226 244 Q HA 0.466 4.812 4.340 0.010 0.000 0.256 244 Q C -2.466 173.531 176.000 -0.006 0.000 0.962 244 Q CA -2.341 53.508 55.803 0.077 0.000 0.887 244 Q CB 0.944 29.789 28.738 0.179 0.000 1.282 244 Q HN 0.243 nan 8.270 nan 0.000 0.449 245 P HA -0.012 nan 4.420 nan 0.000 0.264 245 P C 0.826 178.163 177.300 0.062 0.000 1.193 245 P CA 0.283 63.430 63.100 0.079 0.000 0.763 245 P CB 0.285 32.065 31.700 0.132 0.000 0.810 246 M N 1.517 121.144 119.600 0.045 0.000 2.260 246 M HA -0.232 4.254 4.480 0.010 0.000 0.261 246 M C 1.093 177.387 176.300 -0.010 0.000 1.066 246 M CA 1.943 57.249 55.300 0.010 0.000 1.082 246 M CB -1.076 31.498 32.600 -0.044 0.000 1.388 246 M HN 0.087 nan 8.290 nan 0.000 0.419 247 E N 1.645 121.847 120.200 0.003 0.000 2.136 247 E HA -0.243 4.113 4.350 0.010 0.000 0.202 247 E C 1.932 178.524 176.600 -0.013 0.000 1.019 247 E CA 2.072 58.469 56.400 -0.005 0.000 0.819 247 E CB -0.394 29.326 29.700 0.033 0.000 0.739 247 E HN 0.531 nan 8.360 nan 0.000 0.458 248 K N 0.648 121.045 120.400 -0.005 0.000 2.074 248 K HA -0.117 4.209 4.320 0.010 0.000 0.209 248 K C 1.759 178.249 176.600 -0.184 0.000 1.048 248 K CA 1.615 57.840 56.287 -0.103 0.000 0.926 248 K CB -0.590 31.863 32.500 -0.078 0.000 0.713 248 K HN 0.153 nan 8.250 nan 0.000 0.444 249 A N -0.455 122.369 122.820 0.006 0.000 2.172 249 A HA -0.019 4.308 4.320 0.010 0.000 0.216 249 A C 1.774 179.433 177.584 0.125 0.000 1.154 249 A CA 1.397 53.510 52.037 0.127 0.000 0.701 249 A CB -0.037 19.087 19.000 0.206 0.000 0.789 249 A HN 0.159 nan 8.150 nan 0.000 0.465 250 V N -0.813 119.117 119.914 0.027 0.000 3.253 250 V HA 0.095 4.221 4.120 0.010 0.000 0.320 250 V C 1.535 177.592 176.094 -0.061 0.000 1.442 250 V CA 0.514 62.789 62.300 -0.042 0.000 1.097 250 V CB 0.245 32.009 31.823 -0.099 0.000 1.008 250 V HN 0.747 nan 8.190 nan 0.000 0.463 251 E N 0.392 120.614 120.200 0.037 0.000 2.347 251 E HA -0.211 4.145 4.350 0.010 0.000 0.196 251 E C 1.748 178.385 176.600 0.063 0.000 1.008 251 E CA 1.279 57.695 56.400 0.026 0.000 0.852 251 E CB 0.111 29.792 29.700 -0.031 0.000 0.783 251 E HN 0.896 nan 8.360 nan 0.000 0.505 252 H N -0.640 118.384 119.070 -0.077 0.000 2.592 252 H HA 0.194 4.756 4.556 0.010 0.000 0.265 252 H C 0.690 175.986 175.328 -0.053 0.000 0.955 252 H CA -0.233 55.775 56.048 -0.067 0.000 1.175 252 H CB -0.382 29.337 29.762 -0.071 0.000 1.433 252 H HN 0.083 nan 8.280 nan 0.000 0.537 253 L N 2.599 123.511 121.223 -0.519 0.000 2.418 253 L HA 0.303 4.649 4.340 0.010 0.000 0.265 253 L C -2.097 174.692 176.870 -0.135 0.000 1.143 253 L CA -2.043 52.582 54.840 -0.359 0.000 0.809 253 L CB 0.618 42.456 42.059 -0.369 0.000 1.124 253 L HN -0.004 nan 8.230 nan 0.000 0.456 254 P HA 0.161 nan 4.420 nan 0.000 0.271 254 P C -1.234 176.091 177.300 0.042 0.000 1.216 254 P CA -0.139 63.024 63.100 0.104 0.000 0.776 254 P CB 0.552 32.276 31.700 0.040 0.000 0.881 255 K N 1.099 121.528 120.400 0.048 0.000 2.259 255 K HA 0.549 4.875 4.320 0.010 0.000 0.252 255 K C -1.092 175.181 176.600 -0.546 0.000 0.936 255 K CA -1.006 54.955 56.287 -0.543 0.000 0.810 255 K CB 2.000 33.794 32.500 -1.177 0.000 1.143 255 K HN 0.109 nan 8.250 nan 0.000 0.427 256 V N 2.840 122.489 119.914 -0.441 0.000 2.357 256 V HA 0.286 4.412 4.120 0.010 0.000 0.284 256 V C -0.656 175.278 176.094 -0.267 0.000 1.018 256 V CA -0.922 61.247 62.300 -0.218 0.000 0.841 256 V CB 0.773 32.540 31.823 -0.094 0.000 0.991 256 V HN 0.685 nan 8.190 nan 0.000 0.437 257 W N 6.328 127.585 121.300 -0.072 0.000 2.332 257 W HA 0.520 5.186 4.660 0.010 0.000 0.306 257 W C 0.185 176.683 176.519 -0.034 0.000 1.149 257 W CA -0.361 56.952 57.345 -0.052 0.000 1.271 257 W CB 1.358 30.785 29.460 -0.056 0.000 1.243 257 W HN 0.591 nan 8.180 nan 0.000 0.459 258 I N 0.781 121.429 120.570 0.129 0.000 2.918 258 I HA 0.544 4.720 4.170 0.010 0.000 0.316 258 I C 0.011 176.184 176.117 0.094 0.000 1.001 258 I CA -1.104 60.244 61.300 0.081 0.000 1.142 258 I CB 1.296 39.306 38.000 0.016 0.000 1.356 258 I HN 0.254 nan 8.210 nan 0.000 0.524 259 K N 1.407 121.856 120.400 0.081 0.000 2.090 259 K HA 0.329 4.656 4.320 0.010 0.000 0.249 259 K C -0.321 176.341 176.600 0.103 0.000 0.995 259 K CA -0.680 55.669 56.287 0.102 0.000 0.914 259 K CB 0.963 33.524 32.500 0.102 0.000 1.057 259 K HN 0.448 nan 8.250 nan 0.000 0.462 260 D N 0.727 121.240 120.400 0.189 0.000 2.178 260 D HA -0.128 4.518 4.640 0.010 0.000 0.201 260 D C 1.528 177.947 176.300 0.198 0.000 0.980 260 D CA 1.424 55.592 54.000 0.281 0.000 0.842 260 D CB -0.317 40.852 40.800 0.614 0.000 0.948 260 D HN 0.540 nan 8.370 nan 0.000 0.472 261 S N 0.308 116.114 115.700 0.177 0.000 2.440 261 S HA -0.135 4.341 4.470 0.010 0.000 0.240 261 S C 1.911 176.588 174.600 0.128 0.000 1.014 261 S CA 1.104 59.384 58.200 0.133 0.000 0.980 261 S CB -0.082 63.193 63.200 0.125 0.000 0.775 261 S HN 0.396 nan 8.310 nan 0.000 0.499 262 A N 0.583 123.457 122.820 0.090 0.000 2.140 262 A HA 0.401 4.727 4.320 0.010 0.000 0.209 262 A C 2.088 179.694 177.584 0.037 0.000 1.181 262 A CA 0.134 52.211 52.037 0.067 0.000 0.824 262 A CB -0.263 18.758 19.000 0.034 0.000 0.879 262 A HN 0.308 nan 8.150 nan 0.000 0.480 263 V N 0.453 120.352 119.914 -0.023 0.000 2.255 263 V HA -0.284 3.842 4.120 0.010 0.000 0.247 263 V C 3.014 179.133 176.094 0.042 0.000 1.051 263 V CA 2.199 64.432 62.300 -0.111 0.000 1.018 263 V CB -1.249 30.279 31.823 -0.491 0.000 0.641 263 V HN 0.549 nan 8.190 nan 0.000 0.445 264 A N -0.203 122.727 122.820 0.184 0.000 1.969 264 A HA 0.004 4.330 4.320 0.010 0.000 0.218 264 A C 2.414 180.293 177.584 0.492 0.000 1.169 264 A CA 1.774 54.051 52.037 0.401 0.000 0.635 264 A CB -0.692 18.545 19.000 0.394 0.000 0.810 264 A HN 0.575 nan 8.150 nan 0.000 0.445 265 A N -0.349 122.643 122.820 0.287 0.000 1.883 265 A HA -0.069 4.257 4.320 0.010 0.000 0.217 265 A C 2.228 179.738 177.584 -0.124 0.000 1.186 265 A CA 1.957 53.869 52.037 -0.208 0.000 0.624 265 A CB -0.982 17.890 19.000 -0.213 0.000 0.822 265 A HN 0.392 nan 8.150 nan 0.000 0.444 266 V N 0.580 120.471 119.914 -0.040 0.000 2.295 266 V HA -0.231 3.895 4.120 0.010 0.000 0.246 266 V C 2.964 179.027 176.094 -0.052 0.000 1.049 266 V CA 2.427 64.691 62.300 -0.060 0.000 1.024 266 V CB -1.398 30.391 31.823 -0.057 0.000 0.648 266 V HN 0.852 nan 8.190 nan 0.000 0.447 267 T N -2.556 111.992 114.554 -0.010 0.000 3.007 267 T HA -0.198 4.158 4.350 0.010 0.000 0.270 267 T C 1.350 175.950 174.700 -0.168 0.000 1.107 267 T CA 1.529 63.580 62.100 -0.082 0.000 1.118 267 T CB -0.497 68.324 68.868 -0.078 0.000 0.889 267 T HN 0.621 nan 8.240 nan 0.000 0.506 268 H N 0.428 119.466 119.070 -0.054 0.000 2.517 268 H HA 0.481 5.043 4.556 0.010 0.000 0.282 268 H C 1.636 176.886 175.328 -0.130 0.000 1.023 268 H CA 0.091 56.103 56.048 -0.060 0.000 1.169 268 H CB 0.186 29.943 29.762 -0.008 0.000 1.454 268 H HN 0.535 nan 8.280 nan 0.000 0.556 269 G N -0.232 108.527 108.800 -0.070 0.000 2.144 269 G HA2 -0.198 3.769 3.960 0.010 0.000 0.218 269 G HA3 -0.198 3.769 3.960 0.010 0.000 0.218 269 G C 0.376 175.202 174.900 -0.124 0.000 0.988 269 G CA -0.040 45.003 45.100 -0.096 0.000 0.659 269 G HN 0.630 nan 8.290 nan 0.000 0.522 270 A N 0.106 122.827 122.820 -0.165 0.000 2.340 270 A HA 0.603 4.929 4.320 0.010 0.000 0.268 270 A C 0.335 177.845 177.584 -0.123 0.000 1.100 270 A CA -0.110 51.821 52.037 -0.176 0.000 0.803 270 A CB 0.504 19.347 19.000 -0.261 0.000 1.043 270 A HN 0.238 nan 8.150 nan 0.000 0.488 271 D N 0.200 120.538 120.400 -0.103 0.000 2.358 271 D HA 0.265 4.911 4.640 0.010 0.000 0.244 271 D C -0.231 176.025 176.300 -0.074 0.000 1.163 271 D CA -0.002 53.951 54.000 -0.079 0.000 0.945 271 D CB 0.992 41.754 40.800 -0.065 0.000 1.152 271 D HN 0.354 nan 8.370 nan 0.000 0.451 272 L N 1.361 122.549 121.223 -0.058 0.000 2.315 272 L HA 0.380 4.726 4.340 0.010 0.000 0.283 272 L C -0.329 176.520 176.870 -0.034 0.000 1.089 272 L CA -0.332 54.480 54.840 -0.046 0.000 0.833 272 L CB 0.127 42.162 42.059 -0.040 0.000 1.170 272 L HN 0.328 nan 8.230 nan 0.000 0.442 273 A N 4.501 127.302 122.820 -0.031 0.000 2.316 273 A HA 0.437 4.763 4.320 0.010 0.000 0.284 273 A C 1.313 178.894 177.584 -0.005 0.000 1.115 273 A CA -0.262 51.763 52.037 -0.019 0.000 0.812 273 A CB 0.752 19.739 19.000 -0.021 0.000 1.064 273 A HN 0.742 nan 8.150 nan 0.000 0.489 274 V N 2.351 122.264 119.914 -0.001 0.000 2.277 274 V HA -0.231 3.895 4.120 0.010 0.000 0.255 274 V C -0.490 175.614 176.094 0.016 0.000 1.074 274 V CA 2.880 65.185 62.300 0.008 0.000 1.058 274 V CB -1.587 30.241 31.823 0.008 0.000 0.656 274 V HN 0.843 nan 8.190 nan 0.000 0.449 275 P HA -0.061 nan 4.420 nan 0.000 0.225 275 P C 1.400 178.719 177.300 0.032 0.000 1.148 275 P CA 1.594 64.708 63.100 0.024 0.000 0.779 275 P CB -0.295 31.419 31.700 0.024 0.000 0.780 276 G N -1.037 107.780 108.800 0.029 0.000 2.813 276 G HA2 0.026 3.992 3.960 0.010 0.000 0.209 276 G HA3 0.026 3.992 3.960 0.010 0.000 0.209 276 G C 0.530 175.456 174.900 0.043 0.000 1.150 276 G CA -0.144 44.978 45.100 0.036 0.000 0.785 276 G HN 0.237 nan 8.290 nan 0.000 0.535 277 I N 1.291 121.886 120.570 0.042 0.000 2.416 277 I HA 0.261 4.437 4.170 0.010 0.000 0.288 277 I C 1.419 177.576 176.117 0.066 0.000 1.051 277 I CA -0.506 60.828 61.300 0.056 0.000 1.375 277 I CB 1.856 39.885 38.000 0.048 0.000 1.407 277 I HN 0.093 nan 8.210 nan 0.000 0.516 278 A N 6.975 129.851 122.820 0.092 0.000 1.942 278 A HA 0.155 4.481 4.320 0.010 0.000 0.209 278 A C 0.541 178.167 177.584 0.069 0.000 1.214 278 A CA 0.756 52.839 52.037 0.076 0.000 0.686 278 A CB 0.259 19.309 19.000 0.083 0.000 0.871 278 A HN 0.792 nan 8.150 nan 0.000 0.460 279 K N -1.106 119.375 120.400 0.134 0.000 2.625 279 K HA 0.637 4.963 4.320 0.010 0.000 0.284 279 K C -1.263 175.520 176.600 0.304 0.000 0.984 279 K CA -0.820 55.544 56.287 0.127 0.000 0.865 279 K CB 0.799 33.279 32.500 -0.033 0.000 1.468 279 K HN 0.507 nan 8.250 nan 0.000 0.407 280 L N -2.338 119.031 121.223 0.243 0.000 2.540 280 L HA 0.587 4.933 4.340 0.010 0.000 0.256 280 L C -1.039 175.971 176.870 0.233 0.000 1.001 280 L CA -1.344 53.643 54.840 0.245 0.000 0.843 280 L CB 1.822 43.957 42.059 0.127 0.000 1.436 280 L HN 0.767 nan 8.230 nan 0.000 0.410 281 H N 0.683 119.904 119.070 0.251 0.000 2.707 281 H HA 0.522 5.084 4.556 0.010 0.000 0.359 281 H C 0.396 175.776 175.328 0.088 0.000 1.113 281 H CA 0.275 56.421 56.048 0.164 0.000 1.422 281 H CB 1.459 31.285 29.762 0.106 0.000 1.443 281 H HN 0.876 nan 8.280 nan 0.000 0.591 282 A N 1.839 124.790 122.820 0.218 0.000 2.332 282 A HA 0.438 4.764 4.320 0.010 0.000 0.258 282 A C 1.264 178.896 177.584 0.080 0.000 1.087 282 A CA 0.109 52.215 52.037 0.115 0.000 0.802 282 A CB -0.369 18.681 19.000 0.084 0.000 1.042 282 A HN 1.083 nan 8.150 nan 0.000 0.489 283 G N -0.193 108.639 108.800 0.053 0.000 2.176 283 G HA2 -0.194 3.772 3.960 0.010 0.000 0.252 283 G HA3 -0.194 3.772 3.960 0.010 0.000 0.252 283 G C -0.065 174.853 174.900 0.030 0.000 1.024 283 G CA 0.346 45.465 45.100 0.033 0.000 0.755 283 G HN 0.760 nan 8.290 nan 0.000 0.507 284 I N 0.245 120.838 120.570 0.039 0.000 2.352 284 I HA 0.328 4.504 4.170 0.010 0.000 0.290 284 I C 0.587 176.715 176.117 0.019 0.000 1.036 284 I CA -0.394 60.923 61.300 0.028 0.000 1.336 284 I CB 0.978 38.997 38.000 0.033 0.000 1.407 284 I HN -0.042 nan 8.210 nan 0.000 0.497 285 K N 6.039 126.447 120.400 0.013 0.000 2.098 285 K HA 0.398 4.724 4.320 0.010 0.000 0.258 285 K C -0.450 176.154 176.600 0.007 0.000 0.973 285 K CA -0.692 55.601 56.287 0.011 0.000 0.898 285 K CB 0.814 33.320 32.500 0.011 0.000 1.057 285 K HN 0.430 nan 8.250 nan 0.000 0.447 286 R N 0.977 121.480 120.500 0.006 0.000 2.484 286 R HA 0.249 4.595 4.340 0.010 0.000 0.293 286 R C 0.606 176.907 176.300 0.001 0.000 1.023 286 R CA 0.466 56.568 56.100 0.002 0.000 1.037 286 R CB -0.292 30.008 30.300 0.001 0.000 0.951 286 R HN 0.838 nan 8.270 nan 0.000 0.418 287 G N 1.540 110.339 108.800 -0.002 0.000 2.213 287 G HA2 -0.222 3.744 3.960 0.010 0.000 0.226 287 G HA3 -0.222 3.744 3.960 0.010 0.000 0.226 287 G C -0.319 174.580 174.900 -0.002 0.000 0.992 287 G CA -0.023 45.076 45.100 -0.002 0.000 0.632 287 G HN 0.644 nan 8.290 nan 0.000 0.511 288 D N 0.135 120.533 120.400 -0.003 0.000 2.368 288 D HA 0.422 5.068 4.640 0.010 0.000 0.240 288 D C 0.583 176.875 176.300 -0.014 0.000 1.169 288 D CA -0.292 53.705 54.000 -0.005 0.000 0.906 288 D CB 1.066 41.863 40.800 -0.005 0.000 1.187 288 D HN 0.211 nan 8.370 nan 0.000 0.435 289 L N 2.379 123.591 121.223 -0.018 0.000 2.361 289 L HA 0.239 4.585 4.340 0.010 0.000 0.278 289 L C -0.485 176.355 176.870 -0.051 0.000 1.113 289 L CA -0.185 54.638 54.840 -0.029 0.000 0.849 289 L CB 0.563 42.606 42.059 -0.026 0.000 1.155 289 L HN 0.188 nan 8.230 nan 0.000 0.452 290 V N 2.886 122.769 119.914 -0.052 0.000 2.769 290 V HA 0.952 5.078 4.120 0.010 0.000 0.312 290 V C -0.100 175.939 176.094 -0.091 0.000 1.061 290 V CA -0.601 61.654 62.300 -0.075 0.000 0.931 290 V CB 1.475 33.259 31.823 -0.065 0.000 1.010 290 V HN 0.968 nan 8.190 nan 0.000 0.433 291 A N 5.504 128.240 122.820 -0.140 0.000 2.252 291 A HA 0.773 5.099 4.320 0.010 0.000 0.309 291 A C -0.158 177.293 177.584 -0.221 0.000 1.285 291 A CA -0.611 51.333 52.037 -0.156 0.000 0.900 291 A CB -0.041 18.847 19.000 -0.187 0.000 1.157 291 A HN 0.908 nan 8.150 nan 0.000 0.536 292 I N 4.227 124.704 120.570 -0.155 0.000 2.379 292 I HA 0.184 4.360 4.170 0.010 0.000 0.290 292 I C -0.132 175.870 176.117 -0.193 0.000 1.063 292 I CA 0.156 61.353 61.300 -0.173 0.000 1.351 292 I CB 0.623 38.566 38.000 -0.096 0.000 1.410 292 I HN 0.519 nan 8.210 nan 0.000 0.505 293 M N 4.463 123.882 119.600 -0.301 0.000 2.456 293 M HA 0.360 4.846 4.480 0.010 0.000 0.324 293 M C 0.080 176.354 176.300 -0.043 0.000 1.124 293 M CA -0.619 54.538 55.300 -0.239 0.000 0.959 293 M CB 1.383 33.675 32.600 -0.514 0.000 1.692 293 M HN 0.377 nan 8.290 nan 0.000 0.444 294 T N 1.388 115.965 114.554 0.038 0.000 2.855 294 T HA 0.182 4.538 4.350 0.010 0.000 0.322 294 T C 1.518 176.382 174.700 0.273 0.000 1.088 294 T CA -0.012 62.149 62.100 0.103 0.000 1.104 294 T CB 0.378 69.326 68.868 0.132 0.000 0.996 294 T HN 0.560 nan 8.240 nan 0.000 0.549 295 L N 1.881 123.251 121.223 0.244 0.000 2.622 295 L HA 0.063 4.409 4.340 0.010 0.000 0.233 295 L C 1.931 178.908 176.870 0.179 0.000 1.156 295 L CA 1.094 56.068 54.840 0.223 0.000 0.866 295 L CB -0.143 42.000 42.059 0.139 0.000 0.980 295 L HN 0.572 nan 8.230 nan 0.000 0.448 296 K N -0.806 119.722 120.400 0.214 0.000 2.397 296 K HA 0.074 4.400 4.320 0.010 0.000 0.202 296 K C -0.304 176.413 176.600 0.195 0.000 1.022 296 K CA -0.121 56.271 56.287 0.175 0.000 1.141 296 K CB 0.410 33.019 32.500 0.182 0.000 0.857 296 K HN 0.065 nan 8.250 nan 0.000 0.514 297 D N 1.990 122.548 120.400 0.263 0.000 2.800 297 D HA -0.142 4.504 4.640 0.010 0.000 0.232 297 D C -0.861 175.545 176.300 0.176 0.000 1.137 297 D CA 1.073 55.233 54.000 0.266 0.000 0.718 297 D CB -0.915 40.039 40.800 0.256 0.000 1.084 297 D HN 0.463 nan 8.370 nan 0.000 0.432 298 E N 0.290 120.599 120.200 0.181 0.000 2.331 298 E HA 0.370 4.726 4.350 0.010 0.000 0.272 298 E C 0.653 177.301 176.600 0.080 0.000 1.036 298 E CA -0.611 55.890 56.400 0.167 0.000 0.864 298 E CB 1.557 31.425 29.700 0.280 0.000 1.035 298 E HN 0.166 nan 8.360 nan 0.000 0.408 299 L N 4.490 125.740 121.223 0.045 0.000 2.456 299 L HA 0.012 4.358 4.340 0.010 0.000 0.277 299 L C 0.458 177.351 176.870 0.039 0.000 1.124 299 L CA -0.073 54.765 54.840 -0.003 0.000 0.880 299 L CB 0.562 42.587 42.059 -0.057 0.000 1.192 299 L HN 0.563 nan 8.230 nan 0.000 0.463 300 V N 5.532 125.457 119.914 0.019 0.000 2.426 300 V HA 0.231 4.357 4.120 0.010 0.000 0.242 300 V C 0.787 176.933 176.094 0.086 0.000 1.036 300 V CA 1.188 63.499 62.300 0.018 0.000 1.044 300 V CB -0.014 31.782 31.823 -0.044 0.000 0.688 300 V HN 0.894 nan 8.190 nan 0.000 0.462 301 A N -1.038 121.838 122.820 0.094 0.000 2.586 301 A HA 0.665 4.992 4.320 0.010 0.000 0.291 301 A C -1.598 176.052 177.584 0.111 0.000 1.062 301 A CA -0.558 51.561 52.037 0.137 0.000 0.666 301 A CB 0.832 19.828 19.000 -0.006 0.000 1.281 301 A HN 0.126 nan 8.150 nan 0.000 0.421 302 L N 0.727 122.039 121.223 0.150 0.000 2.334 302 L HA 0.800 5.146 4.340 0.010 0.000 0.275 302 L C 0.759 177.634 176.870 0.008 0.000 1.036 302 L CA -0.208 54.681 54.840 0.082 0.000 0.807 302 L CB 1.934 44.087 42.059 0.157 0.000 1.231 302 L HN 1.076 nan 8.230 nan 0.000 0.438 303 G N 1.215 110.007 108.800 -0.014 0.000 2.649 303 G HA2 0.485 4.451 3.960 0.010 0.000 0.290 303 G HA3 0.485 4.451 3.960 0.010 0.000 0.290 303 G C -1.746 173.139 174.900 -0.025 0.000 1.426 303 G CA -0.613 44.471 45.100 -0.027 0.000 0.794 303 G HN 0.179 nan 8.290 nan 0.000 0.483 304 K N 0.422 120.807 120.400 -0.025 0.000 2.183 304 K HA 0.690 5.016 4.320 0.010 0.000 0.274 304 K C 0.374 176.962 176.600 -0.021 0.000 1.009 304 K CA -0.538 55.737 56.287 -0.020 0.000 0.888 304 K CB 1.501 33.991 32.500 -0.016 0.000 1.078 304 K HN 0.752 nan 8.250 nan 0.000 0.459 305 A N 4.281 127.091 122.820 -0.017 0.000 2.454 305 A HA 0.159 4.485 4.320 0.010 0.000 0.260 305 A C 0.812 178.389 177.584 -0.011 0.000 1.106 305 A CA -0.001 52.028 52.037 -0.014 0.000 0.780 305 A CB 0.019 19.014 19.000 -0.009 0.000 1.044 305 A HN 0.652 nan 8.150 nan 0.000 0.498 306 M N 1.910 121.503 119.600 -0.012 0.000 2.428 306 M HA 0.275 4.761 4.480 0.010 0.000 0.239 306 M C -0.061 176.236 176.300 -0.005 0.000 1.121 306 M CA 0.913 56.207 55.300 -0.010 0.000 1.019 306 M CB -0.986 31.606 32.600 -0.014 0.000 1.485 306 M HN 0.731 nan 8.290 nan 0.000 0.484 307 M N -0.523 119.076 119.600 -0.002 0.000 2.683 307 M HA 0.324 4.810 4.480 0.010 0.000 0.274 307 M C -0.039 176.265 176.300 0.007 0.000 1.272 307 M CA -0.672 54.630 55.300 0.003 0.000 0.833 307 M CB 2.439 35.042 32.600 0.004 0.000 1.708 307 M HN 0.018 nan 8.290 nan 0.000 0.463 308 T N -1.998 112.562 114.554 0.011 0.000 2.902 308 T HA 0.354 4.710 4.350 0.010 0.000 0.280 308 T C 0.819 175.533 174.700 0.022 0.000 0.992 308 T CA -0.616 61.494 62.100 0.016 0.000 1.015 308 T CB 1.243 70.120 68.868 0.016 0.000 1.044 308 T HN 0.602 nan 8.240 nan 0.000 0.520 309 S N 0.505 116.224 115.700 0.031 0.000 2.381 309 S HA -0.294 4.182 4.470 0.010 0.000 0.230 309 S C 2.020 176.641 174.600 0.035 0.000 1.052 309 S CA 1.963 60.188 58.200 0.042 0.000 1.068 309 S CB -0.695 62.538 63.200 0.056 0.000 0.918 309 S HN 0.907 nan 8.310 nan 0.000 0.448 310 Q N 1.181 120.998 119.800 0.029 0.000 1.975 310 Q HA -0.231 4.115 4.340 0.010 0.000 0.205 310 Q C 1.986 177.999 176.000 0.020 0.000 0.990 310 Q CA 1.923 57.740 55.803 0.024 0.000 0.845 310 Q CB -0.295 28.454 28.738 0.020 0.000 0.913 310 Q HN 0.630 nan 8.270 nan 0.000 0.420 311 E N 0.127 120.337 120.200 0.017 0.000 2.070 311 E HA -0.246 4.110 4.350 0.010 0.000 0.197 311 E C 2.157 178.766 176.600 0.015 0.000 1.004 311 E CA 1.758 58.166 56.400 0.014 0.000 0.805 311 E CB -0.221 29.486 29.700 0.010 0.000 0.744 311 E HN 0.484 nan 8.360 nan 0.000 0.451 312 M N 0.084 119.694 119.600 0.018 0.000 2.108 312 M HA -0.187 4.299 4.480 0.010 0.000 0.261 312 M C 2.349 178.664 176.300 0.024 0.000 1.066 312 M CA 1.008 56.320 55.300 0.020 0.000 1.107 312 M CB -0.182 32.432 32.600 0.025 0.000 1.356 312 M HN 0.146 nan 8.290 nan 0.000 0.406 313 L N 0.434 121.673 121.223 0.027 0.000 2.005 313 L HA -0.136 4.210 4.340 0.010 0.000 0.207 313 L C 2.029 178.911 176.870 0.021 0.000 1.072 313 L CA 1.992 56.848 54.840 0.027 0.000 0.744 313 L CB -0.696 41.381 42.059 0.030 0.000 0.895 313 L HN 0.255 nan 8.230 nan 0.000 0.433 314 E N -0.740 119.471 120.200 0.018 0.000 2.033 314 E HA -0.093 4.263 4.350 0.010 0.000 0.189 314 E C 0.688 177.296 176.600 0.013 0.000 0.979 314 E CA 0.307 56.716 56.400 0.015 0.000 0.802 314 E CB 0.022 29.730 29.700 0.013 0.000 0.763 314 E HN 0.381 nan 8.360 nan 0.000 0.449 315 K N 0.144 120.552 120.400 0.012 0.000 2.402 315 K HA -0.044 4.282 4.320 0.010 0.000 0.265 315 K C 1.001 177.608 176.600 0.012 0.000 0.978 315 K CA 0.716 57.009 56.287 0.010 0.000 0.913 315 K CB 0.509 33.014 32.500 0.009 0.000 0.954 315 K HN 0.018 nan 8.250 nan 0.000 0.511 316 T N -0.559 114.001 114.554 0.010 0.000 2.969 316 T HA 0.068 4.424 4.350 0.010 0.000 0.258 316 T C -0.535 174.171 174.700 0.010 0.000 0.962 316 T CA 0.037 62.144 62.100 0.011 0.000 0.903 316 T CB 0.307 69.181 68.868 0.011 0.000 1.177 316 T HN 0.667 nan 8.240 nan 0.000 0.511 317 K N -0.681 119.723 120.400 0.007 0.000 2.499 317 K HA 0.707 5.033 4.320 0.010 0.000 0.277 317 K C -0.309 176.292 176.600 0.001 0.000 1.025 317 K CA -0.447 55.843 56.287 0.005 0.000 0.900 317 K CB 1.531 34.033 32.500 0.004 0.000 1.494 317 K HN 0.207 nan 8.250 nan 0.000 0.442 318 G N 0.287 109.085 108.800 -0.003 0.000 2.423 318 G HA2 0.052 4.018 3.960 0.010 0.000 0.684 318 G HA3 0.052 4.018 3.960 0.010 0.000 0.684 318 G C -1.365 173.528 174.900 -0.011 0.000 1.309 318 G CA -0.724 44.372 45.100 -0.007 0.000 0.950 318 G HN 0.568 nan 8.290 nan 0.000 0.587 319 I N 1.730 122.292 120.570 -0.014 0.000 2.312 319 I HA 0.479 4.655 4.170 0.010 0.000 0.290 319 I C 1.433 177.541 176.117 -0.016 0.000 1.008 319 I CA 0.031 61.319 61.300 -0.020 0.000 1.226 319 I CB 1.487 39.471 38.000 -0.026 0.000 1.371 319 I HN 0.879 nan 8.210 nan 0.000 0.468 320 A N 6.379 129.190 122.820 -0.015 0.000 1.935 320 A HA 0.238 4.564 4.320 0.010 0.000 0.214 320 A C 0.686 178.260 177.584 -0.017 0.000 1.178 320 A CA 0.745 52.775 52.037 -0.011 0.000 0.640 320 A CB 0.352 19.349 19.000 -0.006 0.000 0.825 320 A HN 0.440 nan 8.150 nan 0.000 0.447 321 V N 0.800 120.699 119.914 -0.025 0.000 2.668 321 V HA 0.273 4.399 4.120 0.010 0.000 0.304 321 V C -1.712 174.360 176.094 -0.037 0.000 1.071 321 V CA -0.926 61.355 62.300 -0.031 0.000 0.894 321 V CB 1.813 33.614 31.823 -0.037 0.000 1.008 321 V HN 0.400 nan 8.190 nan 0.000 0.425 322 D N 3.881 124.260 120.400 -0.035 0.000 2.352 322 D HA 0.284 4.930 4.640 0.010 0.000 0.245 322 D C -0.109 176.163 176.300 -0.045 0.000 1.224 322 D CA 0.006 53.982 54.000 -0.040 0.000 0.879 322 D CB 1.420 42.200 40.800 -0.035 0.000 1.057 322 D HN 0.279 nan 8.370 nan 0.000 0.491 323 V N 4.964 124.845 119.914 -0.056 0.000 2.485 323 V HA 0.035 4.161 4.120 0.010 0.000 0.287 323 V C 1.322 177.374 176.094 -0.070 0.000 1.022 323 V CA 0.506 62.768 62.300 -0.064 0.000 1.067 323 V CB 0.850 32.628 31.823 -0.076 0.000 0.967 323 V HN 0.645 nan 8.190 nan 0.000 0.479 324 E N 2.954 123.113 120.200 -0.068 0.000 2.207 324 E HA 0.182 4.538 4.350 0.010 0.000 0.197 324 E C 0.230 176.763 176.600 -0.113 0.000 0.914 324 E CA 0.118 56.474 56.400 -0.072 0.000 0.914 324 E CB 0.467 30.139 29.700 -0.046 0.000 0.893 324 E HN 0.364 nan 8.360 nan 0.000 0.479 325 K N 1.562 121.877 120.400 -0.142 0.000 2.376 325 K HA 0.401 4.727 4.320 0.010 0.000 0.257 325 K C -1.076 175.262 176.600 -0.435 0.000 0.939 325 K CA -0.552 55.551 56.287 -0.307 0.000 0.809 325 K CB 2.241 34.549 32.500 -0.319 0.000 1.121 325 K HN -0.108 nan 8.250 nan 0.000 0.425 326 V N 4.737 124.363 119.914 -0.479 0.000 2.472 326 V HA 0.383 4.509 4.120 0.010 0.000 0.290 326 V C 0.453 176.206 176.094 -0.567 0.000 1.037 326 V CA -0.251 61.814 62.300 -0.391 0.000 0.908 326 V CB 0.979 32.665 31.823 -0.228 0.000 0.985 326 V HN 0.682 nan 8.190 nan 0.000 0.454 327 F N 1.528 121.449 119.950 -0.048 0.000 2.711 327 F HA 0.374 4.907 4.527 0.010 0.000 0.296 327 F C 0.932 176.706 175.800 -0.043 0.000 1.096 327 F CA -0.112 57.892 58.000 0.006 0.000 1.280 327 F CB 0.530 39.559 39.000 0.048 0.000 1.060 327 F HN 0.328 nan 8.300 nan 0.000 0.608 328 M N 2.969 122.547 119.600 -0.037 0.000 2.180 328 M HA 0.338 4.824 4.480 0.010 0.000 0.358 328 M C -2.490 173.570 176.300 -0.400 0.000 1.233 328 M CA -1.783 53.298 55.300 -0.365 0.000 1.114 328 M CB 0.908 33.349 32.600 -0.265 0.000 1.594 328 M HN -0.290 nan 8.290 nan 0.000 0.467 329 P HA 0.025 nan 4.420 nan 0.000 0.262 329 P C -0.390 176.733 177.300 -0.294 0.000 1.182 329 P CA 0.337 63.159 63.100 -0.463 0.000 0.761 329 P CB 0.397 31.703 31.700 -0.658 0.000 0.795 330 R N 2.420 122.816 120.500 -0.173 0.000 2.261 330 R HA -0.152 4.194 4.340 0.010 0.000 0.236 330 R C 1.157 177.522 176.300 0.109 0.000 1.141 330 R CA 1.646 57.655 56.100 -0.150 0.000 1.001 330 R CB -0.295 29.792 30.300 -0.354 0.000 0.866 330 R HN 0.624 nan 8.270 nan 0.000 0.468 331 D N -2.023 118.459 120.400 0.137 0.000 2.440 331 D HA -0.053 4.593 4.640 0.010 0.000 0.216 331 D C 0.661 177.201 176.300 0.399 0.000 1.150 331 D CA -0.144 54.005 54.000 0.248 0.000 0.832 331 D CB -0.093 40.847 40.800 0.233 0.000 0.992 331 D HN 0.115 nan 8.370 nan 0.000 0.502 332 W N 0.743 122.146 121.300 0.172 0.000 2.576 332 W HA 0.212 4.878 4.660 0.010 0.000 0.270 332 W C 0.175 176.661 176.519 -0.054 0.000 1.255 332 W CA -0.138 57.288 57.345 0.135 0.000 1.314 332 W CB -0.380 29.250 29.460 0.284 0.000 1.101 332 W HN -0.088 nan 8.180 nan 0.000 0.595 333 Y N 0.656 121.046 120.300 0.150 0.000 2.446 333 Y HA 0.375 4.931 4.550 0.010 0.000 0.345 333 Y C -1.761 173.953 175.900 -0.309 0.000 0.984 333 Y CA -2.895 55.104 58.100 -0.168 0.000 1.058 333 Y CB 1.269 39.711 38.460 -0.030 0.000 1.220 333 Y HN -0.391 nan 8.280 nan 0.000 0.455 334 P HA 0.131 nan 4.420 nan 0.000 0.274 334 P C -1.334 175.766 177.300 -0.333 0.000 1.231 334 P CA -0.745 62.102 63.100 -0.422 0.000 0.790 334 P CB 0.776 32.131 31.700 -0.575 0.000 0.951 335 K N 1.904 122.066 120.400 -0.397 0.000 2.395 335 K HA 0.045 4.371 4.320 0.010 0.000 0.283 335 K C 0.273 176.448 176.600 -0.708 0.000 1.068 335 K CA -0.159 55.651 56.287 -0.796 0.000 1.039 335 K CB -0.061 31.747 32.500 -1.155 0.000 0.924 335 K HN 0.297 nan 8.250 nan 0.000 0.468 336 L N 2.911 123.844 121.223 -0.484 0.000 2.858 336 L HA 0.196 4.542 4.340 0.010 0.000 0.251 336 L C -0.280 176.513 176.870 -0.128 0.000 1.149 336 L CA -0.013 54.677 54.840 -0.251 0.000 0.955 336 L CB -0.509 41.498 42.059 -0.086 0.000 1.289 336 L HN 0.619 nan 8.230 nan 0.000 0.542 337 W N -0.132 121.132 121.300 -0.059 0.000 2.181 337 W HA 0.583 5.249 4.660 0.010 0.000 0.415 337 W C 0.685 177.182 176.519 -0.036 0.000 1.689 337 W CA -0.773 56.547 57.345 -0.041 0.000 1.859 337 W CB -0.096 29.335 29.460 -0.047 0.000 1.425 337 W HN 0.119 nan 8.180 nan 0.000 0.713 338 E N 0.000 120.422 120.200 0.370 0.000 2.725 338 E HA 0.000 4.356 4.350 0.010 0.000 0.291 338 E CA 0.000 56.535 56.400 0.225 0.000 0.976 338 E CB 0.000 29.859 29.700 0.265 0.000 0.812 338 E HN 0.000 nan 8.360 nan 0.000 0.440