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 2bzn_1_F DATA FIRST_RESID 9 DATA SEQUENCE SLDFKDVLLR PKRSTLKSRS EVDLTRSFSF RNSKQTYSGV PIIAANMDTV DATA SEQUENCE GTFEMAKVLC KFSLFTAVHK HYSLVQWQEF AGQNPDCLEH LAASSGTGSS DATA SEQUENCE DFEQLEQILE AIPQVKYICL DVANGYSEHF VEFVKDVRKR FPQHTIMAGN DATA SEQUENCE VVTGEMVEEL ILSGADIIKV GIGPGSVCTT RKKTGVGYPQ LSAVMECADA DATA SEQUENCE AHGLKGHIIS DGGCSCPGDV AKAFGAGADF VMLGGMLAGH SESGGELIER DATA SEQUENCE DGKKYKLFYG MSSEMAMKKY XXXXXXXXAS EGKTVEVPFK GDVEHTIRDI DATA SEQUENCE LGGIRSTCTY VGAAKLKELS RRTTFIRVT 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.511 174.600 -0.148 0.000 1.055 9 S CA 0.000 58.102 58.200 -0.164 0.000 1.107 9 S CB 0.000 63.101 63.200 -0.165 0.000 0.593 10 L N 1.473 122.609 121.223 -0.144 0.000 2.309 10 L HA 0.634 4.980 4.340 0.010 0.000 0.282 10 L C -0.027 176.712 176.870 -0.218 0.000 1.036 10 L CA -0.629 54.114 54.840 -0.163 0.000 0.806 10 L CB 0.812 42.767 42.059 -0.173 0.000 1.220 10 L HN 0.271 nan 8.230 nan 0.000 0.429 11 D N 0.762 121.031 120.400 -0.219 0.000 2.384 11 D HA 0.231 4.877 4.640 0.010 0.000 0.250 11 D C 0.816 176.970 176.300 -0.244 0.000 1.029 11 D CA -0.459 53.356 54.000 -0.308 0.000 0.990 11 D CB 1.501 42.178 40.800 -0.204 0.000 1.175 11 D HN 0.225 nan 8.370 nan 0.000 0.532 12 F N 0.913 120.810 119.950 -0.089 0.000 2.154 12 F HA -0.180 4.352 4.527 0.009 0.000 0.301 12 F C 2.392 178.147 175.800 -0.076 0.000 1.087 12 F CA 1.142 59.087 58.000 -0.093 0.000 1.274 12 F CB -0.729 38.242 39.000 -0.048 0.000 1.009 12 F HN 0.395 nan 8.300 nan 0.000 0.485 13 K N -0.278 120.191 120.400 0.114 0.000 2.280 13 K HA -0.143 4.183 4.320 0.010 0.000 0.202 13 K C 0.867 177.476 176.600 0.015 0.000 1.047 13 K CA 1.764 58.086 56.287 0.059 0.000 0.942 13 K CB -0.428 32.095 32.500 0.039 0.000 0.739 13 K HN 0.148 nan 8.250 nan 0.000 0.457 14 D N 1.569 121.956 120.400 -0.022 0.000 2.363 14 D HA -0.010 4.636 4.640 0.010 0.000 0.226 14 D C 0.601 176.881 176.300 -0.034 0.000 1.020 14 D CA 0.604 54.581 54.000 -0.039 0.000 0.892 14 D CB 0.415 41.171 40.800 -0.073 0.000 0.900 14 D HN 0.271 nan 8.370 nan 0.000 0.531 15 V N -2.468 117.430 119.914 -0.027 0.000 3.078 15 V HA 0.638 4.764 4.120 0.010 0.000 0.311 15 V C -0.838 175.305 176.094 0.082 0.000 1.138 15 V CA -1.097 61.204 62.300 0.001 0.000 1.007 15 V CB 2.612 34.333 31.823 -0.170 0.000 1.045 15 V HN -0.193 nan 8.190 nan 0.000 0.432 16 L N 1.816 123.130 121.223 0.151 0.000 2.354 16 L HA 0.633 4.979 4.340 0.010 0.000 0.264 16 L C -1.071 175.955 176.870 0.260 0.000 1.008 16 L CA -0.881 54.055 54.840 0.161 0.000 0.819 16 L CB 2.189 44.291 42.059 0.073 0.000 1.339 16 L HN 0.543 nan 8.230 nan 0.000 0.420 17 L N 2.205 123.543 121.223 0.191 0.000 2.319 17 L HA 0.362 4.708 4.340 0.010 0.000 0.280 17 L C 0.456 177.334 176.870 0.014 0.000 1.099 17 L CA 0.150 55.041 54.840 0.085 0.000 0.828 17 L CB 0.562 42.644 42.059 0.038 0.000 1.150 17 L HN 0.443 nan 8.230 nan 0.000 0.442 18 R N 5.381 125.880 120.500 -0.003 0.000 2.442 18 R HA 0.227 4.573 4.340 0.010 0.000 0.291 18 R C -2.216 174.076 176.300 -0.013 0.000 1.069 18 R CA -1.334 54.760 56.100 -0.010 0.000 1.022 18 R CB 0.574 30.871 30.300 -0.004 0.000 0.976 18 R HN 0.360 nan 8.270 nan 0.000 0.443 19 P HA 0.127 nan 4.420 nan 0.000 0.272 19 P C -1.244 176.080 177.300 0.041 0.000 1.230 19 P CA 0.020 63.143 63.100 0.038 0.000 0.788 19 P CB 0.823 32.553 31.700 0.050 0.000 0.949 20 K N 1.235 121.671 120.400 0.059 0.000 2.469 20 K HA 0.337 4.663 4.320 0.010 0.000 0.254 20 K C -0.003 176.620 176.600 0.039 0.000 0.939 20 K CA -1.031 55.278 56.287 0.036 0.000 0.812 20 K CB 2.538 35.049 32.500 0.019 0.000 1.301 20 K HN 0.448 nan 8.250 nan 0.000 0.433 21 R N 1.284 121.799 120.500 0.026 0.000 2.585 21 R HA 0.044 4.390 4.340 0.010 0.000 0.275 21 R C -0.160 176.148 176.300 0.013 0.000 1.018 21 R CA 0.663 56.775 56.100 0.020 0.000 1.072 21 R CB 0.327 30.635 30.300 0.013 0.000 0.953 21 R HN 0.832 nan 8.270 nan 0.000 0.419 22 S N 1.282 116.987 115.700 0.008 0.000 2.632 22 S HA 0.366 4.842 4.470 0.010 0.000 0.289 22 S C -0.276 174.320 174.600 -0.007 0.000 1.115 22 S CA -0.776 57.423 58.200 -0.001 0.000 0.889 22 S CB 2.258 65.455 63.200 -0.006 0.000 1.116 22 S HN 0.517 nan 8.310 nan 0.000 0.486 23 T N 1.345 115.892 114.554 -0.012 0.000 3.393 23 T HA 0.321 4.677 4.350 0.010 0.000 0.298 23 T C -0.701 173.988 174.700 -0.018 0.000 1.004 23 T CA -0.171 61.921 62.100 -0.013 0.000 0.956 23 T CB -0.372 68.490 68.868 -0.010 0.000 1.182 23 T HN 0.407 nan 8.240 nan 0.000 0.497 24 L N 2.312 123.521 121.223 -0.023 0.000 2.397 24 L HA 0.415 4.761 4.340 0.010 0.000 0.271 24 L C 0.834 177.688 176.870 -0.027 0.000 1.148 24 L CA -0.049 54.774 54.840 -0.027 0.000 0.825 24 L CB 0.349 42.387 42.059 -0.035 0.000 1.117 24 L HN 0.072 nan 8.230 nan 0.000 0.456 25 K N 1.005 121.390 120.400 -0.026 0.000 2.380 25 K HA 0.106 4.431 4.320 0.010 0.000 0.267 25 K C 0.074 176.659 176.600 -0.026 0.000 0.990 25 K CA -0.214 56.059 56.287 -0.024 0.000 0.946 25 K CB 0.414 32.901 32.500 -0.022 0.000 0.937 25 K HN 0.574 nan 8.250 nan 0.000 0.491 26 S N 2.559 118.245 115.700 -0.023 0.000 2.515 26 S HA 0.001 4.477 4.470 0.010 0.000 0.285 26 S C 0.103 174.689 174.600 -0.022 0.000 1.265 26 S CA 0.114 58.301 58.200 -0.023 0.000 1.079 26 S CB 0.237 63.426 63.200 -0.018 0.000 0.877 26 S HN 0.539 nan 8.310 nan 0.000 0.493 27 R N 1.094 121.579 120.500 -0.025 0.000 3.322 27 R HA -0.153 4.193 4.340 0.010 0.000 0.253 27 R C -0.221 176.066 176.300 -0.022 0.000 0.987 27 R CA 0.592 56.678 56.100 -0.023 0.000 0.666 27 R CB -1.995 28.294 30.300 -0.018 0.000 1.072 27 R HN 0.487 nan 8.270 nan 0.000 0.447 28 S N -0.645 115.039 115.700 -0.025 0.000 2.475 28 S HA 0.375 4.851 4.470 0.010 0.000 0.298 28 S C -0.272 174.312 174.600 -0.027 0.000 1.119 28 S CA -0.811 57.374 58.200 -0.025 0.000 1.085 28 S CB 1.271 64.456 63.200 -0.026 0.000 1.028 28 S HN 0.339 nan 8.310 nan 0.000 0.489 29 E N 2.755 122.941 120.200 -0.024 0.000 2.343 29 E HA 0.350 4.706 4.350 0.010 0.000 0.269 29 E C -0.742 175.841 176.600 -0.030 0.000 1.047 29 E CA -0.586 55.800 56.400 -0.023 0.000 0.874 29 E CB 0.884 30.574 29.700 -0.016 0.000 1.033 29 E HN 0.420 nan 8.360 nan 0.000 0.409 30 V N 3.535 123.430 119.914 -0.031 0.000 2.686 30 V HA -0.011 4.115 4.120 0.010 0.000 0.295 30 V C 0.025 176.094 176.094 -0.042 0.000 1.055 30 V CA 0.008 62.284 62.300 -0.039 0.000 1.050 30 V CB 1.363 33.163 31.823 -0.039 0.000 0.984 30 V HN 0.705 nan 8.190 nan 0.000 0.482 31 D N 3.761 124.129 120.400 -0.054 0.000 2.347 31 D HA 0.258 4.904 4.640 0.010 0.000 0.235 31 D C 0.583 176.831 176.300 -0.087 0.000 1.149 31 D CA -0.063 53.899 54.000 -0.064 0.000 0.850 31 D CB 1.089 41.847 40.800 -0.069 0.000 1.061 31 D HN 0.414 nan 8.370 nan 0.000 0.487 32 L N 2.492 123.667 121.223 -0.081 0.000 2.592 32 L HA 0.103 4.449 4.340 0.010 0.000 0.227 32 L C 0.830 177.620 176.870 -0.135 0.000 1.127 32 L CA 0.217 54.990 54.840 -0.112 0.000 0.884 32 L CB 0.003 42.023 42.059 -0.066 0.000 1.065 32 L HN 0.297 nan 8.230 nan 0.000 0.457 33 T N 1.391 115.871 114.554 -0.122 0.000 2.907 33 T HA 0.285 4.641 4.350 0.010 0.000 0.298 33 T C 0.344 174.913 174.700 -0.217 0.000 1.017 33 T CA -0.184 61.828 62.100 -0.147 0.000 1.118 33 T CB 1.016 69.807 68.868 -0.128 0.000 0.948 33 T HN 0.072 nan 8.240 nan 0.000 0.531 34 R N 1.406 121.740 120.500 -0.276 0.000 2.740 34 R HA 0.554 4.900 4.340 0.010 0.000 0.282 34 R C -0.924 175.067 176.300 -0.515 0.000 0.969 34 R CA -0.689 55.130 56.100 -0.468 0.000 0.918 34 R CB 2.176 32.045 30.300 -0.718 0.000 1.175 34 R HN 0.520 nan 8.270 nan 0.000 0.464 35 S N 2.377 117.748 115.700 -0.548 0.000 2.456 35 S HA 0.608 5.084 4.470 0.010 0.000 0.316 35 S C -1.003 173.351 174.600 -0.411 0.000 1.089 35 S CA -0.509 57.473 58.200 -0.364 0.000 1.101 35 S CB 0.476 63.553 63.200 -0.205 0.000 0.995 35 S HN 0.262 nan 8.310 nan 0.000 0.468 36 F N 1.047 121.014 119.950 0.029 0.000 2.538 36 F HA 0.588 5.120 4.527 0.010 0.000 0.325 36 F C 0.592 176.147 175.800 -0.409 0.000 1.066 36 F CA -1.045 56.834 58.000 -0.200 0.000 0.946 36 F CB 1.820 40.545 39.000 -0.459 0.000 1.199 36 F HN 0.298 nan 8.300 nan 0.000 0.473 37 S N 2.026 117.652 115.700 -0.124 0.000 2.552 37 S HA 0.595 5.071 4.470 0.010 0.000 0.314 37 S C -1.057 173.468 174.600 -0.125 0.000 1.099 37 S CA -0.519 57.572 58.200 -0.182 0.000 1.070 37 S CB 0.357 63.559 63.200 0.004 0.000 0.998 37 S HN 0.252 nan 8.310 nan 0.000 0.474 38 F N 2.238 122.290 119.950 0.171 0.000 2.399 38 F HA 0.441 4.974 4.527 0.010 0.000 0.342 38 F C 1.858 177.745 175.800 0.144 0.000 1.106 38 F CA -0.979 57.108 58.000 0.145 0.000 1.196 38 F CB 0.576 39.616 39.000 0.067 0.000 1.163 38 F HN 0.560 nan 8.300 nan 0.000 0.547 39 R N 1.280 121.998 120.500 0.363 0.000 2.066 39 R HA -0.119 4.227 4.340 0.010 0.000 0.232 39 R C 1.231 177.623 176.300 0.153 0.000 1.131 39 R CA 1.630 57.859 56.100 0.215 0.000 0.955 39 R CB 0.034 30.442 30.300 0.180 0.000 0.851 39 R HN 0.644 nan 8.270 nan 0.000 0.432 40 N N -0.468 118.319 118.700 0.146 0.000 2.428 40 N HA -0.079 4.667 4.740 0.010 0.000 0.181 40 N C 1.735 177.299 175.510 0.090 0.000 1.028 40 N CA 1.324 54.428 53.050 0.090 0.000 0.877 40 N CB -0.123 38.397 38.487 0.055 0.000 1.064 40 N HN 0.208 nan 8.380 nan 0.000 0.434 41 S N 1.085 116.850 115.700 0.108 0.000 2.447 41 S HA -0.019 4.457 4.470 0.010 0.000 0.233 41 S C 0.745 175.415 174.600 0.116 0.000 1.006 41 S CA 0.616 58.873 58.200 0.095 0.000 0.957 41 S CB -0.041 63.196 63.200 0.061 0.000 0.773 41 S HN 0.077 nan 8.310 nan 0.000 0.507 42 K N -0.594 119.898 120.400 0.154 0.000 3.426 42 K HA -0.139 4.187 4.320 0.010 0.000 0.315 42 K C -0.364 176.316 176.600 0.133 0.000 1.293 42 K CA 1.268 57.632 56.287 0.129 0.000 0.955 42 K CB -2.019 30.531 32.500 0.083 0.000 1.238 42 K HN 0.577 nan 8.250 nan 0.000 0.441 43 Q N 0.679 120.595 119.800 0.193 0.000 2.443 43 Q HA 0.278 4.624 4.340 0.010 0.000 0.232 43 Q C 0.957 177.079 176.000 0.202 0.000 1.026 43 Q CA 0.420 56.343 55.803 0.200 0.000 0.924 43 Q CB 0.664 29.523 28.738 0.203 0.000 1.256 43 Q HN 0.401 nan 8.270 nan 0.000 0.519 44 T N -1.954 112.699 114.554 0.166 0.000 2.912 44 T HA 0.625 4.981 4.350 0.010 0.000 0.288 44 T C -1.151 173.725 174.700 0.293 0.000 1.030 44 T CA -0.732 61.425 62.100 0.096 0.000 1.020 44 T CB 1.185 70.085 68.868 0.054 0.000 1.056 44 T HN 0.497 nan 8.240 nan 0.000 0.480 45 Y N 0.968 121.334 120.300 0.110 0.000 2.499 45 Y HA 0.674 5.230 4.550 0.010 0.000 0.347 45 Y C -0.812 175.184 175.900 0.161 0.000 0.987 45 Y CA -0.732 57.574 58.100 0.343 0.000 1.044 45 Y CB 2.327 41.155 38.460 0.615 0.000 1.245 45 Y HN 0.891 nan 8.280 nan 0.000 0.461 46 S N 3.717 119.082 115.700 -0.557 0.000 2.750 46 S HA 0.824 5.300 4.470 0.010 0.000 0.276 46 S C -0.808 173.349 174.600 -0.738 0.000 1.165 46 S CA 0.294 58.154 58.200 -0.566 0.000 1.047 46 S CB 0.432 63.510 63.200 -0.203 0.000 1.056 46 S HN 1.459 nan 8.310 nan 0.000 0.481 47 G N 1.717 110.016 108.800 -0.836 0.000 2.342 47 G HA2 0.416 4.382 3.960 0.010 0.000 0.297 47 G HA3 0.416 4.382 3.960 0.010 0.000 0.297 47 G C -1.728 173.092 174.900 -0.134 0.000 1.313 47 G CA -0.463 44.339 45.100 -0.497 0.000 0.830 47 G HN 0.761 nan 8.290 nan 0.000 0.506 48 V N 2.371 122.283 119.914 -0.004 0.000 2.389 48 V HA 0.334 4.460 4.120 0.010 0.000 0.264 48 V C -1.466 174.761 176.094 0.223 0.000 1.049 48 V CA -1.001 61.345 62.300 0.077 0.000 0.932 48 V CB 1.355 33.230 31.823 0.087 0.000 1.011 48 V HN 0.562 nan 8.190 nan 0.000 0.475 49 P HA 0.219 nan 4.420 nan 0.000 0.228 49 P C -0.283 177.310 177.300 0.487 0.000 1.748 49 P CA 0.272 63.543 63.100 0.286 0.000 0.909 49 P CB -0.125 31.491 31.700 -0.141 0.000 1.882 50 I N 1.200 122.018 120.570 0.413 0.000 2.378 50 I HA 0.384 4.560 4.170 0.010 0.000 0.291 50 I C 0.451 176.743 176.117 0.291 0.000 0.992 50 I CA -1.066 60.431 61.300 0.329 0.000 1.154 50 I CB 1.927 40.076 38.000 0.248 0.000 1.315 50 I HN -0.140 nan 8.210 nan 0.000 0.448 51 I N 5.511 126.215 120.570 0.223 0.000 2.378 51 I HA 0.452 4.628 4.170 0.010 0.000 0.291 51 I C 0.446 176.649 176.117 0.144 0.000 0.992 51 I CA -0.693 60.727 61.300 0.199 0.000 1.154 51 I CB 1.839 39.872 38.000 0.054 0.000 1.315 51 I HN 0.586 nan 8.210 nan 0.000 0.448 52 A N 5.236 128.150 122.820 0.157 0.000 2.491 52 A HA 0.583 4.909 4.320 0.010 0.000 0.261 52 A C 0.689 178.341 177.584 0.114 0.000 1.101 52 A CA -0.288 51.816 52.037 0.111 0.000 0.772 52 A CB 0.073 19.130 19.000 0.095 0.000 1.043 52 A HN 0.871 nan 8.150 nan 0.000 0.501 53 A N 3.383 126.259 122.820 0.094 0.000 2.531 53 A HA 0.246 4.572 4.320 0.010 0.000 0.236 53 A C 1.033 178.681 177.584 0.106 0.000 1.062 53 A CA 0.069 52.163 52.037 0.096 0.000 0.760 53 A CB -0.006 19.057 19.000 0.104 0.000 0.995 53 A HN 1.034 nan 8.150 nan 0.000 0.501 54 N N 2.714 121.475 118.700 0.102 0.000 2.542 54 N HA 0.018 4.764 4.740 0.010 0.000 0.234 54 N C -0.267 175.314 175.510 0.117 0.000 1.257 54 N CA 0.235 53.355 53.050 0.117 0.000 0.883 54 N CB -0.391 38.161 38.487 0.109 0.000 1.197 54 N HN 0.659 nan 8.380 nan 0.000 0.488 55 M N 0.714 120.376 119.600 0.104 0.000 2.255 55 M HA 0.041 4.527 4.480 0.010 0.000 0.336 55 M C 1.183 177.493 176.300 0.017 0.000 1.135 55 M CA -0.601 54.735 55.300 0.059 0.000 1.145 55 M CB 0.894 33.539 32.600 0.075 0.000 1.473 55 M HN 0.018 nan 8.290 nan 0.000 0.462 56 D N -0.264 120.062 120.400 -0.123 0.000 2.310 56 D HA -0.132 4.514 4.640 0.010 0.000 0.212 56 D C 1.354 177.496 176.300 -0.264 0.000 0.965 56 D CA 1.552 55.289 54.000 -0.438 0.000 0.879 56 D CB -0.627 39.929 40.800 -0.406 0.000 0.921 56 D HN 0.740 nan 8.370 nan 0.000 0.510 57 T N -2.939 111.528 114.554 -0.144 0.000 3.107 57 T HA 0.247 4.603 4.350 0.010 0.000 0.249 57 T C 1.627 176.356 174.700 0.048 0.000 1.096 57 T CA 0.074 62.151 62.100 -0.037 0.000 1.012 57 T CB 0.393 69.254 68.868 -0.010 0.000 0.977 57 T HN 0.076 nan 8.240 nan 0.000 0.527 58 V N 0.342 120.300 119.914 0.073 0.000 3.029 58 V HA 0.420 4.546 4.120 0.010 0.000 0.230 58 V C 2.021 178.168 176.094 0.089 0.000 1.254 58 V CA 0.428 62.774 62.300 0.077 0.000 1.276 58 V CB -0.397 31.479 31.823 0.089 0.000 1.080 58 V HN 0.483 nan 8.190 nan 0.000 0.495 59 G N 3.027 111.898 108.800 0.118 0.000 3.284 59 G HA2 0.289 4.255 3.960 0.010 0.000 0.251 59 G HA3 0.289 4.255 3.960 0.010 0.000 0.251 59 G C 0.467 175.385 174.900 0.031 0.000 0.913 59 G CA 0.713 45.867 45.100 0.091 0.000 1.947 59 G HN 0.520 nan 8.290 nan 0.000 0.635 60 T N -2.741 111.835 114.554 0.036 0.000 2.934 60 T HA 0.455 4.811 4.350 0.010 0.000 0.283 60 T C 1.095 175.717 174.700 -0.129 0.000 1.005 60 T CA -0.749 61.344 62.100 -0.012 0.000 1.041 60 T CB 1.127 70.056 68.868 0.102 0.000 1.042 60 T HN -0.038 nan 8.240 nan 0.000 0.505 61 F N 0.912 120.688 119.950 -0.290 0.000 2.126 61 F HA 0.047 4.580 4.527 0.010 0.000 0.299 61 F C 2.395 178.050 175.800 -0.241 0.000 1.096 61 F CA 1.238 58.829 58.000 -0.682 0.000 1.255 61 F CB -1.232 37.150 39.000 -1.030 0.000 0.997 61 F HN 0.599 nan 8.300 nan 0.000 0.479 62 E N -0.615 119.648 120.200 0.106 0.000 2.153 62 E HA -0.221 4.135 4.350 0.010 0.000 0.194 62 E C 2.112 178.767 176.600 0.091 0.000 0.988 62 E CA 1.109 57.579 56.400 0.117 0.000 0.811 62 E CB -0.494 29.276 29.700 0.117 0.000 0.746 62 E HN 0.314 nan 8.360 nan 0.000 0.466 63 M N 0.258 119.898 119.600 0.066 0.000 2.132 63 M HA 0.014 4.500 4.480 0.010 0.000 0.263 63 M C 1.999 178.340 176.300 0.069 0.000 1.065 63 M CA 1.653 56.983 55.300 0.051 0.000 1.122 63 M CB -0.303 32.321 32.600 0.040 0.000 1.365 63 M HN 0.094 nan 8.290 nan 0.000 0.411 64 A N 0.057 122.917 122.820 0.067 0.000 1.940 64 A HA -0.208 4.118 4.320 0.010 0.000 0.219 64 A C 2.164 179.841 177.584 0.154 0.000 1.176 64 A CA 1.967 54.066 52.037 0.103 0.000 0.631 64 A CB -0.728 18.321 19.000 0.083 0.000 0.814 64 A HN 0.597 nan 8.150 nan 0.000 0.446 65 K N -0.549 119.956 120.400 0.174 0.000 2.097 65 K HA -0.071 4.255 4.320 0.010 0.000 0.206 65 K C 1.875 178.540 176.600 0.108 0.000 1.049 65 K CA 1.469 57.849 56.287 0.155 0.000 0.933 65 K CB -0.281 32.312 32.500 0.156 0.000 0.717 65 K HN 0.368 nan 8.250 nan 0.000 0.442 66 V N 1.130 121.111 119.914 0.112 0.000 2.302 66 V HA -0.183 3.943 4.120 0.010 0.000 0.243 66 V C 2.110 178.344 176.094 0.234 0.000 1.036 66 V CA 1.165 63.549 62.300 0.140 0.000 1.020 66 V CB -0.336 31.552 31.823 0.107 0.000 0.657 66 V HN 0.137 nan 8.190 nan 0.000 0.453 67 L N -0.205 121.133 121.223 0.192 0.000 2.081 67 L HA -0.215 4.131 4.340 0.010 0.000 0.212 67 L C 2.538 179.559 176.870 0.252 0.000 1.080 67 L CA 1.886 56.865 54.840 0.231 0.000 0.754 67 L CB -1.159 40.990 42.059 0.149 0.000 0.893 67 L HN 0.372 nan 8.230 nan 0.000 0.433 68 C N -0.667 118.738 119.300 0.175 0.000 2.413 68 C HA -0.203 4.263 4.460 0.010 0.000 0.277 68 C C 2.632 177.673 174.990 0.085 0.000 1.265 68 C CA 0.706 59.807 59.018 0.138 0.000 1.752 68 C CB -0.893 26.898 27.740 0.085 0.000 1.998 68 C HN 0.488 nan 8.230 nan 0.000 0.489 69 K N -0.321 120.092 120.400 0.022 0.000 2.280 69 K HA -0.075 4.251 4.320 0.010 0.000 0.202 69 K C 0.915 177.305 176.600 -0.349 0.000 1.047 69 K CA 1.250 57.424 56.287 -0.189 0.000 0.942 69 K CB -0.158 32.151 32.500 -0.318 0.000 0.739 69 K HN 0.521 nan 8.250 nan 0.000 0.457 70 F N 0.176 120.148 119.950 0.037 0.000 2.653 70 F HA 0.144 4.677 4.527 0.010 0.000 0.304 70 F C 0.378 176.210 175.800 0.053 0.000 1.092 70 F CA -0.312 57.709 58.000 0.034 0.000 1.279 70 F CB 0.474 39.490 39.000 0.028 0.000 1.044 70 F HN -0.204 nan 8.300 nan 0.000 0.564 71 S N 0.417 116.239 115.700 0.202 0.000 3.561 71 S HA -0.206 4.270 4.470 0.010 0.000 0.318 71 S C 0.150 174.860 174.600 0.184 0.000 1.181 71 S CA 0.027 58.353 58.200 0.211 0.000 0.916 71 S CB -2.051 61.229 63.200 0.134 0.000 0.966 71 S HN 0.157 nan 8.310 nan 0.000 0.550 72 L N 0.126 121.492 121.223 0.239 0.000 2.456 72 L HA 0.717 5.063 4.340 0.010 0.000 0.257 72 L C 0.248 177.281 176.870 0.271 0.000 1.162 72 L CA 0.210 55.193 54.840 0.238 0.000 0.808 72 L CB 0.305 42.488 42.059 0.207 0.000 1.136 72 L HN 0.327 nan 8.230 nan 0.000 0.466 73 F N -0.447 119.596 119.950 0.156 0.000 2.458 73 F HA 0.551 5.084 4.527 0.010 0.000 0.330 73 F C -0.206 175.661 175.800 0.111 0.000 1.082 73 F CA -0.246 57.844 58.000 0.151 0.000 0.995 73 F CB 1.615 40.679 39.000 0.106 0.000 1.170 73 F HN 0.312 nan 8.300 nan 0.000 0.478 74 T N 4.362 119.016 114.554 0.166 0.000 2.840 74 T HA 0.579 4.935 4.350 0.010 0.000 0.287 74 T C -0.785 174.066 174.700 0.251 0.000 0.991 74 T CA -0.552 61.663 62.100 0.192 0.000 0.964 74 T CB 1.352 70.267 68.868 0.080 0.000 0.954 74 T HN 0.698 nan 8.240 nan 0.000 0.438 75 A N 3.691 126.675 122.820 0.272 0.000 2.316 75 A HA 0.605 4.931 4.320 0.010 0.000 0.311 75 A C 0.358 178.038 177.584 0.159 0.000 1.339 75 A CA -0.503 51.677 52.037 0.239 0.000 0.960 75 A CB -0.124 18.980 19.000 0.173 0.000 1.152 75 A HN 0.725 nan 8.150 nan 0.000 0.547 76 V N 4.391 124.406 119.914 0.167 0.000 2.637 76 V HA 0.125 4.251 4.120 0.010 0.000 0.296 76 V C 0.948 177.076 176.094 0.057 0.000 1.046 76 V CA -0.151 62.178 62.300 0.048 0.000 1.066 76 V CB 0.084 31.955 31.823 0.080 0.000 0.968 76 V HN 1.087 nan 8.190 nan 0.000 0.483 77 H N 3.397 122.454 119.070 -0.020 0.000 2.730 77 H HA 0.231 4.793 4.556 0.010 0.000 0.376 77 H C 0.773 176.043 175.328 -0.096 0.000 1.299 77 H CA -0.395 55.607 56.048 -0.076 0.000 1.447 77 H CB 0.318 29.996 29.762 -0.140 0.000 1.493 77 H HN 0.612 nan 8.280 nan 0.000 0.619 78 K N 0.142 120.531 120.400 -0.017 0.000 2.446 78 K HA 0.067 4.393 4.320 0.010 0.000 0.203 78 K C -0.380 175.921 176.600 -0.498 0.000 1.027 78 K CA -0.188 55.962 56.287 -0.227 0.000 1.166 78 K CB 0.125 32.466 32.500 -0.264 0.000 0.869 78 K HN 0.648 nan 8.250 nan 0.000 0.504 79 H N 0.271 119.406 119.070 0.107 0.000 2.469 79 H HA 0.154 4.716 4.556 0.010 0.000 0.286 79 H C -0.901 174.445 175.328 0.030 0.000 1.106 79 H CA -0.445 55.565 56.048 -0.064 0.000 1.055 79 H CB -0.144 29.367 29.762 -0.417 0.000 1.618 79 H HN 0.108 nan 8.280 nan 0.000 0.559 80 Y N 1.743 122.156 120.300 0.188 0.000 2.334 80 Y HA 0.162 4.718 4.550 0.010 0.000 0.328 80 Y C 1.160 177.237 175.900 0.294 0.000 1.130 80 Y CA -1.088 57.110 58.100 0.163 0.000 1.163 80 Y CB 1.161 39.550 38.460 -0.118 0.000 1.207 80 Y HN 0.053 nan 8.280 nan 0.000 0.471 81 S N 2.237 118.215 115.700 0.463 0.000 2.600 81 S HA 0.076 4.552 4.470 0.010 0.000 0.265 81 S C 1.068 175.921 174.600 0.422 0.000 1.325 81 S CA -0.693 57.717 58.200 0.351 0.000 1.002 81 S CB 0.681 64.038 63.200 0.261 0.000 0.921 81 S HN 0.718 nan 8.310 nan 0.000 0.554 82 L N 2.408 123.798 121.223 0.278 0.000 2.042 82 L HA -0.048 4.297 4.340 0.010 0.000 0.210 82 L C 2.375 179.400 176.870 0.257 0.000 1.076 82 L CA 1.670 56.650 54.840 0.233 0.000 0.749 82 L CB -1.062 41.063 42.059 0.110 0.000 0.893 82 L HN 0.715 nan 8.230 nan 0.000 0.432 83 V N -0.472 119.565 119.914 0.205 0.000 2.295 83 V HA -0.354 3.772 4.120 0.010 0.000 0.246 83 V C 2.596 178.796 176.094 0.177 0.000 1.049 83 V CA 2.090 64.486 62.300 0.161 0.000 1.024 83 V CB -0.598 31.303 31.823 0.130 0.000 0.648 83 V HN 0.572 nan 8.190 nan 0.000 0.447 84 Q N -1.617 118.320 119.800 0.229 0.000 2.061 84 Q HA -0.282 4.064 4.340 0.010 0.000 0.204 84 Q C 2.108 178.174 176.000 0.111 0.000 0.984 84 Q CA 2.454 58.372 55.803 0.192 0.000 0.846 84 Q CB -0.289 28.613 28.738 0.274 0.000 0.902 84 Q HN 0.736 nan 8.270 nan 0.000 0.421 85 W N 1.277 122.654 121.300 0.128 0.000 2.335 85 W HA -0.207 4.459 4.660 0.011 0.000 0.311 85 W C 2.400 178.894 176.519 -0.041 0.000 1.213 85 W CA 1.350 58.730 57.345 0.059 0.000 1.274 85 W CB -0.083 29.468 29.460 0.152 0.000 1.148 85 W HN 0.230 nan 8.180 nan 0.000 0.498 86 Q N -0.317 119.628 119.800 0.240 0.000 2.050 86 Q HA -0.254 4.092 4.340 0.010 0.000 0.202 86 Q C 2.110 178.118 176.000 0.014 0.000 0.980 86 Q CA 1.651 57.520 55.803 0.110 0.000 0.840 86 Q CB -0.593 28.198 28.738 0.088 0.000 0.898 86 Q HN 0.416 nan 8.270 nan 0.000 0.424 87 E N 0.372 120.571 120.200 -0.001 0.000 2.051 87 E HA -0.204 4.152 4.350 0.010 0.000 0.192 87 E C 1.835 178.347 176.600 -0.147 0.000 0.991 87 E CA 0.838 57.206 56.400 -0.054 0.000 0.799 87 E CB -0.106 29.581 29.700 -0.021 0.000 0.748 87 E HN 0.254 nan 8.360 nan 0.000 0.449 88 F N 1.441 121.133 119.950 -0.430 0.000 2.065 88 F HA -0.221 4.312 4.527 0.010 0.000 0.298 88 F C 2.151 177.705 175.800 -0.410 0.000 1.112 88 F CA 1.978 59.583 58.000 -0.659 0.000 1.212 88 F CB -0.711 37.320 39.000 -1.615 0.000 0.975 88 F HN 0.061 nan 8.300 nan 0.000 0.476 89 A N 0.239 122.819 122.820 -0.400 0.000 1.933 89 A HA -0.009 4.317 4.320 0.010 0.000 0.218 89 A C 2.512 179.920 177.584 -0.293 0.000 1.175 89 A CA 1.579 53.408 52.037 -0.346 0.000 0.628 89 A CB -1.821 17.152 19.000 -0.044 0.000 0.814 89 A HN 0.544 nan 8.150 nan 0.000 0.444 90 G N -0.890 107.790 108.800 -0.200 0.000 2.446 90 G HA2 -0.238 3.728 3.960 0.010 0.000 0.217 90 G HA3 -0.238 3.728 3.960 0.010 0.000 0.217 90 G C 1.545 176.332 174.900 -0.189 0.000 1.168 90 G CA 0.966 45.976 45.100 -0.150 0.000 0.771 90 G HN 0.570 nan 8.290 nan 0.000 0.551 91 Q N -0.053 119.600 119.800 -0.244 0.000 2.389 91 Q HA 0.021 4.367 4.340 0.010 0.000 0.204 91 Q C 0.242 176.059 176.000 -0.305 0.000 0.944 91 Q CA 0.640 56.304 55.803 -0.232 0.000 0.908 91 Q CB 0.186 28.807 28.738 -0.195 0.000 1.002 91 Q HN 0.524 nan 8.270 nan 0.000 0.493 92 N N 0.554 118.961 118.700 -0.488 0.000 2.672 92 N HA 0.095 4.841 4.740 0.010 0.000 0.295 92 N C -2.216 173.023 175.510 -0.452 0.000 1.924 92 N CA -0.782 51.952 53.050 -0.526 0.000 0.851 92 N CB 1.149 39.112 38.487 -0.873 0.000 1.281 92 N HN -0.006 nan 8.380 nan 0.000 0.494 93 P HA -0.100 nan 4.420 nan 0.000 0.222 93 P C -0.012 177.197 177.300 -0.152 0.000 1.147 93 P CA 1.172 64.154 63.100 -0.196 0.000 0.790 93 P CB 0.380 31.996 31.700 -0.140 0.000 0.780 94 D N -1.030 119.281 120.400 -0.149 0.000 2.349 94 D HA 0.000 4.646 4.640 0.010 0.000 0.224 94 D C 0.836 177.076 176.300 -0.100 0.000 1.029 94 D CA 0.413 54.346 54.000 -0.112 0.000 0.879 94 D CB -0.431 40.312 40.800 -0.094 0.000 0.906 94 D HN 0.216 nan 8.370 nan 0.000 0.528 95 C N 0.305 119.532 119.300 -0.121 0.000 2.778 95 C HA 0.303 4.769 4.460 0.010 0.000 0.294 95 C C 2.037 177.041 174.990 0.024 0.000 1.331 95 C CA -0.349 58.650 59.018 -0.032 0.000 1.741 95 C CB -0.968 26.789 27.740 0.028 0.000 2.106 95 C HN 0.292 nan 8.230 nan 0.000 0.603 96 L N 0.867 122.077 121.223 -0.022 0.000 2.590 96 L HA 0.087 4.433 4.340 0.010 0.000 0.227 96 L C 2.493 179.365 176.870 0.004 0.000 1.099 96 L CA 0.567 55.432 54.840 0.041 0.000 0.872 96 L CB -0.288 41.790 42.059 0.031 0.000 1.088 96 L HN 0.451 nan 8.230 nan 0.000 0.479 97 E N 0.001 120.144 120.200 -0.095 0.000 2.216 97 E HA -0.154 4.202 4.350 0.010 0.000 0.192 97 E C 0.437 176.916 176.600 -0.201 0.000 0.988 97 E CA 0.933 57.248 56.400 -0.141 0.000 0.834 97 E CB -0.103 29.453 29.700 -0.239 0.000 0.772 97 E HN 0.547 nan 8.360 nan 0.000 0.479 98 H N 0.073 119.030 119.070 -0.190 0.000 2.369 98 H HA 0.429 4.991 4.556 0.010 0.000 0.228 98 H C -1.423 173.124 175.328 -1.301 0.000 1.548 98 H CA -0.721 54.885 56.048 -0.736 0.000 1.275 98 H CB 0.543 30.135 29.762 -0.283 0.000 1.549 98 H HN 0.023 nan 8.280 nan 0.000 0.542 99 L N 1.648 122.368 121.223 -0.838 0.000 2.464 99 L HA 0.685 5.031 4.340 0.010 0.000 0.266 99 L C -1.019 175.879 176.870 0.048 0.000 0.965 99 L CA -0.605 54.050 54.840 -0.307 0.000 0.833 99 L CB 1.680 43.780 42.059 0.069 0.000 1.296 99 L HN 0.377 nan 8.230 nan 0.000 0.405 100 A N 3.276 126.270 122.820 0.289 0.000 2.337 100 A HA 0.944 5.270 4.320 0.010 0.000 0.329 100 A C -0.546 177.245 177.584 0.344 0.000 1.146 100 A CA -0.135 52.135 52.037 0.387 0.000 0.800 100 A CB 1.321 20.567 19.000 0.409 0.000 1.220 100 A HN 0.923 nan 8.150 nan 0.000 0.472 101 A N 1.440 124.395 122.820 0.225 0.000 2.310 101 A HA 0.690 5.016 4.320 0.010 0.000 0.299 101 A C 0.345 177.990 177.584 0.102 0.000 1.147 101 A CA -0.244 51.876 52.037 0.138 0.000 0.818 101 A CB 0.297 19.165 19.000 -0.220 0.000 1.096 101 A HN 0.907 nan 8.150 nan 0.000 0.495 102 S N 0.265 116.036 115.700 0.119 0.000 2.621 102 S HA 0.806 5.282 4.470 0.010 0.000 0.302 102 S C -0.218 174.426 174.600 0.073 0.000 1.093 102 S CA -0.561 57.698 58.200 0.099 0.000 1.017 102 S CB 1.602 64.866 63.200 0.105 0.000 1.077 102 S HN 0.998 nan 8.310 nan 0.000 0.517 103 S N 0.058 115.826 115.700 0.113 0.000 2.537 103 S HA 0.684 5.160 4.470 0.010 0.000 0.271 103 S C -0.009 174.691 174.600 0.167 0.000 1.148 103 S CA -0.504 57.781 58.200 0.142 0.000 0.868 103 S CB 0.956 64.305 63.200 0.248 0.000 1.115 103 S HN 0.916 nan 8.310 nan 0.000 0.461 104 G N 0.834 109.682 108.800 0.080 0.000 2.510 104 G HA2 0.406 4.372 3.960 0.010 0.000 0.280 104 G HA3 0.406 4.372 3.960 0.010 0.000 0.280 104 G C 1.054 175.821 174.900 -0.222 0.000 1.386 104 G CA 0.293 45.395 45.100 0.004 0.000 1.047 104 G HN 1.027 nan 8.290 nan 0.000 0.527 105 T N -2.547 111.759 114.554 -0.412 0.000 3.100 105 T HA 0.271 4.627 4.350 0.010 0.000 0.253 105 T C 1.307 175.709 174.700 -0.497 0.000 1.118 105 T CA 0.466 61.974 62.100 -0.988 0.000 1.058 105 T CB -0.090 68.453 68.868 -0.541 0.000 0.953 105 T HN 0.704 nan 8.240 nan 0.000 0.515 106 G N 0.761 109.461 108.800 -0.168 0.000 2.554 106 G HA2 0.306 4.272 3.960 0.010 0.000 0.238 106 G HA3 0.306 4.272 3.960 0.010 0.000 0.238 106 G C 0.896 175.837 174.900 0.069 0.000 1.259 106 G CA -0.249 44.839 45.100 -0.020 0.000 0.843 106 G HN 0.202 nan 8.290 nan 0.000 0.582 107 S N 0.756 116.515 115.700 0.097 0.000 2.365 107 S HA -0.191 4.285 4.470 0.010 0.000 0.225 107 S C 2.820 177.525 174.600 0.174 0.000 1.039 107 S CA 1.930 60.224 58.200 0.157 0.000 1.033 107 S CB -0.233 63.035 63.200 0.112 0.000 0.887 107 S HN 0.640 nan 8.310 nan 0.000 0.447 108 S N 1.363 117.132 115.700 0.114 0.000 2.368 108 S HA -0.116 4.360 4.470 0.010 0.000 0.225 108 S C 1.548 176.206 174.600 0.095 0.000 1.030 108 S CA 1.212 59.467 58.200 0.093 0.000 0.999 108 S CB -0.550 62.692 63.200 0.070 0.000 0.844 108 S HN 0.439 nan 8.310 nan 0.000 0.459 109 D N 0.920 121.383 120.400 0.105 0.000 2.092 109 D HA -0.079 4.567 4.640 0.010 0.000 0.193 109 D C 1.564 177.969 176.300 0.176 0.000 0.994 109 D CA 0.884 54.947 54.000 0.105 0.000 0.828 109 D CB -0.418 40.435 40.800 0.089 0.000 0.963 109 D HN 0.354 nan 8.370 nan 0.000 0.450 110 F N 1.507 121.537 119.950 0.133 0.000 2.171 110 F HA -0.100 4.433 4.527 0.010 0.000 0.300 110 F C 2.214 178.079 175.800 0.109 0.000 1.090 110 F CA 1.406 59.519 58.000 0.189 0.000 1.293 110 F CB -0.125 39.047 39.000 0.288 0.000 1.013 110 F HN -0.059 nan 8.300 nan 0.000 0.486 111 E N -0.278 119.909 120.200 -0.022 0.000 2.047 111 E HA -0.243 4.113 4.350 0.010 0.000 0.191 111 E C 2.227 178.746 176.600 -0.135 0.000 0.987 111 E CA 1.257 57.586 56.400 -0.119 0.000 0.799 111 E CB -0.191 29.523 29.700 0.023 0.000 0.752 111 E HN 0.566 nan 8.360 nan 0.000 0.449 112 Q N 0.164 119.925 119.800 -0.065 0.000 2.077 112 Q HA -0.223 4.123 4.340 0.010 0.000 0.206 112 Q C 2.373 178.279 176.000 -0.157 0.000 0.989 112 Q CA 1.617 57.378 55.803 -0.071 0.000 0.853 112 Q CB -0.203 28.520 28.738 -0.025 0.000 0.907 112 Q HN 0.286 nan 8.270 nan 0.000 0.418 113 L N 0.975 122.090 121.223 -0.180 0.000 1.994 113 L HA -0.215 4.131 4.340 0.010 0.000 0.208 113 L C 2.210 178.876 176.870 -0.340 0.000 1.071 113 L CA 2.097 56.783 54.840 -0.257 0.000 0.745 113 L CB -0.558 41.395 42.059 -0.177 0.000 0.892 113 L HN 0.202 nan 8.230 nan 0.000 0.431 114 E N -1.002 118.980 120.200 -0.364 0.000 2.097 114 E HA -0.315 4.041 4.350 0.010 0.000 0.196 114 E C 2.161 178.666 176.600 -0.159 0.000 1.000 114 E CA 1.854 58.120 56.400 -0.224 0.000 0.804 114 E CB -0.168 29.319 29.700 -0.354 0.000 0.740 114 E HN 0.683 nan 8.360 nan 0.000 0.454 115 Q N -0.160 119.540 119.800 -0.168 0.000 2.124 115 Q HA -0.160 4.186 4.340 0.010 0.000 0.202 115 Q C 2.342 178.253 176.000 -0.149 0.000 0.977 115 Q CA 1.388 57.120 55.803 -0.118 0.000 0.850 115 Q CB -0.060 28.627 28.738 -0.085 0.000 0.901 115 Q HN 0.427 nan 8.270 nan 0.000 0.429 116 I N 0.524 120.941 120.570 -0.255 0.000 2.202 116 I HA -0.292 3.884 4.170 0.010 0.000 0.242 116 I C 2.144 178.081 176.117 -0.299 0.000 1.091 116 I CA 1.082 62.151 61.300 -0.386 0.000 1.368 116 I CB -0.208 37.327 38.000 -0.775 0.000 1.058 116 I HN 0.184 nan 8.210 nan 0.000 0.410 117 L N 0.101 121.149 121.223 -0.292 0.000 2.131 117 L HA -0.201 4.145 4.340 0.010 0.000 0.210 117 L C 2.406 179.251 176.870 -0.041 0.000 1.092 117 L CA 1.464 56.185 54.840 -0.199 0.000 0.759 117 L CB -0.612 41.186 42.059 -0.436 0.000 0.903 117 L HN 0.309 nan 8.230 nan 0.000 0.435 118 E N 0.164 120.345 120.200 -0.033 0.000 2.076 118 E HA -0.120 4.236 4.350 0.010 0.000 0.190 118 E C 2.328 178.926 176.600 -0.002 0.000 0.979 118 E CA 0.967 57.375 56.400 0.012 0.000 0.807 118 E CB -0.101 29.603 29.700 0.006 0.000 0.761 118 E HN 0.450 nan 8.360 nan 0.000 0.454 119 A N 0.838 123.642 122.820 -0.027 0.000 2.015 119 A HA -0.055 4.271 4.320 0.010 0.000 0.219 119 A C 1.309 178.893 177.584 -0.000 0.000 1.163 119 A CA 0.829 52.859 52.037 -0.012 0.000 0.646 119 A CB -0.071 18.922 19.000 -0.012 0.000 0.806 119 A HN 0.141 nan 8.150 nan 0.000 0.448 120 I N -0.676 119.888 120.570 -0.011 0.000 2.782 120 I HA 0.219 4.395 4.170 0.010 0.000 0.279 120 I C -2.281 173.849 176.117 0.021 0.000 1.247 120 I CA -1.418 59.891 61.300 0.015 0.000 1.062 120 I CB 2.053 40.084 38.000 0.052 0.000 1.421 120 I HN -0.038 nan 8.210 nan 0.000 0.558 121 P HA -0.097 nan 4.420 nan 0.000 0.230 121 P C 1.114 178.420 177.300 0.009 0.000 1.158 121 P CA 1.006 64.125 63.100 0.032 0.000 0.769 121 P CB 0.190 31.906 31.700 0.026 0.000 0.807 122 Q N -1.005 118.804 119.800 0.016 0.000 2.224 122 Q HA -0.022 4.324 4.340 0.010 0.000 0.203 122 Q C 0.490 176.516 176.000 0.043 0.000 0.970 122 Q CA 0.598 56.411 55.803 0.016 0.000 0.865 122 Q CB -0.557 28.189 28.738 0.014 0.000 0.922 122 Q HN 0.096 nan 8.270 nan 0.000 0.445 123 V N 2.343 122.298 119.914 0.068 0.000 2.421 123 V HA -0.000 4.126 4.120 0.010 0.000 0.271 123 V C 0.814 176.939 176.094 0.051 0.000 1.031 123 V CA 0.453 62.820 62.300 0.111 0.000 1.032 123 V CB 0.816 32.696 31.823 0.096 0.000 1.009 123 V HN 0.218 nan 8.190 nan 0.000 0.477 124 K N 4.068 124.514 120.400 0.077 0.000 2.374 124 K HA 0.253 4.579 4.320 0.010 0.000 0.202 124 K C -0.625 175.839 176.600 -0.228 0.000 1.040 124 K CA 0.173 56.344 56.287 -0.193 0.000 1.085 124 K CB 0.724 33.117 32.500 -0.178 0.000 0.873 124 K HN 0.618 nan 8.250 nan 0.000 0.539 125 Y N 0.028 120.397 120.300 0.116 0.000 2.462 125 Y HA 0.487 5.044 4.550 0.010 0.000 0.346 125 Y C 0.002 175.958 175.900 0.093 0.000 0.976 125 Y CA -0.953 57.224 58.100 0.129 0.000 1.044 125 Y CB 1.865 40.502 38.460 0.295 0.000 1.230 125 Y HN -0.233 nan 8.280 nan 0.000 0.455 126 I N 2.400 123.063 120.570 0.155 0.000 2.465 126 I HA 0.338 4.514 4.170 0.010 0.000 0.291 126 I C -1.090 175.069 176.117 0.069 0.000 1.014 126 I CA -0.689 60.640 61.300 0.049 0.000 1.093 126 I CB 1.799 39.753 38.000 -0.076 0.000 1.267 126 I HN 0.596 nan 8.210 nan 0.000 0.431 127 C N 8.099 127.450 119.300 0.086 0.000 2.250 127 C HA 0.524 4.990 4.460 0.010 0.000 0.319 127 C C -0.116 174.949 174.990 0.125 0.000 1.124 127 C CA -0.598 58.471 59.018 0.085 0.000 1.527 127 C CB -1.041 26.754 27.740 0.092 0.000 2.001 127 C HN 0.608 nan 8.230 nan 0.000 0.435 128 L N 5.579 126.900 121.223 0.162 0.000 2.265 128 L HA 0.475 4.821 4.340 0.010 0.000 0.288 128 L C -0.224 176.866 176.870 0.367 0.000 1.058 128 L CA 0.380 55.404 54.840 0.306 0.000 0.809 128 L CB 0.645 42.891 42.059 0.312 0.000 1.179 128 L HN 0.574 nan 8.230 nan 0.000 0.429 129 D N 3.206 123.778 120.400 0.286 0.000 2.602 129 D HA 0.485 5.131 4.640 0.010 0.000 0.245 129 D C -1.023 175.278 176.300 0.002 0.000 1.325 129 D CA -0.086 53.976 54.000 0.104 0.000 0.952 129 D CB 2.168 43.013 40.800 0.075 0.000 1.317 129 D HN 0.226 nan 8.370 nan 0.000 0.577 130 V N 0.391 120.176 119.914 -0.214 0.000 3.102 130 V HA 0.864 4.990 4.120 0.010 0.000 0.312 130 V C 1.203 177.167 176.094 -0.217 0.000 1.135 130 V CA -0.321 61.835 62.300 -0.240 0.000 1.022 130 V CB 1.284 32.887 31.823 -0.367 0.000 1.056 130 V HN 0.390 nan 8.190 nan 0.000 0.436 131 A N 1.479 124.222 122.820 -0.129 0.000 1.902 131 A HA -0.027 4.299 4.320 0.010 0.000 0.217 131 A C 1.237 178.767 177.584 -0.089 0.000 1.181 131 A CA 2.188 54.173 52.037 -0.085 0.000 0.623 131 A CB -0.703 18.268 19.000 -0.049 0.000 0.818 131 A HN 1.039 nan 8.150 nan 0.000 0.443 132 N N -0.325 118.308 118.700 -0.112 0.000 2.706 132 N HA 0.378 5.124 4.740 0.010 0.000 0.240 132 N C 0.562 175.985 175.510 -0.145 0.000 1.039 132 N CA 0.299 53.322 53.050 -0.045 0.000 0.888 132 N CB 0.747 39.242 38.487 0.013 0.000 1.128 132 N HN 0.081 nan 8.380 nan 0.000 0.512 133 G N 0.865 109.521 108.800 -0.240 0.000 2.882 133 G HA2 -0.128 3.838 3.960 0.010 0.000 0.206 133 G HA3 -0.128 3.838 3.960 0.010 0.000 0.206 133 G C 0.371 175.178 174.900 -0.156 0.000 1.155 133 G CA 0.390 45.252 45.100 -0.396 0.000 0.800 133 G HN 0.581 nan 8.290 nan 0.000 0.524 134 Y N 1.421 121.710 120.300 -0.018 0.000 2.511 134 Y HA 0.115 4.670 4.550 0.010 0.000 0.279 134 Y C 1.908 177.849 175.900 0.069 0.000 1.157 134 Y CA 0.083 58.202 58.100 0.031 0.000 1.300 134 Y CB 0.273 38.733 38.460 -0.000 0.000 1.052 134 Y HN 0.188 nan 8.280 nan 0.000 0.529 135 S N 0.084 115.909 115.700 0.208 0.000 2.548 135 S HA 0.000 4.476 4.470 0.010 0.000 0.277 135 S C 1.116 175.841 174.600 0.209 0.000 1.315 135 S CA -0.566 57.749 58.200 0.193 0.000 1.050 135 S CB 1.550 64.866 63.200 0.194 0.000 0.918 135 S HN 0.496 nan 8.310 nan 0.000 0.497 136 E N 0.977 121.274 120.200 0.161 0.000 2.160 136 E HA -0.290 4.066 4.350 0.010 0.000 0.195 136 E C 1.751 178.446 176.600 0.157 0.000 0.991 136 E CA 1.268 57.746 56.400 0.131 0.000 0.810 136 E CB -0.223 29.535 29.700 0.096 0.000 0.742 136 E HN 0.920 nan 8.360 nan 0.000 0.466 137 H N -0.679 118.446 119.070 0.092 0.000 2.319 137 H HA -0.201 4.361 4.556 0.010 0.000 0.297 137 H C 1.944 177.364 175.328 0.153 0.000 1.097 137 H CA 1.862 57.965 56.048 0.092 0.000 1.285 137 H CB -0.229 29.575 29.762 0.070 0.000 1.368 137 H HN 0.301 nan 8.280 nan 0.000 0.495 138 F N 1.098 121.086 119.950 0.063 0.000 2.146 138 F HA -0.158 4.376 4.527 0.010 0.000 0.298 138 F C 2.507 178.337 175.800 0.049 0.000 1.096 138 F CA 1.155 59.180 58.000 0.042 0.000 1.275 138 F CB -0.722 38.314 39.000 0.060 0.000 1.008 138 F HN -0.055 nan 8.300 nan 0.000 0.480 139 V N 0.471 120.400 119.914 0.025 0.000 2.282 139 V HA -0.301 3.825 4.120 0.010 0.000 0.249 139 V C 2.438 178.446 176.094 -0.142 0.000 1.057 139 V CA 2.248 64.496 62.300 -0.088 0.000 1.032 139 V CB -0.656 31.167 31.823 0.001 0.000 0.645 139 V HN 0.287 nan 8.190 nan 0.000 0.447 140 E N -0.784 119.363 120.200 -0.087 0.000 2.150 140 E HA -0.163 4.193 4.350 0.010 0.000 0.193 140 E C 1.950 178.458 176.600 -0.154 0.000 0.985 140 E CA 1.030 57.368 56.400 -0.104 0.000 0.814 140 E CB -0.326 29.337 29.700 -0.061 0.000 0.752 140 E HN 0.649 nan 8.360 nan 0.000 0.466 141 F N 1.315 121.055 119.950 -0.350 0.000 2.146 141 F HA -0.177 4.356 4.527 0.010 0.000 0.298 141 F C 2.194 177.763 175.800 -0.384 0.000 1.096 141 F CA 0.834 58.599 58.000 -0.392 0.000 1.275 141 F CB -0.295 38.463 39.000 -0.404 0.000 1.008 141 F HN -0.220 nan 8.300 nan 0.000 0.480 142 V N 0.803 120.424 119.914 -0.487 0.000 2.287 142 V HA -0.355 3.771 4.120 0.010 0.000 0.248 142 V C 2.447 178.322 176.094 -0.364 0.000 1.053 142 V CA 2.334 64.334 62.300 -0.500 0.000 1.027 142 V CB -0.708 30.823 31.823 -0.487 0.000 0.646 142 V HN 0.279 nan 8.190 nan 0.000 0.447 143 K N -0.323 119.908 120.400 -0.283 0.000 2.044 143 K HA -0.237 4.089 4.320 0.010 0.000 0.210 143 K C 1.933 178.390 176.600 -0.238 0.000 1.049 143 K CA 2.009 58.170 56.287 -0.209 0.000 0.927 143 K CB -0.362 32.044 32.500 -0.157 0.000 0.713 143 K HN 0.468 nan 8.250 nan 0.000 0.443 144 D N 0.171 120.381 120.400 -0.317 0.000 2.104 144 D HA -0.136 4.510 4.640 0.010 0.000 0.194 144 D C 1.929 178.001 176.300 -0.379 0.000 0.994 144 D CA 0.998 54.781 54.000 -0.362 0.000 0.830 144 D CB -0.287 40.233 40.800 -0.467 0.000 0.959 144 D HN -0.044 nan 8.370 nan 0.000 0.452 145 V N 0.922 120.551 119.914 -0.475 0.000 2.427 145 V HA -0.211 3.915 4.120 0.010 0.000 0.248 145 V C 2.441 178.505 176.094 -0.050 0.000 1.051 145 V CA 1.338 63.506 62.300 -0.220 0.000 1.048 145 V CB -0.398 31.233 31.823 -0.320 0.000 0.666 145 V HN 0.050 nan 8.190 nan 0.000 0.456 146 R N 1.033 121.458 120.500 -0.124 0.000 2.096 146 R HA -0.161 4.185 4.340 0.010 0.000 0.235 146 R C 2.128 178.389 176.300 -0.064 0.000 1.127 146 R CA 1.818 57.882 56.100 -0.061 0.000 0.968 146 R CB -0.565 29.686 30.300 -0.082 0.000 0.861 146 R HN 0.454 nan 8.270 nan 0.000 0.440 147 K N -0.515 119.815 120.400 -0.116 0.000 2.026 147 K HA -0.139 4.186 4.320 0.010 0.000 0.208 147 K C 2.172 178.672 176.600 -0.167 0.000 1.048 147 K CA 1.634 57.848 56.287 -0.122 0.000 0.929 147 K CB -0.181 32.238 32.500 -0.135 0.000 0.713 147 K HN -0.010 nan 8.250 nan 0.000 0.439 148 R N 0.000 120.351 120.500 -0.250 0.000 2.081 148 R HA -0.057 4.289 4.340 0.010 0.000 0.235 148 R C -0.117 175.753 176.300 -0.716 0.000 1.131 148 R CA 1.488 57.283 56.100 -0.509 0.000 0.960 148 R CB -0.013 29.933 30.300 -0.590 0.000 0.856 148 R HN 0.067 nan 8.270 nan 0.000 0.436 149 F N 0.779 120.683 119.950 -0.077 0.000 2.449 149 F HA 0.404 4.937 4.527 0.010 0.000 0.344 149 F C -1.688 174.119 175.800 0.012 0.000 1.180 149 F CA -2.448 55.503 58.000 -0.081 0.000 1.209 149 F CB 1.901 40.709 39.000 -0.320 0.000 1.440 149 F HN 0.011 nan 8.300 nan 0.000 0.526 150 P HA -0.145 nan 4.420 nan 0.000 0.222 150 P C 0.910 178.279 177.300 0.114 0.000 1.147 150 P CA 1.280 64.431 63.100 0.086 0.000 0.790 150 P CB 0.430 32.152 31.700 0.037 0.000 0.780 151 Q N -2.104 117.798 119.800 0.170 0.000 2.282 151 Q HA 0.092 4.438 4.340 0.010 0.000 0.206 151 Q C 0.066 176.100 176.000 0.057 0.000 0.878 151 Q CA 0.129 55.993 55.803 0.102 0.000 0.944 151 Q CB -0.463 28.311 28.738 0.059 0.000 1.100 151 Q HN 0.426 nan 8.270 nan 0.000 0.509 152 H N -0.500 118.577 119.070 0.011 0.000 2.652 152 H HA 0.234 4.796 4.556 0.010 0.000 0.349 152 H C -0.207 175.036 175.328 -0.141 0.000 1.099 152 H CA 0.188 56.188 56.048 -0.081 0.000 1.417 152 H CB 0.872 30.581 29.762 -0.090 0.000 1.457 152 H HN -0.139 nan 8.280 nan 0.000 0.568 153 T N 4.371 118.794 114.554 -0.218 0.000 2.761 153 T HA 0.296 4.652 4.350 0.010 0.000 0.296 153 T C 0.559 175.145 174.700 -0.191 0.000 0.934 153 T CA -0.303 61.595 62.100 -0.337 0.000 1.091 153 T CB -0.128 68.273 68.868 -0.778 0.000 0.896 153 T HN 0.333 nan 8.240 nan 0.000 0.515 154 I N 4.285 124.765 120.570 -0.151 0.000 2.339 154 I HA 0.336 4.512 4.170 0.010 0.000 0.290 154 I C 0.187 176.232 176.117 -0.120 0.000 0.994 154 I CA -0.506 60.738 61.300 -0.093 0.000 1.191 154 I CB 1.201 39.157 38.000 -0.072 0.000 1.343 154 I HN 0.416 nan 8.210 nan 0.000 0.458 155 M N 5.907 125.450 119.600 -0.095 0.000 2.209 155 M HA 0.656 5.142 4.480 0.010 0.000 0.355 155 M C -0.276 176.023 176.300 -0.003 0.000 1.171 155 M CA -0.228 55.008 55.300 -0.107 0.000 1.069 155 M CB 1.701 34.208 32.600 -0.155 0.000 1.622 155 M HN 0.676 nan 8.290 nan 0.000 0.459 156 A N 2.439 125.281 122.820 0.037 0.000 2.427 156 A HA 0.976 5.302 4.320 0.010 0.000 0.298 156 A C -0.486 177.212 177.584 0.190 0.000 1.036 156 A CA -0.399 51.753 52.037 0.192 0.000 0.701 156 A CB 1.608 20.703 19.000 0.159 0.000 1.250 156 A HN 0.935 nan 8.150 nan 0.000 0.412 157 G N 0.739 109.657 108.800 0.196 0.000 2.554 157 G HA2 0.528 4.494 3.960 0.010 0.000 0.306 157 G HA3 0.528 4.494 3.960 0.010 0.000 0.306 157 G C -1.932 172.806 174.900 -0.270 0.000 1.320 157 G CA -0.715 44.374 45.100 -0.019 0.000 0.800 157 G HN 0.664 nan 8.290 nan 0.000 0.481 158 N N -0.565 117.988 118.700 -0.245 0.000 2.361 158 N HA 0.754 5.500 4.740 0.010 0.000 0.302 158 N C -0.111 175.334 175.510 -0.108 0.000 1.074 158 N CA -0.341 52.639 53.050 -0.117 0.000 0.850 158 N CB 2.162 40.612 38.487 -0.061 0.000 1.228 158 N HN 0.929 nan 8.380 nan 0.000 0.491 159 V N -1.615 118.242 119.914 -0.095 0.000 3.167 159 V HA 0.734 4.860 4.120 0.010 0.000 0.310 159 V C 0.211 176.289 176.094 -0.027 0.000 1.207 159 V CA -0.802 61.440 62.300 -0.097 0.000 1.059 159 V CB 1.705 33.279 31.823 -0.416 0.000 1.079 159 V HN 0.404 nan 8.190 nan 0.000 0.446 160 V N -2.167 117.757 119.914 0.017 0.000 3.382 160 V HA 0.494 4.620 4.120 0.010 0.000 0.296 160 V C 0.424 176.281 176.094 -0.395 0.000 1.529 160 V CA 0.720 62.895 62.300 -0.208 0.000 1.048 160 V CB -0.483 31.157 31.823 -0.304 0.000 0.878 160 V HN 1.341 nan 8.190 nan 0.000 0.442 161 T N -3.789 110.659 114.554 -0.176 0.000 2.896 161 T HA 0.678 5.034 4.350 0.010 0.000 0.297 161 T C 1.040 175.696 174.700 -0.073 0.000 1.108 161 T CA 0.218 62.225 62.100 -0.156 0.000 1.004 161 T CB 1.578 70.404 68.868 -0.071 0.000 1.159 161 T HN 0.260 nan 8.240 nan 0.000 0.499 162 G N 0.693 109.462 108.800 -0.052 0.000 2.408 162 G HA2 -0.138 3.828 3.960 0.010 0.000 0.217 162 G HA3 -0.138 3.828 3.960 0.010 0.000 0.217 162 G C 1.316 176.199 174.900 -0.028 0.000 1.150 162 G CA 0.897 45.972 45.100 -0.041 0.000 0.776 162 G HN 0.928 nan 8.290 nan 0.000 0.542 163 E N 0.354 120.553 120.200 -0.002 0.000 2.118 163 E HA -0.177 4.179 4.350 0.010 0.000 0.195 163 E C 2.192 178.779 176.600 -0.021 0.000 0.992 163 E CA 1.264 57.667 56.400 0.006 0.000 0.804 163 E CB -0.434 29.288 29.700 0.037 0.000 0.741 163 E HN 0.379 nan 8.360 nan 0.000 0.458 164 M N 0.573 120.136 119.600 -0.061 0.000 2.334 164 M HA 0.025 4.511 4.480 0.010 0.000 0.266 164 M C 2.154 178.368 176.300 -0.143 0.000 1.082 164 M CA 0.553 55.751 55.300 -0.170 0.000 1.141 164 M CB -0.031 32.263 32.600 -0.510 0.000 1.380 164 M HN -0.009 nan 8.290 nan 0.000 0.440 165 V N 0.382 120.226 119.914 -0.116 0.000 2.255 165 V HA -0.321 3.805 4.120 0.010 0.000 0.247 165 V C 2.109 178.173 176.094 -0.050 0.000 1.051 165 V CA 2.227 64.479 62.300 -0.080 0.000 1.018 165 V CB -0.827 30.950 31.823 -0.076 0.000 0.641 165 V HN 0.494 nan 8.190 nan 0.000 0.445 166 E N -0.244 119.932 120.200 -0.040 0.000 2.058 166 E HA -0.306 4.050 4.350 0.010 0.000 0.194 166 E C 2.278 178.866 176.600 -0.020 0.000 0.997 166 E CA 1.627 58.014 56.400 -0.022 0.000 0.801 166 E CB -0.196 29.496 29.700 -0.013 0.000 0.746 166 E HN 0.724 nan 8.360 nan 0.000 0.450 167 E N 0.909 121.093 120.200 -0.025 0.000 2.058 167 E HA -0.211 4.145 4.350 0.010 0.000 0.194 167 E C 2.144 178.727 176.600 -0.029 0.000 0.997 167 E CA 0.934 57.320 56.400 -0.023 0.000 0.801 167 E CB -0.033 29.655 29.700 -0.019 0.000 0.746 167 E HN 0.192 nan 8.360 nan 0.000 0.450 168 L N 0.441 121.643 121.223 -0.034 0.000 2.056 168 L HA -0.163 4.183 4.340 0.010 0.000 0.207 168 L C 2.558 179.408 176.870 -0.034 0.000 1.078 168 L CA 0.814 55.633 54.840 -0.035 0.000 0.749 168 L CB -0.356 41.699 42.059 -0.007 0.000 0.901 168 L HN 0.258 nan 8.230 nan 0.000 0.433 169 I N -0.070 120.489 120.570 -0.019 0.000 2.127 169 I HA -0.333 3.843 4.170 0.010 0.000 0.241 169 I C 2.396 178.510 176.117 -0.006 0.000 1.075 169 I CA 1.487 62.785 61.300 -0.003 0.000 1.334 169 I CB -0.264 37.743 38.000 0.011 0.000 1.040 169 I HN 0.206 nan 8.210 nan 0.000 0.405 170 L N -0.113 121.104 121.223 -0.009 0.000 2.261 170 L HA -0.191 4.155 4.340 0.010 0.000 0.216 170 L C 2.234 179.089 176.870 -0.024 0.000 1.114 170 L CA 0.947 55.780 54.840 -0.011 0.000 0.777 170 L CB -0.507 41.547 42.059 -0.008 0.000 0.910 170 L HN 0.193 nan 8.230 nan 0.000 0.440 171 S N -0.914 114.762 115.700 -0.040 0.000 2.558 171 S HA 0.195 4.671 4.470 0.010 0.000 0.217 171 S C 1.419 175.973 174.600 -0.077 0.000 0.975 171 S CA 0.736 58.898 58.200 -0.064 0.000 0.912 171 S CB 0.687 63.836 63.200 -0.085 0.000 0.776 171 S HN 0.666 nan 8.310 nan 0.000 0.526 172 G N 0.632 109.398 108.800 -0.057 0.000 2.367 172 G HA2 -0.011 3.955 3.960 0.010 0.000 0.181 172 G HA3 -0.011 3.955 3.960 0.010 0.000 0.181 172 G C 0.112 174.984 174.900 -0.047 0.000 1.000 172 G CA -0.298 44.771 45.100 -0.052 0.000 0.693 172 G HN 0.681 nan 8.290 nan 0.000 0.480 173 A N 0.507 123.295 122.820 -0.053 0.000 2.388 173 A HA 0.602 4.928 4.320 0.010 0.000 0.257 173 A C 0.980 178.556 177.584 -0.012 0.000 1.095 173 A CA 0.697 52.705 52.037 -0.048 0.000 0.791 173 A CB 0.425 19.397 19.000 -0.046 0.000 1.029 173 A HN 0.138 nan 8.150 nan 0.000 0.489 174 D N 0.715 121.097 120.400 -0.030 0.000 2.259 174 D HA 0.128 4.774 4.640 0.010 0.000 0.216 174 D C 0.061 176.399 176.300 0.064 0.000 0.961 174 D CA 1.375 55.389 54.000 0.023 0.000 0.878 174 D CB 0.224 40.965 40.800 -0.097 0.000 1.009 174 D HN 0.552 nan 8.370 nan 0.000 0.490 175 I N 2.041 122.584 120.570 -0.045 0.000 2.466 175 I HA 0.191 4.367 4.170 0.010 0.000 0.289 175 I C -0.696 175.399 176.117 -0.038 0.000 1.026 175 I CA -0.733 60.549 61.300 -0.030 0.000 1.078 175 I CB 2.685 40.556 38.000 -0.214 0.000 1.249 175 I HN -0.269 nan 8.210 nan 0.000 0.429 176 I N 5.625 126.195 120.570 0.000 0.000 2.331 176 I HA 0.300 4.476 4.170 0.010 0.000 0.292 176 I C 0.293 176.400 176.117 -0.016 0.000 0.998 176 I CA -0.740 60.557 61.300 -0.006 0.000 1.267 176 I CB 1.066 39.057 38.000 -0.014 0.000 1.386 176 I HN 0.475 nan 8.210 nan 0.000 0.476 177 K N 5.328 125.717 120.400 -0.018 0.000 2.285 177 K HA 0.417 4.743 4.320 0.010 0.000 0.286 177 K C -0.744 175.842 176.600 -0.023 0.000 1.072 177 K CA -0.424 55.849 56.287 -0.022 0.000 0.913 177 K CB 1.530 34.017 32.500 -0.021 0.000 1.067 177 K HN 0.299 nan 8.250 nan 0.000 0.479 178 V N 1.702 121.609 119.914 -0.012 0.000 2.398 178 V HA 0.654 4.780 4.120 0.010 0.000 0.286 178 V C 0.337 176.430 176.094 -0.002 0.000 1.026 178 V CA -0.571 61.718 62.300 -0.018 0.000 0.868 178 V CB 1.341 33.153 31.823 -0.018 0.000 0.982 178 V HN 0.991 nan 8.190 nan 0.000 0.443 179 G N 5.058 113.854 108.800 -0.006 0.000 2.177 179 G HA2 0.188 4.154 3.960 0.010 0.000 0.202 179 G HA3 0.188 4.154 3.960 0.010 0.000 0.202 179 G C -1.409 173.499 174.900 0.013 0.000 1.581 179 G CA -0.867 44.238 45.100 0.009 0.000 0.983 179 G HN 0.583 nan 8.290 nan 0.000 0.689 180 I N 2.506 123.091 120.570 0.025 0.000 2.448 180 I HA 0.548 4.724 4.170 0.010 0.000 0.281 180 I C 1.186 177.317 176.117 0.023 0.000 1.027 180 I CA 0.359 61.675 61.300 0.026 0.000 1.111 180 I CB 1.583 39.607 38.000 0.040 0.000 1.236 180 I HN 1.594 nan 8.210 nan 0.000 0.452 181 G N 6.646 115.453 108.800 0.012 0.000 2.175 181 G HA2 -0.174 3.792 3.960 0.010 0.000 0.244 181 G HA3 -0.174 3.792 3.960 0.010 0.000 0.244 181 G C -1.172 173.733 174.900 0.009 0.000 0.982 181 G CA 0.103 45.208 45.100 0.008 0.000 0.641 181 G HN 0.531 nan 8.290 nan 0.000 0.527 182 P HA 0.200 nan 4.420 nan 0.000 0.245 182 P C 1.312 178.640 177.300 0.046 0.000 1.206 182 P CA 1.109 64.219 63.100 0.016 0.000 0.781 182 P CB -0.070 31.632 31.700 0.004 0.000 0.994 183 G N 1.079 109.908 108.800 0.048 0.000 2.441 183 G HA2 0.154 4.120 3.960 0.010 0.000 0.243 183 G HA3 0.154 4.120 3.960 0.010 0.000 0.243 183 G C 1.242 176.186 174.900 0.074 0.000 1.281 183 G CA 0.235 45.377 45.100 0.071 0.000 0.854 183 G HN 0.181 nan 8.290 nan 0.000 0.560 184 S N 0.283 116.056 115.700 0.122 0.000 2.400 184 S HA -0.199 4.277 4.470 0.010 0.000 0.232 184 S C 1.713 176.367 174.600 0.090 0.000 1.025 184 S CA 1.625 59.906 58.200 0.134 0.000 0.993 184 S CB -0.347 62.984 63.200 0.218 0.000 0.808 184 S HN 1.291 nan 8.310 nan 0.000 0.478 185 V N -1.943 117.983 119.914 0.019 0.000 3.121 185 V HA 0.476 4.602 4.120 0.010 0.000 0.344 185 V C 0.474 176.524 176.094 -0.074 0.000 1.390 185 V CA -1.042 61.206 62.300 -0.085 0.000 1.177 185 V CB -1.120 30.515 31.823 -0.315 0.000 1.163 185 V HN 0.560 nan 8.190 nan 0.000 0.484 186 C N 2.387 121.670 119.300 -0.028 0.000 2.463 186 C HA 0.679 5.145 4.460 0.010 0.000 0.380 186 C C 1.737 176.718 174.990 -0.015 0.000 1.264 186 C CA 0.875 59.880 59.018 -0.021 0.000 2.161 186 C CB 1.006 28.744 27.740 -0.004 0.000 2.515 186 C HN 0.794 nan 8.230 nan 0.000 0.565 187 T N 0.414 114.957 114.554 -0.018 0.000 3.145 187 T HA 0.073 4.429 4.350 0.010 0.000 0.281 187 T C 1.185 175.875 174.700 -0.016 0.000 1.003 187 T CA 0.371 62.462 62.100 -0.016 0.000 0.901 187 T CB -0.218 68.639 68.868 -0.019 0.000 1.112 187 T HN 0.678 nan 8.240 nan 0.000 0.535 188 T N 2.668 117.213 114.554 -0.015 0.000 2.680 188 T HA -0.196 4.160 4.350 0.010 0.000 0.268 188 T C 2.024 176.714 174.700 -0.017 0.000 1.033 188 T CA 1.872 63.962 62.100 -0.016 0.000 1.152 188 T CB -0.214 68.646 68.868 -0.013 0.000 0.859 188 T HN 0.418 nan 8.240 nan 0.000 0.452 189 R N 0.611 121.102 120.500 -0.015 0.000 2.075 189 R HA 0.052 4.398 4.340 0.010 0.000 0.232 189 R C 2.598 178.886 176.300 -0.019 0.000 1.126 189 R CA 1.204 57.294 56.100 -0.017 0.000 0.963 189 R CB -0.083 30.206 30.300 -0.017 0.000 0.858 189 R HN 0.340 nan 8.270 nan 0.000 0.435 190 K N -0.040 120.349 120.400 -0.018 0.000 2.103 190 K HA -0.034 4.292 4.320 0.010 0.000 0.204 190 K C 1.733 178.322 176.600 -0.019 0.000 1.052 190 K CA 0.808 57.084 56.287 -0.018 0.000 0.945 190 K CB 0.191 32.681 32.500 -0.016 0.000 0.722 190 K HN -0.053 nan 8.250 nan 0.000 0.443 191 K N -0.087 120.301 120.400 -0.020 0.000 2.228 191 K HA -0.024 4.302 4.320 0.010 0.000 0.202 191 K C 1.906 178.493 176.600 -0.022 0.000 1.051 191 K CA 1.461 57.736 56.287 -0.021 0.000 0.960 191 K CB 0.346 32.833 32.500 -0.021 0.000 0.743 191 K HN 0.342 nan 8.250 nan 0.000 0.458 192 T N -5.545 108.995 114.554 -0.023 0.000 2.993 192 T HA 0.217 4.573 4.350 0.010 0.000 0.260 192 T C 1.289 175.972 174.700 -0.027 0.000 0.939 192 T CA 0.748 62.832 62.100 -0.025 0.000 0.886 192 T CB 0.627 69.479 68.868 -0.027 0.000 1.209 192 T HN 0.187 nan 8.240 nan 0.000 0.518 193 G N 1.285 110.069 108.800 -0.026 0.000 2.162 193 G HA2 -0.222 3.744 3.960 0.010 0.000 0.260 193 G HA3 -0.222 3.744 3.960 0.010 0.000 0.260 193 G C 0.042 174.925 174.900 -0.029 0.000 0.976 193 G CA 0.177 45.260 45.100 -0.028 0.000 0.655 193 G HN 0.843 nan 8.290 nan 0.000 0.533 194 V N 0.338 120.235 119.914 -0.028 0.000 2.509 194 V HA 0.845 4.971 4.120 0.010 0.000 0.284 194 V C 0.935 177.023 176.094 -0.010 0.000 1.047 194 V CA 0.847 63.130 62.300 -0.028 0.000 0.952 194 V CB 1.133 32.930 31.823 -0.043 0.000 0.988 194 V HN 1.498 nan 8.190 nan 0.000 0.469 195 G N 3.283 112.091 108.800 0.013 0.000 2.336 195 G HA2 0.421 4.387 3.960 0.010 0.000 0.286 195 G HA3 0.421 4.387 3.960 0.010 0.000 0.286 195 G C -2.142 172.848 174.900 0.151 0.000 1.269 195 G CA -0.420 44.713 45.100 0.055 0.000 0.873 195 G HN 0.572 nan 8.290 nan 0.000 0.494 196 Y N -0.051 120.215 120.300 -0.056 0.000 2.465 196 Y HA 0.498 5.053 4.550 0.010 0.000 0.323 196 Y C -2.463 173.386 175.900 -0.086 0.000 1.191 196 Y CA -1.007 57.056 58.100 -0.061 0.000 1.082 196 Y CB 2.530 40.964 38.460 -0.042 0.000 1.334 196 Y HN 0.516 nan 8.280 nan 0.000 0.449 197 P HA 0.044 nan 4.420 nan 0.000 0.263 197 P C 0.015 177.271 177.300 -0.074 0.000 1.195 197 P CA 0.277 63.302 63.100 -0.125 0.000 0.762 197 P CB 1.151 32.732 31.700 -0.198 0.000 0.799 198 Q N 3.480 123.151 119.800 -0.215 0.000 2.084 198 Q HA -0.156 4.190 4.340 0.010 0.000 0.202 198 Q C 1.507 177.322 176.000 -0.309 0.000 0.978 198 Q CA 1.641 57.280 55.803 -0.274 0.000 0.844 198 Q CB -0.895 27.564 28.738 -0.464 0.000 0.898 198 Q HN 0.394 nan 8.270 nan 0.000 0.426 199 L N -0.429 120.520 121.223 -0.458 0.000 2.056 199 L HA -0.069 4.277 4.340 0.010 0.000 0.207 199 L C 2.120 178.933 176.870 -0.096 0.000 1.078 199 L CA 1.845 56.518 54.840 -0.278 0.000 0.749 199 L CB -0.754 41.103 42.059 -0.336 0.000 0.901 199 L HN 0.122 nan 8.230 nan 0.000 0.433 200 S N -0.161 115.495 115.700 -0.072 0.000 2.370 200 S HA -0.221 4.255 4.470 0.010 0.000 0.226 200 S C 2.094 176.784 174.600 0.150 0.000 1.033 200 S CA 1.208 59.436 58.200 0.046 0.000 1.011 200 S CB -0.655 62.562 63.200 0.029 0.000 0.852 200 S HN 0.665 nan 8.310 nan 0.000 0.457 201 A N 1.173 124.100 122.820 0.178 0.000 1.858 201 A HA -0.071 4.255 4.320 0.010 0.000 0.216 201 A C 2.368 179.955 177.584 0.004 0.000 1.190 201 A CA 1.702 53.778 52.037 0.064 0.000 0.617 201 A CB -1.058 17.959 19.000 0.028 0.000 0.827 201 A HN 0.336 nan 8.150 nan 0.000 0.443 202 V N 0.011 119.936 119.914 0.019 0.000 2.287 202 V HA -0.367 3.759 4.120 0.010 0.000 0.248 202 V C 2.681 178.803 176.094 0.048 0.000 1.053 202 V CA 2.437 64.762 62.300 0.042 0.000 1.027 202 V CB -0.762 31.120 31.823 0.098 0.000 0.646 202 V HN 0.582 nan 8.190 nan 0.000 0.447 203 M N -0.500 119.143 119.600 0.071 0.000 2.080 203 M HA -0.241 4.245 4.480 0.010 0.000 0.260 203 M C 2.323 178.647 176.300 0.041 0.000 1.068 203 M CA 2.382 57.733 55.300 0.086 0.000 1.109 203 M CB -0.553 32.112 32.600 0.109 0.000 1.342 203 M HN 0.440 nan 8.290 nan 0.000 0.405 204 E N -0.106 120.115 120.200 0.034 0.000 2.077 204 E HA -0.196 4.160 4.350 0.010 0.000 0.193 204 E C 1.938 178.514 176.600 -0.040 0.000 0.989 204 E CA 1.616 58.022 56.400 0.010 0.000 0.800 204 E CB 0.044 29.760 29.700 0.027 0.000 0.746 204 E HN 0.553 nan 8.360 nan 0.000 0.452 205 C N 0.431 119.694 119.300 -0.062 0.000 2.450 205 C HA 0.120 4.586 4.460 0.010 0.000 0.279 205 C C 2.810 177.707 174.990 -0.155 0.000 1.335 205 C CA 0.617 59.578 59.018 -0.095 0.000 1.749 205 C CB -0.850 26.838 27.740 -0.087 0.000 1.963 205 C HN 0.615 nan 8.230 nan 0.000 0.501 206 A N 1.090 123.802 122.820 -0.180 0.000 1.877 206 A HA -0.187 4.139 4.320 0.010 0.000 0.216 206 A C 1.786 179.064 177.584 -0.509 0.000 1.186 206 A CA 2.120 53.895 52.037 -0.436 0.000 0.620 206 A CB -0.599 18.271 19.000 -0.216 0.000 0.822 206 A HN 0.497 nan 8.150 nan 0.000 0.443 207 D N 0.167 120.458 120.400 -0.181 0.000 2.104 207 D HA -0.079 4.567 4.640 0.010 0.000 0.194 207 D C 2.275 178.532 176.300 -0.071 0.000 0.994 207 D CA 1.660 55.618 54.000 -0.070 0.000 0.830 207 D CB -0.564 40.235 40.800 -0.002 0.000 0.959 207 D HN 0.406 nan 8.370 nan 0.000 0.452 208 A N 1.091 123.864 122.820 -0.079 0.000 1.883 208 A HA -0.122 4.204 4.320 0.010 0.000 0.217 208 A C 2.326 179.873 177.584 -0.062 0.000 1.186 208 A CA 2.670 54.674 52.037 -0.056 0.000 0.624 208 A CB -0.882 18.087 19.000 -0.052 0.000 0.822 208 A HN 0.254 nan 8.150 nan 0.000 0.444 209 A N -0.737 122.008 122.820 -0.124 0.000 1.877 209 A HA -0.187 4.139 4.320 0.010 0.000 0.216 209 A C 1.932 179.513 177.584 -0.004 0.000 1.186 209 A CA 1.678 53.663 52.037 -0.085 0.000 0.620 209 A CB -1.081 17.844 19.000 -0.125 0.000 0.822 209 A HN 0.773 nan 8.150 nan 0.000 0.443 210 H N -1.165 117.869 119.070 -0.060 0.000 2.423 210 H HA -0.024 4.538 4.556 0.010 0.000 0.297 210 H C 2.325 177.627 175.328 -0.044 0.000 1.075 210 H CA 0.162 56.162 56.048 -0.079 0.000 1.342 210 H CB -0.049 29.682 29.762 -0.050 0.000 1.395 210 H HN 0.551 nan 8.280 nan 0.000 0.530 211 G N 0.819 109.669 108.800 0.084 0.000 2.450 211 G HA2 -0.203 3.763 3.960 0.010 0.000 0.220 211 G HA3 -0.203 3.763 3.960 0.010 0.000 0.220 211 G C 1.302 176.223 174.900 0.034 0.000 1.130 211 G CA 0.635 45.764 45.100 0.047 0.000 0.760 211 G HN 0.292 nan 8.290 nan 0.000 0.557 212 L N -0.648 120.593 121.223 0.030 0.000 2.700 212 L HA 0.254 4.600 4.340 0.010 0.000 0.234 212 L C 0.737 177.626 176.870 0.032 0.000 1.156 212 L CA -0.139 54.717 54.840 0.027 0.000 0.946 212 L CB 0.222 42.295 42.059 0.023 0.000 1.216 212 L HN 0.100 nan 8.230 nan 0.000 0.493 213 K N -0.411 120.003 120.400 0.023 0.000 3.209 213 K HA -0.160 4.166 4.320 0.010 0.000 0.289 213 K C 0.653 177.242 176.600 -0.019 0.000 1.191 213 K CA 0.564 56.848 56.287 -0.004 0.000 0.851 213 K CB -2.046 30.473 32.500 0.032 0.000 1.242 213 K HN 0.511 nan 8.250 nan 0.000 0.480 214 G N -0.335 108.459 108.800 -0.010 0.000 2.531 214 G HA2 0.557 4.523 3.960 0.010 0.000 0.281 214 G HA3 0.557 4.523 3.960 0.010 0.000 0.281 214 G C -0.572 174.223 174.900 -0.175 0.000 1.382 214 G CA -0.382 44.746 45.100 0.046 0.000 1.045 214 G HN 0.299 nan 8.290 nan 0.000 0.533 215 H N -2.063 117.090 119.070 0.140 0.000 2.985 215 H HA 0.567 5.129 4.556 0.010 0.000 0.360 215 H C -0.209 175.166 175.328 0.080 0.000 1.221 215 H CA -0.550 55.575 56.048 0.128 0.000 1.121 215 H CB 2.116 31.916 29.762 0.062 0.000 1.854 215 H HN 0.661 nan 8.280 nan 0.000 0.551 216 I N -0.986 119.717 120.570 0.221 0.000 3.042 216 I HA 0.658 4.834 4.170 0.010 0.000 0.310 216 I C -1.233 174.999 176.117 0.192 0.000 1.117 216 I CA -1.102 60.275 61.300 0.129 0.000 1.003 216 I CB 2.366 40.388 38.000 0.036 0.000 1.228 216 I HN 0.397 nan 8.210 nan 0.000 0.443 217 I N 2.428 123.057 120.570 0.098 0.000 2.389 217 I HA 0.257 4.433 4.170 0.010 0.000 0.288 217 I C 0.057 176.211 176.117 0.061 0.000 0.999 217 I CA -0.513 60.844 61.300 0.095 0.000 1.129 217 I CB 1.960 39.947 38.000 -0.021 0.000 1.288 217 I HN 0.641 nan 8.210 nan 0.000 0.444 218 S N 4.377 120.118 115.700 0.067 0.000 2.414 218 S HA 0.094 4.570 4.470 0.010 0.000 0.290 218 S C -0.459 174.176 174.600 0.059 0.000 1.160 218 S CA -0.328 57.913 58.200 0.068 0.000 1.069 218 S CB -0.129 63.126 63.200 0.091 0.000 1.012 218 S HN 0.528 nan 8.310 nan 0.000 0.510 219 D N 3.891 124.325 120.400 0.055 0.000 2.427 219 D HA 0.605 5.251 4.640 0.010 0.000 0.226 219 D C 0.215 176.558 176.300 0.072 0.000 1.076 219 D CA 0.756 54.786 54.000 0.051 0.000 0.849 219 D CB 0.492 41.308 40.800 0.026 0.000 1.052 219 D HN 0.900 nan 8.370 nan 0.000 0.515 220 G N 1.665 110.523 108.800 0.096 0.000 2.650 220 G HA2 0.431 4.397 3.960 0.010 0.000 0.686 220 G HA3 0.431 4.397 3.960 0.010 0.000 0.686 220 G C 0.656 175.666 174.900 0.183 0.000 1.205 220 G CA -0.028 45.141 45.100 0.116 0.000 0.781 220 G HN 1.355 nan 8.290 nan 0.000 0.648 221 G N -1.786 107.123 108.800 0.182 0.000 2.195 221 G HA2 -0.046 3.920 3.960 0.010 0.000 0.246 221 G HA3 -0.046 3.920 3.960 0.010 0.000 0.246 221 G C 0.885 175.988 174.900 0.338 0.000 0.984 221 G CA 0.815 46.064 45.100 0.249 0.000 0.633 221 G HN 1.973 nan 8.290 nan 0.000 0.525 222 C N 2.119 121.535 119.300 0.195 0.000 2.499 222 C HA 0.647 5.113 4.460 0.010 0.000 0.386 222 C C 1.673 176.676 174.990 0.020 0.000 1.293 222 C CA 0.508 59.526 59.018 0.001 0.000 1.884 222 C CB 0.896 28.555 27.740 -0.135 0.000 2.509 222 C HN 0.886 nan 8.230 nan 0.000 0.566 223 S N -0.191 115.514 115.700 0.009 0.000 2.733 223 S HA 0.265 4.741 4.470 0.010 0.000 0.247 223 S C 0.075 174.671 174.600 -0.007 0.000 1.043 223 S CA -0.188 58.022 58.200 0.015 0.000 1.066 223 S CB -0.401 62.825 63.200 0.043 0.000 1.045 223 S HN 0.975 nan 8.310 nan 0.000 0.586 224 C N -1.568 117.712 119.300 -0.033 0.000 3.318 224 C HA 0.717 5.183 4.460 0.010 0.000 0.322 224 C C -2.440 172.519 174.990 -0.051 0.000 1.398 224 C CA -1.555 57.446 59.018 -0.029 0.000 1.339 224 C CB 0.822 28.553 27.740 -0.015 0.000 1.668 224 C HN 0.042 nan 8.230 nan 0.000 0.462 225 P HA 0.054 nan 4.420 nan 0.000 0.216 225 P C 1.715 178.999 177.300 -0.026 0.000 1.150 225 P CA 2.567 65.655 63.100 -0.019 0.000 0.837 225 P CB -0.124 31.580 31.700 0.007 0.000 0.786 226 G N 0.003 108.789 108.800 -0.022 0.000 2.442 226 G HA2 -0.265 3.701 3.960 0.010 0.000 0.219 226 G HA3 -0.265 3.701 3.960 0.010 0.000 0.219 226 G C 1.217 176.058 174.900 -0.098 0.000 1.141 226 G CA 0.955 46.042 45.100 -0.021 0.000 0.763 226 G HN 0.186 nan 8.290 nan 0.000 0.554 227 D N 0.200 120.477 120.400 -0.206 0.000 2.117 227 D HA -0.083 4.563 4.640 0.010 0.000 0.197 227 D C 2.792 178.690 176.300 -0.670 0.000 0.987 227 D CA 0.744 54.410 54.000 -0.557 0.000 0.829 227 D CB -0.443 40.015 40.800 -0.571 0.000 0.961 227 D HN 0.220 nan 8.370 nan 0.000 0.460 228 V N 1.526 121.220 119.914 -0.366 0.000 2.343 228 V HA -0.242 3.884 4.120 0.010 0.000 0.247 228 V C 2.558 178.558 176.094 -0.157 0.000 1.051 228 V CA 1.824 63.945 62.300 -0.299 0.000 1.036 228 V CB -0.870 30.875 31.823 -0.131 0.000 0.654 228 V HN 0.180 nan 8.190 nan 0.000 0.451 229 A N -0.130 122.698 122.820 0.014 0.000 1.902 229 A HA -0.252 4.074 4.320 0.010 0.000 0.217 229 A C 2.294 179.982 177.584 0.172 0.000 1.181 229 A CA 2.087 54.224 52.037 0.167 0.000 0.623 229 A CB -0.453 18.626 19.000 0.132 0.000 0.818 229 A HN 0.557 nan 8.150 nan 0.000 0.443 230 K N -0.234 120.220 120.400 0.090 0.000 2.057 230 K HA -0.064 4.262 4.320 0.010 0.000 0.207 230 K C 2.337 179.116 176.600 0.298 0.000 1.049 230 K CA 1.161 57.609 56.287 0.267 0.000 0.931 230 K CB -0.367 32.241 32.500 0.181 0.000 0.714 230 K HN 0.444 nan 8.250 nan 0.000 0.440 231 A N 1.132 123.972 122.820 0.033 0.000 1.865 231 A HA -0.180 4.146 4.320 0.010 0.000 0.217 231 A C 1.971 179.646 177.584 0.151 0.000 1.191 231 A CA 1.503 53.611 52.037 0.119 0.000 0.623 231 A CB -0.853 18.083 19.000 -0.107 0.000 0.826 231 A HN 0.188 nan 8.150 nan 0.000 0.444 232 F N 0.481 120.518 119.950 0.144 0.000 2.126 232 F HA -0.088 4.445 4.527 0.010 0.000 0.299 232 F C 2.676 178.567 175.800 0.152 0.000 1.096 232 F CA 0.911 58.992 58.000 0.135 0.000 1.255 232 F CB -1.192 37.861 39.000 0.089 0.000 0.997 232 F HN 0.270 nan 8.300 nan 0.000 0.479 233 G N -0.818 108.198 108.800 0.360 0.000 2.432 233 G HA2 -0.138 3.828 3.960 0.010 0.000 0.219 233 G HA3 -0.138 3.828 3.960 0.010 0.000 0.219 233 G C 1.746 176.802 174.900 0.260 0.000 1.135 233 G CA 0.732 45.967 45.100 0.224 0.000 0.767 233 G HN 0.471 nan 8.290 nan 0.000 0.550 234 A N -0.612 122.476 122.820 0.446 0.000 2.238 234 A HA 0.481 4.807 4.320 0.010 0.000 0.208 234 A C 1.891 179.648 177.584 0.288 0.000 1.177 234 A CA 1.316 53.622 52.037 0.449 0.000 0.804 234 A CB -0.276 18.973 19.000 0.415 0.000 0.823 234 A HN 1.569 nan 8.150 nan 0.000 0.482 235 G N -2.205 106.766 108.800 0.285 0.000 2.154 235 G HA2 0.174 4.140 3.960 0.010 0.000 0.186 235 G HA3 0.174 4.140 3.960 0.010 0.000 0.186 235 G C 0.345 175.443 174.900 0.331 0.000 1.000 235 G CA 0.032 45.314 45.100 0.303 0.000 0.664 235 G HN 1.485 nan 8.290 nan 0.000 0.513 236 A N 0.362 123.353 122.820 0.285 0.000 2.511 236 A HA 0.510 4.836 4.320 0.010 0.000 0.242 236 A C 1.250 179.063 177.584 0.381 0.000 1.069 236 A CA 0.906 53.099 52.037 0.259 0.000 0.763 236 A CB 0.280 19.364 19.000 0.139 0.000 1.001 236 A HN 0.273 nan 8.150 nan 0.000 0.498 237 D N 1.105 121.703 120.400 0.329 0.000 2.137 237 D HA 0.044 4.690 4.640 0.010 0.000 0.202 237 D C -0.186 176.196 176.300 0.136 0.000 0.970 237 D CA 1.487 55.619 54.000 0.221 0.000 0.837 237 D CB 0.080 40.846 40.800 -0.057 0.000 0.981 237 D HN 0.566 nan 8.370 nan 0.000 0.475 238 F N -0.134 119.965 119.950 0.248 0.000 2.593 238 F HA 0.413 4.946 4.527 0.010 0.000 0.320 238 F C -0.102 175.701 175.800 0.005 0.000 1.060 238 F CA -1.099 57.027 58.000 0.210 0.000 0.940 238 F CB 2.135 41.135 39.000 -0.001 0.000 1.268 238 F HN -0.426 nan 8.300 nan 0.000 0.475 239 V N 2.893 122.863 119.914 0.092 0.000 2.588 239 V HA 0.426 4.552 4.120 0.010 0.000 0.304 239 V C -0.537 175.569 176.094 0.021 0.000 1.042 239 V CA -0.763 61.469 62.300 -0.113 0.000 0.877 239 V CB 1.869 33.401 31.823 -0.486 0.000 0.996 239 V HN 0.784 nan 8.190 nan 0.000 0.425 240 M N 6.080 125.693 119.600 0.021 0.000 2.336 240 M HA 0.680 5.166 4.480 0.010 0.000 0.342 240 M C -1.896 174.428 176.300 0.040 0.000 1.128 240 M CA -0.437 54.887 55.300 0.040 0.000 1.016 240 M CB 1.306 33.923 32.600 0.028 0.000 1.665 240 M HN 0.554 nan 8.290 nan 0.000 0.445 241 L N 4.690 125.942 121.223 0.048 0.000 2.356 241 L HA 0.598 4.944 4.340 0.010 0.000 0.277 241 L C 0.503 177.408 176.870 0.058 0.000 0.996 241 L CA -0.564 54.302 54.840 0.042 0.000 0.822 241 L CB 1.755 43.825 42.059 0.019 0.000 1.256 241 L HN 1.006 nan 8.230 nan 0.000 0.413 242 G N 1.342 110.192 108.800 0.083 0.000 2.598 242 G HA2 0.105 4.071 3.960 0.010 0.000 0.225 242 G HA3 0.105 4.071 3.960 0.010 0.000 0.225 242 G C 1.228 176.080 174.900 -0.081 0.000 1.631 242 G CA 0.696 45.872 45.100 0.126 0.000 0.821 242 G HN 0.739 nan 8.290 nan 0.000 0.610 243 G N 0.932 109.713 108.800 -0.032 0.000 2.469 243 G HA2 -0.241 3.725 3.960 0.010 0.000 0.220 243 G HA3 -0.241 3.725 3.960 0.010 0.000 0.220 243 G C 1.851 176.599 174.900 -0.254 0.000 1.136 243 G CA 1.130 46.050 45.100 -0.300 0.000 0.759 243 G HN 0.371 nan 8.290 nan 0.000 0.562 244 M N -0.260 119.283 119.600 -0.095 0.000 2.460 244 M HA 0.197 4.683 4.480 0.010 0.000 0.263 244 M C 1.869 178.176 176.300 0.012 0.000 1.071 244 M CA 0.782 56.055 55.300 -0.045 0.000 1.096 244 M CB 0.023 32.612 32.600 -0.017 0.000 1.408 244 M HN 0.156 nan 8.290 nan 0.000 0.463 245 L N -1.121 120.079 121.223 -0.038 0.000 2.638 245 L HA 0.327 4.673 4.340 0.010 0.000 0.232 245 L C 1.123 178.042 176.870 0.081 0.000 1.099 245 L CA -0.662 54.207 54.840 0.048 0.000 0.883 245 L CB -0.197 41.849 42.059 -0.021 0.000 1.136 245 L HN 0.067 nan 8.230 nan 0.000 0.492 246 A N 0.066 122.733 122.820 -0.255 0.000 2.406 246 A HA 0.449 4.775 4.320 0.010 0.000 0.243 246 A C 1.401 178.816 177.584 -0.282 0.000 1.082 246 A CA 0.695 52.489 52.037 -0.405 0.000 0.786 246 A CB -0.080 18.189 19.000 -1.217 0.000 1.029 246 A HN 0.505 nan 8.150 nan 0.000 0.495 247 G N -0.160 108.540 108.800 -0.167 0.000 2.143 247 G HA2 -0.204 3.762 3.960 0.010 0.000 0.249 247 G HA3 -0.204 3.762 3.960 0.010 0.000 0.249 247 G C 0.061 174.828 174.900 -0.221 0.000 0.981 247 G CA 0.876 45.894 45.100 -0.137 0.000 0.665 247 G HN 1.166 nan 8.290 nan 0.000 0.528 248 H N -0.408 118.648 119.070 -0.024 0.000 2.517 248 H HA 0.628 5.191 4.556 0.012 0.000 0.346 248 H C 1.764 177.179 175.328 0.146 0.000 1.222 248 H CA 0.151 56.155 56.048 -0.072 0.000 1.314 248 H CB 1.189 30.899 29.762 -0.088 0.000 1.609 248 H HN 0.058 nan 8.280 nan 0.000 0.571 249 S N 0.432 116.315 115.700 0.306 0.000 2.374 249 S HA -0.192 4.284 4.470 0.010 0.000 0.227 249 S C 1.377 176.111 174.600 0.222 0.000 1.037 249 S CA 1.771 60.180 58.200 0.348 0.000 1.024 249 S CB -0.174 63.187 63.200 0.268 0.000 0.861 249 S HN 0.605 nan 8.310 nan 0.000 0.456 250 E N 1.279 121.581 120.200 0.170 0.000 2.435 250 E HA 0.166 4.522 4.350 0.010 0.000 0.195 250 E C 0.398 177.072 176.600 0.122 0.000 1.029 250 E CA -0.000 56.473 56.400 0.122 0.000 0.865 250 E CB 0.059 29.801 29.700 0.070 0.000 0.833 250 E HN 0.226 nan 8.360 nan 0.000 0.510 251 S N 0.481 116.269 115.700 0.148 0.000 2.580 251 S HA 0.450 4.926 4.470 0.010 0.000 0.274 251 S C 0.707 175.376 174.600 0.116 0.000 1.329 251 S CA -0.329 57.944 58.200 0.121 0.000 1.036 251 S CB 1.204 64.473 63.200 0.116 0.000 0.919 251 S HN 0.322 nan 8.310 nan 0.000 0.515 252 G N 0.239 109.093 108.800 0.090 0.000 2.570 252 G HA2 0.540 4.506 3.960 0.010 0.000 0.276 252 G HA3 0.540 4.506 3.960 0.010 0.000 0.276 252 G C 0.339 175.293 174.900 0.090 0.000 1.346 252 G CA -0.069 45.078 45.100 0.079 0.000 1.034 252 G HN 1.368 nan 8.290 nan 0.000 0.512 253 G N -1.506 107.356 108.800 0.104 0.000 2.895 253 G HA2 0.071 4.037 3.960 0.010 0.000 0.686 253 G HA3 0.071 4.037 3.960 0.010 0.000 0.686 253 G C -0.318 174.657 174.900 0.124 0.000 1.108 253 G CA 0.155 45.346 45.100 0.152 0.000 0.761 253 G HN 0.829 nan 8.290 nan 0.000 0.611 254 E N 0.754 121.024 120.200 0.116 0.000 2.384 254 E HA 0.316 4.672 4.350 0.010 0.000 0.266 254 E C 0.870 177.511 176.600 0.068 0.000 1.012 254 E CA -0.762 55.681 56.400 0.072 0.000 0.901 254 E CB 0.511 30.241 29.700 0.050 0.000 0.967 254 E HN 0.541 nan 8.360 nan 0.000 0.435 255 L N 6.997 128.234 121.223 0.024 0.000 2.369 255 L HA 0.256 4.602 4.340 0.010 0.000 0.279 255 L C -0.855 176.010 176.870 -0.009 0.000 1.108 255 L CA 0.329 55.152 54.840 -0.028 0.000 0.852 255 L CB -0.123 41.857 42.059 -0.132 0.000 1.169 255 L HN 0.632 nan 8.230 nan 0.000 0.452 256 I N 5.508 126.101 120.570 0.038 0.000 2.410 256 I HA 0.263 4.439 4.170 0.010 0.000 0.286 256 I C -0.151 176.025 176.117 0.099 0.000 1.009 256 I CA -0.456 60.889 61.300 0.073 0.000 1.111 256 I CB 1.681 39.747 38.000 0.110 0.000 1.262 256 I HN 0.519 nan 8.210 nan 0.000 0.443 257 E N 7.862 128.090 120.200 0.047 0.000 2.092 257 E HA 0.498 4.854 4.350 0.010 0.000 0.271 257 E C -0.799 175.845 176.600 0.074 0.000 0.919 257 E CA -0.736 55.690 56.400 0.043 0.000 0.760 257 E CB 1.285 30.977 29.700 -0.013 0.000 1.106 257 E HN 0.537 nan 8.360 nan 0.000 0.408 258 R N 1.655 122.236 120.500 0.135 0.000 2.626 258 R HA 0.334 4.680 4.340 0.010 0.000 0.274 258 R C -1.064 175.320 176.300 0.140 0.000 1.031 258 R CA -0.856 55.313 56.100 0.115 0.000 0.898 258 R CB 1.010 31.368 30.300 0.096 0.000 1.222 258 R HN 0.169 nan 8.270 nan 0.000 0.455 259 D N 1.440 121.891 120.400 0.084 0.000 2.772 259 D HA -0.190 4.455 4.640 0.010 0.000 0.233 259 D C 0.903 177.242 176.300 0.065 0.000 1.143 259 D CA 2.044 56.089 54.000 0.074 0.000 0.700 259 D CB -1.194 39.661 40.800 0.092 0.000 1.076 259 D HN 1.176 nan 8.370 nan 0.000 0.430 260 G N -0.791 108.036 108.800 0.045 0.000 2.184 260 G HA2 -0.365 3.601 3.960 0.010 0.000 0.264 260 G HA3 -0.365 3.601 3.960 0.010 0.000 0.264 260 G C 0.326 175.228 174.900 0.003 0.000 0.975 260 G CA 1.028 46.142 45.100 0.022 0.000 0.642 260 G HN 0.538 nan 8.290 nan 0.000 0.536 261 K N -0.411 119.992 120.400 0.005 0.000 2.350 261 K HA 0.679 5.005 4.320 0.010 0.000 0.241 261 K C -0.401 176.086 176.600 -0.189 0.000 0.994 261 K CA -0.935 55.283 56.287 -0.115 0.000 0.839 261 K CB 1.747 34.137 32.500 -0.183 0.000 1.244 261 K HN 0.073 nan 8.250 nan 0.000 0.443 262 K N 1.514 121.709 120.400 -0.341 0.000 2.292 262 K HA 0.423 4.749 4.320 0.010 0.000 0.257 262 K C -1.344 174.991 176.600 -0.442 0.000 0.940 262 K CA -0.642 55.489 56.287 -0.258 0.000 0.811 262 K CB 1.205 33.606 32.500 -0.165 0.000 1.120 262 K HN 0.410 nan 8.250 nan 0.000 0.428 263 Y N 0.400 120.725 120.300 0.042 0.000 2.605 263 Y HA 0.447 4.999 4.550 0.002 0.000 0.343 263 Y C -0.243 175.699 175.900 0.070 0.000 1.036 263 Y CA -1.160 56.984 58.100 0.075 0.000 1.065 263 Y CB 1.849 40.342 38.460 0.054 0.000 1.288 263 Y HN 0.132 nan 8.280 nan 0.000 0.481 264 K N 2.071 122.644 120.400 0.287 0.000 2.427 264 K HA 0.449 4.775 4.320 0.010 0.000 0.252 264 K C -1.224 175.505 176.600 0.215 0.000 0.931 264 K CA -0.756 55.657 56.287 0.211 0.000 0.793 264 K CB 2.632 35.252 32.500 0.199 0.000 1.211 264 K HN 0.595 nan 8.250 nan 0.000 0.426 265 L N 2.692 124.035 121.223 0.200 0.000 2.485 265 L HA 0.258 4.604 4.340 0.010 0.000 0.275 265 L C -0.027 177.028 176.870 0.309 0.000 1.207 265 L CA 0.222 55.207 54.840 0.242 0.000 0.855 265 L CB 0.027 42.235 42.059 0.248 0.000 1.114 265 L HN 0.537 nan 8.230 nan 0.000 0.485 266 F N 4.329 124.341 119.950 0.102 0.000 2.588 266 F HA 0.546 5.078 4.527 0.008 0.000 0.314 266 F C -1.181 174.646 175.800 0.044 0.000 1.134 266 F CA -0.748 57.226 58.000 -0.044 0.000 0.961 266 F CB 1.406 40.390 39.000 -0.026 0.000 1.239 266 F HN 0.387 nan 8.300 nan 0.000 0.448 267 Y N 2.847 122.824 120.300 -0.538 0.000 2.581 267 Y HA 0.772 5.327 4.550 0.009 0.000 0.337 267 Y C -0.314 175.296 175.900 -0.484 0.000 1.108 267 Y CA -1.641 56.193 58.100 -0.443 0.000 1.033 267 Y CB 0.698 39.040 38.460 -0.198 0.000 1.318 267 Y HN 0.773 nan 8.280 nan 0.000 0.459 268 G N 1.968 110.674 108.800 -0.156 0.000 2.483 268 G HA2 0.302 4.268 3.960 0.010 0.000 0.248 268 G HA3 0.302 4.268 3.960 0.010 0.000 0.248 268 G C 0.328 175.254 174.900 0.045 0.000 1.248 268 G CA -0.779 44.248 45.100 -0.122 0.000 0.838 268 G HN 0.704 nan 8.290 nan 0.000 0.566 269 M N 1.569 121.182 119.600 0.021 0.000 2.557 269 M HA -0.007 4.479 4.480 0.010 0.000 0.259 269 M C 2.131 178.483 176.300 0.086 0.000 1.086 269 M CA 0.782 56.139 55.300 0.095 0.000 1.096 269 M CB -0.466 32.178 32.600 0.072 0.000 1.424 269 M HN 0.638 nan 8.290 nan 0.000 0.488 270 S N -1.249 114.477 115.700 0.042 0.000 2.663 270 S HA 0.171 4.647 4.470 0.010 0.000 0.243 270 S C 0.536 175.139 174.600 0.006 0.000 1.009 270 S CA -0.431 57.784 58.200 0.024 0.000 0.988 270 S CB -0.228 62.977 63.200 0.007 0.000 0.896 270 S HN 0.361 nan 8.310 nan 0.000 0.502 271 S N 1.096 116.803 115.700 0.012 0.000 2.584 271 S HA 0.303 4.779 4.470 0.010 0.000 0.270 271 S C 1.030 175.598 174.600 -0.055 0.000 1.346 271 S CA -0.522 57.665 58.200 -0.022 0.000 1.018 271 S CB 0.539 63.731 63.200 -0.014 0.000 0.899 271 S HN 0.287 nan 8.310 nan 0.000 0.542 272 E N 0.712 120.867 120.200 -0.075 0.000 2.118 272 E HA -0.223 4.132 4.350 0.010 0.000 0.195 272 E C 1.741 178.243 176.600 -0.164 0.000 0.992 272 E CA 1.490 57.831 56.400 -0.098 0.000 0.804 272 E CB -0.419 29.228 29.700 -0.088 0.000 0.741 272 E HN 0.880 nan 8.360 nan 0.000 0.458 273 M N 0.541 120.001 119.600 -0.233 0.000 2.080 273 M HA -0.185 4.301 4.480 0.010 0.000 0.260 273 M C 2.218 178.213 176.300 -0.508 0.000 1.068 273 M CA 2.154 57.203 55.300 -0.417 0.000 1.109 273 M CB -0.094 32.152 32.600 -0.591 0.000 1.342 273 M HN 0.063 nan 8.290 nan 0.000 0.405 274 A N 0.639 123.222 122.820 -0.395 0.000 1.858 274 A HA -0.198 4.128 4.320 0.010 0.000 0.216 274 A C 2.131 179.662 177.584 -0.090 0.000 1.190 274 A CA 2.180 54.126 52.037 -0.152 0.000 0.617 274 A CB -0.827 18.270 19.000 0.162 0.000 0.827 274 A HN 0.680 nan 8.150 nan 0.000 0.443 275 M N -0.850 118.718 119.600 -0.053 0.000 2.080 275 M HA -0.187 4.299 4.480 0.010 0.000 0.260 275 M C 2.346 178.600 176.300 -0.076 0.000 1.068 275 M CA 2.088 57.376 55.300 -0.020 0.000 1.109 275 M CB -0.386 32.202 32.600 -0.020 0.000 1.342 275 M HN 0.457 nan 8.290 nan 0.000 0.405 276 K N 0.867 121.183 120.400 -0.140 0.000 2.032 276 K HA -0.230 4.096 4.320 0.010 0.000 0.209 276 K C 2.031 178.497 176.600 -0.225 0.000 1.048 276 K CA 1.648 57.841 56.287 -0.158 0.000 0.927 276 K CB -0.120 32.279 32.500 -0.170 0.000 0.712 276 K HN 0.175 nan 8.250 nan 0.000 0.441 277 K N -0.636 119.539 120.400 -0.376 0.000 2.063 277 K HA -0.150 4.176 4.320 0.010 0.000 0.208 277 K C 0.291 176.503 176.600 -0.647 0.000 1.048 277 K CA 1.338 57.257 56.287 -0.613 0.000 0.928 277 K CB -0.046 31.867 32.500 -0.979 0.000 0.713 277 K HN 0.093 nan 8.250 nan 0.000 0.442 288 S N 1.026 116.713 115.700 -0.022 0.000 2.526 288 S HA 0.702 5.178 4.470 0.010 0.000 0.293 288 S C -0.155 174.432 174.600 -0.021 0.000 1.092 288 S CA -0.255 57.932 58.200 -0.022 0.000 0.980 288 S CB 1.473 64.656 63.200 -0.028 0.000 1.048 288 S HN 0.623 nan 8.310 nan 0.000 0.483 289 E N 2.182 122.371 120.200 -0.019 0.000 2.812 289 E HA 0.296 4.652 4.350 0.010 0.000 0.211 289 E C 0.179 176.766 176.600 -0.022 0.000 0.986 289 E CA -0.359 56.029 56.400 -0.020 0.000 1.119 289 E CB 1.104 30.793 29.700 -0.018 0.000 1.046 289 E HN 0.682 nan 8.360 nan 0.000 0.474 290 G N 1.323 110.109 108.800 -0.024 0.000 2.672 290 G HA2 0.534 4.500 3.960 0.010 0.000 0.292 290 G HA3 0.534 4.500 3.960 0.010 0.000 0.292 290 G C -1.121 173.758 174.900 -0.034 0.000 1.375 290 G CA -0.673 44.408 45.100 -0.033 0.000 0.890 290 G HN 0.031 nan 8.290 nan 0.000 0.476 291 K N -1.227 119.147 120.400 -0.045 0.000 2.409 291 K HA 0.829 5.155 4.320 0.010 0.000 0.252 291 K C -1.125 175.456 176.600 -0.033 0.000 1.036 291 K CA -0.787 55.478 56.287 -0.037 0.000 0.871 291 K CB 2.018 34.501 32.500 -0.029 0.000 1.374 291 K HN 0.339 nan 8.250 nan 0.000 0.459 292 T N 1.090 115.636 114.554 -0.014 0.000 2.829 292 T HA 0.499 4.855 4.350 0.010 0.000 0.280 292 T C -0.689 174.027 174.700 0.028 0.000 0.999 292 T CA -0.695 61.419 62.100 0.024 0.000 0.983 292 T CB 1.342 70.210 68.868 0.000 0.000 0.968 292 T HN 0.544 nan 8.240 nan 0.000 0.446 293 V N 0.506 120.464 119.914 0.073 0.000 3.102 293 V HA 0.734 4.860 4.120 0.010 0.000 0.312 293 V C -0.978 175.192 176.094 0.125 0.000 1.135 293 V CA -1.156 61.199 62.300 0.091 0.000 1.022 293 V CB 2.239 34.141 31.823 0.131 0.000 1.056 293 V HN 0.827 nan 8.190 nan 0.000 0.436 294 E N 1.138 121.384 120.200 0.077 0.000 2.129 294 E HA 0.594 4.950 4.350 0.010 0.000 0.268 294 E C -1.325 175.389 176.600 0.190 0.000 0.900 294 E CA -0.656 55.801 56.400 0.095 0.000 0.755 294 E CB 2.256 31.902 29.700 -0.090 0.000 1.117 294 E HN 0.626 nan 8.360 nan 0.000 0.410 295 V N 5.152 125.212 119.914 0.244 0.000 2.439 295 V HA 0.229 4.355 4.120 0.010 0.000 0.282 295 V C -2.178 174.073 176.094 0.262 0.000 1.039 295 V CA -2.209 60.211 62.300 0.199 0.000 0.913 295 V CB 1.119 32.990 31.823 0.081 0.000 0.983 295 V HN 0.565 nan 8.190 nan 0.000 0.460 296 P HA 0.000 nan 4.420 nan 0.000 0.265 296 P C -0.437 176.863 177.300 -0.001 0.000 1.193 296 P CA -0.095 63.003 63.100 -0.003 0.000 0.765 296 P CB 0.177 31.855 31.700 -0.037 0.000 0.823 297 F N 4.096 123.945 119.950 -0.169 0.000 2.578 297 F HA 0.016 4.548 4.527 0.008 0.000 0.376 297 F C 1.192 176.911 175.800 -0.135 0.000 1.085 297 F CA 0.487 58.410 58.000 -0.129 0.000 1.260 297 F CB 0.487 39.425 39.000 -0.104 0.000 1.095 297 F HN 0.281 nan 8.300 nan 0.000 0.573 298 K N 4.373 124.293 120.400 -0.799 0.000 2.355 298 K HA 0.344 4.670 4.320 0.010 0.000 0.198 298 K C 1.024 177.207 176.600 -0.696 0.000 1.039 298 K CA 0.329 56.224 56.287 -0.654 0.000 1.075 298 K CB 0.122 32.180 32.500 -0.736 0.000 0.870 298 K HN 0.994 nan 8.250 nan 0.000 0.540 299 G N 2.204 110.160 108.800 -1.406 0.000 2.553 299 G HA2 -0.234 3.732 3.960 0.010 0.000 0.242 299 G HA3 -0.234 3.732 3.960 0.010 0.000 0.242 299 G C -1.145 173.639 174.900 -0.194 0.000 1.277 299 G CA -0.443 44.239 45.100 -0.697 0.000 0.910 299 G HN 0.224 nan 8.290 nan 0.000 0.576 300 D N 0.287 120.683 120.400 -0.006 0.000 2.383 300 D HA 0.298 4.944 4.640 0.010 0.000 0.252 300 D C 1.505 177.743 176.300 -0.103 0.000 1.166 300 D CA 0.222 54.204 54.000 -0.029 0.000 0.879 300 D CB 1.610 42.350 40.800 -0.100 0.000 1.164 300 D HN 0.494 nan 8.370 nan 0.000 0.462 301 V N 3.143 122.931 119.914 -0.210 0.000 2.568 301 V HA -0.245 3.881 4.120 0.010 0.000 0.253 301 V C 2.115 177.975 176.094 -0.389 0.000 1.072 301 V CA 2.046 63.999 62.300 -0.578 0.000 1.084 301 V CB -0.237 31.212 31.823 -0.623 0.000 0.676 301 V HN 0.627 nan 8.190 nan 0.000 0.469 302 E N -0.802 119.214 120.200 -0.306 0.000 2.070 302 E HA -0.306 4.050 4.350 0.010 0.000 0.197 302 E C 2.049 178.481 176.600 -0.280 0.000 1.004 302 E CA 1.929 58.171 56.400 -0.264 0.000 0.805 302 E CB -0.206 29.379 29.700 -0.191 0.000 0.744 302 E HN 0.812 nan 8.360 nan 0.000 0.451 303 H N -0.366 118.667 119.070 -0.063 0.000 2.387 303 H HA -0.047 4.515 4.556 0.010 0.000 0.299 303 H C 2.249 177.525 175.328 -0.087 0.000 1.090 303 H CA 1.716 57.733 56.048 -0.052 0.000 1.332 303 H CB -0.650 29.100 29.762 -0.019 0.000 1.386 303 H HN 0.210 nan 8.280 nan 0.000 0.516 304 T N 2.024 116.564 114.554 -0.024 0.000 2.777 304 T HA -0.067 4.289 4.350 0.010 0.000 0.266 304 T C 2.192 176.800 174.700 -0.153 0.000 1.040 304 T CA 0.775 62.842 62.100 -0.056 0.000 1.141 304 T CB -0.075 68.776 68.868 -0.028 0.000 0.868 304 T HN 0.118 nan 8.240 nan 0.000 0.444 305 I N 1.549 121.941 120.570 -0.297 0.000 2.208 305 I HA -0.118 4.058 4.170 0.010 0.000 0.245 305 I C 2.465 178.361 176.117 -0.368 0.000 1.097 305 I CA 1.432 62.480 61.300 -0.421 0.000 1.363 305 I CB -1.099 36.410 38.000 -0.818 0.000 1.051 305 I HN 0.240 nan 8.210 nan 0.000 0.413 306 R N 0.404 120.717 120.500 -0.312 0.000 2.081 306 R HA -0.203 4.143 4.340 0.010 0.000 0.235 306 R C 2.002 178.268 176.300 -0.056 0.000 1.131 306 R CA 1.753 57.774 56.100 -0.131 0.000 0.960 306 R CB -0.399 29.903 30.300 0.002 0.000 0.856 306 R HN 0.352 nan 8.270 nan 0.000 0.436 307 D N 0.546 120.921 120.400 -0.042 0.000 2.117 307 D HA -0.125 4.521 4.640 0.010 0.000 0.197 307 D C 1.736 178.025 176.300 -0.019 0.000 0.987 307 D CA 1.111 55.102 54.000 -0.015 0.000 0.829 307 D CB 0.070 40.868 40.800 -0.003 0.000 0.961 307 D HN 0.128 nan 8.370 nan 0.000 0.460 308 I N -0.076 120.469 120.570 -0.041 0.000 2.202 308 I HA -0.218 3.958 4.170 0.010 0.000 0.242 308 I C 2.244 178.361 176.117 0.001 0.000 1.091 308 I CA 0.697 61.984 61.300 -0.020 0.000 1.368 308 I CB -0.184 37.797 38.000 -0.033 0.000 1.058 308 I HN 0.114 nan 8.210 nan 0.000 0.410 309 L N 0.251 121.461 121.223 -0.023 0.000 2.093 309 L HA -0.080 4.266 4.340 0.010 0.000 0.208 309 L C 2.703 179.582 176.870 0.015 0.000 1.085 309 L CA 1.344 56.186 54.840 0.004 0.000 0.755 309 L CB -1.255 40.802 42.059 -0.004 0.000 0.904 309 L HN 0.312 nan 8.230 nan 0.000 0.435 310 G N 0.199 109.005 108.800 0.009 0.000 2.446 310 G HA2 -0.215 3.751 3.960 0.010 0.000 0.217 310 G HA3 -0.215 3.751 3.960 0.010 0.000 0.217 310 G C 1.602 176.518 174.900 0.028 0.000 1.168 310 G CA 0.821 45.931 45.100 0.017 0.000 0.771 310 G HN 0.470 nan 8.290 nan 0.000 0.551 311 G N 1.057 109.877 108.800 0.033 0.000 2.446 311 G HA2 -0.186 3.780 3.960 0.010 0.000 0.217 311 G HA3 -0.186 3.780 3.960 0.010 0.000 0.217 311 G C 1.791 176.733 174.900 0.069 0.000 1.168 311 G CA 0.937 46.068 45.100 0.052 0.000 0.771 311 G HN 0.450 nan 8.290 nan 0.000 0.551 312 I N 0.085 120.694 120.570 0.065 0.000 2.315 312 I HA -0.102 4.074 4.170 0.010 0.000 0.248 312 I C 2.995 179.141 176.117 0.047 0.000 1.117 312 I CA 0.674 62.021 61.300 0.078 0.000 1.404 312 I CB -0.197 37.863 38.000 0.100 0.000 1.071 312 I HN 0.064 nan 8.210 nan 0.000 0.419 313 R N 0.424 120.939 120.500 0.025 0.000 2.091 313 R HA -0.144 4.202 4.340 0.010 0.000 0.238 313 R C 2.494 178.794 176.300 0.001 0.000 1.136 313 R CA 1.826 57.927 56.100 0.002 0.000 0.959 313 R CB -0.469 29.828 30.300 -0.005 0.000 0.856 313 R HN 0.306 nan 8.270 nan 0.000 0.437 314 S N 0.020 115.732 115.700 0.019 0.000 2.368 314 S HA -0.105 4.371 4.470 0.010 0.000 0.224 314 S C 1.950 176.623 174.600 0.121 0.000 1.029 314 S CA 1.703 59.909 58.200 0.010 0.000 0.988 314 S CB -0.247 62.984 63.200 0.052 0.000 0.838 314 S HN 0.400 nan 8.310 nan 0.000 0.462 315 T N 1.733 116.390 114.554 0.171 0.000 2.635 315 T HA -0.186 4.170 4.350 0.010 0.000 0.267 315 T C 2.046 176.827 174.700 0.135 0.000 1.040 315 T CA 1.596 63.813 62.100 0.196 0.000 1.156 315 T CB -0.867 68.082 68.868 0.136 0.000 0.863 315 T HN 0.456 nan 8.240 nan 0.000 0.430 316 C N 1.575 120.912 119.300 0.063 0.000 2.413 316 C HA -0.103 4.363 4.460 0.010 0.000 0.276 316 C C 3.125 178.123 174.990 0.014 0.000 1.248 316 C CA 1.229 60.261 59.018 0.024 0.000 1.742 316 C CB -1.553 26.180 27.740 -0.012 0.000 2.017 316 C HN 0.622 nan 8.230 nan 0.000 0.481 317 T N -0.202 114.340 114.554 -0.020 0.000 2.708 317 T HA -0.178 4.178 4.350 0.010 0.000 0.266 317 T C 1.483 176.148 174.700 -0.058 0.000 1.037 317 T CA 1.664 63.716 62.100 -0.080 0.000 1.146 317 T CB -0.459 68.309 68.868 -0.167 0.000 0.865 317 T HN 0.537 nan 8.240 nan 0.000 0.435 318 Y N 1.118 121.417 120.300 -0.001 0.000 2.333 318 Y HA -0.047 4.509 4.550 0.010 0.000 0.290 318 Y C 2.418 178.315 175.900 -0.005 0.000 1.144 318 Y CA 0.492 58.592 58.100 0.000 0.000 1.228 318 Y CB -0.347 38.117 38.460 0.007 0.000 0.985 318 Y HN 0.204 nan 8.280 nan 0.000 0.542 319 V N -4.070 115.925 119.914 0.136 0.000 3.578 319 V HA 0.540 4.666 4.120 0.010 0.000 0.290 319 V C 1.400 177.512 176.094 0.030 0.000 1.376 319 V CA 0.563 62.903 62.300 0.066 0.000 1.083 319 V CB 0.017 31.860 31.823 0.033 0.000 0.911 319 V HN 0.361 nan 8.190 nan 0.000 0.433 320 G N 0.230 109.042 108.800 0.021 0.000 2.132 320 G HA2 -0.036 3.930 3.960 0.010 0.000 0.234 320 G HA3 -0.036 3.930 3.960 0.010 0.000 0.234 320 G C 0.261 175.155 174.900 -0.010 0.000 0.989 320 G CA 0.149 45.249 45.100 0.000 0.000 0.676 320 G HN 1.754 nan 8.290 nan 0.000 0.522 321 A N -0.036 122.778 122.820 -0.011 0.000 2.269 321 A HA 0.859 5.185 4.320 0.010 0.000 0.302 321 A C 1.361 178.926 177.584 -0.031 0.000 1.266 321 A CA 0.892 52.917 52.037 -0.022 0.000 0.894 321 A CB 0.885 19.872 19.000 -0.021 0.000 1.147 321 A HN 1.682 nan 8.150 nan 0.000 0.537 322 A N 3.190 125.989 122.820 -0.035 0.000 2.016 322 A HA 0.151 4.477 4.320 0.010 0.000 0.217 322 A C 1.005 178.559 177.584 -0.050 0.000 1.162 322 A CA 1.035 53.048 52.037 -0.040 0.000 0.662 322 A CB 0.030 19.008 19.000 -0.036 0.000 0.812 322 A HN 0.715 nan 8.150 nan 0.000 0.450 323 K N -1.580 118.785 120.400 -0.058 0.000 2.443 323 K HA 0.435 4.761 4.320 0.010 0.000 0.251 323 K C -0.009 176.534 176.600 -0.095 0.000 0.972 323 K CA -0.840 55.400 56.287 -0.079 0.000 0.833 323 K CB 1.703 34.154 32.500 -0.082 0.000 1.317 323 K HN -0.013 nan 8.250 nan 0.000 0.441 324 L N 2.566 123.707 121.223 -0.136 0.000 2.131 324 L HA -0.109 4.237 4.340 0.010 0.000 0.210 324 L C 2.166 178.948 176.870 -0.147 0.000 1.092 324 L CA 1.927 56.655 54.840 -0.186 0.000 0.759 324 L CB -0.391 41.482 42.059 -0.310 0.000 0.903 324 L HN 0.695 nan 8.230 nan 0.000 0.435 325 K N -0.357 119.967 120.400 -0.128 0.000 2.218 325 K HA -0.224 4.102 4.320 0.010 0.000 0.205 325 K C 1.654 178.229 176.600 -0.042 0.000 1.046 325 K CA 1.884 58.124 56.287 -0.079 0.000 0.933 325 K CB -0.038 32.408 32.500 -0.090 0.000 0.728 325 K HN 0.548 nan 8.250 nan 0.000 0.454 326 E N 0.160 120.332 120.200 -0.047 0.000 2.385 326 E HA -0.098 4.258 4.350 0.010 0.000 0.194 326 E C 1.697 178.286 176.600 -0.019 0.000 1.013 326 E CA 0.038 56.420 56.400 -0.029 0.000 0.866 326 E CB 0.090 29.771 29.700 -0.032 0.000 0.832 326 E HN 0.167 nan 8.360 nan 0.000 0.500 327 L N 1.476 122.687 121.223 -0.021 0.000 1.989 327 L HA -0.232 4.114 4.340 0.010 0.000 0.211 327 L C 2.294 179.168 176.870 0.006 0.000 1.071 327 L CA 2.290 57.128 54.840 -0.003 0.000 0.749 327 L CB -0.700 41.364 42.059 0.008 0.000 0.890 327 L HN 0.079 nan 8.230 nan 0.000 0.431 328 S N -0.786 114.937 115.700 0.038 0.000 2.368 328 S HA -0.284 4.192 4.470 0.010 0.000 0.225 328 S C 2.194 176.797 174.600 0.005 0.000 1.030 328 S CA 1.274 59.501 58.200 0.045 0.000 0.999 328 S CB -0.778 62.488 63.200 0.111 0.000 0.844 328 S HN 0.550 nan 8.310 nan 0.000 0.459 329 R N 1.383 121.887 120.500 0.007 0.000 2.120 329 R HA 0.101 4.447 4.340 0.010 0.000 0.234 329 R C 2.123 178.409 176.300 -0.023 0.000 1.123 329 R CA 0.986 57.084 56.100 -0.003 0.000 0.975 329 R CB -0.049 30.251 30.300 -0.000 0.000 0.866 329 R HN 0.386 nan 8.270 nan 0.000 0.446 330 R N -0.631 119.850 120.500 -0.031 0.000 2.317 330 R HA 0.096 4.442 4.340 0.010 0.000 0.208 330 R C -0.247 176.008 176.300 -0.075 0.000 0.914 330 R CA 0.181 56.258 56.100 -0.038 0.000 1.060 330 R CB 0.735 31.021 30.300 -0.023 0.000 1.015 330 R HN 0.011 nan 8.270 nan 0.000 0.498 331 T N 1.295 115.774 114.554 -0.125 0.000 2.749 331 T HA 0.166 4.522 4.350 0.010 0.000 0.295 331 T C -0.073 174.444 174.700 -0.304 0.000 0.936 331 T CA 0.241 62.179 62.100 -0.270 0.000 1.060 331 T CB 1.535 70.156 68.868 -0.410 0.000 0.904 331 T HN -0.069 nan 8.240 nan 0.000 0.500 332 T N 4.583 118.973 114.554 -0.273 0.000 2.791 332 T HA 0.464 4.820 4.350 0.010 0.000 0.288 332 T C -0.414 174.181 174.700 -0.176 0.000 0.999 332 T CA -0.512 61.476 62.100 -0.186 0.000 0.952 332 T CB 0.194 69.024 68.868 -0.063 0.000 0.938 332 T HN 0.281 nan 8.240 nan 0.000 0.444 333 F N 3.134 123.110 119.950 0.043 0.000 2.412 333 F HA 0.439 4.972 4.527 0.010 0.000 0.348 333 F C 0.529 176.347 175.800 0.030 0.000 1.102 333 F CA -1.428 56.597 58.000 0.042 0.000 1.196 333 F CB 0.600 39.631 39.000 0.052 0.000 1.144 333 F HN 0.286 nan 8.300 nan 0.000 0.541 334 I N 3.532 124.251 120.570 0.249 0.000 2.330 334 I HA 0.244 4.420 4.170 0.010 0.000 0.289 334 I C 0.144 176.328 176.117 0.111 0.000 1.001 334 I CA -0.919 60.462 61.300 0.136 0.000 1.193 334 I CB 1.035 39.085 38.000 0.085 0.000 1.345 334 I HN 0.432 nan 8.210 nan 0.000 0.461 335 R N 6.330 126.877 120.500 0.078 0.000 2.458 335 R HA 0.293 4.639 4.340 0.010 0.000 0.303 335 R C -0.766 175.550 176.300 0.027 0.000 1.013 335 R CA 0.043 56.166 56.100 0.038 0.000 1.026 335 R CB 0.116 30.432 30.300 0.027 0.000 0.948 335 R HN 0.513 nan 8.270 nan 0.000 0.417 336 V N 1.390 121.315 119.914 0.017 0.000 2.815 336 V HA 0.635 4.761 4.120 0.010 0.000 0.314 336 V C 0.127 176.223 176.094 0.004 0.000 1.064 336 V CA -0.805 61.503 62.300 0.013 0.000 0.952 336 V CB 1.898 33.731 31.823 0.017 0.000 1.020 336 V HN 0.786 nan 8.190 nan 0.000 0.439 337 T N 0.000 114.556 114.554 0.003 0.000 3.816 337 T HA 0.000 4.356 4.350 0.010 0.000 0.228 337 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 337 T CB 0.000 68.868 68.868 0.000 0.000 0.612 337 T HN 0.000 nan 8.240 nan 0.000 0.658