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 2c6q_1_B 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 AGGVAEYRAS 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 0.000 174.516 174.600 -0.140 0.000 1.055 9 S CA 0.000 58.111 58.200 -0.149 0.000 1.107 9 S CB 0.000 63.096 63.200 -0.173 0.000 0.593 10 L N 1.659 122.803 121.223 -0.130 0.000 2.325 10 L HA 0.606 4.950 4.340 0.005 0.000 0.279 10 L C 0.100 176.847 176.870 -0.204 0.000 1.054 10 L CA -0.622 54.128 54.840 -0.151 0.000 0.804 10 L CB 0.735 42.698 42.059 -0.160 0.000 1.200 10 L HN 0.350 nan 8.230 nan 0.000 0.436 11 D N 0.691 120.969 120.400 -0.202 0.000 2.385 11 D HA 0.212 4.855 4.640 0.005 0.000 0.254 11 D C 0.850 177.013 176.300 -0.228 0.000 1.053 11 D CA -0.453 53.377 54.000 -0.284 0.000 0.992 11 D CB 1.473 42.159 40.800 -0.190 0.000 1.145 11 D HN 0.221 nan 8.370 nan 0.000 0.523 12 F N 0.994 120.896 119.950 -0.081 0.000 2.120 12 F HA -0.206 4.323 4.527 0.004 0.000 0.300 12 F C 2.394 178.147 175.800 -0.078 0.000 1.095 12 F CA 1.258 59.205 58.000 -0.087 0.000 1.249 12 F CB -0.804 38.169 39.000 -0.045 0.000 0.995 12 F HN 0.408 nan 8.300 nan 0.000 0.480 13 K N -0.215 120.256 120.400 0.119 0.000 2.442 13 K HA -0.147 4.176 4.320 0.005 0.000 0.198 13 K C 0.699 177.306 176.600 0.012 0.000 1.044 13 K CA 1.788 58.109 56.287 0.057 0.000 0.948 13 K CB -0.408 32.113 32.500 0.036 0.000 0.762 13 K HN 0.184 nan 8.250 nan 0.000 0.472 14 D N 1.441 121.826 120.400 -0.025 0.000 2.340 14 D HA 0.014 4.658 4.640 0.005 0.000 0.220 14 D C 0.491 176.762 176.300 -0.048 0.000 1.039 14 D CA 0.449 54.422 54.000 -0.046 0.000 0.866 14 D CB 0.572 41.328 40.800 -0.075 0.000 0.913 14 D HN 0.267 nan 8.370 nan 0.000 0.523 15 V N -2.607 117.280 119.914 -0.045 0.000 3.159 15 V HA 0.643 4.767 4.120 0.005 0.000 0.308 15 V C -0.968 175.161 176.094 0.058 0.000 1.190 15 V CA -1.078 61.203 62.300 -0.031 0.000 1.037 15 V CB 2.666 34.344 31.823 -0.241 0.000 1.060 15 V HN -0.186 nan 8.190 nan 0.000 0.437 16 L N 1.308 122.613 121.223 0.138 0.000 2.350 16 L HA 0.650 4.993 4.340 0.005 0.000 0.260 16 L C -1.194 175.829 176.870 0.255 0.000 1.015 16 L CA -0.877 54.052 54.840 0.150 0.000 0.821 16 L CB 2.248 44.348 42.059 0.069 0.000 1.370 16 L HN 0.547 nan 8.230 nan 0.000 0.416 17 L N 1.797 123.129 121.223 0.181 0.000 2.326 17 L HA 0.413 4.756 4.340 0.005 0.000 0.278 17 L C 0.332 177.216 176.870 0.024 0.000 1.092 17 L CA 0.069 54.967 54.840 0.096 0.000 0.810 17 L CB 0.705 42.791 42.059 0.045 0.000 1.153 17 L HN 0.426 nan 8.230 nan 0.000 0.439 18 R N 4.787 125.293 120.500 0.010 0.000 2.267 18 R HA 0.301 4.644 4.340 0.005 0.000 0.319 18 R C -2.289 174.013 176.300 0.002 0.000 1.067 18 R CA -1.452 54.650 56.100 0.004 0.000 0.936 18 R CB 0.719 31.024 30.300 0.009 0.000 1.006 18 R HN 0.368 nan 8.270 nan 0.000 0.452 19 P HA 0.135 nan 4.420 nan 0.000 0.272 19 P C -1.254 176.078 177.300 0.054 0.000 1.240 19 P CA -0.032 63.104 63.100 0.060 0.000 0.791 19 P CB 0.858 32.617 31.700 0.098 0.000 0.978 20 K N 0.108 120.549 120.400 0.067 0.000 2.532 20 K HA 0.366 4.689 4.320 0.005 0.000 0.265 20 K C -0.246 176.379 176.600 0.041 0.000 0.948 20 K CA -1.034 55.277 56.287 0.041 0.000 0.842 20 K CB 2.399 34.913 32.500 0.023 0.000 1.392 20 K HN 0.344 nan 8.250 nan 0.000 0.436 21 R N 1.461 121.978 120.500 0.027 0.000 2.583 21 R HA 0.034 4.378 4.340 0.005 0.000 0.274 21 R C -0.412 175.895 176.300 0.012 0.000 0.998 21 R CA 0.728 56.840 56.100 0.020 0.000 1.081 21 R CB 0.316 30.623 30.300 0.013 0.000 0.940 21 R HN 0.818 nan 8.270 nan 0.000 0.413 22 S N 0.695 116.398 115.700 0.005 0.000 2.618 22 S HA 0.243 4.717 4.470 0.005 0.000 0.277 22 S C 0.288 174.881 174.600 -0.012 0.000 1.138 22 S CA -0.395 57.802 58.200 -0.005 0.000 0.844 22 S CB 1.889 65.084 63.200 -0.009 0.000 1.127 22 S HN 0.650 nan 8.310 nan 0.000 0.474 23 T N -0.673 113.872 114.554 -0.015 0.000 3.086 23 T HA 0.340 4.693 4.350 0.005 0.000 0.250 23 T C 0.520 175.206 174.700 -0.024 0.000 1.074 23 T CA -0.223 61.866 62.100 -0.017 0.000 0.988 23 T CB -0.689 68.170 68.868 -0.015 0.000 0.988 23 T HN 0.515 nan 8.240 nan 0.000 0.530 24 L N 2.201 123.407 121.223 -0.029 0.000 2.456 24 L HA 0.319 4.662 4.340 0.005 0.000 0.272 24 L C 1.558 178.401 176.870 -0.045 0.000 1.189 24 L CA -0.215 54.603 54.840 -0.037 0.000 0.846 24 L CB 0.741 42.774 42.059 -0.043 0.000 1.111 24 L HN 0.262 nan 8.230 nan 0.000 0.475 25 K N 0.316 120.690 120.400 -0.042 0.000 2.380 25 K HA 0.203 4.526 4.320 0.005 0.000 0.198 25 K C 0.287 176.857 176.600 -0.050 0.000 1.070 25 K CA -0.145 56.116 56.287 -0.044 0.000 1.040 25 K CB 0.826 33.307 32.500 -0.032 0.000 0.903 25 K HN 0.440 nan 8.250 nan 0.000 0.549 26 S N -0.241 115.429 115.700 -0.051 0.000 2.533 26 S HA 0.355 4.829 4.470 0.005 0.000 0.271 26 S C -0.017 174.552 174.600 -0.051 0.000 1.143 26 S CA -0.879 57.292 58.200 -0.050 0.000 0.891 26 S CB 1.621 64.800 63.200 -0.035 0.000 1.105 26 S HN 0.295 nan 8.310 nan 0.000 0.468 27 R N 1.479 121.946 120.500 -0.054 0.000 2.159 27 R HA -0.081 4.262 4.340 0.005 0.000 0.237 27 R C 2.282 178.567 176.300 -0.025 0.000 1.131 27 R CA 1.831 57.906 56.100 -0.043 0.000 0.982 27 R CB -0.398 29.880 30.300 -0.036 0.000 0.868 27 R HN 0.801 nan 8.270 nan 0.000 0.453 28 S N 0.694 116.382 115.700 -0.021 0.000 2.447 28 S HA -0.131 4.343 4.470 0.005 0.000 0.233 28 S C 1.514 176.103 174.600 -0.018 0.000 1.006 28 S CA 0.958 59.150 58.200 -0.013 0.000 0.957 28 S CB -0.053 63.140 63.200 -0.011 0.000 0.773 28 S HN 0.365 nan 8.310 nan 0.000 0.507 29 E N 0.848 121.033 120.200 -0.025 0.000 2.338 29 E HA 0.055 4.408 4.350 0.005 0.000 0.197 29 E C -0.173 176.409 176.600 -0.030 0.000 1.007 29 E CA 0.312 56.695 56.400 -0.027 0.000 0.849 29 E CB -0.094 29.588 29.700 -0.030 0.000 0.774 29 E HN 0.363 nan 8.360 nan 0.000 0.506 30 V N 2.374 122.270 119.914 -0.029 0.000 2.555 30 V HA -0.007 4.117 4.120 0.005 0.000 0.286 30 V C 0.078 176.150 176.094 -0.037 0.000 1.044 30 V CA -0.306 61.973 62.300 -0.034 0.000 1.026 30 V CB 1.070 32.874 31.823 -0.031 0.000 0.981 30 V HN 0.053 nan 8.190 nan 0.000 0.480 31 D N 4.324 124.694 120.400 -0.049 0.000 2.347 31 D HA 0.247 4.890 4.640 0.005 0.000 0.235 31 D C 0.572 176.824 176.300 -0.080 0.000 1.149 31 D CA -0.066 53.898 54.000 -0.059 0.000 0.850 31 D CB 1.217 41.977 40.800 -0.066 0.000 1.061 31 D HN 0.448 nan 8.370 nan 0.000 0.487 32 L N 2.815 123.994 121.223 -0.072 0.000 2.592 32 L HA 0.086 4.429 4.340 0.005 0.000 0.227 32 L C 1.192 177.986 176.870 -0.126 0.000 1.127 32 L CA 0.017 54.795 54.840 -0.104 0.000 0.884 32 L CB -0.244 41.779 42.059 -0.060 0.000 1.065 32 L HN 0.404 nan 8.230 nan 0.000 0.457 33 T N -1.414 113.071 114.554 -0.114 0.000 2.899 33 T HA 0.405 4.759 4.350 0.005 0.000 0.295 33 T C 0.273 174.844 174.700 -0.215 0.000 1.033 33 T CA -0.699 61.316 62.100 -0.141 0.000 1.084 33 T CB 1.699 70.492 68.868 -0.126 0.000 0.979 33 T HN -0.013 nan 8.240 nan 0.000 0.532 34 R N 1.013 121.344 120.500 -0.281 0.000 2.807 34 R HA 0.628 4.971 4.340 0.005 0.000 0.276 34 R C -0.883 175.115 176.300 -0.503 0.000 0.979 34 R CA -0.832 54.984 56.100 -0.473 0.000 0.928 34 R CB 2.304 32.102 30.300 -0.837 0.000 1.191 34 R HN 0.763 nan 8.270 nan 0.000 0.471 35 S N 1.766 117.163 115.700 -0.505 0.000 2.473 35 S HA 0.706 5.180 4.470 0.005 0.000 0.307 35 S C -1.053 173.331 174.600 -0.360 0.000 1.094 35 S CA -0.486 57.511 58.200 -0.339 0.000 1.070 35 S CB 0.694 63.788 63.200 -0.176 0.000 1.019 35 S HN 0.276 nan 8.310 nan 0.000 0.480 36 F N 0.847 120.777 119.950 -0.033 0.000 2.563 36 F HA 0.571 5.101 4.527 0.005 0.000 0.316 36 F C 0.476 176.007 175.800 -0.449 0.000 1.076 36 F CA -1.016 56.827 58.000 -0.263 0.000 0.921 36 F CB 2.014 40.646 39.000 -0.614 0.000 1.209 36 F HN 0.336 nan 8.300 nan 0.000 0.462 37 S N 2.071 117.700 115.700 -0.119 0.000 2.498 37 S HA 0.625 5.099 4.470 0.005 0.000 0.317 37 S C -1.087 173.465 174.600 -0.079 0.000 1.090 37 S CA -0.445 57.659 58.200 -0.160 0.000 1.089 37 S CB 0.251 63.461 63.200 0.017 0.000 0.997 37 S HN 0.273 nan 8.310 nan 0.000 0.470 38 F N 2.389 122.444 119.950 0.175 0.000 2.384 38 F HA 0.453 4.983 4.527 0.005 0.000 0.338 38 F C 1.768 177.658 175.800 0.150 0.000 1.103 38 F CA -0.969 57.127 58.000 0.160 0.000 1.157 38 F CB 0.611 39.662 39.000 0.085 0.000 1.167 38 F HN 0.568 nan 8.300 nan 0.000 0.529 39 R N 1.286 122.002 120.500 0.361 0.000 2.091 39 R HA -0.162 4.181 4.340 0.005 0.000 0.238 39 R C 1.176 177.569 176.300 0.154 0.000 1.136 39 R CA 1.864 58.089 56.100 0.209 0.000 0.959 39 R CB 0.039 30.439 30.300 0.168 0.000 0.856 39 R HN 0.630 nan 8.270 nan 0.000 0.437 40 N N -0.815 117.976 118.700 0.152 0.000 2.499 40 N HA -0.062 4.682 4.740 0.005 0.000 0.182 40 N C 1.719 177.284 175.510 0.092 0.000 1.034 40 N CA 1.287 54.393 53.050 0.094 0.000 0.882 40 N CB 0.003 38.527 38.487 0.061 0.000 1.125 40 N HN 0.217 nan 8.380 nan 0.000 0.436 41 S N 0.922 116.689 115.700 0.111 0.000 2.428 41 S HA -0.013 4.460 4.470 0.005 0.000 0.230 41 S C 0.653 175.318 174.600 0.109 0.000 1.014 41 S CA 0.762 59.018 58.200 0.093 0.000 0.957 41 S CB 0.034 63.273 63.200 0.065 0.000 0.784 41 S HN 0.076 nan 8.310 nan 0.000 0.499 42 K N -0.557 119.936 120.400 0.155 0.000 3.500 42 K HA -0.109 4.214 4.320 0.005 0.000 0.313 42 K C -0.400 176.279 176.600 0.133 0.000 1.338 42 K CA 1.138 57.503 56.287 0.129 0.000 0.963 42 K CB -2.043 30.506 32.500 0.082 0.000 1.267 42 K HN 0.557 nan 8.250 nan 0.000 0.448 43 Q N 0.527 120.446 119.800 0.198 0.000 2.249 43 Q HA 0.443 4.786 4.340 0.005 0.000 0.226 43 Q C 0.894 177.016 176.000 0.204 0.000 0.983 43 Q CA 0.162 56.077 55.803 0.187 0.000 0.930 43 Q CB 0.971 29.808 28.738 0.166 0.000 1.193 43 Q HN 0.386 nan 8.270 nan 0.000 0.508 44 T N -2.313 112.348 114.554 0.179 0.000 2.924 44 T HA 0.646 4.999 4.350 0.005 0.000 0.291 44 T C -1.211 173.684 174.700 0.324 0.000 1.045 44 T CA -0.728 61.442 62.100 0.116 0.000 1.015 44 T CB 1.297 70.205 68.868 0.067 0.000 1.103 44 T HN 0.507 nan 8.240 nan 0.000 0.496 45 Y N 0.489 120.866 120.300 0.128 0.000 2.477 45 Y HA 0.665 5.219 4.550 0.005 0.000 0.347 45 Y C -0.935 175.049 175.900 0.140 0.000 0.981 45 Y CA -0.664 57.636 58.100 0.333 0.000 1.033 45 Y CB 2.305 41.110 38.460 0.576 0.000 1.245 45 Y HN 0.895 nan 8.280 nan 0.000 0.455 46 S N 3.815 119.203 115.700 -0.521 0.000 2.733 46 S HA 0.869 5.342 4.470 0.005 0.000 0.294 46 S C -0.682 173.450 174.600 -0.780 0.000 1.149 46 S CA 0.290 58.147 58.200 -0.571 0.000 1.034 46 S CB 0.698 63.776 63.200 -0.203 0.000 1.015 46 S HN 1.451 nan 8.310 nan 0.000 0.486 47 G N 1.744 110.031 108.800 -0.855 0.000 2.320 47 G HA2 0.378 4.341 3.960 0.005 0.000 0.296 47 G HA3 0.378 4.341 3.960 0.005 0.000 0.296 47 G C -1.803 173.037 174.900 -0.101 0.000 1.306 47 G CA -0.461 44.385 45.100 -0.424 0.000 0.836 47 G HN 0.758 nan 8.290 nan 0.000 0.517 48 V N 2.407 122.350 119.914 0.047 0.000 2.368 48 V HA 0.391 4.515 4.120 0.005 0.000 0.266 48 V C -1.534 174.708 176.094 0.247 0.000 1.045 48 V CA -1.010 61.353 62.300 0.104 0.000 0.899 48 V CB 1.495 33.384 31.823 0.110 0.000 1.006 48 V HN 0.555 nan 8.190 nan 0.000 0.470 49 P HA 0.293 nan 4.420 nan 0.000 0.220 49 P C -0.332 177.279 177.300 0.518 0.000 1.778 49 P CA 0.115 63.422 63.100 0.346 0.000 0.912 49 P CB -0.031 31.610 31.700 -0.098 0.000 1.861 50 I N 1.330 122.150 120.570 0.416 0.000 2.377 50 I HA 0.400 4.573 4.170 0.005 0.000 0.293 50 I C 0.496 176.778 176.117 0.276 0.000 0.987 50 I CA -1.060 60.431 61.300 0.320 0.000 1.185 50 I CB 1.878 40.023 38.000 0.241 0.000 1.341 50 I HN -0.115 nan 8.210 nan 0.000 0.455 51 I N 5.237 125.927 120.570 0.200 0.000 2.406 51 I HA 0.453 4.626 4.170 0.005 0.000 0.290 51 I C 0.381 176.577 176.117 0.130 0.000 0.999 51 I CA -0.748 60.661 61.300 0.183 0.000 1.124 51 I CB 1.924 39.951 38.000 0.046 0.000 1.289 51 I HN 0.587 nan 8.210 nan 0.000 0.441 52 A N 5.079 127.984 122.820 0.141 0.000 2.491 52 A HA 0.585 4.909 4.320 0.005 0.000 0.261 52 A C 0.656 178.294 177.584 0.091 0.000 1.101 52 A CA -0.277 51.814 52.037 0.091 0.000 0.772 52 A CB 0.071 19.114 19.000 0.072 0.000 1.043 52 A HN 0.870 nan 8.150 nan 0.000 0.501 53 A N 3.350 126.215 122.820 0.073 0.000 2.531 53 A HA 0.236 4.560 4.320 0.005 0.000 0.236 53 A C 1.086 178.718 177.584 0.080 0.000 1.062 53 A CA 0.085 52.167 52.037 0.074 0.000 0.760 53 A CB 0.008 19.058 19.000 0.084 0.000 0.995 53 A HN 1.039 nan 8.150 nan 0.000 0.501 54 N N 2.678 121.423 118.700 0.075 0.000 2.482 54 N HA -0.002 4.741 4.740 0.005 0.000 0.220 54 N C -0.238 175.324 175.510 0.088 0.000 1.255 54 N CA 0.250 53.350 53.050 0.084 0.000 0.850 54 N CB -0.384 38.148 38.487 0.075 0.000 1.127 54 N HN 0.668 nan 8.380 nan 0.000 0.475 55 M N 0.836 120.482 119.600 0.077 0.000 2.255 55 M HA 0.032 4.516 4.480 0.005 0.000 0.336 55 M C 1.229 177.527 176.300 -0.005 0.000 1.135 55 M CA -0.600 54.721 55.300 0.035 0.000 1.145 55 M CB 0.880 33.513 32.600 0.055 0.000 1.473 55 M HN -0.000 nan 8.290 nan 0.000 0.462 56 D N 0.009 120.320 120.400 -0.149 0.000 2.263 56 D HA -0.156 4.487 4.640 0.005 0.000 0.208 56 D C 1.365 177.511 176.300 -0.257 0.000 0.971 56 D CA 1.807 55.544 54.000 -0.439 0.000 0.867 56 D CB -0.606 39.923 40.800 -0.451 0.000 0.929 56 D HN 0.762 nan 8.370 nan 0.000 0.492 57 T N -3.281 111.188 114.554 -0.142 0.000 3.086 57 T HA 0.273 4.627 4.350 0.005 0.000 0.250 57 T C 1.613 176.337 174.700 0.039 0.000 1.074 57 T CA 0.097 62.174 62.100 -0.038 0.000 0.988 57 T CB 0.373 69.227 68.868 -0.022 0.000 0.988 57 T HN 0.078 nan 8.240 nan 0.000 0.530 58 V N 0.378 120.326 119.914 0.057 0.000 3.029 58 V HA 0.430 4.553 4.120 0.005 0.000 0.230 58 V C 2.003 178.131 176.094 0.057 0.000 1.254 58 V CA 0.423 62.755 62.300 0.053 0.000 1.276 58 V CB -0.417 31.444 31.823 0.063 0.000 1.080 58 V HN 0.494 nan 8.190 nan 0.000 0.495 59 G N 3.108 111.955 108.800 0.079 0.000 3.197 59 G HA2 0.322 4.285 3.960 0.005 0.000 0.257 59 G HA3 0.322 4.285 3.960 0.005 0.000 0.257 59 G C 0.433 175.318 174.900 -0.024 0.000 0.835 59 G CA 0.669 45.793 45.100 0.039 0.000 2.001 59 G HN 0.518 nan 8.290 nan 0.000 0.625 60 T N -2.669 111.877 114.554 -0.013 0.000 2.944 60 T HA 0.467 4.820 4.350 0.005 0.000 0.284 60 T C 1.064 175.641 174.700 -0.204 0.000 1.010 60 T CA -0.762 61.309 62.100 -0.049 0.000 1.025 60 T CB 1.122 70.047 68.868 0.096 0.000 1.079 60 T HN -0.034 nan 8.240 nan 0.000 0.516 61 F N 0.786 120.580 119.950 -0.261 0.000 2.171 61 F HA 0.057 4.587 4.527 0.006 0.000 0.300 61 F C 2.399 178.083 175.800 -0.192 0.000 1.090 61 F CA 1.141 58.772 58.000 -0.615 0.000 1.293 61 F CB -1.166 37.299 39.000 -0.891 0.000 1.013 61 F HN 0.602 nan 8.300 nan 0.000 0.486 62 E N -0.514 119.764 120.200 0.130 0.000 2.077 62 E HA -0.239 4.115 4.350 0.005 0.000 0.193 62 E C 2.108 178.764 176.600 0.094 0.000 0.989 62 E CA 1.286 57.764 56.400 0.129 0.000 0.800 62 E CB -0.515 29.260 29.700 0.126 0.000 0.746 62 E HN 0.253 nan 8.360 nan 0.000 0.452 63 M N 0.693 120.328 119.600 0.059 0.000 2.080 63 M HA -0.107 4.376 4.480 0.005 0.000 0.260 63 M C 2.062 178.393 176.300 0.052 0.000 1.068 63 M CA 1.930 57.251 55.300 0.035 0.000 1.109 63 M CB -0.590 32.020 32.600 0.016 0.000 1.342 63 M HN 0.117 nan 8.290 nan 0.000 0.405 64 A N -0.166 122.679 122.820 0.042 0.000 1.908 64 A HA -0.250 4.073 4.320 0.005 0.000 0.218 64 A C 2.167 179.847 177.584 0.161 0.000 1.181 64 A CA 2.275 54.358 52.037 0.077 0.000 0.627 64 A CB -0.783 18.221 19.000 0.008 0.000 0.818 64 A HN 0.625 nan 8.150 nan 0.000 0.445 65 K N -0.644 119.879 120.400 0.205 0.000 2.097 65 K HA -0.067 4.256 4.320 0.005 0.000 0.206 65 K C 1.822 178.500 176.600 0.129 0.000 1.049 65 K CA 1.424 57.825 56.287 0.190 0.000 0.933 65 K CB -0.289 32.325 32.500 0.189 0.000 0.717 65 K HN 0.338 nan 8.250 nan 0.000 0.442 66 V N 0.941 120.929 119.914 0.124 0.000 2.346 66 V HA -0.175 3.948 4.120 0.005 0.000 0.244 66 V C 2.012 178.251 176.094 0.241 0.000 1.037 66 V CA 1.209 63.599 62.300 0.149 0.000 1.029 66 V CB -0.297 31.589 31.823 0.104 0.000 0.663 66 V HN 0.153 nan 8.190 nan 0.000 0.454 67 L N -0.331 121.000 121.223 0.180 0.000 2.127 67 L HA -0.198 4.145 4.340 0.005 0.000 0.211 67 L C 2.447 179.468 176.870 0.251 0.000 1.089 67 L CA 1.830 56.795 54.840 0.209 0.000 0.757 67 L CB -1.094 41.041 42.059 0.126 0.000 0.899 67 L HN 0.371 nan 8.230 nan 0.000 0.434 68 C N -0.862 118.549 119.300 0.185 0.000 2.432 68 C HA -0.132 4.332 4.460 0.005 0.000 0.280 68 C C 2.584 177.636 174.990 0.103 0.000 1.353 68 C CA 0.356 59.464 59.018 0.150 0.000 1.766 68 C CB -0.859 26.944 27.740 0.105 0.000 1.924 68 C HN 0.481 nan 8.230 nan 0.000 0.509 69 K N 0.005 120.447 120.400 0.070 0.000 2.211 69 K HA -0.064 4.260 4.320 0.005 0.000 0.203 69 K C 0.964 177.419 176.600 -0.242 0.000 1.050 69 K CA 1.281 57.498 56.287 -0.117 0.000 0.945 69 K CB -0.168 32.190 32.500 -0.236 0.000 0.732 69 K HN 0.494 nan 8.250 nan 0.000 0.451 70 F N 0.421 120.391 119.950 0.033 0.000 2.664 70 F HA 0.131 4.662 4.527 0.007 0.000 0.303 70 F C 0.490 176.326 175.800 0.060 0.000 1.092 70 F CA -0.188 57.833 58.000 0.035 0.000 1.305 70 F CB 0.418 39.435 39.000 0.029 0.000 1.054 70 F HN -0.193 nan 8.300 nan 0.000 0.565 71 S N 0.287 116.122 115.700 0.226 0.000 3.490 71 S HA -0.190 4.284 4.470 0.005 0.000 0.301 71 S C 0.125 174.875 174.600 0.250 0.000 1.233 71 S CA 0.030 58.371 58.200 0.236 0.000 0.914 71 S CB -1.962 61.331 63.200 0.155 0.000 1.047 71 S HN 0.142 nan 8.310 nan 0.000 0.602 72 L N -0.080 121.304 121.223 0.268 0.000 2.448 72 L HA 0.791 5.134 4.340 0.005 0.000 0.258 72 L C 0.174 177.221 176.870 0.294 0.000 1.104 72 L CA 0.022 55.017 54.840 0.258 0.000 0.800 72 L CB 0.357 42.536 42.059 0.200 0.000 1.241 72 L HN 0.306 nan 8.230 nan 0.000 0.472 73 F N -0.847 119.193 119.950 0.151 0.000 2.492 73 F HA 0.584 5.114 4.527 0.005 0.000 0.327 73 F C -0.333 175.522 175.800 0.092 0.000 1.079 73 F CA -0.261 57.820 58.000 0.136 0.000 0.967 73 F CB 1.793 40.840 39.000 0.079 0.000 1.169 73 F HN 0.300 nan 8.300 nan 0.000 0.472 74 T N 4.089 118.683 114.554 0.068 0.000 2.840 74 T HA 0.596 4.949 4.350 0.005 0.000 0.287 74 T C -0.802 174.005 174.700 0.178 0.000 0.991 74 T CA -0.552 61.620 62.100 0.120 0.000 0.964 74 T CB 1.350 70.222 68.868 0.007 0.000 0.954 74 T HN 0.707 nan 8.240 nan 0.000 0.438 75 A N 3.713 126.674 122.820 0.235 0.000 2.316 75 A HA 0.611 4.934 4.320 0.005 0.000 0.311 75 A C 0.376 178.023 177.584 0.106 0.000 1.339 75 A CA -0.521 51.637 52.037 0.203 0.000 0.960 75 A CB -0.152 18.939 19.000 0.152 0.000 1.152 75 A HN 0.732 nan 8.150 nan 0.000 0.547 76 V N 4.040 124.008 119.914 0.091 0.000 2.715 76 V HA 0.137 4.260 4.120 0.005 0.000 0.299 76 V C 0.898 176.989 176.094 -0.005 0.000 1.054 76 V CA -0.243 62.026 62.300 -0.052 0.000 1.077 76 V CB 0.163 31.910 31.823 -0.127 0.000 0.972 76 V HN 1.076 nan 8.190 nan 0.000 0.484 77 H N 2.939 121.967 119.070 -0.069 0.000 2.745 77 H HA 0.247 4.806 4.556 0.006 0.000 0.373 77 H C 0.724 175.979 175.328 -0.122 0.000 1.226 77 H CA -0.520 55.465 56.048 -0.106 0.000 1.435 77 H CB 0.302 29.972 29.762 -0.153 0.000 1.461 77 H HN 0.637 nan 8.280 nan 0.000 0.616 78 K N 0.564 120.929 120.400 -0.057 0.000 2.520 78 K HA 0.072 4.395 4.320 0.005 0.000 0.205 78 K C -0.372 175.984 176.600 -0.407 0.000 1.035 78 K CA -0.121 56.027 56.287 -0.231 0.000 1.188 78 K CB 0.048 32.359 32.500 -0.314 0.000 0.894 78 K HN 0.655 nan 8.250 nan 0.000 0.497 79 H N 0.141 119.308 119.070 0.163 0.000 2.512 79 H HA 0.155 4.714 4.556 0.006 0.000 0.276 79 H C -0.847 174.550 175.328 0.114 0.000 1.126 79 H CA -0.426 55.639 56.048 0.028 0.000 1.060 79 H CB -0.089 29.507 29.762 -0.277 0.000 1.646 79 H HN 0.118 nan 8.280 nan 0.000 0.571 80 Y N 1.624 122.068 120.300 0.241 0.000 2.387 80 Y HA 0.200 4.753 4.550 0.006 0.000 0.330 80 Y C 1.148 177.227 175.900 0.297 0.000 1.133 80 Y CA -0.995 57.226 58.100 0.202 0.000 1.152 80 Y CB 1.254 39.691 38.460 -0.038 0.000 1.215 80 Y HN 0.031 nan 8.280 nan 0.000 0.466 81 S N 1.713 117.695 115.700 0.471 0.000 2.655 81 S HA 0.161 4.634 4.470 0.005 0.000 0.265 81 S C 0.918 175.763 174.600 0.409 0.000 1.240 81 S CA -0.681 57.730 58.200 0.352 0.000 0.986 81 S CB 0.752 64.107 63.200 0.259 0.000 0.985 81 S HN 0.699 nan 8.310 nan 0.000 0.562 82 L N 1.530 122.915 121.223 0.270 0.000 2.046 82 L HA 0.005 4.348 4.340 0.005 0.000 0.208 82 L C 2.303 179.319 176.870 0.242 0.000 1.077 82 L CA 1.615 56.591 54.840 0.227 0.000 0.747 82 L CB -0.983 41.142 42.059 0.110 0.000 0.896 82 L HN 0.679 nan 8.230 nan 0.000 0.432 83 V N -0.373 119.657 119.914 0.193 0.000 2.343 83 V HA -0.321 3.803 4.120 0.005 0.000 0.247 83 V C 2.579 178.763 176.094 0.151 0.000 1.051 83 V CA 2.021 64.409 62.300 0.148 0.000 1.036 83 V CB -0.578 31.316 31.823 0.119 0.000 0.654 83 V HN 0.577 nan 8.190 nan 0.000 0.451 84 Q N -1.735 118.185 119.800 0.200 0.000 2.084 84 Q HA -0.242 4.101 4.340 0.005 0.000 0.202 84 Q C 2.111 178.125 176.000 0.025 0.000 0.978 84 Q CA 2.120 58.004 55.803 0.136 0.000 0.844 84 Q CB -0.238 28.643 28.738 0.239 0.000 0.898 84 Q HN 0.729 nan 8.270 nan 0.000 0.426 85 W N 1.396 122.737 121.300 0.068 0.000 2.358 85 W HA -0.164 4.500 4.660 0.006 0.000 0.303 85 W C 2.307 178.785 176.519 -0.068 0.000 1.208 85 W CA 1.171 58.522 57.345 0.010 0.000 1.274 85 W CB -0.038 29.497 29.460 0.125 0.000 1.138 85 W HN 0.196 nan 8.180 nan 0.000 0.515 86 Q N -0.194 119.740 119.800 0.222 0.000 2.124 86 Q HA -0.265 4.078 4.340 0.005 0.000 0.202 86 Q C 1.992 177.994 176.000 0.004 0.000 0.977 86 Q CA 1.874 57.737 55.803 0.101 0.000 0.850 86 Q CB -0.387 28.399 28.738 0.080 0.000 0.901 86 Q HN 0.420 nan 8.270 nan 0.000 0.429 87 E N 0.367 120.553 120.200 -0.024 0.000 2.051 87 E HA -0.220 4.133 4.350 0.005 0.000 0.192 87 E C 1.659 178.155 176.600 -0.174 0.000 0.991 87 E CA 1.008 57.360 56.400 -0.080 0.000 0.799 87 E CB -0.188 29.479 29.700 -0.056 0.000 0.748 87 E HN 0.314 nan 8.360 nan 0.000 0.449 88 F N 1.012 120.672 119.950 -0.483 0.000 2.095 88 F HA -0.130 4.400 4.527 0.006 0.000 0.298 88 F C 2.052 177.624 175.800 -0.379 0.000 1.104 88 F CA 1.787 59.387 58.000 -0.667 0.000 1.232 88 F CB -0.633 37.422 39.000 -1.575 0.000 0.987 88 F HN 0.135 nan 8.300 nan 0.000 0.475 89 A N -0.009 122.652 122.820 -0.266 0.000 1.969 89 A HA 0.024 4.347 4.320 0.005 0.000 0.218 89 A C 2.447 179.892 177.584 -0.231 0.000 1.169 89 A CA 1.420 53.334 52.037 -0.206 0.000 0.635 89 A CB -1.726 17.297 19.000 0.040 0.000 0.810 89 A HN 0.503 nan 8.150 nan 0.000 0.445 90 G N -1.161 107.530 108.800 -0.182 0.000 2.421 90 G HA2 -0.142 3.821 3.960 0.005 0.000 0.217 90 G HA3 -0.142 3.821 3.960 0.005 0.000 0.217 90 G C 1.541 176.329 174.900 -0.187 0.000 1.143 90 G CA 0.800 45.812 45.100 -0.146 0.000 0.784 90 G HN 0.601 nan 8.290 nan 0.000 0.541 91 Q N -0.172 119.470 119.800 -0.265 0.000 2.398 91 Q HA 0.093 4.436 4.340 0.005 0.000 0.204 91 Q C 0.236 176.037 176.000 -0.331 0.000 0.932 91 Q CA 0.292 55.940 55.803 -0.259 0.000 0.916 91 Q CB 0.371 28.969 28.738 -0.233 0.000 1.024 91 Q HN 0.387 nan 8.270 nan 0.000 0.504 92 N N 0.585 118.984 118.700 -0.502 0.000 2.646 92 N HA 0.126 4.870 4.740 0.005 0.000 0.303 92 N C -2.281 172.992 175.510 -0.395 0.000 1.921 92 N CA -0.807 51.929 53.050 -0.522 0.000 0.872 92 N CB 1.193 39.124 38.487 -0.927 0.000 1.327 92 N HN 0.076 nan 8.380 nan 0.000 0.492 93 P HA -0.132 nan 4.420 nan 0.000 0.217 93 P C 0.576 177.803 177.300 -0.122 0.000 1.148 93 P CA 1.298 64.301 63.100 -0.161 0.000 0.828 93 P CB 0.462 32.091 31.700 -0.118 0.000 0.783 94 D N -1.170 119.157 120.400 -0.122 0.000 2.347 94 D HA -0.008 4.635 4.640 0.005 0.000 0.213 94 D C 1.207 177.460 176.300 -0.079 0.000 0.985 94 D CA 0.497 54.443 54.000 -0.091 0.000 0.879 94 D CB -0.180 40.571 40.800 -0.082 0.000 0.919 94 D HN 0.206 nan 8.370 nan 0.000 0.526 95 C N 0.515 119.766 119.300 -0.082 0.000 2.626 95 C HA 0.192 4.656 4.460 0.005 0.000 0.266 95 C C 2.404 177.427 174.990 0.056 0.000 1.317 95 C CA -0.281 58.736 59.018 -0.003 0.000 1.716 95 C CB -1.229 26.543 27.740 0.053 0.000 1.819 95 C HN 0.312 nan 8.230 nan 0.000 0.578 96 L N 1.306 122.546 121.223 0.028 0.000 2.492 96 L HA -0.024 4.320 4.340 0.005 0.000 0.223 96 L C 2.647 179.554 176.870 0.062 0.000 1.132 96 L CA 1.010 55.910 54.840 0.100 0.000 0.850 96 L CB -0.526 41.588 42.059 0.092 0.000 0.966 96 L HN 0.512 nan 8.230 nan 0.000 0.454 97 E N 0.361 120.540 120.200 -0.034 0.000 2.158 97 E HA -0.173 4.180 4.350 0.005 0.000 0.191 97 E C 0.617 177.179 176.600 -0.064 0.000 0.982 97 E CA 0.932 57.296 56.400 -0.059 0.000 0.823 97 E CB -0.045 29.537 29.700 -0.197 0.000 0.766 97 E HN 0.594 nan 8.360 nan 0.000 0.468 98 H N 0.465 119.472 119.070 -0.105 0.000 2.476 98 H HA 0.380 4.940 4.556 0.006 0.000 0.256 98 H C -0.886 173.738 175.328 -1.173 0.000 1.321 98 H CA -0.590 55.113 56.048 -0.576 0.000 1.056 98 H CB 0.388 30.050 29.762 -0.167 0.000 1.643 98 H HN 0.039 nan 8.280 nan 0.000 0.541 99 L N 1.189 122.033 121.223 -0.632 0.000 2.381 99 L HA 0.736 5.079 4.340 0.005 0.000 0.268 99 L C -0.435 176.416 176.870 -0.032 0.000 0.997 99 L CA -1.032 53.612 54.840 -0.326 0.000 0.818 99 L CB 2.010 44.131 42.059 0.104 0.000 1.310 99 L HN 0.291 nan 8.230 nan 0.000 0.416 100 A N 2.208 125.146 122.820 0.196 0.000 2.342 100 A HA 0.854 5.177 4.320 0.005 0.000 0.323 100 A C -0.359 177.413 177.584 0.314 0.000 1.125 100 A CA -0.476 51.779 52.037 0.363 0.000 0.785 100 A CB 1.600 20.861 19.000 0.435 0.000 1.221 100 A HN 0.743 nan 8.150 nan 0.000 0.463 101 A N 1.711 124.657 122.820 0.211 0.000 2.331 101 A HA 0.671 4.994 4.320 0.005 0.000 0.283 101 A C 0.403 178.037 177.584 0.084 0.000 1.142 101 A CA -0.191 51.922 52.037 0.127 0.000 0.812 101 A CB 0.211 19.073 19.000 -0.231 0.000 1.074 101 A HN 0.877 nan 8.150 nan 0.000 0.497 102 S N 0.382 116.143 115.700 0.103 0.000 2.593 102 S HA 0.794 5.267 4.470 0.005 0.000 0.297 102 S C -0.107 174.522 174.600 0.048 0.000 1.112 102 S CA -0.488 57.758 58.200 0.077 0.000 1.043 102 S CB 1.521 64.767 63.200 0.076 0.000 1.054 102 S HN 1.102 nan 8.310 nan 0.000 0.516 103 S N 0.273 116.024 115.700 0.086 0.000 2.537 103 S HA 0.704 5.177 4.470 0.005 0.000 0.271 103 S C -0.085 174.591 174.600 0.126 0.000 1.148 103 S CA -0.448 57.816 58.200 0.107 0.000 0.868 103 S CB 0.945 64.259 63.200 0.190 0.000 1.115 103 S HN 0.890 nan 8.310 nan 0.000 0.461 104 G N 0.740 109.565 108.800 0.042 0.000 2.543 104 G HA2 0.441 4.404 3.960 0.005 0.000 0.267 104 G HA3 0.441 4.404 3.960 0.005 0.000 0.267 104 G C 1.008 175.737 174.900 -0.286 0.000 1.406 104 G CA 0.270 45.348 45.100 -0.037 0.000 1.048 104 G HN 1.100 nan 8.290 nan 0.000 0.548 105 T N -2.500 111.788 114.554 -0.444 0.000 3.065 105 T HA 0.272 4.626 4.350 0.005 0.000 0.252 105 T C 1.309 175.726 174.700 -0.472 0.000 1.099 105 T CA 0.507 62.006 62.100 -1.002 0.000 1.063 105 T CB -0.054 68.547 68.868 -0.444 0.000 0.948 105 T HN 0.699 nan 8.240 nan 0.000 0.506 106 G N 1.487 110.201 108.800 -0.142 0.000 2.544 106 G HA2 0.340 4.303 3.960 0.005 0.000 0.242 106 G HA3 0.340 4.303 3.960 0.005 0.000 0.242 106 G C 1.085 176.054 174.900 0.115 0.000 1.247 106 G CA 0.009 45.120 45.100 0.018 0.000 0.840 106 G HN 0.354 nan 8.290 nan 0.000 0.578 107 S N 0.563 116.346 115.700 0.139 0.000 2.399 107 S HA -0.207 4.266 4.470 0.005 0.000 0.231 107 S C 2.453 177.186 174.600 0.222 0.000 1.022 107 S CA 1.637 59.956 58.200 0.198 0.000 0.983 107 S CB -0.463 62.818 63.200 0.134 0.000 0.803 107 S HN 0.726 nan 8.310 nan 0.000 0.480 108 S N 1.990 117.780 115.700 0.150 0.000 2.356 108 S HA -0.179 4.295 4.470 0.005 0.000 0.223 108 S C 1.616 176.296 174.600 0.133 0.000 1.032 108 S CA 1.524 59.802 58.200 0.129 0.000 1.005 108 S CB -0.918 62.340 63.200 0.096 0.000 0.867 108 S HN 0.494 nan 8.310 nan 0.000 0.449 109 D N 0.333 120.811 120.400 0.130 0.000 2.104 109 D HA -0.084 4.559 4.640 0.005 0.000 0.194 109 D C 1.550 177.967 176.300 0.196 0.000 0.994 109 D CA 1.160 55.231 54.000 0.119 0.000 0.830 109 D CB -0.564 40.290 40.800 0.089 0.000 0.959 109 D HN 0.522 nan 8.370 nan 0.000 0.452 110 F N 1.618 121.674 119.950 0.175 0.000 2.134 110 F HA -0.133 4.397 4.527 0.005 0.000 0.299 110 F C 2.173 178.053 175.800 0.133 0.000 1.097 110 F CA 1.437 59.576 58.000 0.233 0.000 1.264 110 F CB -0.087 39.102 39.000 0.314 0.000 1.001 110 F HN -0.089 nan 8.300 nan 0.000 0.479 111 E N -0.162 120.143 120.200 0.175 0.000 2.058 111 E HA -0.282 4.071 4.350 0.005 0.000 0.194 111 E C 2.180 178.750 176.600 -0.049 0.000 0.997 111 E CA 1.746 58.175 56.400 0.048 0.000 0.801 111 E CB -0.236 29.540 29.700 0.127 0.000 0.746 111 E HN 0.589 nan 8.360 nan 0.000 0.450 112 Q N 0.247 120.038 119.800 -0.015 0.000 2.050 112 Q HA -0.187 4.156 4.340 0.005 0.000 0.202 112 Q C 2.335 178.253 176.000 -0.137 0.000 0.980 112 Q CA 1.208 56.987 55.803 -0.041 0.000 0.840 112 Q CB -0.180 28.557 28.738 -0.002 0.000 0.898 112 Q HN 0.215 nan 8.270 nan 0.000 0.424 113 L N 0.976 122.094 121.223 -0.175 0.000 2.046 113 L HA -0.202 4.142 4.340 0.005 0.000 0.208 113 L C 2.207 178.857 176.870 -0.367 0.000 1.077 113 L CA 1.881 56.552 54.840 -0.282 0.000 0.747 113 L CB -0.321 41.592 42.059 -0.244 0.000 0.896 113 L HN 0.205 nan 8.230 nan 0.000 0.432 114 E N -1.164 118.814 120.200 -0.370 0.000 2.110 114 E HA -0.249 4.104 4.350 0.005 0.000 0.193 114 E C 2.080 178.592 176.600 -0.147 0.000 0.988 114 E CA 1.199 57.455 56.400 -0.239 0.000 0.804 114 E CB -0.044 29.463 29.700 -0.323 0.000 0.745 114 E HN 0.681 nan 8.360 nan 0.000 0.458 115 Q N 0.053 119.766 119.800 -0.146 0.000 2.079 115 Q HA -0.145 4.199 4.340 0.005 0.000 0.200 115 Q C 2.382 178.293 176.000 -0.148 0.000 0.974 115 Q CA 1.161 56.903 55.803 -0.102 0.000 0.840 115 Q CB -0.051 28.648 28.738 -0.064 0.000 0.898 115 Q HN 0.412 nan 8.270 nan 0.000 0.430 116 I N 0.891 121.306 120.570 -0.259 0.000 2.127 116 I HA -0.318 3.856 4.170 0.005 0.000 0.241 116 I C 2.302 178.221 176.117 -0.330 0.000 1.075 116 I CA 1.237 62.294 61.300 -0.406 0.000 1.334 116 I CB -0.325 37.211 38.000 -0.772 0.000 1.040 116 I HN 0.180 nan 8.210 nan 0.000 0.405 117 L N 0.087 121.102 121.223 -0.346 0.000 2.083 117 L HA -0.207 4.136 4.340 0.005 0.000 0.209 117 L C 2.458 179.271 176.870 -0.095 0.000 1.083 117 L CA 1.474 56.143 54.840 -0.285 0.000 0.752 117 L CB -0.659 41.029 42.059 -0.618 0.000 0.899 117 L HN 0.300 nan 8.230 nan 0.000 0.433 118 E N 0.105 120.271 120.200 -0.056 0.000 2.106 118 E HA -0.161 4.192 4.350 0.005 0.000 0.192 118 E C 2.260 178.857 176.600 -0.005 0.000 0.984 118 E CA 1.075 57.481 56.400 0.010 0.000 0.806 118 E CB -0.050 29.661 29.700 0.017 0.000 0.750 118 E HN 0.485 nan 8.360 nan 0.000 0.458 119 A N 0.668 123.468 122.820 -0.033 0.000 1.975 119 A HA 0.037 4.361 4.320 0.005 0.000 0.215 119 A C 1.268 178.848 177.584 -0.006 0.000 1.170 119 A CA 0.530 52.557 52.037 -0.015 0.000 0.656 119 A CB 0.162 19.153 19.000 -0.015 0.000 0.821 119 A HN 0.100 nan 8.150 nan 0.000 0.449 120 I N 0.640 121.196 120.570 -0.023 0.000 2.668 120 I HA 0.213 4.386 4.170 0.005 0.000 0.276 120 I C -1.914 174.209 176.117 0.010 0.000 1.139 120 I CA -1.711 59.592 61.300 0.005 0.000 1.133 120 I CB 1.871 39.889 38.000 0.029 0.000 1.327 120 I HN 0.041 nan 8.210 nan 0.000 0.520 121 P HA -0.174 nan 4.420 nan 0.000 0.221 121 P C 1.010 178.321 177.300 0.019 0.000 1.145 121 P CA 1.248 64.368 63.100 0.032 0.000 0.795 121 P CB 0.338 32.052 31.700 0.024 0.000 0.775 122 Q N -0.410 119.406 119.800 0.027 0.000 2.364 122 Q HA -0.000 4.343 4.340 0.005 0.000 0.207 122 Q C 0.689 176.729 176.000 0.067 0.000 0.970 122 Q CA 0.511 56.334 55.803 0.034 0.000 0.888 122 Q CB -0.756 28.004 28.738 0.036 0.000 0.951 122 Q HN 0.141 nan 8.270 nan 0.000 0.469 123 V N 1.804 121.766 119.914 0.081 0.000 2.405 123 V HA 0.076 4.199 4.120 0.005 0.000 0.264 123 V C 0.757 176.916 176.094 0.107 0.000 1.048 123 V CA 0.230 62.605 62.300 0.125 0.000 0.966 123 V CB 1.016 32.879 31.823 0.067 0.000 1.015 123 V HN 0.204 nan 8.190 nan 0.000 0.477 124 K N 3.776 124.252 120.400 0.126 0.000 2.413 124 K HA 0.285 4.609 4.320 0.005 0.000 0.204 124 K C -0.812 175.688 176.600 -0.165 0.000 1.041 124 K CA 0.021 56.234 56.287 -0.123 0.000 1.082 124 K CB 0.691 33.076 32.500 -0.191 0.000 0.871 124 K HN 0.608 nan 8.250 nan 0.000 0.535 125 Y N 0.278 120.681 120.300 0.171 0.000 2.499 125 Y HA 0.486 5.040 4.550 0.006 0.000 0.347 125 Y C -0.163 175.794 175.900 0.095 0.000 0.987 125 Y CA -1.085 57.108 58.100 0.156 0.000 1.044 125 Y CB 1.756 40.400 38.460 0.308 0.000 1.245 125 Y HN -0.198 nan 8.280 nan 0.000 0.461 126 I N 2.367 123.038 120.570 0.168 0.000 2.466 126 I HA 0.311 4.484 4.170 0.005 0.000 0.289 126 I C -1.134 175.027 176.117 0.074 0.000 1.026 126 I CA -0.679 60.651 61.300 0.049 0.000 1.078 126 I CB 1.808 39.765 38.000 -0.071 0.000 1.249 126 I HN 0.569 nan 8.210 nan 0.000 0.429 127 C N 8.158 127.510 119.300 0.087 0.000 2.225 127 C HA 0.513 4.976 4.460 0.005 0.000 0.323 127 C C 0.024 175.089 174.990 0.125 0.000 1.164 127 C CA -0.558 58.510 59.018 0.084 0.000 1.565 127 C CB -0.970 26.820 27.740 0.084 0.000 2.124 127 C HN 0.616 nan 8.230 nan 0.000 0.461 128 L N 5.412 126.741 121.223 0.178 0.000 2.260 128 L HA 0.432 4.775 4.340 0.005 0.000 0.289 128 L C -0.331 176.730 176.870 0.318 0.000 1.057 128 L CA 0.264 55.298 54.840 0.323 0.000 0.811 128 L CB 0.658 42.961 42.059 0.407 0.000 1.184 128 L HN 0.616 nan 8.230 nan 0.000 0.429 129 D N 3.600 124.114 120.400 0.191 0.000 2.620 129 D HA 0.526 5.170 4.640 0.005 0.000 0.252 129 D C -0.896 175.355 176.300 -0.081 0.000 1.207 129 D CA -0.320 53.697 54.000 0.030 0.000 0.884 129 D CB 1.870 42.686 40.800 0.027 0.000 1.262 129 D HN 0.242 nan 8.370 nan 0.000 0.552 130 V N 0.936 120.686 119.914 -0.274 0.000 3.040 130 V HA 0.865 4.989 4.120 0.005 0.000 0.312 130 V C 1.205 177.161 176.094 -0.229 0.000 1.115 130 V CA -0.242 61.887 62.300 -0.285 0.000 0.998 130 V CB 1.165 32.715 31.823 -0.455 0.000 1.042 130 V HN 0.482 nan 8.190 nan 0.000 0.433 131 A N 1.469 124.206 122.820 -0.139 0.000 1.902 131 A HA -0.007 4.316 4.320 0.005 0.000 0.217 131 A C 1.235 178.772 177.584 -0.079 0.000 1.181 131 A CA 2.109 54.096 52.037 -0.084 0.000 0.623 131 A CB -0.652 18.320 19.000 -0.047 0.000 0.818 131 A HN 1.021 nan 8.150 nan 0.000 0.443 132 N N -0.227 118.411 118.700 -0.103 0.000 2.800 132 N HA 0.356 5.099 4.740 0.005 0.000 0.240 132 N C 0.606 176.046 175.510 -0.117 0.000 1.096 132 N CA 0.272 53.306 53.050 -0.026 0.000 0.877 132 N CB 0.716 39.216 38.487 0.022 0.000 1.138 132 N HN 0.081 nan 8.380 nan 0.000 0.509 133 G N 0.787 109.482 108.800 -0.175 0.000 2.776 133 G HA2 -0.132 3.831 3.960 0.005 0.000 0.209 133 G HA3 -0.132 3.831 3.960 0.005 0.000 0.209 133 G C 0.434 175.274 174.900 -0.099 0.000 1.145 133 G CA 0.388 45.312 45.100 -0.293 0.000 0.791 133 G HN 0.563 nan 8.290 nan 0.000 0.530 134 Y N 0.517 120.835 120.300 0.030 0.000 2.546 134 Y HA 0.238 4.792 4.550 0.005 0.000 0.287 134 Y C 1.905 177.860 175.900 0.092 0.000 1.158 134 Y CA -0.089 58.047 58.100 0.061 0.000 1.307 134 Y CB 0.335 38.810 38.460 0.025 0.000 1.036 134 Y HN 0.142 nan 8.280 nan 0.000 0.532 135 S N 0.887 116.721 115.700 0.223 0.000 2.531 135 S HA -0.047 4.427 4.470 0.005 0.000 0.279 135 S C 1.484 176.217 174.600 0.221 0.000 1.305 135 S CA -0.381 57.944 58.200 0.209 0.000 1.058 135 S CB 0.736 64.060 63.200 0.207 0.000 0.899 135 S HN 0.576 nan 8.310 nan 0.000 0.493 136 E N 3.106 123.408 120.200 0.169 0.000 2.118 136 E HA -0.274 4.080 4.350 0.005 0.000 0.195 136 E C 1.512 178.202 176.600 0.149 0.000 0.992 136 E CA 1.728 58.206 56.400 0.131 0.000 0.804 136 E CB -0.235 29.524 29.700 0.099 0.000 0.741 136 E HN 0.951 nan 8.360 nan 0.000 0.458 137 H N -0.791 118.340 119.070 0.101 0.000 2.319 137 H HA -0.204 4.355 4.556 0.005 0.000 0.297 137 H C 1.704 177.135 175.328 0.171 0.000 1.097 137 H CA 2.211 58.322 56.048 0.106 0.000 1.285 137 H CB -0.394 29.418 29.762 0.084 0.000 1.368 137 H HN 0.296 nan 8.280 nan 0.000 0.495 138 F N 0.058 120.063 119.950 0.091 0.000 2.171 138 F HA -0.136 4.394 4.527 0.006 0.000 0.300 138 F C 2.198 178.035 175.800 0.062 0.000 1.090 138 F CA 1.219 59.258 58.000 0.065 0.000 1.293 138 F CB -0.617 38.423 39.000 0.066 0.000 1.013 138 F HN 0.077 nan 8.300 nan 0.000 0.486 139 V N 0.437 120.338 119.914 -0.022 0.000 2.307 139 V HA -0.288 3.835 4.120 0.005 0.000 0.245 139 V C 2.191 178.188 176.094 -0.162 0.000 1.045 139 V CA 2.284 64.501 62.300 -0.139 0.000 1.024 139 V CB -0.769 31.035 31.823 -0.032 0.000 0.651 139 V HN 0.300 nan 8.190 nan 0.000 0.449 140 E N -0.479 119.658 120.200 -0.104 0.000 2.118 140 E HA -0.247 4.106 4.350 0.005 0.000 0.195 140 E C 1.990 178.497 176.600 -0.155 0.000 0.992 140 E CA 1.554 57.882 56.400 -0.119 0.000 0.804 140 E CB -0.275 29.366 29.700 -0.098 0.000 0.741 140 E HN 0.604 nan 8.360 nan 0.000 0.458 141 F N 0.978 120.725 119.950 -0.338 0.000 2.102 141 F HA -0.215 4.315 4.527 0.006 0.000 0.298 141 F C 2.102 177.728 175.800 -0.289 0.000 1.105 141 F CA 1.059 58.867 58.000 -0.320 0.000 1.239 141 F CB -0.289 38.546 39.000 -0.276 0.000 0.991 141 F HN -0.194 nan 8.300 nan 0.000 0.474 142 V N 0.750 120.443 119.914 -0.368 0.000 2.332 142 V HA -0.349 3.774 4.120 0.005 0.000 0.248 142 V C 2.368 178.291 176.094 -0.285 0.000 1.055 142 V CA 2.306 64.377 62.300 -0.381 0.000 1.038 142 V CB -0.728 30.843 31.823 -0.421 0.000 0.651 142 V HN 0.294 nan 8.190 nan 0.000 0.450 143 K N -0.258 120.000 120.400 -0.237 0.000 2.032 143 K HA -0.209 4.114 4.320 0.005 0.000 0.209 143 K C 1.946 178.426 176.600 -0.200 0.000 1.048 143 K CA 1.812 57.992 56.287 -0.178 0.000 0.927 143 K CB -0.388 32.026 32.500 -0.142 0.000 0.712 143 K HN 0.438 nan 8.250 nan 0.000 0.441 144 D N 0.495 120.734 120.400 -0.269 0.000 2.123 144 D HA -0.134 4.509 4.640 0.005 0.000 0.196 144 D C 1.947 178.072 176.300 -0.292 0.000 0.992 144 D CA 0.960 54.775 54.000 -0.308 0.000 0.833 144 D CB -0.233 40.311 40.800 -0.427 0.000 0.954 144 D HN -0.050 nan 8.370 nan 0.000 0.455 145 V N 0.832 120.540 119.914 -0.344 0.000 2.427 145 V HA -0.196 3.927 4.120 0.005 0.000 0.248 145 V C 2.444 178.526 176.094 -0.019 0.000 1.051 145 V CA 1.292 63.515 62.300 -0.129 0.000 1.048 145 V CB -0.343 31.342 31.823 -0.230 0.000 0.666 145 V HN 0.047 nan 8.190 nan 0.000 0.456 146 R N 1.350 121.801 120.500 -0.082 0.000 2.081 146 R HA -0.162 4.182 4.340 0.005 0.000 0.235 146 R C 2.198 178.471 176.300 -0.045 0.000 1.131 146 R CA 1.998 58.078 56.100 -0.033 0.000 0.960 146 R CB -0.686 29.581 30.300 -0.054 0.000 0.856 146 R HN 0.503 nan 8.270 nan 0.000 0.436 147 K N -0.382 119.962 120.400 -0.094 0.000 2.063 147 K HA -0.211 4.112 4.320 0.005 0.000 0.208 147 K C 2.136 178.645 176.600 -0.152 0.000 1.048 147 K CA 1.797 58.019 56.287 -0.108 0.000 0.928 147 K CB -0.149 32.277 32.500 -0.124 0.000 0.713 147 K HN 0.053 nan 8.250 nan 0.000 0.442 148 R N -0.291 120.071 120.500 -0.230 0.000 2.093 148 R HA -0.003 4.340 4.340 0.005 0.000 0.224 148 R C -0.107 175.770 176.300 -0.706 0.000 1.101 148 R CA 1.255 57.059 56.100 -0.492 0.000 0.979 148 R CB 0.141 30.107 30.300 -0.558 0.000 0.877 148 R HN 0.098 nan 8.270 nan 0.000 0.441 149 F N 1.046 120.968 119.950 -0.047 0.000 2.531 149 F HA 0.412 4.943 4.527 0.006 0.000 0.333 149 F C -1.742 174.091 175.800 0.055 0.000 1.292 149 F CA -2.563 55.425 58.000 -0.020 0.000 1.184 149 F CB 1.941 40.809 39.000 -0.220 0.000 1.426 149 F HN 0.007 nan 8.300 nan 0.000 0.559 150 P HA -0.140 nan 4.420 nan 0.000 0.223 150 P C 0.851 178.218 177.300 0.113 0.000 1.151 150 P CA 1.234 64.392 63.100 0.096 0.000 0.787 150 P CB 0.433 32.159 31.700 0.043 0.000 0.788 151 Q N -1.917 117.974 119.800 0.153 0.000 2.282 151 Q HA 0.104 4.447 4.340 0.005 0.000 0.206 151 Q C -0.060 175.931 176.000 -0.015 0.000 0.878 151 Q CA 0.090 55.929 55.803 0.061 0.000 0.944 151 Q CB -0.401 28.345 28.738 0.013 0.000 1.100 151 Q HN 0.436 nan 8.270 nan 0.000 0.509 152 H N -0.682 118.389 119.070 0.003 0.000 2.525 152 H HA 0.290 4.849 4.556 0.005 0.000 0.339 152 H C -0.227 175.020 175.328 -0.136 0.000 1.109 152 H CA 0.060 56.054 56.048 -0.090 0.000 1.352 152 H CB 1.052 30.752 29.762 -0.102 0.000 1.461 152 H HN -0.125 nan 8.280 nan 0.000 0.533 153 T N 4.142 118.575 114.554 -0.202 0.000 2.794 153 T HA 0.313 4.666 4.350 0.005 0.000 0.296 153 T C 0.488 175.100 174.700 -0.147 0.000 0.949 153 T CA -0.306 61.628 62.100 -0.276 0.000 1.101 153 T CB 0.051 68.540 68.868 -0.632 0.000 0.905 153 T HN 0.335 nan 8.240 nan 0.000 0.516 154 I N 4.093 124.591 120.570 -0.121 0.000 2.339 154 I HA 0.332 4.505 4.170 0.005 0.000 0.290 154 I C 0.112 176.168 176.117 -0.100 0.000 0.994 154 I CA -0.583 60.677 61.300 -0.066 0.000 1.191 154 I CB 1.298 39.273 38.000 -0.043 0.000 1.343 154 I HN 0.429 nan 8.210 nan 0.000 0.458 155 M N 6.003 125.555 119.600 -0.079 0.000 2.188 155 M HA 0.641 5.124 4.480 0.005 0.000 0.357 155 M C -0.228 176.082 176.300 0.016 0.000 1.204 155 M CA -0.226 55.019 55.300 -0.090 0.000 1.095 155 M CB 1.594 34.104 32.600 -0.150 0.000 1.604 155 M HN 0.649 nan 8.290 nan 0.000 0.464 156 A N 2.422 125.274 122.820 0.053 0.000 2.381 156 A HA 0.951 5.274 4.320 0.005 0.000 0.299 156 A C -0.419 177.294 177.584 0.214 0.000 1.049 156 A CA -0.409 51.756 52.037 0.214 0.000 0.715 156 A CB 1.426 20.520 19.000 0.156 0.000 1.222 156 A HN 0.948 nan 8.150 nan 0.000 0.428 157 G N 0.918 109.846 108.800 0.213 0.000 2.554 157 G HA2 0.547 4.510 3.960 0.005 0.000 0.306 157 G HA3 0.547 4.510 3.960 0.005 0.000 0.306 157 G C -1.846 172.919 174.900 -0.225 0.000 1.320 157 G CA -0.704 44.408 45.100 0.020 0.000 0.800 157 G HN 0.655 nan 8.290 nan 0.000 0.481 158 N N -0.936 117.631 118.700 -0.222 0.000 2.335 158 N HA 0.784 5.527 4.740 0.005 0.000 0.304 158 N C -0.178 175.276 175.510 -0.094 0.000 1.135 158 N CA -0.335 52.654 53.050 -0.100 0.000 0.817 158 N CB 2.279 40.735 38.487 -0.051 0.000 1.294 158 N HN 0.923 nan 8.380 nan 0.000 0.497 159 V N -2.000 117.868 119.914 -0.077 0.000 3.182 159 V HA 0.744 4.867 4.120 0.005 0.000 0.308 159 V C 0.056 176.153 176.094 0.005 0.000 1.240 159 V CA -0.807 61.438 62.300 -0.092 0.000 1.063 159 V CB 1.696 33.277 31.823 -0.404 0.000 1.076 159 V HN 0.435 nan 8.190 nan 0.000 0.446 160 V N -2.326 117.623 119.914 0.058 0.000 3.392 160 V HA 0.511 4.635 4.120 0.005 0.000 0.294 160 V C 0.351 176.239 176.094 -0.345 0.000 1.561 160 V CA 0.704 62.921 62.300 -0.138 0.000 1.056 160 V CB -0.474 31.257 31.823 -0.153 0.000 0.882 160 V HN 1.393 nan 8.190 nan 0.000 0.440 161 T N -3.798 110.665 114.554 -0.152 0.000 2.896 161 T HA 0.680 5.033 4.350 0.005 0.000 0.297 161 T C 1.001 175.655 174.700 -0.077 0.000 1.108 161 T CA 0.220 62.218 62.100 -0.171 0.000 1.004 161 T CB 1.577 70.390 68.868 -0.091 0.000 1.159 161 T HN 0.272 nan 8.240 nan 0.000 0.499 162 G N 0.535 109.297 108.800 -0.064 0.000 2.421 162 G HA2 -0.104 3.859 3.960 0.005 0.000 0.217 162 G HA3 -0.104 3.859 3.960 0.005 0.000 0.217 162 G C 1.308 176.192 174.900 -0.027 0.000 1.143 162 G CA 0.845 45.917 45.100 -0.047 0.000 0.784 162 G HN 0.918 nan 8.290 nan 0.000 0.541 163 E N 0.447 120.646 120.200 -0.002 0.000 2.110 163 E HA -0.169 4.184 4.350 0.005 0.000 0.193 163 E C 2.202 178.795 176.600 -0.010 0.000 0.988 163 E CA 1.185 57.590 56.400 0.010 0.000 0.804 163 E CB -0.469 29.254 29.700 0.039 0.000 0.745 163 E HN 0.348 nan 8.360 nan 0.000 0.458 164 M N 0.759 120.337 119.600 -0.037 0.000 2.236 164 M HA -0.009 4.475 4.480 0.005 0.000 0.266 164 M C 2.256 178.485 176.300 -0.119 0.000 1.070 164 M CA 0.674 55.896 55.300 -0.130 0.000 1.137 164 M CB -0.193 32.163 32.600 -0.406 0.000 1.378 164 M HN 0.004 nan 8.290 nan 0.000 0.426 165 V N 0.214 120.068 119.914 -0.100 0.000 2.282 165 V HA -0.332 3.791 4.120 0.005 0.000 0.249 165 V C 2.129 178.195 176.094 -0.047 0.000 1.057 165 V CA 2.233 64.489 62.300 -0.073 0.000 1.032 165 V CB -0.872 30.908 31.823 -0.071 0.000 0.645 165 V HN 0.501 nan 8.190 nan 0.000 0.447 166 E N -0.357 119.820 120.200 -0.038 0.000 2.051 166 E HA -0.281 4.072 4.350 0.005 0.000 0.192 166 E C 2.314 178.902 176.600 -0.021 0.000 0.991 166 E CA 1.507 57.894 56.400 -0.022 0.000 0.799 166 E CB -0.153 29.539 29.700 -0.013 0.000 0.748 166 E HN 0.719 nan 8.360 nan 0.000 0.449 167 E N 0.763 120.947 120.200 -0.026 0.000 2.077 167 E HA -0.186 4.167 4.350 0.005 0.000 0.193 167 E C 2.112 178.691 176.600 -0.035 0.000 0.989 167 E CA 0.687 57.072 56.400 -0.025 0.000 0.800 167 E CB 0.030 29.718 29.700 -0.020 0.000 0.746 167 E HN 0.201 nan 8.360 nan 0.000 0.452 168 L N 0.521 121.719 121.223 -0.042 0.000 2.093 168 L HA -0.161 4.182 4.340 0.005 0.000 0.208 168 L C 2.493 179.339 176.870 -0.041 0.000 1.085 168 L CA 0.807 55.618 54.840 -0.048 0.000 0.755 168 L CB -0.308 41.736 42.059 -0.024 0.000 0.904 168 L HN 0.249 nan 8.230 nan 0.000 0.435 169 I N -0.283 120.274 120.570 -0.023 0.000 2.179 169 I HA -0.318 3.855 4.170 0.005 0.000 0.242 169 I C 2.400 178.512 176.117 -0.008 0.000 1.088 169 I CA 1.357 62.653 61.300 -0.006 0.000 1.357 169 I CB -0.255 37.751 38.000 0.010 0.000 1.051 169 I HN 0.207 nan 8.210 nan 0.000 0.409 170 L N -0.112 121.104 121.223 -0.012 0.000 2.131 170 L HA -0.167 4.176 4.340 0.005 0.000 0.210 170 L C 2.365 179.221 176.870 -0.024 0.000 1.092 170 L CA 1.076 55.909 54.840 -0.012 0.000 0.759 170 L CB -0.490 41.563 42.059 -0.010 0.000 0.903 170 L HN 0.195 nan 8.230 nan 0.000 0.435 171 S N -0.730 114.946 115.700 -0.041 0.000 2.561 171 S HA 0.116 4.590 4.470 0.005 0.000 0.225 171 S C 1.431 175.988 174.600 -0.071 0.000 0.977 171 S CA 0.833 58.995 58.200 -0.062 0.000 0.926 171 S CB 0.459 63.607 63.200 -0.087 0.000 0.769 171 S HN 0.688 nan 8.310 nan 0.000 0.533 172 G N 0.534 109.304 108.800 -0.051 0.000 2.367 172 G HA2 -0.029 3.934 3.960 0.005 0.000 0.181 172 G HA3 -0.029 3.934 3.960 0.005 0.000 0.181 172 G C 0.141 175.020 174.900 -0.035 0.000 1.000 172 G CA -0.323 44.753 45.100 -0.040 0.000 0.693 172 G HN 0.711 nan 8.290 nan 0.000 0.480 173 A N 0.559 123.350 122.820 -0.048 0.000 2.462 173 A HA 0.544 4.868 4.320 0.005 0.000 0.243 173 A C 1.057 178.636 177.584 -0.008 0.000 1.076 173 A CA 0.950 52.963 52.037 -0.040 0.000 0.773 173 A CB 0.300 19.275 19.000 -0.043 0.000 1.010 173 A HN 0.209 nan 8.150 nan 0.000 0.493 174 D N 0.790 121.174 120.400 -0.027 0.000 2.259 174 D HA 0.134 4.777 4.640 0.005 0.000 0.216 174 D C 0.091 176.415 176.300 0.040 0.000 0.961 174 D CA 1.276 55.284 54.000 0.015 0.000 0.878 174 D CB 0.244 40.981 40.800 -0.106 0.000 1.009 174 D HN 0.556 nan 8.370 nan 0.000 0.490 175 I N 2.112 122.646 120.570 -0.060 0.000 2.447 175 I HA 0.200 4.374 4.170 0.005 0.000 0.287 175 I C -0.770 175.323 176.117 -0.040 0.000 1.023 175 I CA -0.733 60.540 61.300 -0.045 0.000 1.083 175 I CB 2.638 40.502 38.000 -0.226 0.000 1.245 175 I HN -0.268 nan 8.210 nan 0.000 0.434 176 I N 5.299 125.868 120.570 -0.002 0.000 2.359 176 I HA 0.314 4.487 4.170 0.005 0.000 0.294 176 I C 0.181 176.290 176.117 -0.014 0.000 0.987 176 I CA -0.724 60.573 61.300 -0.006 0.000 1.225 176 I CB 1.335 39.327 38.000 -0.014 0.000 1.366 176 I HN 0.556 nan 8.210 nan 0.000 0.466 177 K N 5.045 125.437 120.400 -0.013 0.000 2.276 177 K HA 0.500 4.823 4.320 0.005 0.000 0.285 177 K C -1.075 175.515 176.600 -0.017 0.000 1.062 177 K CA -0.314 55.961 56.287 -0.019 0.000 0.918 177 K CB 0.911 33.398 32.500 -0.021 0.000 1.055 177 K HN 0.399 nan 8.250 nan 0.000 0.477 178 V N 3.066 122.975 119.914 -0.007 0.000 2.384 178 V HA 0.746 4.869 4.120 0.005 0.000 0.287 178 V C 0.011 176.110 176.094 0.008 0.000 1.020 178 V CA -0.445 61.849 62.300 -0.010 0.000 0.850 178 V CB 1.323 33.140 31.823 -0.011 0.000 0.987 178 V HN 0.973 nan 8.190 nan 0.000 0.436 179 G N 5.099 113.905 108.800 0.009 0.000 2.196 179 G HA2 0.222 4.186 3.960 0.005 0.000 0.215 179 G HA3 0.222 4.186 3.960 0.005 0.000 0.215 179 G C -1.447 173.470 174.900 0.029 0.000 1.640 179 G CA -0.827 44.286 45.100 0.022 0.000 0.946 179 G HN 0.577 nan 8.290 nan 0.000 0.710 180 I N 2.473 123.069 120.570 0.044 0.000 2.448 180 I HA 0.538 4.712 4.170 0.005 0.000 0.281 180 I C 1.205 177.341 176.117 0.032 0.000 1.027 180 I CA 0.399 61.724 61.300 0.043 0.000 1.111 180 I CB 1.637 39.677 38.000 0.067 0.000 1.236 180 I HN 1.586 nan 8.210 nan 0.000 0.452 181 G N 6.632 115.443 108.800 0.018 0.000 2.179 181 G HA2 -0.186 3.778 3.960 0.005 0.000 0.260 181 G HA3 -0.186 3.778 3.960 0.005 0.000 0.260 181 G C -1.158 173.747 174.900 0.010 0.000 0.977 181 G CA 0.137 45.243 45.100 0.010 0.000 0.641 181 G HN 0.530 nan 8.290 nan 0.000 0.533 182 P HA 0.183 nan 4.420 nan 0.000 0.241 182 P C 1.332 178.657 177.300 0.043 0.000 1.191 182 P CA 1.156 64.265 63.100 0.016 0.000 0.771 182 P CB -0.079 31.628 31.700 0.011 0.000 0.929 183 G N 0.908 109.735 108.800 0.045 0.000 2.491 183 G HA2 0.180 4.143 3.960 0.005 0.000 0.242 183 G HA3 0.180 4.143 3.960 0.005 0.000 0.242 183 G C 1.211 176.153 174.900 0.070 0.000 1.266 183 G CA 0.145 45.285 45.100 0.067 0.000 0.844 183 G HN 0.156 nan 8.290 nan 0.000 0.571 184 S N 0.052 115.821 115.700 0.115 0.000 2.400 184 S HA -0.185 4.289 4.470 0.005 0.000 0.232 184 S C 1.744 176.397 174.600 0.088 0.000 1.025 184 S CA 1.552 59.828 58.200 0.127 0.000 0.993 184 S CB -0.309 63.015 63.200 0.207 0.000 0.808 184 S HN 1.262 nan 8.310 nan 0.000 0.478 185 V N -2.107 117.824 119.914 0.027 0.000 3.176 185 V HA 0.465 4.588 4.120 0.005 0.000 0.332 185 V C 0.508 176.558 176.094 -0.073 0.000 1.414 185 V CA -1.017 61.236 62.300 -0.078 0.000 1.133 185 V CB -1.052 30.584 31.823 -0.311 0.000 1.088 185 V HN 0.548 nan 8.190 nan 0.000 0.473 186 C N 2.580 121.862 119.300 -0.029 0.000 2.452 186 C HA 0.648 5.111 4.460 0.005 0.000 0.379 186 C C 1.766 176.746 174.990 -0.018 0.000 1.275 186 C CA 0.891 59.895 59.018 -0.024 0.000 2.056 186 C CB 0.806 28.542 27.740 -0.007 0.000 2.506 186 C HN 0.784 nan 8.230 nan 0.000 0.560 187 T N 0.739 115.279 114.554 -0.023 0.000 3.132 187 T HA 0.077 4.430 4.350 0.005 0.000 0.274 187 T C 1.182 175.870 174.700 -0.019 0.000 1.011 187 T CA 0.322 62.410 62.100 -0.020 0.000 0.899 187 T CB -0.159 68.694 68.868 -0.025 0.000 1.089 187 T HN 0.676 nan 8.240 nan 0.000 0.543 188 T N 2.652 117.195 114.554 -0.017 0.000 2.665 188 T HA -0.136 4.217 4.350 0.005 0.000 0.268 188 T C 2.082 176.772 174.700 -0.015 0.000 1.035 188 T CA 1.526 63.617 62.100 -0.015 0.000 1.151 188 T CB -0.207 68.655 68.868 -0.011 0.000 0.862 188 T HN 0.465 nan 8.240 nan 0.000 0.438 189 R N 0.737 121.229 120.500 -0.014 0.000 2.091 189 R HA -0.046 4.297 4.340 0.005 0.000 0.238 189 R C 2.576 178.864 176.300 -0.019 0.000 1.136 189 R CA 1.035 57.124 56.100 -0.017 0.000 0.959 189 R CB -0.118 30.172 30.300 -0.017 0.000 0.856 189 R HN 0.219 nan 8.270 nan 0.000 0.437 190 K N 0.476 120.865 120.400 -0.018 0.000 2.155 190 K HA -0.055 4.268 4.320 0.005 0.000 0.203 190 K C 1.777 178.365 176.600 -0.019 0.000 1.052 190 K CA 0.976 57.252 56.287 -0.019 0.000 0.948 190 K CB 0.153 32.642 32.500 -0.018 0.000 0.728 190 K HN 0.073 nan 8.250 nan 0.000 0.448 191 K N -0.233 120.155 120.400 -0.019 0.000 2.262 191 K HA 0.009 4.332 4.320 0.005 0.000 0.200 191 K C 1.899 178.489 176.600 -0.018 0.000 1.049 191 K CA 1.207 57.482 56.287 -0.019 0.000 0.979 191 K CB 0.316 32.803 32.500 -0.022 0.000 0.773 191 K HN 0.321 nan 8.250 nan 0.000 0.474 192 T N -4.572 109.971 114.554 -0.018 0.000 2.969 192 T HA 0.226 4.579 4.350 0.005 0.000 0.258 192 T C 1.384 176.071 174.700 -0.021 0.000 0.962 192 T CA 0.812 62.901 62.100 -0.018 0.000 0.903 192 T CB 0.603 69.461 68.868 -0.017 0.000 1.177 192 T HN 0.214 nan 8.240 nan 0.000 0.511 193 G N 1.196 109.983 108.800 -0.022 0.000 2.184 193 G HA2 -0.230 3.733 3.960 0.005 0.000 0.264 193 G HA3 -0.230 3.733 3.960 0.005 0.000 0.264 193 G C 0.065 174.948 174.900 -0.028 0.000 0.975 193 G CA 0.205 45.289 45.100 -0.026 0.000 0.642 193 G HN 0.825 nan 8.290 nan 0.000 0.536 194 V N 0.374 120.273 119.914 -0.025 0.000 2.567 194 V HA 0.864 4.988 4.120 0.005 0.000 0.289 194 V C 0.898 176.987 176.094 -0.009 0.000 1.049 194 V CA 0.718 63.003 62.300 -0.025 0.000 0.969 194 V CB 1.214 33.016 31.823 -0.035 0.000 0.995 194 V HN 1.553 nan 8.190 nan 0.000 0.471 195 G N 2.837 111.643 108.800 0.011 0.000 2.317 195 G HA2 0.429 4.392 3.960 0.005 0.000 0.293 195 G HA3 0.429 4.392 3.960 0.005 0.000 0.293 195 G C -2.213 172.761 174.900 0.123 0.000 1.287 195 G CA -0.492 44.637 45.100 0.048 0.000 0.850 195 G HN 0.616 nan 8.290 nan 0.000 0.515 196 Y N 0.160 120.430 120.300 -0.050 0.000 2.376 196 Y HA 0.493 5.047 4.550 0.006 0.000 0.321 196 Y C -2.486 173.365 175.900 -0.081 0.000 1.189 196 Y CA -1.037 57.030 58.100 -0.055 0.000 1.069 196 Y CB 2.575 41.015 38.460 -0.034 0.000 1.292 196 Y HN 0.524 nan 8.280 nan 0.000 0.430 197 P HA 0.017 nan 4.420 nan 0.000 0.264 197 P C 0.057 177.314 177.300 -0.072 0.000 1.193 197 P CA 0.306 63.332 63.100 -0.123 0.000 0.763 197 P CB 1.096 32.680 31.700 -0.192 0.000 0.810 198 Q N 3.331 123.000 119.800 -0.218 0.000 2.079 198 Q HA -0.141 4.202 4.340 0.005 0.000 0.200 198 Q C 1.541 177.346 176.000 -0.325 0.000 0.974 198 Q CA 1.586 57.225 55.803 -0.273 0.000 0.840 198 Q CB -0.987 27.470 28.738 -0.469 0.000 0.898 198 Q HN 0.383 nan 8.270 nan 0.000 0.430 199 L N -0.235 120.684 121.223 -0.506 0.000 2.017 199 L HA -0.116 4.227 4.340 0.005 0.000 0.208 199 L C 2.134 178.955 176.870 -0.083 0.000 1.073 199 L CA 2.092 56.756 54.840 -0.293 0.000 0.745 199 L CB -0.892 40.975 42.059 -0.320 0.000 0.894 199 L HN 0.142 nan 8.230 nan 0.000 0.432 200 S N -0.277 115.388 115.700 -0.057 0.000 2.383 200 S HA -0.178 4.295 4.470 0.005 0.000 0.229 200 S C 2.094 176.782 174.600 0.147 0.000 1.030 200 S CA 1.086 59.325 58.200 0.065 0.000 1.002 200 S CB -0.617 62.633 63.200 0.083 0.000 0.829 200 S HN 0.673 nan 8.310 nan 0.000 0.467 201 A N 1.051 123.969 122.820 0.163 0.000 1.908 201 A HA -0.072 4.251 4.320 0.005 0.000 0.218 201 A C 2.338 179.917 177.584 -0.007 0.000 1.181 201 A CA 1.613 53.671 52.037 0.034 0.000 0.627 201 A CB -0.909 18.102 19.000 0.018 0.000 0.818 201 A HN 0.353 nan 8.150 nan 0.000 0.445 202 V N -0.261 119.668 119.914 0.025 0.000 2.343 202 V HA -0.314 3.809 4.120 0.005 0.000 0.247 202 V C 2.646 178.772 176.094 0.053 0.000 1.051 202 V CA 2.318 64.648 62.300 0.050 0.000 1.036 202 V CB -0.680 31.211 31.823 0.115 0.000 0.654 202 V HN 0.585 nan 8.190 nan 0.000 0.451 203 M N -0.537 119.110 119.600 0.078 0.000 2.117 203 M HA -0.197 4.287 4.480 0.005 0.000 0.262 203 M C 2.265 178.590 176.300 0.042 0.000 1.065 203 M CA 2.043 57.398 55.300 0.092 0.000 1.114 203 M CB -0.443 32.230 32.600 0.122 0.000 1.361 203 M HN 0.380 nan 8.290 nan 0.000 0.408 204 E N -0.122 120.095 120.200 0.027 0.000 2.047 204 E HA -0.184 4.169 4.350 0.005 0.000 0.191 204 E C 1.934 178.506 176.600 -0.048 0.000 0.987 204 E CA 1.504 57.903 56.400 -0.002 0.000 0.799 204 E CB 0.087 29.781 29.700 -0.010 0.000 0.752 204 E HN 0.545 nan 8.360 nan 0.000 0.449 205 C N 0.475 119.732 119.300 -0.071 0.000 2.450 205 C HA 0.084 4.547 4.460 0.005 0.000 0.279 205 C C 2.783 177.682 174.990 -0.152 0.000 1.335 205 C CA 0.646 59.604 59.018 -0.099 0.000 1.749 205 C CB -0.859 26.826 27.740 -0.091 0.000 1.963 205 C HN 0.579 nan 8.230 nan 0.000 0.501 206 A N 1.095 123.812 122.820 -0.172 0.000 1.898 206 A HA -0.167 4.156 4.320 0.005 0.000 0.216 206 A C 1.765 179.064 177.584 -0.475 0.000 1.181 206 A CA 1.998 53.789 52.037 -0.410 0.000 0.620 206 A CB -0.529 18.349 19.000 -0.203 0.000 0.819 206 A HN 0.501 nan 8.150 nan 0.000 0.442 207 D N 0.305 120.610 120.400 -0.158 0.000 2.097 207 D HA -0.071 4.572 4.640 0.005 0.000 0.195 207 D C 2.238 178.499 176.300 -0.065 0.000 0.989 207 D CA 1.621 55.588 54.000 -0.055 0.000 0.827 207 D CB -0.518 40.286 40.800 0.006 0.000 0.966 207 D HN 0.416 nan 8.370 nan 0.000 0.456 208 A N 1.086 123.857 122.820 -0.081 0.000 1.877 208 A HA -0.050 4.273 4.320 0.005 0.000 0.216 208 A C 2.328 179.872 177.584 -0.067 0.000 1.186 208 A CA 2.379 54.382 52.037 -0.056 0.000 0.620 208 A CB -0.828 18.139 19.000 -0.055 0.000 0.822 208 A HN 0.238 nan 8.150 nan 0.000 0.443 209 A N -0.728 122.011 122.820 -0.135 0.000 1.902 209 A HA -0.201 4.123 4.320 0.005 0.000 0.217 209 A C 1.947 179.516 177.584 -0.025 0.000 1.181 209 A CA 1.757 53.729 52.037 -0.109 0.000 0.623 209 A CB -1.004 17.891 19.000 -0.175 0.000 0.818 209 A HN 0.775 nan 8.150 nan 0.000 0.443 210 H N -1.360 117.675 119.070 -0.057 0.000 2.436 210 H HA 0.019 4.578 4.556 0.005 0.000 0.294 210 H C 2.378 177.679 175.328 -0.046 0.000 1.048 210 H CA 0.111 56.111 56.048 -0.079 0.000 1.353 210 H CB -0.035 29.693 29.762 -0.056 0.000 1.414 210 H HN 0.547 nan 8.280 nan 0.000 0.536 211 G N 0.993 109.844 108.800 0.084 0.000 2.469 211 G HA2 -0.236 3.728 3.960 0.005 0.000 0.220 211 G HA3 -0.236 3.728 3.960 0.005 0.000 0.220 211 G C 1.306 176.227 174.900 0.034 0.000 1.136 211 G CA 0.786 45.914 45.100 0.047 0.000 0.759 211 G HN 0.291 nan 8.290 nan 0.000 0.562 212 L N -0.847 120.394 121.223 0.030 0.000 2.653 212 L HA 0.278 4.622 4.340 0.005 0.000 0.231 212 L C 0.877 177.766 176.870 0.032 0.000 1.153 212 L CA -0.131 54.725 54.840 0.027 0.000 0.933 212 L CB 0.188 42.260 42.059 0.022 0.000 1.175 212 L HN 0.131 nan 8.230 nan 0.000 0.473 213 K N 0.104 120.518 120.400 0.023 0.000 3.088 213 K HA -0.180 4.143 4.320 0.005 0.000 0.273 213 K C 0.742 177.337 176.600 -0.008 0.000 1.111 213 K CA 0.433 56.717 56.287 -0.006 0.000 0.803 213 K CB -1.676 30.839 32.500 0.025 0.000 1.226 213 K HN 0.556 nan 8.250 nan 0.000 0.485 214 G N -0.589 108.212 108.800 0.002 0.000 2.532 214 G HA2 0.533 4.496 3.960 0.005 0.000 0.291 214 G HA3 0.533 4.496 3.960 0.005 0.000 0.291 214 G C -0.675 174.142 174.900 -0.138 0.000 1.349 214 G CA -0.450 44.683 45.100 0.055 0.000 1.038 214 G HN 0.289 nan 8.290 nan 0.000 0.518 215 H N -1.932 117.219 119.070 0.135 0.000 2.928 215 H HA 0.577 5.136 4.556 0.005 0.000 0.371 215 H C -0.096 175.272 175.328 0.068 0.000 1.186 215 H CA -0.553 55.566 56.048 0.119 0.000 1.134 215 H CB 2.127 31.931 29.762 0.070 0.000 1.824 215 H HN 0.657 nan 8.280 nan 0.000 0.554 216 I N -0.908 119.782 120.570 0.199 0.000 3.002 216 I HA 0.650 4.823 4.170 0.005 0.000 0.310 216 I C -1.216 175.025 176.117 0.205 0.000 1.087 216 I CA -1.115 60.258 61.300 0.123 0.000 1.017 216 I CB 2.295 40.310 38.000 0.025 0.000 1.226 216 I HN 0.402 nan 8.210 nan 0.000 0.443 217 I N 2.566 123.200 120.570 0.107 0.000 2.389 217 I HA 0.257 4.430 4.170 0.005 0.000 0.288 217 I C 0.103 176.257 176.117 0.061 0.000 0.999 217 I CA -0.458 60.902 61.300 0.099 0.000 1.129 217 I CB 1.927 39.910 38.000 -0.028 0.000 1.288 217 I HN 0.640 nan 8.210 nan 0.000 0.444 218 S N 4.452 120.192 115.700 0.067 0.000 2.430 218 S HA 0.111 4.585 4.470 0.005 0.000 0.282 218 S C -0.509 174.124 174.600 0.055 0.000 1.186 218 S CA -0.326 57.914 58.200 0.066 0.000 1.060 218 S CB -0.019 63.233 63.200 0.086 0.000 0.966 218 S HN 0.538 nan 8.310 nan 0.000 0.501 219 D N 3.762 124.194 120.400 0.054 0.000 2.441 219 D HA 0.610 5.254 4.640 0.005 0.000 0.231 219 D C 0.120 176.461 176.300 0.068 0.000 1.073 219 D CA 0.679 54.707 54.000 0.046 0.000 0.850 219 D CB 0.587 41.401 40.800 0.023 0.000 1.062 219 D HN 0.917 nan 8.370 nan 0.000 0.524 220 G N 1.715 110.568 108.800 0.088 0.000 2.697 220 G HA2 0.438 4.401 3.960 0.005 0.000 0.686 220 G HA3 0.438 4.401 3.960 0.005 0.000 0.686 220 G C 0.672 175.675 174.900 0.171 0.000 1.179 220 G CA -0.013 45.151 45.100 0.106 0.000 0.765 220 G HN 1.375 nan 8.290 nan 0.000 0.649 221 G N -1.570 107.330 108.800 0.166 0.000 2.179 221 G HA2 -0.065 3.898 3.960 0.005 0.000 0.260 221 G HA3 -0.065 3.898 3.960 0.005 0.000 0.260 221 G C 0.882 175.973 174.900 0.318 0.000 0.977 221 G CA 0.920 46.150 45.100 0.217 0.000 0.641 221 G HN 1.945 nan 8.290 nan 0.000 0.533 222 C N 1.993 121.415 119.300 0.203 0.000 2.482 222 C HA 0.628 5.091 4.460 0.005 0.000 0.378 222 C C 1.704 176.712 174.990 0.030 0.000 1.284 222 C CA 0.468 59.503 59.018 0.029 0.000 1.826 222 C CB 0.769 28.443 27.740 -0.111 0.000 2.473 222 C HN 0.859 nan 8.230 nan 0.000 0.562 223 S N 0.074 115.785 115.700 0.019 0.000 2.666 223 S HA 0.252 4.726 4.470 0.005 0.000 0.239 223 S C 0.118 174.716 174.600 -0.003 0.000 1.031 223 S CA -0.189 58.023 58.200 0.019 0.000 1.015 223 S CB -0.363 62.864 63.200 0.045 0.000 0.981 223 S HN 0.955 nan 8.310 nan 0.000 0.547 224 C N -1.584 117.699 119.300 -0.028 0.000 3.288 224 C HA 0.710 5.174 4.460 0.005 0.000 0.318 224 C C -2.430 172.530 174.990 -0.051 0.000 1.356 224 C CA -1.586 57.415 59.018 -0.028 0.000 1.359 224 C CB 0.828 28.559 27.740 -0.015 0.000 1.688 224 C HN 0.038 nan 8.230 nan 0.000 0.467 225 P HA 0.031 nan 4.420 nan 0.000 0.216 225 P C 1.729 179.010 177.300 -0.030 0.000 1.150 225 P CA 2.659 65.747 63.100 -0.019 0.000 0.837 225 P CB -0.084 31.622 31.700 0.009 0.000 0.786 226 G N -0.062 108.721 108.800 -0.029 0.000 2.442 226 G HA2 -0.269 3.694 3.960 0.005 0.000 0.219 226 G HA3 -0.269 3.694 3.960 0.005 0.000 0.219 226 G C 1.229 176.061 174.900 -0.113 0.000 1.141 226 G CA 1.026 46.108 45.100 -0.030 0.000 0.763 226 G HN 0.190 nan 8.290 nan 0.000 0.554 227 D N 0.130 120.397 120.400 -0.222 0.000 2.144 227 D HA -0.072 4.571 4.640 0.005 0.000 0.200 227 D C 2.787 178.680 176.300 -0.677 0.000 0.978 227 D CA 0.647 54.299 54.000 -0.581 0.000 0.833 227 D CB -0.361 40.087 40.800 -0.587 0.000 0.961 227 D HN 0.228 nan 8.370 nan 0.000 0.470 228 V N 1.546 121.242 119.914 -0.363 0.000 2.295 228 V HA -0.247 3.876 4.120 0.005 0.000 0.246 228 V C 2.582 178.578 176.094 -0.164 0.000 1.049 228 V CA 1.832 63.953 62.300 -0.299 0.000 1.024 228 V CB -0.911 30.835 31.823 -0.127 0.000 0.648 228 V HN 0.179 nan 8.190 nan 0.000 0.447 229 A N -0.182 122.644 122.820 0.010 0.000 1.908 229 A HA -0.271 4.052 4.320 0.005 0.000 0.218 229 A C 2.307 179.986 177.584 0.157 0.000 1.181 229 A CA 2.210 54.342 52.037 0.159 0.000 0.627 229 A CB -0.474 18.596 19.000 0.118 0.000 0.818 229 A HN 0.557 nan 8.150 nan 0.000 0.445 230 K N -0.421 120.017 120.400 0.062 0.000 2.057 230 K HA -0.035 4.288 4.320 0.005 0.000 0.207 230 K C 2.343 179.101 176.600 0.263 0.000 1.049 230 K CA 1.109 57.534 56.287 0.230 0.000 0.931 230 K CB -0.339 32.241 32.500 0.134 0.000 0.714 230 K HN 0.442 nan 8.250 nan 0.000 0.440 231 A N 0.947 123.755 122.820 -0.019 0.000 1.883 231 A HA -0.170 4.153 4.320 0.005 0.000 0.217 231 A C 1.932 179.593 177.584 0.129 0.000 1.186 231 A CA 1.417 53.502 52.037 0.080 0.000 0.624 231 A CB -0.745 18.162 19.000 -0.155 0.000 0.822 231 A HN 0.178 nan 8.150 nan 0.000 0.444 232 F N 0.427 120.452 119.950 0.125 0.000 2.134 232 F HA -0.048 4.483 4.527 0.006 0.000 0.299 232 F C 2.665 178.543 175.800 0.130 0.000 1.097 232 F CA 0.798 58.870 58.000 0.119 0.000 1.264 232 F CB -1.192 37.852 39.000 0.074 0.000 1.001 232 F HN 0.266 nan 8.300 nan 0.000 0.479 233 G N -0.804 108.191 108.800 0.324 0.000 2.432 233 G HA2 -0.130 3.833 3.960 0.005 0.000 0.219 233 G HA3 -0.130 3.833 3.960 0.005 0.000 0.219 233 G C 1.762 176.773 174.900 0.186 0.000 1.135 233 G CA 0.728 45.928 45.100 0.166 0.000 0.767 233 G HN 0.458 nan 8.290 nan 0.000 0.550 234 A N -0.640 122.418 122.820 0.397 0.000 2.208 234 A HA 0.475 4.798 4.320 0.005 0.000 0.209 234 A C 1.930 179.681 177.584 0.278 0.000 1.161 234 A CA 1.384 53.675 52.037 0.425 0.000 0.782 234 A CB -0.263 18.995 19.000 0.430 0.000 0.816 234 A HN 1.554 nan 8.150 nan 0.000 0.477 235 G N -2.348 106.616 108.800 0.272 0.000 2.192 235 G HA2 0.178 4.141 3.960 0.005 0.000 0.193 235 G HA3 0.178 4.141 3.960 0.005 0.000 0.193 235 G C 0.377 175.469 174.900 0.319 0.000 0.999 235 G CA 0.014 45.288 45.100 0.290 0.000 0.659 235 G HN 1.475 nan 8.290 nan 0.000 0.503 236 A N 0.493 123.480 122.820 0.278 0.000 2.511 236 A HA 0.503 4.826 4.320 0.005 0.000 0.242 236 A C 1.233 179.051 177.584 0.389 0.000 1.069 236 A CA 0.972 53.163 52.037 0.257 0.000 0.763 236 A CB 0.270 19.350 19.000 0.135 0.000 1.001 236 A HN 0.252 nan 8.150 nan 0.000 0.498 237 D N 1.150 121.751 120.400 0.336 0.000 2.137 237 D HA 0.056 4.699 4.640 0.005 0.000 0.202 237 D C -0.106 176.309 176.300 0.191 0.000 0.970 237 D CA 1.488 55.639 54.000 0.251 0.000 0.837 237 D CB 0.068 40.873 40.800 0.010 0.000 0.981 237 D HN 0.584 nan 8.370 nan 0.000 0.475 238 F N -0.143 119.974 119.950 0.278 0.000 2.579 238 F HA 0.439 4.969 4.527 0.005 0.000 0.324 238 F C -0.051 175.751 175.800 0.004 0.000 1.058 238 F CA -1.167 56.971 58.000 0.230 0.000 0.944 238 F CB 2.043 41.050 39.000 0.012 0.000 1.245 238 F HN -0.429 nan 8.300 nan 0.000 0.477 239 V N 2.771 122.740 119.914 0.091 0.000 2.540 239 V HA 0.410 4.533 4.120 0.005 0.000 0.302 239 V C -0.495 175.609 176.094 0.017 0.000 1.035 239 V CA -0.745 61.487 62.300 -0.114 0.000 0.873 239 V CB 1.852 33.389 31.823 -0.476 0.000 0.992 239 V HN 0.783 nan 8.190 nan 0.000 0.428 240 M N 6.114 125.722 119.600 0.014 0.000 2.336 240 M HA 0.676 5.159 4.480 0.005 0.000 0.342 240 M C -1.902 174.416 176.300 0.030 0.000 1.128 240 M CA -0.414 54.904 55.300 0.029 0.000 1.016 240 M CB 1.281 33.892 32.600 0.017 0.000 1.665 240 M HN 0.542 nan 8.290 nan 0.000 0.445 241 L N 4.658 125.903 121.223 0.038 0.000 2.381 241 L HA 0.565 4.908 4.340 0.005 0.000 0.274 241 L C 0.437 177.333 176.870 0.044 0.000 0.988 241 L CA -0.566 54.292 54.840 0.031 0.000 0.824 241 L CB 1.847 43.913 42.059 0.010 0.000 1.263 241 L HN 1.015 nan 8.230 nan 0.000 0.410 242 G N 1.374 110.215 108.800 0.069 0.000 2.651 242 G HA2 0.109 4.072 3.960 0.005 0.000 0.226 242 G HA3 0.109 4.072 3.960 0.005 0.000 0.226 242 G C 1.233 176.085 174.900 -0.080 0.000 1.542 242 G CA 0.727 45.893 45.100 0.110 0.000 0.868 242 G HN 0.738 nan 8.290 nan 0.000 0.588 243 G N 1.012 109.799 108.800 -0.021 0.000 2.505 243 G HA2 -0.292 3.671 3.960 0.005 0.000 0.220 243 G HA3 -0.292 3.671 3.960 0.005 0.000 0.220 243 G C 1.882 176.638 174.900 -0.240 0.000 1.145 243 G CA 1.302 46.251 45.100 -0.251 0.000 0.761 243 G HN 0.372 nan 8.290 nan 0.000 0.571 244 M N -0.257 119.286 119.600 -0.095 0.000 2.374 244 M HA 0.158 4.641 4.480 0.005 0.000 0.264 244 M C 1.982 178.286 176.300 0.006 0.000 1.067 244 M CA 0.853 56.125 55.300 -0.047 0.000 1.103 244 M CB -0.036 32.552 32.600 -0.020 0.000 1.402 244 M HN 0.162 nan 8.290 nan 0.000 0.444 245 L N -1.088 120.110 121.223 -0.041 0.000 2.616 245 L HA 0.308 4.652 4.340 0.005 0.000 0.229 245 L C 1.139 178.030 176.870 0.035 0.000 1.110 245 L CA -0.691 54.172 54.840 0.039 0.000 0.884 245 L CB -0.303 41.739 42.059 -0.030 0.000 1.115 245 L HN 0.069 nan 8.230 nan 0.000 0.481 246 A N 0.096 122.736 122.820 -0.301 0.000 2.406 246 A HA 0.441 4.765 4.320 0.005 0.000 0.243 246 A C 1.411 178.810 177.584 -0.309 0.000 1.082 246 A CA 0.726 52.486 52.037 -0.461 0.000 0.786 246 A CB -0.054 18.153 19.000 -1.321 0.000 1.029 246 A HN 0.507 nan 8.150 nan 0.000 0.495 247 G N -0.166 108.523 108.800 -0.185 0.000 2.176 247 G HA2 -0.203 3.761 3.960 0.005 0.000 0.253 247 G HA3 -0.203 3.761 3.960 0.005 0.000 0.253 247 G C 0.103 174.845 174.900 -0.263 0.000 0.979 247 G CA 0.827 45.824 45.100 -0.172 0.000 0.641 247 G HN 1.161 nan 8.290 nan 0.000 0.530 248 H N -0.164 118.870 119.070 -0.060 0.000 2.523 248 H HA 0.632 5.192 4.556 0.007 0.000 0.345 248 H C 1.783 177.180 175.328 0.115 0.000 1.261 248 H CA 0.154 56.136 56.048 -0.110 0.000 1.343 248 H CB 1.132 30.832 29.762 -0.104 0.000 1.650 248 H HN 0.063 nan 8.280 nan 0.000 0.591 249 S N 0.414 116.282 115.700 0.280 0.000 2.374 249 S HA -0.196 4.277 4.470 0.005 0.000 0.227 249 S C 1.432 176.169 174.600 0.230 0.000 1.037 249 S CA 1.794 60.207 58.200 0.356 0.000 1.024 249 S CB -0.189 63.173 63.200 0.270 0.000 0.861 249 S HN 0.608 nan 8.310 nan 0.000 0.456 250 E N 1.446 121.747 120.200 0.168 0.000 2.358 250 E HA 0.135 4.488 4.350 0.005 0.000 0.195 250 E C 0.533 177.204 176.600 0.118 0.000 1.010 250 E CA 0.057 56.528 56.400 0.118 0.000 0.856 250 E CB -0.015 29.724 29.700 0.064 0.000 0.795 250 E HN 0.272 nan 8.360 nan 0.000 0.504 251 S N 0.471 116.256 115.700 0.141 0.000 2.585 251 S HA 0.413 4.886 4.470 0.005 0.000 0.273 251 S C 0.762 175.431 174.600 0.115 0.000 1.339 251 S CA -0.321 57.947 58.200 0.112 0.000 1.028 251 S CB 1.102 64.364 63.200 0.104 0.000 0.906 251 S HN 0.321 nan 8.310 nan 0.000 0.528 252 G N -0.083 108.770 108.800 0.088 0.000 2.570 252 G HA2 0.541 4.505 3.960 0.005 0.000 0.276 252 G HA3 0.541 4.505 3.960 0.005 0.000 0.276 252 G C 0.337 175.297 174.900 0.100 0.000 1.346 252 G CA -0.134 45.016 45.100 0.083 0.000 1.034 252 G HN 1.428 nan 8.290 nan 0.000 0.512 253 G N -1.523 107.347 108.800 0.116 0.000 3.055 253 G HA2 0.033 3.997 3.960 0.005 0.000 0.686 253 G HA3 0.033 3.997 3.960 0.005 0.000 0.686 253 G C -0.288 174.694 174.900 0.136 0.000 1.087 253 G CA 0.128 45.328 45.100 0.168 0.000 0.779 253 G HN 0.803 nan 8.290 nan 0.000 0.599 254 E N 0.049 120.324 120.200 0.125 0.000 2.413 254 E HA 0.333 4.687 4.350 0.005 0.000 0.263 254 E C 0.496 177.143 176.600 0.078 0.000 1.015 254 E CA -0.580 55.868 56.400 0.080 0.000 0.916 254 E CB 0.584 30.316 29.700 0.054 0.000 0.947 254 E HN 0.731 nan 8.360 nan 0.000 0.440 255 L N 5.962 127.206 121.223 0.035 0.000 2.290 255 L HA 0.401 4.744 4.340 0.005 0.000 0.284 255 L C -1.036 175.839 176.870 0.009 0.000 1.078 255 L CA 0.121 54.957 54.840 -0.006 0.000 0.815 255 L CB 0.655 42.648 42.059 -0.111 0.000 1.162 255 L HN 0.489 nan 8.230 nan 0.000 0.435 256 I N 4.934 125.539 120.570 0.058 0.000 2.439 256 I HA 0.330 4.503 4.170 0.005 0.000 0.285 256 I C -0.620 175.577 176.117 0.133 0.000 1.021 256 I CA -0.474 60.879 61.300 0.089 0.000 1.091 256 I CB 1.851 39.917 38.000 0.110 0.000 1.242 256 I HN 0.603 nan 8.210 nan 0.000 0.439 257 E N 8.140 128.383 120.200 0.070 0.000 2.092 257 E HA 0.490 4.844 4.350 0.005 0.000 0.271 257 E C -0.868 175.786 176.600 0.090 0.000 0.919 257 E CA -0.699 55.737 56.400 0.060 0.000 0.760 257 E CB 0.862 30.560 29.700 -0.004 0.000 1.106 257 E HN 0.615 nan 8.360 nan 0.000 0.408 258 R N 3.245 123.840 120.500 0.158 0.000 2.626 258 R HA 0.338 4.681 4.340 0.005 0.000 0.274 258 R C -0.993 175.398 176.300 0.153 0.000 1.031 258 R CA -0.684 55.495 56.100 0.131 0.000 0.898 258 R CB 0.963 31.324 30.300 0.102 0.000 1.222 258 R HN 0.299 nan 8.270 nan 0.000 0.455 259 D N 1.700 122.154 120.400 0.090 0.000 2.811 259 D HA -0.191 4.452 4.640 0.005 0.000 0.231 259 D C 0.902 177.243 176.300 0.069 0.000 1.157 259 D CA 2.138 56.185 54.000 0.079 0.000 0.716 259 D CB -1.112 39.747 40.800 0.099 0.000 1.077 259 D HN 1.169 nan 8.370 nan 0.000 0.428 260 G N -0.723 108.106 108.800 0.048 0.000 2.168 260 G HA2 -0.375 3.588 3.960 0.005 0.000 0.263 260 G HA3 -0.375 3.588 3.960 0.005 0.000 0.263 260 G C 0.307 175.207 174.900 -0.000 0.000 0.977 260 G CA 1.062 46.175 45.100 0.022 0.000 0.659 260 G HN 0.516 nan 8.290 nan 0.000 0.533 261 K N -0.323 120.077 120.400 -0.001 0.000 2.340 261 K HA 0.630 4.953 4.320 0.005 0.000 0.244 261 K C -0.215 176.254 176.600 -0.219 0.000 0.973 261 K CA -0.871 55.335 56.287 -0.135 0.000 0.828 261 K CB 1.705 34.086 32.500 -0.198 0.000 1.226 261 K HN 0.091 nan 8.250 nan 0.000 0.437 262 K N 1.688 121.882 120.400 -0.343 0.000 2.221 262 K HA 0.424 4.748 4.320 0.005 0.000 0.258 262 K C -1.286 175.056 176.600 -0.429 0.000 0.944 262 K CA -0.646 55.482 56.287 -0.264 0.000 0.823 262 K CB 1.113 33.503 32.500 -0.184 0.000 1.113 262 K HN 0.391 nan 8.250 nan 0.000 0.431 263 Y N 0.356 120.684 120.300 0.046 0.000 2.581 263 Y HA 0.424 4.975 4.550 0.002 0.000 0.345 263 Y C -0.309 175.640 175.900 0.082 0.000 1.036 263 Y CA -1.049 57.101 58.100 0.082 0.000 1.042 263 Y CB 2.128 40.622 38.460 0.057 0.000 1.289 263 Y HN 0.201 nan 8.280 nan 0.000 0.471 264 K N 1.980 122.553 120.400 0.290 0.000 2.397 264 K HA 0.507 4.831 4.320 0.005 0.000 0.253 264 K C -1.275 175.457 176.600 0.220 0.000 0.932 264 K CA -0.759 55.659 56.287 0.218 0.000 0.795 264 K CB 2.057 34.691 32.500 0.223 0.000 1.159 264 K HN 0.557 nan 8.250 nan 0.000 0.424 265 L N 3.068 124.416 121.223 0.209 0.000 2.456 265 L HA 0.215 4.559 4.340 0.005 0.000 0.272 265 L C -0.337 176.731 176.870 0.329 0.000 1.189 265 L CA 0.167 55.159 54.840 0.253 0.000 0.846 265 L CB 0.048 42.264 42.059 0.261 0.000 1.111 265 L HN 0.483 nan 8.230 nan 0.000 0.475 266 F N 4.472 124.495 119.950 0.122 0.000 2.573 266 F HA 0.540 5.069 4.527 0.003 0.000 0.316 266 F C -1.105 174.732 175.800 0.062 0.000 1.148 266 F CA -0.933 57.056 58.000 -0.018 0.000 0.940 266 F CB 1.237 40.226 39.000 -0.018 0.000 1.214 266 F HN 0.294 nan 8.300 nan 0.000 0.448 267 Y N 2.587 122.576 120.300 -0.519 0.000 2.571 267 Y HA 0.812 5.365 4.550 0.004 0.000 0.341 267 Y C -0.036 175.551 175.900 -0.521 0.000 1.076 267 Y CA -1.906 55.917 58.100 -0.462 0.000 1.029 267 Y CB 0.700 39.037 38.460 -0.205 0.000 1.308 267 Y HN 0.874 nan 8.280 nan 0.000 0.461 268 G N 2.248 110.919 108.800 -0.215 0.000 2.491 268 G HA2 0.242 4.205 3.960 0.005 0.000 0.238 268 G HA3 0.242 4.205 3.960 0.005 0.000 0.238 268 G C 0.364 175.272 174.900 0.014 0.000 1.277 268 G CA -0.695 44.316 45.100 -0.150 0.000 0.851 268 G HN 0.720 nan 8.290 nan 0.000 0.573 269 M N 1.398 120.996 119.600 -0.004 0.000 2.562 269 M HA 0.049 4.533 4.480 0.005 0.000 0.257 269 M C 2.239 178.574 176.300 0.058 0.000 1.099 269 M CA 0.633 55.972 55.300 0.066 0.000 1.099 269 M CB -0.212 32.411 32.600 0.038 0.000 1.427 269 M HN 0.492 nan 8.290 nan 0.000 0.489 270 S N 0.427 116.137 115.700 0.017 0.000 2.557 270 S HA 0.083 4.557 4.470 0.005 0.000 0.223 270 S C 0.736 175.326 174.600 -0.018 0.000 0.969 270 S CA -0.257 57.941 58.200 -0.003 0.000 0.927 270 S CB 0.053 63.242 63.200 -0.018 0.000 0.806 270 S HN 0.545 nan 8.310 nan 0.000 0.489 271 S N 0.526 116.222 115.700 -0.007 0.000 2.593 271 S HA 0.256 4.730 4.470 0.005 0.000 0.269 271 S C 0.899 175.457 174.600 -0.070 0.000 1.334 271 S CA -0.429 57.748 58.200 -0.038 0.000 1.015 271 S CB 0.753 63.935 63.200 -0.030 0.000 0.912 271 S HN 0.492 nan 8.310 nan 0.000 0.541 272 E N 0.594 120.740 120.200 -0.090 0.000 2.097 272 E HA -0.266 4.087 4.350 0.005 0.000 0.196 272 E C 1.899 178.398 176.600 -0.168 0.000 1.000 272 E CA 1.662 57.993 56.400 -0.114 0.000 0.804 272 E CB -0.184 29.452 29.700 -0.106 0.000 0.740 272 E HN 0.811 nan 8.360 nan 0.000 0.454 273 M N -0.138 119.323 119.600 -0.231 0.000 2.086 273 M HA -0.163 4.320 4.480 0.005 0.000 0.261 273 M C 2.170 178.200 176.300 -0.451 0.000 1.067 273 M CA 1.951 57.013 55.300 -0.398 0.000 1.116 273 M CB -0.062 32.181 32.600 -0.594 0.000 1.348 273 M HN 0.183 nan 8.290 nan 0.000 0.407 274 A N 0.426 123.064 122.820 -0.304 0.000 1.898 274 A HA -0.158 4.166 4.320 0.005 0.000 0.216 274 A C 2.081 179.620 177.584 -0.074 0.000 1.181 274 A CA 1.872 53.855 52.037 -0.089 0.000 0.620 274 A CB -0.692 18.418 19.000 0.183 0.000 0.819 274 A HN 0.651 nan 8.150 nan 0.000 0.442 275 M N -0.988 118.570 119.600 -0.070 0.000 2.254 275 M HA -0.104 4.379 4.480 0.005 0.000 0.265 275 M C 2.210 178.449 176.300 -0.103 0.000 1.066 275 M CA 1.756 57.028 55.300 -0.047 0.000 1.123 275 M CB -0.254 32.313 32.600 -0.056 0.000 1.388 275 M HN 0.498 nan 8.290 nan 0.000 0.425 276 K N 0.904 121.207 120.400 -0.162 0.000 2.097 276 K HA -0.158 4.165 4.320 0.005 0.000 0.206 276 K C 1.844 178.304 176.600 -0.235 0.000 1.049 276 K CA 1.380 57.561 56.287 -0.177 0.000 0.933 276 K CB 0.128 32.515 32.500 -0.189 0.000 0.717 276 K HN 0.196 nan 8.250 nan 0.000 0.442 277 K N -0.868 119.302 120.400 -0.383 0.000 2.062 277 K HA -0.122 4.201 4.320 0.005 0.000 0.205 277 K C 1.658 177.898 176.600 -0.599 0.000 1.051 277 K CA 1.489 57.401 56.287 -0.625 0.000 0.941 277 K CB 0.021 31.834 32.500 -1.145 0.000 0.719 277 K HN 0.226 nan 8.250 nan 0.000 0.440 278 Y N -0.946 119.280 120.300 -0.124 0.000 2.498 278 Y HA 0.318 4.871 4.550 0.005 0.000 0.259 278 Y C 0.832 176.722 175.900 -0.017 0.000 1.086 278 Y CA -0.326 57.725 58.100 -0.082 0.000 1.287 278 Y CB 0.418 38.796 38.460 -0.136 0.000 1.146 278 Y HN -0.052 nan 8.280 nan 0.000 0.523 279 A N -0.510 122.362 122.820 0.086 0.000 2.616 279 A HA 0.660 4.983 4.320 0.005 0.000 0.253 279 A C 1.664 179.249 177.584 0.002 0.000 1.239 279 A CA -0.089 51.979 52.037 0.051 0.000 0.914 279 A CB -0.307 18.713 19.000 0.033 0.000 1.454 279 A HN 0.191 nan 8.150 nan 0.000 0.460 280 G N -1.490 107.308 108.800 -0.004 0.000 2.776 280 G HA2 0.479 4.442 3.960 0.005 0.000 0.209 280 G HA3 0.479 4.442 3.960 0.005 0.000 0.209 280 G C 0.936 175.810 174.900 -0.043 0.000 1.145 280 G CA 1.163 46.252 45.100 -0.019 0.000 0.791 280 G HN 2.175 nan 8.290 nan 0.000 0.530 281 G N -1.559 107.207 108.800 -0.058 0.000 2.384 281 G HA2 0.006 3.969 3.960 0.005 0.000 0.204 281 G HA3 0.006 3.969 3.960 0.005 0.000 0.204 281 G C -0.833 174.021 174.900 -0.078 0.000 1.237 281 G CA -0.364 44.692 45.100 -0.073 0.000 1.060 281 G HN 0.725 nan 8.290 nan 0.000 0.514 282 V N 1.641 121.501 119.914 -0.090 0.000 2.350 282 V HA 0.664 4.787 4.120 0.005 0.000 0.276 282 V C 1.164 177.173 176.094 -0.141 0.000 1.028 282 V CA 0.054 62.283 62.300 -0.118 0.000 0.860 282 V CB 0.549 32.305 31.823 -0.112 0.000 0.990 282 V HN 2.002 nan 8.190 nan 0.000 0.453 283 A N 3.528 126.224 122.820 -0.207 0.000 2.561 283 A HA 0.124 4.447 4.320 0.005 0.000 0.234 283 A C 1.250 178.670 177.584 -0.274 0.000 1.055 283 A CA 0.080 51.963 52.037 -0.257 0.000 0.756 283 A CB -0.014 18.701 19.000 -0.475 0.000 0.986 283 A HN 0.956 nan 8.150 nan 0.000 0.505 284 E N 0.423 120.557 120.200 -0.110 0.000 2.160 284 E HA -0.247 4.107 4.350 0.005 0.000 0.195 284 E C 1.060 177.650 176.600 -0.016 0.000 0.991 284 E CA 2.098 58.476 56.400 -0.036 0.000 0.810 284 E CB -0.260 29.462 29.700 0.038 0.000 0.742 284 E HN 0.985 nan 8.360 nan 0.000 0.466 285 Y N -0.525 119.766 120.300 -0.016 0.000 2.511 285 Y HA 0.269 4.823 4.550 0.006 0.000 0.279 285 Y C 0.540 176.430 175.900 -0.018 0.000 1.157 285 Y CA -0.388 57.702 58.100 -0.017 0.000 1.300 285 Y CB 0.053 38.503 38.460 -0.017 0.000 1.052 285 Y HN -0.287 nan 8.280 nan 0.000 0.529 286 R N 1.319 121.567 120.500 -0.420 0.000 2.598 286 R HA 0.742 5.086 4.340 0.005 0.000 0.279 286 R C -0.711 175.498 176.300 -0.152 0.000 0.984 286 R CA -0.436 55.485 56.100 -0.298 0.000 0.999 286 R CB 1.416 31.466 30.300 -0.418 0.000 1.114 286 R HN 0.304 nan 8.270 nan 0.000 0.493 287 A N 1.069 123.834 122.820 -0.092 0.000 2.320 287 A HA 0.354 4.677 4.320 0.005 0.000 0.334 287 A C -0.179 177.362 177.584 -0.072 0.000 1.147 287 A CA -0.556 51.439 52.037 -0.070 0.000 0.820 287 A CB 1.564 20.538 19.000 -0.043 0.000 1.218 287 A HN 0.634 nan 8.150 nan 0.000 0.482 288 S N 0.172 115.831 115.700 -0.067 0.000 2.546 288 S HA 0.061 4.535 4.470 0.005 0.000 0.290 288 S C 0.309 174.882 174.600 -0.046 0.000 1.290 288 S CA 0.401 58.566 58.200 -0.059 0.000 1.069 288 S CB -0.021 63.144 63.200 -0.059 0.000 0.846 288 S HN 0.608 nan 8.310 nan 0.000 0.495 289 E N 2.760 122.935 120.200 -0.040 0.000 2.789 289 E HA 0.315 4.668 4.350 0.005 0.000 0.208 289 E C 0.294 176.874 176.600 -0.033 0.000 0.988 289 E CA -0.328 56.053 56.400 -0.032 0.000 1.092 289 E CB 0.797 30.480 29.700 -0.027 0.000 1.066 289 E HN 0.728 nan 8.360 nan 0.000 0.465 290 G N 1.339 110.116 108.800 -0.037 0.000 2.690 290 G HA2 0.464 4.428 3.960 0.005 0.000 0.291 290 G HA3 0.464 4.428 3.960 0.005 0.000 0.291 290 G C -1.235 173.637 174.900 -0.046 0.000 1.403 290 G CA -0.771 44.302 45.100 -0.044 0.000 0.864 290 G HN 0.038 nan 8.290 nan 0.000 0.480 291 K N -1.173 119.195 120.400 -0.054 0.000 2.352 291 K HA 0.842 5.165 4.320 0.005 0.000 0.240 291 K C -1.014 175.561 176.600 -0.043 0.000 1.017 291 K CA -0.760 55.499 56.287 -0.046 0.000 0.851 291 K CB 2.117 34.596 32.500 -0.034 0.000 1.261 291 K HN 0.319 nan 8.250 nan 0.000 0.451 292 T N 1.126 115.666 114.554 -0.022 0.000 2.823 292 T HA 0.466 4.820 4.350 0.005 0.000 0.279 292 T C -0.668 174.047 174.700 0.025 0.000 0.998 292 T CA -0.731 61.378 62.100 0.015 0.000 0.994 292 T CB 1.325 70.187 68.868 -0.010 0.000 0.960 292 T HN 0.537 nan 8.240 nan 0.000 0.448 293 V N 0.609 120.567 119.914 0.074 0.000 3.074 293 V HA 0.716 4.839 4.120 0.005 0.000 0.314 293 V C -0.798 175.370 176.094 0.123 0.000 1.117 293 V CA -1.134 61.221 62.300 0.093 0.000 1.014 293 V CB 2.178 34.082 31.823 0.134 0.000 1.057 293 V HN 0.823 nan 8.190 nan 0.000 0.438 294 E N 1.312 121.558 120.200 0.078 0.000 2.092 294 E HA 0.537 4.891 4.350 0.005 0.000 0.271 294 E C -1.275 175.451 176.600 0.210 0.000 0.919 294 E CA -0.613 55.849 56.400 0.103 0.000 0.760 294 E CB 2.154 31.793 29.700 -0.102 0.000 1.106 294 E HN 0.629 nan 8.360 nan 0.000 0.408 295 V N 5.436 125.497 119.914 0.245 0.000 2.406 295 V HA 0.187 4.310 4.120 0.005 0.000 0.272 295 V C -2.135 174.097 176.094 0.230 0.000 1.043 295 V CA -2.091 60.324 62.300 0.192 0.000 0.915 295 V CB 0.814 32.685 31.823 0.080 0.000 0.988 295 V HN 0.550 nan 8.190 nan 0.000 0.466 296 P HA -0.027 nan 4.420 nan 0.000 0.264 296 P C -0.371 176.933 177.300 0.006 0.000 1.183 296 P CA -0.086 63.019 63.100 0.008 0.000 0.763 296 P CB 0.179 31.863 31.700 -0.026 0.000 0.807 297 F N 4.062 123.917 119.950 -0.157 0.000 2.578 297 F HA 0.001 4.530 4.527 0.004 0.000 0.376 297 F C 1.290 177.017 175.800 -0.123 0.000 1.085 297 F CA 0.467 58.395 58.000 -0.120 0.000 1.260 297 F CB 0.450 39.390 39.000 -0.100 0.000 1.095 297 F HN 0.288 nan 8.300 nan 0.000 0.573 298 K N 4.210 124.131 120.400 -0.799 0.000 2.354 298 K HA 0.317 4.640 4.320 0.005 0.000 0.194 298 K C 1.148 177.352 176.600 -0.659 0.000 1.038 298 K CA 0.374 56.269 56.287 -0.653 0.000 1.052 298 K CB -0.004 32.024 32.500 -0.786 0.000 0.861 298 K HN 0.989 nan 8.250 nan 0.000 0.535 299 G N 2.174 110.180 108.800 -1.323 0.000 2.539 299 G HA2 -0.247 3.716 3.960 0.005 0.000 0.256 299 G HA3 -0.247 3.716 3.960 0.005 0.000 0.256 299 G C -1.044 173.768 174.900 -0.147 0.000 1.233 299 G CA -0.293 44.426 45.100 -0.634 0.000 0.936 299 G HN 0.237 nan 8.290 nan 0.000 0.571 300 D N 0.213 120.648 120.400 0.058 0.000 2.390 300 D HA 0.304 4.947 4.640 0.005 0.000 0.249 300 D C 1.448 177.704 176.300 -0.072 0.000 1.144 300 D CA 0.249 54.259 54.000 0.016 0.000 0.880 300 D CB 1.628 42.395 40.800 -0.056 0.000 1.182 300 D HN 0.503 nan 8.370 nan 0.000 0.451 301 V N 3.188 122.966 119.914 -0.227 0.000 2.594 301 V HA -0.244 3.879 4.120 0.005 0.000 0.253 301 V C 2.145 177.994 176.094 -0.408 0.000 1.069 301 V CA 2.253 64.187 62.300 -0.610 0.000 1.082 301 V CB -0.455 30.966 31.823 -0.670 0.000 0.680 301 V HN 0.672 nan 8.190 nan 0.000 0.469 302 E N -1.154 118.860 120.200 -0.311 0.000 2.147 302 E HA -0.342 4.012 4.350 0.005 0.000 0.199 302 E C 1.920 178.355 176.600 -0.275 0.000 1.005 302 E CA 2.176 58.416 56.400 -0.265 0.000 0.810 302 E CB -0.587 29.049 29.700 -0.108 0.000 0.736 302 E HN 0.754 nan 8.360 nan 0.000 0.460 303 H N 0.369 119.401 119.070 -0.063 0.000 2.395 303 H HA 0.013 4.572 4.556 0.005 0.000 0.299 303 H C 2.130 177.415 175.328 -0.072 0.000 1.070 303 H CA 1.743 57.768 56.048 -0.037 0.000 1.356 303 H CB -0.389 29.368 29.762 -0.009 0.000 1.401 303 H HN 0.269 nan 8.280 nan 0.000 0.524 304 T N 1.992 116.542 114.554 -0.007 0.000 2.737 304 T HA -0.063 4.290 4.350 0.005 0.000 0.265 304 T C 2.182 176.799 174.700 -0.138 0.000 1.038 304 T CA 0.661 62.740 62.100 -0.033 0.000 1.144 304 T CB -0.080 68.799 68.868 0.017 0.000 0.866 304 T HN 0.094 nan 8.240 nan 0.000 0.434 305 I N 1.629 122.024 120.570 -0.293 0.000 2.208 305 I HA -0.141 4.033 4.170 0.005 0.000 0.245 305 I C 2.464 178.394 176.117 -0.312 0.000 1.097 305 I CA 1.442 62.491 61.300 -0.418 0.000 1.363 305 I CB -1.083 36.381 38.000 -0.893 0.000 1.051 305 I HN 0.241 nan 8.210 nan 0.000 0.413 306 R N 0.298 120.659 120.500 -0.232 0.000 2.096 306 R HA -0.207 4.137 4.340 0.005 0.000 0.235 306 R C 1.994 178.287 176.300 -0.013 0.000 1.127 306 R CA 1.777 57.845 56.100 -0.053 0.000 0.968 306 R CB -0.412 29.924 30.300 0.061 0.000 0.861 306 R HN 0.390 nan 8.270 nan 0.000 0.440 307 D N 0.575 120.968 120.400 -0.012 0.000 2.117 307 D HA -0.129 4.515 4.640 0.005 0.000 0.197 307 D C 1.776 178.075 176.300 -0.002 0.000 0.987 307 D CA 1.129 55.131 54.000 0.004 0.000 0.829 307 D CB 0.050 40.856 40.800 0.010 0.000 0.961 307 D HN 0.120 nan 8.370 nan 0.000 0.460 308 I N 0.071 120.627 120.570 -0.023 0.000 2.142 308 I HA -0.235 3.938 4.170 0.005 0.000 0.240 308 I C 2.354 178.481 176.117 0.016 0.000 1.078 308 I CA 0.770 62.065 61.300 -0.008 0.000 1.343 308 I CB -0.250 37.736 38.000 -0.024 0.000 1.046 308 I HN 0.132 nan 8.210 nan 0.000 0.405 309 L N 0.282 121.505 121.223 0.000 0.000 2.083 309 L HA -0.119 4.225 4.340 0.005 0.000 0.209 309 L C 2.651 179.542 176.870 0.035 0.000 1.083 309 L CA 1.477 56.333 54.840 0.027 0.000 0.752 309 L CB -1.231 40.845 42.059 0.028 0.000 0.899 309 L HN 0.350 nan 8.230 nan 0.000 0.433 310 G N -0.179 108.640 108.800 0.032 0.000 2.422 310 G HA2 -0.145 3.818 3.960 0.005 0.000 0.218 310 G HA3 -0.145 3.818 3.960 0.005 0.000 0.218 310 G C 1.587 176.512 174.900 0.042 0.000 1.140 310 G CA 0.680 45.801 45.100 0.035 0.000 0.775 310 G HN 0.468 nan 8.290 nan 0.000 0.545 311 G N 1.250 110.077 108.800 0.045 0.000 2.433 311 G HA2 -0.185 3.778 3.960 0.005 0.000 0.216 311 G HA3 -0.185 3.778 3.960 0.005 0.000 0.216 311 G C 1.753 176.698 174.900 0.075 0.000 1.186 311 G CA 0.891 46.026 45.100 0.059 0.000 0.779 311 G HN 0.437 nan 8.290 nan 0.000 0.543 312 I N 0.093 120.706 120.570 0.072 0.000 2.315 312 I HA -0.099 4.074 4.170 0.005 0.000 0.248 312 I C 3.009 179.159 176.117 0.055 0.000 1.117 312 I CA 0.699 62.048 61.300 0.083 0.000 1.404 312 I CB -0.195 37.865 38.000 0.101 0.000 1.071 312 I HN 0.072 nan 8.210 nan 0.000 0.419 313 R N 0.102 120.624 120.500 0.037 0.000 2.081 313 R HA -0.163 4.180 4.340 0.005 0.000 0.235 313 R C 2.567 178.879 176.300 0.020 0.000 1.131 313 R CA 1.678 57.787 56.100 0.016 0.000 0.960 313 R CB -0.501 29.804 30.300 0.008 0.000 0.856 313 R HN 0.255 nan 8.270 nan 0.000 0.436 314 S N -0.109 115.617 115.700 0.043 0.000 2.356 314 S HA -0.156 4.317 4.470 0.005 0.000 0.223 314 S C 1.793 176.497 174.600 0.173 0.000 1.032 314 S CA 1.952 60.188 58.200 0.060 0.000 1.005 314 S CB -0.264 63.006 63.200 0.116 0.000 0.867 314 S HN 0.353 nan 8.310 nan 0.000 0.449 315 T N 1.482 116.152 114.554 0.194 0.000 2.624 315 T HA -0.197 4.156 4.350 0.005 0.000 0.268 315 T C 1.991 176.781 174.700 0.150 0.000 1.041 315 T CA 1.708 63.929 62.100 0.203 0.000 1.159 315 T CB -1.088 67.858 68.868 0.130 0.000 0.863 315 T HN 0.549 nan 8.240 nan 0.000 0.434 316 C N 1.962 121.307 119.300 0.076 0.000 2.398 316 C HA -0.140 4.323 4.460 0.005 0.000 0.276 316 C C 3.276 178.279 174.990 0.022 0.000 1.222 316 C CA 1.536 60.574 59.018 0.033 0.000 1.746 316 C CB -1.689 26.048 27.740 -0.004 0.000 2.039 316 C HN 0.845 nan 8.230 nan 0.000 0.470 317 T N -1.715 112.833 114.554 -0.010 0.000 2.788 317 T HA -0.222 4.132 4.350 0.005 0.000 0.268 317 T C 1.527 176.196 174.700 -0.053 0.000 1.044 317 T CA 1.650 63.706 62.100 -0.072 0.000 1.139 317 T CB -0.672 68.097 68.868 -0.165 0.000 0.867 317 T HN 0.532 nan 8.240 nan 0.000 0.454 318 Y N 1.740 122.041 120.300 0.001 0.000 2.439 318 Y HA 0.142 4.695 4.550 0.006 0.000 0.292 318 Y C 2.630 178.529 175.900 -0.002 0.000 1.130 318 Y CA 0.753 58.854 58.100 0.003 0.000 1.254 318 Y CB -0.036 38.430 38.460 0.010 0.000 1.000 318 Y HN 0.349 nan 8.280 nan 0.000 0.554 319 V N -4.272 115.725 119.914 0.139 0.000 3.578 319 V HA 0.536 4.659 4.120 0.005 0.000 0.290 319 V C 1.410 177.523 176.094 0.032 0.000 1.376 319 V CA 0.544 62.885 62.300 0.069 0.000 1.083 319 V CB 0.026 31.873 31.823 0.039 0.000 0.911 319 V HN 0.336 nan 8.190 nan 0.000 0.433 320 G N 0.391 109.205 108.800 0.024 0.000 2.136 320 G HA2 -0.064 3.899 3.960 0.005 0.000 0.242 320 G HA3 -0.064 3.899 3.960 0.005 0.000 0.242 320 G C 0.295 175.190 174.900 -0.008 0.000 0.989 320 G CA 0.175 45.276 45.100 0.002 0.000 0.682 320 G HN 1.775 nan 8.290 nan 0.000 0.522 321 A N 0.066 122.881 122.820 -0.009 0.000 2.343 321 A HA 0.825 5.148 4.320 0.005 0.000 0.305 321 A C 1.450 179.016 177.584 -0.029 0.000 1.308 321 A CA 0.985 53.009 52.037 -0.021 0.000 0.949 321 A CB 0.631 19.618 19.000 -0.022 0.000 1.148 321 A HN 1.723 nan 8.150 nan 0.000 0.545 322 A N 3.219 126.019 122.820 -0.033 0.000 2.066 322 A HA 0.111 4.435 4.320 0.005 0.000 0.218 322 A C 0.967 178.522 177.584 -0.048 0.000 1.157 322 A CA 1.054 53.069 52.037 -0.038 0.000 0.670 322 A CB -0.026 18.953 19.000 -0.035 0.000 0.804 322 A HN 0.713 nan 8.150 nan 0.000 0.453 323 K N -1.616 118.750 120.400 -0.057 0.000 2.477 323 K HA 0.416 4.739 4.320 0.005 0.000 0.255 323 K C -0.106 176.437 176.600 -0.095 0.000 0.952 323 K CA -0.867 55.373 56.287 -0.077 0.000 0.826 323 K CB 1.605 34.057 32.500 -0.080 0.000 1.331 323 K HN -0.041 nan 8.250 nan 0.000 0.437 324 L N 2.694 123.835 121.223 -0.136 0.000 2.127 324 L HA -0.140 4.203 4.340 0.005 0.000 0.211 324 L C 2.191 178.967 176.870 -0.156 0.000 1.089 324 L CA 1.955 56.679 54.840 -0.192 0.000 0.757 324 L CB -0.425 41.444 42.059 -0.316 0.000 0.899 324 L HN 0.733 nan 8.230 nan 0.000 0.434 325 K N -0.358 119.963 120.400 -0.132 0.000 2.160 325 K HA -0.219 4.104 4.320 0.005 0.000 0.206 325 K C 1.718 178.286 176.600 -0.053 0.000 1.047 325 K CA 1.920 58.155 56.287 -0.087 0.000 0.930 325 K CB -0.059 32.389 32.500 -0.087 0.000 0.720 325 K HN 0.550 nan 8.250 nan 0.000 0.450 326 E N 0.229 120.396 120.200 -0.055 0.000 2.371 326 E HA -0.117 4.237 4.350 0.005 0.000 0.194 326 E C 1.755 178.340 176.600 -0.027 0.000 1.012 326 E CA 0.120 56.499 56.400 -0.036 0.000 0.860 326 E CB 0.072 29.751 29.700 -0.035 0.000 0.811 326 E HN 0.179 nan 8.360 nan 0.000 0.502 327 L N 1.509 122.714 121.223 -0.030 0.000 2.017 327 L HA -0.205 4.138 4.340 0.005 0.000 0.208 327 L C 2.345 179.212 176.870 -0.005 0.000 1.073 327 L CA 2.220 57.052 54.840 -0.013 0.000 0.745 327 L CB -0.696 41.359 42.059 -0.006 0.000 0.894 327 L HN 0.075 nan 8.230 nan 0.000 0.432 328 S N -1.092 114.622 115.700 0.022 0.000 2.382 328 S HA -0.196 4.277 4.470 0.005 0.000 0.228 328 S C 2.155 176.751 174.600 -0.008 0.000 1.027 328 S CA 0.701 58.917 58.200 0.027 0.000 0.991 328 S CB -0.658 62.596 63.200 0.091 0.000 0.823 328 S HN 0.420 nan 8.310 nan 0.000 0.469 329 R N 1.491 121.988 120.500 -0.004 0.000 2.096 329 R HA 0.116 4.459 4.340 0.005 0.000 0.235 329 R C 2.070 178.354 176.300 -0.026 0.000 1.127 329 R CA 1.161 57.255 56.100 -0.011 0.000 0.968 329 R CB -0.410 29.884 30.300 -0.009 0.000 0.861 329 R HN 0.526 nan 8.270 nan 0.000 0.440 330 R N -0.310 120.170 120.500 -0.033 0.000 2.317 330 R HA 0.105 4.448 4.340 0.005 0.000 0.208 330 R C -0.001 176.257 176.300 -0.071 0.000 0.914 330 R CA 0.057 56.134 56.100 -0.038 0.000 1.060 330 R CB 0.501 30.787 30.300 -0.023 0.000 1.015 330 R HN -0.059 nan 8.270 nan 0.000 0.498 331 T N 1.168 115.650 114.554 -0.119 0.000 2.749 331 T HA 0.175 4.529 4.350 0.005 0.000 0.295 331 T C -0.079 174.456 174.700 -0.276 0.000 0.936 331 T CA 0.304 62.254 62.100 -0.250 0.000 1.060 331 T CB 1.600 70.233 68.868 -0.393 0.000 0.904 331 T HN -0.091 nan 8.240 nan 0.000 0.500 332 T N 4.542 118.949 114.554 -0.246 0.000 2.815 332 T HA 0.469 4.823 4.350 0.005 0.000 0.289 332 T C -0.600 174.027 174.700 -0.123 0.000 1.000 332 T CA -0.473 61.537 62.100 -0.150 0.000 0.958 332 T CB 0.178 69.017 68.868 -0.048 0.000 0.944 332 T HN 0.277 nan 8.240 nan 0.000 0.442 333 F N 2.853 122.829 119.950 0.043 0.000 2.384 333 F HA 0.554 5.085 4.527 0.006 0.000 0.338 333 F C 0.504 176.322 175.800 0.031 0.000 1.103 333 F CA -1.407 56.618 58.000 0.042 0.000 1.157 333 F CB 0.616 39.648 39.000 0.053 0.000 1.167 333 F HN 0.372 nan 8.300 nan 0.000 0.529 334 I N 3.205 123.927 120.570 0.254 0.000 2.378 334 I HA 0.375 4.548 4.170 0.005 0.000 0.291 334 I C -0.136 176.043 176.117 0.103 0.000 0.992 334 I CA -1.036 60.346 61.300 0.137 0.000 1.154 334 I CB 1.666 39.720 38.000 0.090 0.000 1.315 334 I HN 0.402 nan 8.210 nan 0.000 0.448 335 R N 5.047 125.587 120.500 0.067 0.000 2.438 335 R HA 0.567 4.910 4.340 0.005 0.000 0.287 335 R C -1.401 174.912 176.300 0.022 0.000 1.077 335 R CA -0.050 56.068 56.100 0.029 0.000 1.034 335 R CB 0.914 31.224 30.300 0.017 0.000 0.993 335 R HN 0.481 nan 8.270 nan 0.000 0.459 336 V N 4.100 124.020 119.914 0.010 0.000 2.680 336 V HA 0.368 4.491 4.120 0.005 0.000 0.309 336 V C 0.017 176.111 176.094 0.000 0.000 1.052 336 V CA -0.640 61.665 62.300 0.009 0.000 0.908 336 V CB 2.387 34.218 31.823 0.013 0.000 1.001 336 V HN 1.016 nan 8.190 nan 0.000 0.431 337 T N 0.000 114.554 114.554 0.001 0.000 3.816 337 T HA 0.000 4.353 4.350 0.005 0.000 0.228 337 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 337 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 337 T HN 0.000 nan 8.240 nan 0.000 0.658