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 2wgs_1_J DATA FIRST_RESID 4 DATA SEQUENCE KTPDDVFKLA KDEKVEYVDV RFCDLPGIMQ HFTIPASAFD KSVFDDGLAF DATA SEQUENCE DGSSIRGFQX XXXSDMLLLP DPETARIDPF RAAKTLNINF FVHDPFTLEP DATA SEQUENCE YSRDPRNIAR KAENYLISTG IADTAYFGAE AEFYIFDSVS FDSRANGSFY DATA SEQUENCE EVDAISGWWN TGAATEADGS PNRGYKVRHK GGYFPVAPND QYVDLRDKML DATA SEQUENCE TNLINSGFIL EKGHHEVGSG GQAEINYQFN SLLHAADDMQ LYKYIIKNTA DATA SEQUENCE WQNGKTVTFM PKPLFGDNGS GMHCHQSLWK DGAPLMYDET GYAGLSDTAR DATA SEQUENCE HYIGGLLHHA PSLLAFTNPT VNSYKRLVPG YEAPINLVYS QRNRSACVRI DATA SEQUENCE PITGSNPKAK RLEFRSPDSS GNPYLAFSAM LMAGLDGIKN KIEPQAPVDK DATA SEQUENCE DXXXXXXXXA ASIPQTPTQL SDVIDRLEAD HEYLTEGGVF TNDLIETWIS DATA SEQUENCE FKRENEIEPV NIRPHPYEFA LYYDV 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.553 176.600 -0.078 0.000 0.988 4 K CA 0.000 56.246 56.287 -0.068 0.000 0.838 4 K CB 0.000 32.447 32.500 -0.088 0.000 1.064 5 T N -1.223 113.264 114.554 -0.112 0.000 2.950 5 T HA 0.429 4.776 4.350 -0.005 0.000 0.288 5 T C -2.124 172.382 174.700 -0.323 0.000 1.035 5 T CA -2.090 59.907 62.100 -0.172 0.000 1.028 5 T CB 1.713 70.499 68.868 -0.138 0.000 1.109 5 T HN 0.084 nan 8.240 nan 0.000 0.514 6 P HA -0.139 nan 4.420 nan 0.000 0.216 6 P C 1.153 178.020 177.300 -0.722 0.000 1.154 6 P CA 1.212 63.636 63.100 -1.127 0.000 0.865 6 P CB -0.001 30.939 31.700 -1.267 0.000 0.789 7 D N -0.831 119.413 120.400 -0.260 0.000 2.144 7 D HA -0.152 4.485 4.640 -0.005 0.000 0.199 7 D C 1.480 177.761 176.300 -0.032 0.000 0.984 7 D CA 1.055 55.057 54.000 0.004 0.000 0.834 7 D CB -0.569 40.246 40.800 0.026 0.000 0.955 7 D HN 0.211 nan 8.370 nan 0.000 0.465 8 D N 0.540 120.880 120.400 -0.100 0.000 2.133 8 D HA -0.124 4.513 4.640 -0.005 0.000 0.195 8 D C 2.319 178.578 176.300 -0.068 0.000 0.997 8 D CA 0.590 54.547 54.000 -0.071 0.000 0.840 8 D CB -0.202 40.547 40.800 -0.084 0.000 0.947 8 D HN 0.121 nan 8.370 nan 0.000 0.452 9 V N 0.817 120.637 119.914 -0.158 0.000 2.307 9 V HA -0.219 3.899 4.120 -0.005 0.000 0.245 9 V C 2.235 178.335 176.094 0.010 0.000 1.045 9 V CA 1.251 63.488 62.300 -0.104 0.000 1.024 9 V CB -0.632 31.136 31.823 -0.092 0.000 0.651 9 V HN 0.024 nan 8.190 nan 0.000 0.449 10 F N 0.699 120.728 119.950 0.131 0.000 2.171 10 F HA -0.109 4.415 4.527 -0.005 0.000 0.300 10 F C 2.362 178.207 175.800 0.074 0.000 1.090 10 F CA 1.604 59.681 58.000 0.128 0.000 1.293 10 F CB -0.697 38.326 39.000 0.039 0.000 1.013 10 F HN 0.082 nan 8.300 nan 0.000 0.486 11 K N 0.413 120.934 120.400 0.201 0.000 2.057 11 K HA -0.178 4.139 4.320 -0.005 0.000 0.206 11 K C 2.165 178.812 176.600 0.079 0.000 1.050 11 K CA 1.066 57.420 56.287 0.111 0.000 0.935 11 K CB -0.443 32.094 32.500 0.062 0.000 0.715 11 K HN 0.209 nan 8.250 nan 0.000 0.439 12 L N 1.182 122.441 121.223 0.060 0.000 2.012 12 L HA -0.130 4.207 4.340 -0.005 0.000 0.210 12 L C 2.235 179.137 176.870 0.053 0.000 1.073 12 L CA 2.139 57.000 54.840 0.035 0.000 0.748 12 L CB -0.742 41.320 42.059 0.005 0.000 0.891 12 L HN 0.231 nan 8.230 nan 0.000 0.431 13 A N -0.739 122.143 122.820 0.103 0.000 1.883 13 A HA -0.292 4.025 4.320 -0.005 0.000 0.217 13 A C 2.483 180.124 177.584 0.096 0.000 1.186 13 A CA 2.226 54.333 52.037 0.116 0.000 0.624 13 A CB -0.640 18.504 19.000 0.240 0.000 0.822 13 A HN 0.502 nan 8.150 nan 0.000 0.444 14 K N -0.852 119.615 120.400 0.112 0.000 2.031 14 K HA -0.153 4.165 4.320 -0.005 0.000 0.205 14 K C 1.508 178.134 176.600 0.043 0.000 1.049 14 K CA 1.449 57.781 56.287 0.074 0.000 0.939 14 K CB -0.177 32.368 32.500 0.076 0.000 0.717 14 K HN 0.372 nan 8.250 nan 0.000 0.438 15 D N 0.867 121.290 120.400 0.039 0.000 2.123 15 D HA -0.147 4.490 4.640 -0.005 0.000 0.196 15 D C 1.514 177.821 176.300 0.012 0.000 0.992 15 D CA 1.106 55.118 54.000 0.021 0.000 0.833 15 D CB 0.013 40.823 40.800 0.016 0.000 0.954 15 D HN 0.218 nan 8.370 nan 0.000 0.455 16 E N 0.225 120.432 120.200 0.012 0.000 2.489 16 E HA 0.009 4.357 4.350 -0.005 0.000 0.193 16 E C 0.112 176.711 176.600 -0.002 0.000 1.057 16 E CA 0.002 56.403 56.400 0.001 0.000 0.866 16 E CB 0.253 29.950 29.700 -0.005 0.000 0.916 16 E HN 0.264 nan 8.360 nan 0.000 0.500 17 K N 0.268 120.670 120.400 0.004 0.000 3.150 17 K HA -0.139 4.178 4.320 -0.005 0.000 0.267 17 K C -0.520 176.066 176.600 -0.023 0.000 1.028 17 K CA 0.023 56.307 56.287 -0.006 0.000 0.753 17 K CB -1.575 30.919 32.500 -0.011 0.000 1.288 17 K HN -0.066 nan 8.250 nan 0.000 0.473 18 V N 1.187 121.093 119.914 -0.014 0.000 2.655 18 V HA -0.067 4.050 4.120 -0.005 0.000 0.300 18 V C 1.739 177.783 176.094 -0.082 0.000 1.044 18 V CA 0.721 63.001 62.300 -0.034 0.000 1.095 18 V CB 1.450 33.265 31.823 -0.013 0.000 0.952 18 V HN 0.436 nan 8.190 nan 0.000 0.485 19 E N 2.943 123.042 120.200 -0.168 0.000 2.201 19 E HA 0.088 4.435 4.350 -0.005 0.000 0.193 19 E C -0.599 175.667 176.600 -0.557 0.000 0.957 19 E CA 0.329 56.487 56.400 -0.402 0.000 0.858 19 E CB 0.459 29.837 29.700 -0.537 0.000 0.816 19 E HN 0.701 nan 8.360 nan 0.000 0.475 20 Y N -0.963 119.339 120.300 0.004 0.000 2.553 20 Y HA 0.453 5.000 4.550 -0.005 0.000 0.347 20 Y C -0.649 175.212 175.900 -0.064 0.000 1.019 20 Y CA -1.163 56.930 58.100 -0.011 0.000 1.032 20 Y CB 1.939 40.398 38.460 -0.002 0.000 1.284 20 Y HN -0.340 nan 8.280 nan 0.000 0.466 21 V N 1.738 121.703 119.914 0.084 0.000 2.487 21 V HA 0.297 4.414 4.120 -0.005 0.000 0.298 21 V C -1.113 174.908 176.094 -0.122 0.000 1.028 21 V CA -0.809 61.422 62.300 -0.116 0.000 0.860 21 V CB 1.740 33.369 31.823 -0.323 0.000 0.991 21 V HN 0.692 nan 8.190 nan 0.000 0.427 22 D N 3.373 123.690 120.400 -0.139 0.000 2.317 22 D HA 0.398 5.035 4.640 -0.005 0.000 0.234 22 D C -0.456 175.698 176.300 -0.244 0.000 1.112 22 D CA -0.068 53.836 54.000 -0.159 0.000 0.840 22 D CB 1.616 42.372 40.800 -0.074 0.000 1.078 22 D HN 0.279 nan 8.370 nan 0.000 0.486 23 V N 5.833 125.432 119.914 -0.524 0.000 2.372 23 V HA 0.333 4.450 4.120 -0.005 0.000 0.261 23 V C 0.552 176.339 176.094 -0.511 0.000 1.055 23 V CA -0.300 61.524 62.300 -0.793 0.000 0.930 23 V CB 0.307 31.103 31.823 -1.712 0.000 1.031 23 V HN 0.408 nan 8.190 nan 0.000 0.479 24 R N 5.240 125.652 120.500 -0.147 0.000 2.514 24 R HA 0.791 5.129 4.340 -0.005 0.000 0.301 24 R C -1.015 175.349 176.300 0.106 0.000 0.962 24 R CA -0.465 55.581 56.100 -0.091 0.000 0.882 24 R CB 2.168 32.385 30.300 -0.139 0.000 1.143 24 R HN 0.699 nan 8.270 nan 0.000 0.452 25 F N -1.563 118.331 119.950 -0.094 0.000 2.631 25 F HA 0.509 5.033 4.527 -0.004 0.000 0.308 25 F C -0.820 174.946 175.800 -0.056 0.000 1.097 25 F CA -1.373 56.582 58.000 -0.075 0.000 0.952 25 F CB 0.801 39.773 39.000 -0.047 0.000 1.307 25 F HN 0.399 nan 8.300 nan 0.000 0.450 26 C N 3.461 122.779 119.300 0.029 0.000 2.388 26 C HA 0.543 5.000 4.460 -0.005 0.000 0.362 26 C C -0.092 174.940 174.990 0.069 0.000 1.266 26 C CA -0.253 58.757 59.018 -0.014 0.000 2.028 26 C CB -0.298 27.417 27.740 -0.041 0.000 2.440 26 C HN 0.966 nan 8.230 nan 0.000 0.547 27 D N 3.502 123.929 120.400 0.045 0.000 2.466 27 D HA 0.102 4.739 4.640 -0.005 0.000 0.262 27 D C 0.898 177.257 176.300 0.098 0.000 1.177 27 D CA -0.680 53.379 54.000 0.099 0.000 1.035 27 D CB 0.331 41.175 40.800 0.074 0.000 1.105 27 D HN 0.355 nan 8.370 nan 0.000 0.551 28 L N 0.294 121.570 121.223 0.088 0.000 1.976 28 L HA -0.016 4.321 4.340 -0.005 0.000 0.209 28 L C -0.885 176.095 176.870 0.184 0.000 1.071 28 L CA 1.805 56.717 54.840 0.119 0.000 0.746 28 L CB -1.546 40.534 42.059 0.035 0.000 0.890 28 L HN 0.461 nan 8.230 nan 0.000 0.432 29 P HA -0.016 nan 4.420 nan 0.000 0.222 29 P C 0.692 178.084 177.300 0.154 0.000 1.147 29 P CA 1.904 65.023 63.100 0.031 0.000 0.790 29 P CB 0.016 31.682 31.700 -0.057 0.000 0.780 30 G N -1.666 107.207 108.800 0.121 0.000 2.200 30 G HA2 -0.094 3.863 3.960 -0.005 0.000 0.145 30 G HA3 -0.094 3.863 3.960 -0.005 0.000 0.145 30 G C -0.204 174.729 174.900 0.054 0.000 1.021 30 G CA -0.555 44.613 45.100 0.114 0.000 0.720 30 G HN 0.134 nan 8.290 nan 0.000 0.494 31 I N 2.332 122.920 120.570 0.029 0.000 2.331 31 I HA 0.428 4.595 4.170 -0.005 0.000 0.292 31 I C 0.748 176.831 176.117 -0.057 0.000 0.998 31 I CA -0.683 60.608 61.300 -0.014 0.000 1.267 31 I CB 1.170 39.163 38.000 -0.012 0.000 1.386 31 I HN -0.014 nan 8.210 nan 0.000 0.476 32 M N 5.559 125.104 119.600 -0.093 0.000 2.228 32 M HA 0.176 4.653 4.480 -0.005 0.000 0.351 32 M C 0.205 176.341 176.300 -0.273 0.000 1.233 32 M CA 0.029 55.221 55.300 -0.180 0.000 1.129 32 M CB 0.371 32.861 32.600 -0.183 0.000 1.604 32 M HN 0.438 nan 8.290 nan 0.000 0.457 33 Q N 2.281 121.780 119.800 -0.501 0.000 2.241 33 Q HA 0.628 4.965 4.340 -0.005 0.000 0.262 33 Q C -0.652 175.006 176.000 -0.570 0.000 1.014 33 Q CA -0.501 54.934 55.803 -0.613 0.000 0.885 33 Q CB 2.269 30.326 28.738 -1.136 0.000 1.311 33 Q HN 0.904 nan 8.270 nan 0.000 0.461 34 H N -1.687 117.111 119.070 -0.453 0.000 3.042 34 H HA 0.742 5.295 4.556 -0.005 0.000 0.346 34 H C -1.293 173.980 175.328 -0.092 0.000 1.294 34 H CA -0.994 54.864 56.048 -0.317 0.000 1.141 34 H CB 1.233 30.822 29.762 -0.287 0.000 1.872 34 H HN 0.504 nan 8.280 nan 0.000 0.541 35 F N -1.040 118.679 119.950 -0.385 0.000 2.664 35 F HA 0.798 5.322 4.527 -0.005 0.000 0.317 35 F C -1.552 174.054 175.800 -0.324 0.000 1.108 35 F CA -1.019 56.697 58.000 -0.474 0.000 0.957 35 F CB 1.841 40.531 39.000 -0.516 0.000 1.365 35 F HN 0.643 nan 8.300 nan 0.000 0.475 36 T N 2.789 117.292 114.554 -0.085 0.000 2.841 36 T HA 0.717 5.064 4.350 -0.005 0.000 0.283 36 T C -0.557 174.148 174.700 0.008 0.000 1.000 36 T CA -0.541 61.486 62.100 -0.122 0.000 0.977 36 T CB 1.592 70.364 68.868 -0.160 0.000 0.979 36 T HN 0.808 nan 8.240 nan 0.000 0.446 37 I N 0.157 120.741 120.570 0.023 0.000 2.740 37 I HA 0.748 4.915 4.170 -0.005 0.000 0.303 37 I C -2.825 173.427 176.117 0.225 0.000 1.044 37 I CA -3.362 58.014 61.300 0.127 0.000 1.064 37 I CB 2.306 40.395 38.000 0.147 0.000 1.249 37 I HN 0.287 nan 8.210 nan 0.000 0.433 38 P HA 0.091 nan 4.420 nan 0.000 0.271 38 P C 0.452 177.878 177.300 0.210 0.000 1.218 38 P CA -0.090 63.199 63.100 0.315 0.000 0.780 38 P CB 1.274 33.110 31.700 0.227 0.000 0.901 39 A N 3.258 126.158 122.820 0.134 0.000 1.940 39 A HA -0.201 4.116 4.320 -0.005 0.000 0.219 39 A C 2.148 179.848 177.584 0.192 0.000 1.176 39 A CA 2.354 54.476 52.037 0.142 0.000 0.631 39 A CB -1.793 17.239 19.000 0.054 0.000 0.814 39 A HN 0.660 nan 8.150 nan 0.000 0.446 40 S N -0.592 115.182 115.700 0.123 0.000 2.528 40 S HA 0.169 4.636 4.470 -0.005 0.000 0.244 40 S C 1.360 176.034 174.600 0.122 0.000 0.982 40 S CA 1.057 59.319 58.200 0.103 0.000 0.953 40 S CB -0.355 62.883 63.200 0.064 0.000 0.754 40 S HN 1.020 nan 8.310 nan 0.000 0.529 41 A N -0.079 122.845 122.820 0.173 0.000 2.430 41 A HA 0.519 4.837 4.320 -0.005 0.000 0.243 41 A C 0.083 177.819 177.584 0.253 0.000 1.254 41 A CA -0.544 51.596 52.037 0.171 0.000 0.914 41 A CB -0.202 18.893 19.000 0.159 0.000 0.998 41 A HN 0.495 nan 8.150 nan 0.000 0.515 42 F N 2.617 122.649 119.950 0.137 0.000 2.303 42 F HA 0.493 5.017 4.527 -0.004 0.000 0.368 42 F C -0.395 175.569 175.800 0.275 0.000 1.105 42 F CA -1.538 56.593 58.000 0.218 0.000 1.153 42 F CB 0.258 39.398 39.000 0.234 0.000 1.362 42 F HN 0.366 nan 8.300 nan 0.000 0.511 43 D N 2.946 123.272 120.400 -0.124 0.000 2.837 43 D HA 0.284 4.921 4.640 -0.005 0.000 0.294 43 D C 0.632 176.894 176.300 -0.064 0.000 1.158 43 D CA -0.684 53.174 54.000 -0.236 0.000 1.073 43 D CB 0.687 41.390 40.800 -0.162 0.000 1.419 43 D HN 0.193 nan 8.370 nan 0.000 0.584 44 K N -0.318 120.011 120.400 -0.119 0.000 2.103 44 K HA -0.115 4.202 4.320 -0.005 0.000 0.207 44 K C 1.869 178.558 176.600 0.149 0.000 1.048 44 K CA 1.722 58.079 56.287 0.115 0.000 0.930 44 K CB -0.337 32.157 32.500 -0.010 0.000 0.716 44 K HN 0.512 nan 8.250 nan 0.000 0.444 45 S N 0.563 116.300 115.700 0.061 0.000 2.500 45 S HA -0.073 4.394 4.470 -0.005 0.000 0.239 45 S C 1.986 176.633 174.600 0.078 0.000 0.989 45 S CA 0.837 59.074 58.200 0.061 0.000 0.951 45 S CB -0.397 62.823 63.200 0.033 0.000 0.759 45 S HN 0.005 nan 8.310 nan 0.000 0.523 46 V N 0.418 120.379 119.914 0.078 0.000 2.379 46 V HA -0.017 4.101 4.120 -0.005 0.000 0.245 46 V C 2.100 178.182 176.094 -0.021 0.000 1.044 46 V CA 1.604 63.929 62.300 0.041 0.000 1.036 46 V CB -0.947 30.867 31.823 -0.015 0.000 0.664 46 V HN 0.482 nan 8.190 nan 0.000 0.453 47 F N 0.396 120.356 119.950 0.017 0.000 2.259 47 F HA -0.064 4.460 4.527 -0.005 0.000 0.298 47 F C 2.231 178.035 175.800 0.007 0.000 1.088 47 F CA 1.315 59.317 58.000 0.003 0.000 1.358 47 F CB -0.253 38.734 39.000 -0.021 0.000 1.040 47 F HN 0.209 nan 8.300 nan 0.000 0.505 48 D N -0.175 120.332 120.400 0.180 0.000 2.144 48 D HA -0.085 4.553 4.640 -0.005 0.000 0.207 48 D C 1.526 177.852 176.300 0.043 0.000 0.970 48 D CA 1.344 55.399 54.000 0.092 0.000 0.853 48 D CB -0.349 40.494 40.800 0.072 0.000 1.007 48 D HN 0.218 nan 8.370 nan 0.000 0.469 49 D N -0.286 120.140 120.400 0.043 0.000 2.338 49 D HA 0.246 4.883 4.640 -0.005 0.000 0.208 49 D C 1.399 177.712 176.300 0.021 0.000 0.997 49 D CA 0.873 54.886 54.000 0.021 0.000 0.880 49 D CB 0.671 41.485 40.800 0.024 0.000 0.980 49 D HN 0.265 nan 8.370 nan 0.000 0.509 50 G N 0.287 109.116 108.800 0.049 0.000 2.728 50 G HA2 -0.164 3.793 3.960 -0.005 0.000 0.294 50 G HA3 -0.164 3.793 3.960 -0.005 0.000 0.294 50 G C -0.994 173.965 174.900 0.098 0.000 1.342 50 G CA -0.693 44.459 45.100 0.087 0.000 0.866 50 G HN 0.175 nan 8.290 nan 0.000 0.534 51 L N 0.422 121.717 121.223 0.119 0.000 2.322 51 L HA 0.712 5.049 4.340 -0.005 0.000 0.281 51 L C 0.940 177.854 176.870 0.074 0.000 1.014 51 L CA -0.577 54.325 54.840 0.103 0.000 0.815 51 L CB 1.836 43.962 42.059 0.112 0.000 1.247 51 L HN 1.169 nan 8.230 nan 0.000 0.421 52 A N 3.240 126.092 122.820 0.053 0.000 2.354 52 A HA 0.674 4.991 4.320 -0.005 0.000 0.269 52 A C -1.090 176.529 177.584 0.059 0.000 1.109 52 A CA 0.017 52.060 52.037 0.011 0.000 0.800 52 A CB 0.455 19.438 19.000 -0.029 0.000 1.045 52 A HN 0.522 nan 8.150 nan 0.000 0.489 53 F N 0.801 120.617 119.950 -0.224 0.000 2.628 53 F HA 0.351 4.875 4.527 -0.005 0.000 0.309 53 F C -0.457 175.170 175.800 -0.288 0.000 1.108 53 F CA -1.043 56.756 58.000 -0.335 0.000 0.971 53 F CB 1.565 40.297 39.000 -0.446 0.000 1.279 53 F HN 0.728 nan 8.300 nan 0.000 0.441 54 D N 2.451 122.288 120.400 -0.937 0.000 2.586 54 D HA 0.227 4.864 4.640 -0.005 0.000 0.234 54 D C 1.150 177.152 176.300 -0.498 0.000 1.132 54 D CA 1.476 55.074 54.000 -0.671 0.000 0.860 54 D CB 1.077 41.447 40.800 -0.718 0.000 1.159 54 D HN 0.758 nan 8.370 nan 0.000 0.490 55 G N 2.122 110.718 108.800 -0.340 0.000 3.042 55 G HA2 -0.086 3.871 3.960 -0.005 0.000 0.212 55 G HA3 -0.086 3.871 3.960 -0.005 0.000 0.212 55 G C 1.202 175.914 174.900 -0.315 0.000 1.166 55 G CA 0.224 45.140 45.100 -0.307 0.000 0.767 55 G HN 0.481 nan 8.290 nan 0.000 0.546 56 S N -0.115 115.415 115.700 -0.283 0.000 2.486 56 S HA 0.040 4.507 4.470 -0.005 0.000 0.220 56 S C 2.428 176.909 174.600 -0.199 0.000 1.011 56 S CA 1.170 59.207 58.200 -0.271 0.000 0.921 56 S CB 0.021 63.106 63.200 -0.192 0.000 0.785 56 S HN 0.249 nan 8.310 nan 0.000 0.517 57 S N 1.512 117.104 115.700 -0.180 0.000 2.377 57 S HA 0.179 4.647 4.470 -0.005 0.000 0.223 57 S C 1.665 176.353 174.600 0.147 0.000 1.030 57 S CA 0.806 58.988 58.200 -0.031 0.000 0.970 57 S CB -0.313 62.797 63.200 -0.151 0.000 0.830 57 S HN 0.493 nan 8.310 nan 0.000 0.473 58 I N 1.255 121.847 120.570 0.036 0.000 2.394 58 I HA -0.105 4.062 4.170 -0.005 0.000 0.251 58 I C 2.522 178.654 176.117 0.027 0.000 1.136 58 I CA 1.043 62.327 61.300 -0.027 0.000 1.425 58 I CB -0.138 37.690 38.000 -0.287 0.000 1.079 58 I HN 0.167 nan 8.210 nan 0.000 0.425 59 R N 0.214 120.632 120.500 -0.137 0.000 2.210 59 R HA 0.089 4.426 4.340 -0.005 0.000 0.203 59 R C 1.677 177.919 176.300 -0.097 0.000 1.010 59 R CA 0.797 56.774 56.100 -0.206 0.000 1.008 59 R CB 0.091 30.004 30.300 -0.645 0.000 0.923 59 R HN 0.473 nan 8.270 nan 0.000 0.469 60 G N 0.854 109.628 108.800 -0.043 0.000 2.199 60 G HA2 -0.299 3.659 3.960 -0.005 0.000 0.254 60 G HA3 -0.299 3.659 3.960 -0.005 0.000 0.254 60 G C 0.114 175.111 174.900 0.163 0.000 0.982 60 G CA 0.549 45.711 45.100 0.102 0.000 0.632 60 G HN 0.384 nan 8.290 nan 0.000 0.529 61 F N -0.690 119.318 119.950 0.096 0.000 2.611 61 F HA 0.938 5.462 4.527 -0.005 0.000 0.324 61 F C -0.052 175.777 175.800 0.049 0.000 1.061 61 F CA -1.696 56.353 58.000 0.081 0.000 0.954 61 F CB 0.887 39.945 39.000 0.097 0.000 1.301 61 F HN 0.068 nan 8.300 nan 0.000 0.482 68 D N 2.328 122.620 120.400 -0.180 0.000 2.304 68 D HA 0.607 5.244 4.640 -0.005 0.000 0.250 68 D C -0.404 175.726 176.300 -0.284 0.000 1.107 68 D CA 0.415 54.274 54.000 -0.235 0.000 0.885 68 D CB 0.676 41.351 40.800 -0.208 0.000 1.192 68 D HN 0.237 nan 8.370 nan 0.000 0.436 69 M N 2.180 121.626 119.600 -0.256 0.000 2.602 69 M HA 0.433 4.910 4.480 -0.005 0.000 0.312 69 M C -1.012 175.198 176.300 -0.150 0.000 1.181 69 M CA -1.034 54.122 55.300 -0.239 0.000 0.910 69 M CB 1.623 34.052 32.600 -0.286 0.000 1.723 69 M HN 0.277 nan 8.290 nan 0.000 0.459 70 L N 2.701 123.865 121.223 -0.098 0.000 2.322 70 L HA 0.640 4.978 4.340 -0.005 0.000 0.281 70 L C -1.616 175.298 176.870 0.073 0.000 1.014 70 L CA -0.196 54.634 54.840 -0.017 0.000 0.815 70 L CB 1.134 43.180 42.059 -0.021 0.000 1.247 70 L HN 0.615 nan 8.230 nan 0.000 0.421 71 L N 6.192 127.473 121.223 0.096 0.000 2.313 71 L HA 0.535 4.873 4.340 -0.005 0.000 0.283 71 L C -0.920 176.199 176.870 0.416 0.000 1.013 71 L CA -0.469 54.494 54.840 0.205 0.000 0.816 71 L CB 1.623 43.663 42.059 -0.032 0.000 1.236 71 L HN 0.506 nan 8.230 nan 0.000 0.419 72 L N 5.655 127.170 121.223 0.487 0.000 2.333 72 L HA 0.550 4.887 4.340 -0.005 0.000 0.280 72 L C -2.199 174.699 176.870 0.046 0.000 1.004 72 L CA -1.770 53.245 54.840 0.291 0.000 0.820 72 L CB 2.338 44.506 42.059 0.181 0.000 1.247 72 L HN 0.325 nan 8.230 nan 0.000 0.416 73 P HA 0.061 nan 4.420 nan 0.000 0.275 73 P C -1.320 175.726 177.300 -0.424 0.000 1.228 73 P CA -0.303 62.059 63.100 -1.230 0.000 0.786 73 P CB 1.179 31.978 31.700 -1.502 0.000 0.927 74 D N 3.613 123.793 120.400 -0.367 0.000 2.427 74 D HA 0.159 4.796 4.640 -0.005 0.000 0.226 74 D C -1.436 174.843 176.300 -0.035 0.000 1.076 74 D CA -2.602 51.385 54.000 -0.021 0.000 0.849 74 D CB 0.938 41.711 40.800 -0.046 0.000 1.052 74 D HN 0.110 nan 8.370 nan 0.000 0.515 75 P HA -0.174 nan 4.420 nan 0.000 0.219 75 P C 1.018 178.290 177.300 -0.046 0.000 1.146 75 P CA 0.795 63.956 63.100 0.102 0.000 0.808 75 P CB 0.579 32.334 31.700 0.091 0.000 0.779 76 E N 0.450 120.590 120.200 -0.101 0.000 2.268 76 E HA -0.112 4.236 4.350 -0.005 0.000 0.195 76 E C 1.614 178.049 176.600 -0.275 0.000 0.995 76 E CA 1.487 57.733 56.400 -0.255 0.000 0.836 76 E CB -0.925 28.447 29.700 -0.548 0.000 0.763 76 E HN 0.284 nan 8.360 nan 0.000 0.491 77 T N -2.547 111.883 114.554 -0.207 0.000 3.107 77 T HA 0.400 4.747 4.350 -0.005 0.000 0.249 77 T C 0.694 175.301 174.700 -0.155 0.000 1.096 77 T CA 0.081 62.073 62.100 -0.180 0.000 1.012 77 T CB 0.102 68.883 68.868 -0.145 0.000 0.977 77 T HN 0.180 nan 8.240 nan 0.000 0.527 78 A N 2.421 125.158 122.820 -0.139 0.000 2.492 78 A HA 0.609 4.926 4.320 -0.005 0.000 0.254 78 A C 0.204 177.719 177.584 -0.115 0.000 1.091 78 A CA -0.413 51.552 52.037 -0.120 0.000 0.768 78 A CB 0.142 19.090 19.000 -0.086 0.000 1.028 78 A HN 0.408 nan 8.150 nan 0.000 0.498 79 R N 2.304 122.740 120.500 -0.107 0.000 2.626 79 R HA 0.307 4.644 4.340 -0.005 0.000 0.274 79 R C -1.125 175.132 176.300 -0.071 0.000 1.031 79 R CA -0.930 55.119 56.100 -0.086 0.000 0.898 79 R CB 1.090 31.344 30.300 -0.076 0.000 1.222 79 R HN 0.611 nan 8.270 nan 0.000 0.455 80 I N 2.118 122.653 120.570 -0.059 0.000 2.598 80 I HA -0.023 4.144 4.170 -0.005 0.000 0.284 80 I C 0.901 176.991 176.117 -0.046 0.000 1.140 80 I CA 0.055 61.325 61.300 -0.050 0.000 1.420 80 I CB 0.080 38.051 38.000 -0.048 0.000 1.387 80 I HN 0.385 nan 8.210 nan 0.000 0.553 81 D N 9.677 130.064 120.400 -0.021 0.000 2.343 81 D HA 0.115 4.753 4.640 -0.005 0.000 0.255 81 D C -1.600 174.644 176.300 -0.093 0.000 1.187 81 D CA -1.263 52.748 54.000 0.018 0.000 0.875 81 D CB 1.691 42.556 40.800 0.109 0.000 1.136 81 D HN 0.306 nan 8.370 nan 0.000 0.469 82 P HA 0.051 nan 4.420 nan 0.000 0.249 82 P C 0.581 177.578 177.300 -0.504 0.000 1.229 82 P CA 0.265 63.066 63.100 -0.497 0.000 0.788 82 P CB 0.079 31.339 31.700 -0.733 0.000 1.072 83 F N -0.505 119.475 119.950 0.049 0.000 2.602 83 F HA 0.312 4.836 4.527 -0.004 0.000 0.284 83 F C 1.476 177.308 175.800 0.053 0.000 1.111 83 F CA -0.434 57.586 58.000 0.034 0.000 1.405 83 F CB -0.398 38.598 39.000 -0.008 0.000 1.121 83 F HN -0.289 nan 8.300 nan 0.000 0.603 84 R N 1.172 121.810 120.500 0.231 0.000 2.347 84 R HA 0.398 4.735 4.340 -0.005 0.000 0.304 84 R C 1.272 177.649 176.300 0.129 0.000 1.072 84 R CA 0.330 56.536 56.100 0.177 0.000 0.980 84 R CB 1.001 31.402 30.300 0.168 0.000 0.986 84 R HN 0.222 nan 8.270 nan 0.000 0.448 85 A N 4.503 127.396 122.820 0.122 0.000 1.865 85 A HA -0.094 4.223 4.320 -0.005 0.000 0.217 85 A C 0.920 178.562 177.584 0.096 0.000 1.191 85 A CA 1.608 53.704 52.037 0.098 0.000 0.623 85 A CB -0.537 18.518 19.000 0.093 0.000 0.826 85 A HN 0.777 nan 8.150 nan 0.000 0.444 86 A N -0.127 122.773 122.820 0.133 0.000 2.454 86 A HA 0.440 4.757 4.320 -0.005 0.000 0.260 86 A C 0.271 177.927 177.584 0.120 0.000 1.106 86 A CA -0.300 51.827 52.037 0.151 0.000 0.780 86 A CB -0.108 19.086 19.000 0.323 0.000 1.044 86 A HN 0.304 nan 8.150 nan 0.000 0.498 87 K N 2.125 122.551 120.400 0.043 0.000 2.430 87 K HA 0.209 4.526 4.320 -0.005 0.000 0.280 87 K C -0.370 176.248 176.600 0.030 0.000 1.063 87 K CA 0.986 57.284 56.287 0.019 0.000 1.071 87 K CB -0.100 32.391 32.500 -0.015 0.000 0.899 87 K HN 0.666 nan 8.250 nan 0.000 0.473 88 T N 4.550 119.132 114.554 0.046 0.000 2.861 88 T HA 0.396 4.743 4.350 -0.005 0.000 0.287 88 T C -1.384 173.312 174.700 -0.006 0.000 1.003 88 T CA -0.753 61.379 62.100 0.054 0.000 0.977 88 T CB 1.087 70.016 68.868 0.102 0.000 0.996 88 T HN 0.371 nan 8.240 nan 0.000 0.448 89 L N 3.812 125.005 121.223 -0.050 0.000 2.287 89 L HA 0.578 4.915 4.340 -0.005 0.000 0.287 89 L C -0.776 176.013 176.870 -0.135 0.000 1.022 89 L CA -0.447 54.330 54.840 -0.105 0.000 0.814 89 L CB 0.729 42.693 42.059 -0.158 0.000 1.217 89 L HN 0.435 nan 8.230 nan 0.000 0.420 90 N N 6.467 125.093 118.700 -0.122 0.000 2.438 90 N HA 0.582 5.319 4.740 -0.005 0.000 0.282 90 N C -1.004 174.423 175.510 -0.138 0.000 1.037 90 N CA -0.077 52.889 53.050 -0.139 0.000 0.942 90 N CB 1.628 40.014 38.487 -0.169 0.000 1.136 90 N HN 0.543 nan 8.380 nan 0.000 0.481 91 I N 1.169 121.680 120.570 -0.099 0.000 2.582 91 I HA 0.309 4.477 4.170 -0.005 0.000 0.292 91 I C -0.486 175.630 176.117 -0.001 0.000 1.066 91 I CA -1.040 60.198 61.300 -0.103 0.000 1.053 91 I CB 1.927 39.816 38.000 -0.186 0.000 1.241 91 I HN 0.170 nan 8.210 nan 0.000 0.421 92 N N 4.373 123.005 118.700 -0.113 0.000 2.524 92 N HA 0.579 5.316 4.740 -0.005 0.000 0.283 92 N C -1.119 174.270 175.510 -0.202 0.000 1.142 92 N CA 0.018 53.029 53.050 -0.065 0.000 0.984 92 N CB 0.999 39.401 38.487 -0.141 0.000 1.155 92 N HN 0.339 nan 8.380 nan 0.000 0.467 93 F N 0.179 119.983 119.950 -0.244 0.000 2.579 93 F HA 0.526 5.051 4.527 -0.005 0.000 0.324 93 F C -0.181 175.431 175.800 -0.313 0.000 1.058 93 F CA -0.965 56.909 58.000 -0.210 0.000 0.944 93 F CB 1.279 40.231 39.000 -0.080 0.000 1.245 93 F HN 0.223 nan 8.300 nan 0.000 0.477 94 F N 0.881 120.938 119.950 0.178 0.000 2.425 94 F HA 0.595 5.120 4.527 -0.004 0.000 0.331 94 F C -0.240 175.622 175.800 0.103 0.000 1.085 94 F CA -1.098 56.948 58.000 0.078 0.000 1.028 94 F CB 1.312 40.347 39.000 0.059 0.000 1.177 94 F HN -0.087 nan 8.300 nan 0.000 0.487 95 V N 3.111 123.123 119.914 0.163 0.000 2.407 95 V HA 0.306 4.423 4.120 -0.005 0.000 0.278 95 V C -0.189 175.877 176.094 -0.046 0.000 1.037 95 V CA -0.545 61.804 62.300 0.081 0.000 0.900 95 V CB 0.590 32.469 31.823 0.094 0.000 0.983 95 V HN 0.672 nan 8.190 nan 0.000 0.459 96 H N 1.870 120.974 119.070 0.057 0.000 2.747 96 H HA 0.330 4.884 4.556 -0.005 0.000 0.371 96 H C -0.827 174.468 175.328 -0.055 0.000 1.161 96 H CA -0.762 55.304 56.048 0.029 0.000 1.167 96 H CB 2.447 32.221 29.762 0.019 0.000 1.732 96 H HN 0.747 nan 8.280 nan 0.000 0.544 97 D N 2.050 122.491 120.400 0.069 0.000 2.390 97 D HA 0.042 4.679 4.640 -0.005 0.000 0.249 97 D C -1.561 174.649 176.300 -0.150 0.000 1.144 97 D CA -1.284 52.676 54.000 -0.067 0.000 0.880 97 D CB 1.386 42.203 40.800 0.027 0.000 1.182 97 D HN 0.162 nan 8.370 nan 0.000 0.451 98 P HA -0.071 nan 4.420 nan 0.000 0.216 98 P C 0.692 177.793 177.300 -0.332 0.000 1.153 98 P CA 0.980 63.824 63.100 -0.426 0.000 0.844 98 P CB 0.027 31.344 31.700 -0.638 0.000 0.787 99 F N 0.203 120.157 119.950 0.006 0.000 2.098 99 F HA -0.080 4.444 4.527 -0.005 0.000 0.294 99 F C 2.364 178.173 175.800 0.015 0.000 1.107 99 F CA 1.788 59.791 58.000 0.007 0.000 1.234 99 F CB -2.495 36.507 39.000 0.003 0.000 1.002 99 F HN -0.065 nan 8.300 nan 0.000 0.472 100 T N -2.274 112.405 114.554 0.208 0.000 3.081 100 T HA 0.153 4.500 4.350 -0.005 0.000 0.255 100 T C 1.217 175.972 174.700 0.092 0.000 1.113 100 T CA 0.250 62.434 62.100 0.141 0.000 1.082 100 T CB -0.465 68.490 68.868 0.146 0.000 0.939 100 T HN 0.318 nan 8.240 nan 0.000 0.506 101 L N -0.378 120.887 121.223 0.070 0.000 4.555 101 L HA -0.151 4.186 4.340 -0.005 0.000 0.431 101 L C -0.202 176.789 176.870 0.201 0.000 1.136 101 L CA 0.465 55.346 54.840 0.067 0.000 0.972 101 L CB -1.501 40.552 42.059 -0.010 0.000 1.999 101 L HN 0.421 nan 8.230 nan 0.000 0.900 102 E N 0.942 121.247 120.200 0.174 0.000 2.360 102 E HA 0.203 4.551 4.350 -0.005 0.000 0.269 102 E C -1.958 174.729 176.600 0.146 0.000 1.022 102 E CA -1.809 54.686 56.400 0.158 0.000 0.887 102 E CB 0.448 30.210 29.700 0.105 0.000 0.990 102 E HN 0.038 nan 8.360 nan 0.000 0.426 103 P HA -0.087 nan 4.420 nan 0.000 0.263 103 P C -0.431 176.825 177.300 -0.074 0.000 1.195 103 P CA 0.130 63.061 63.100 -0.283 0.000 0.762 103 P CB -0.041 31.513 31.700 -0.243 0.000 0.799 104 Y N 3.598 123.782 120.300 -0.193 0.000 2.544 104 Y HA 0.003 4.550 4.550 -0.005 0.000 0.330 104 Y C 1.469 177.316 175.900 -0.089 0.000 1.136 104 Y CA -0.187 57.855 58.100 -0.097 0.000 1.417 104 Y CB 0.273 38.685 38.460 -0.080 0.000 1.229 104 Y HN 0.429 nan 8.280 nan 0.000 0.532 105 S N 4.645 120.137 115.700 -0.346 0.000 2.555 105 S HA -0.020 4.447 4.470 -0.005 0.000 0.230 105 S C 1.220 175.494 174.600 -0.543 0.000 0.978 105 S CA 0.725 58.703 58.200 -0.369 0.000 0.934 105 S CB -0.146 62.935 63.200 -0.198 0.000 0.766 105 S HN 0.837 nan 8.310 nan 0.000 0.533 106 R N 0.741 120.618 120.500 -1.038 0.000 2.437 106 R HA 0.228 4.565 4.340 -0.005 0.000 0.257 106 R C -0.553 175.501 176.300 -0.410 0.000 0.927 106 R CA 0.036 55.723 56.100 -0.689 0.000 1.078 106 R CB 0.119 30.060 30.300 -0.597 0.000 1.161 106 R HN 0.325 nan 8.270 nan 0.000 0.529 107 D N 1.626 121.807 120.400 -0.366 0.000 2.336 107 D HA 0.089 4.727 4.640 -0.005 0.000 0.249 107 D C -1.749 174.442 176.300 -0.182 0.000 1.213 107 D CA -2.476 51.461 54.000 -0.105 0.000 0.870 107 D CB 1.640 42.456 40.800 0.027 0.000 1.076 107 D HN -0.156 nan 8.370 nan 0.000 0.483 108 P HA -0.145 nan 4.420 nan 0.000 0.217 108 P C 1.220 178.311 177.300 -0.348 0.000 1.148 108 P CA 1.114 64.077 63.100 -0.229 0.000 0.828 108 P CB 0.236 31.874 31.700 -0.104 0.000 0.783 109 R N -0.925 119.282 120.500 -0.488 0.000 2.081 109 R HA -0.083 4.254 4.340 -0.005 0.000 0.235 109 R C 1.979 178.266 176.300 -0.021 0.000 1.131 109 R CA 1.263 57.075 56.100 -0.479 0.000 0.960 109 R CB -0.870 29.059 30.300 -0.618 0.000 0.856 109 R HN 0.237 nan 8.270 nan 0.000 0.436 110 N N 1.047 119.766 118.700 0.032 0.000 2.104 110 N HA -0.150 4.587 4.740 -0.005 0.000 0.190 110 N C 1.859 177.290 175.510 -0.131 0.000 1.024 110 N CA 1.247 54.291 53.050 -0.009 0.000 0.853 110 N CB -0.227 38.199 38.487 -0.102 0.000 1.008 110 N HN 0.223 nan 8.380 nan 0.000 0.424 111 I N 0.927 121.358 120.570 -0.232 0.000 2.226 111 I HA -0.227 3.940 4.170 -0.005 0.000 0.245 111 I C 2.267 178.226 176.117 -0.264 0.000 1.100 111 I CA 1.010 62.090 61.300 -0.367 0.000 1.374 111 I CB -0.243 37.385 38.000 -0.619 0.000 1.057 111 I HN 0.066 nan 8.210 nan 0.000 0.413 112 A N 0.607 123.343 122.820 -0.141 0.000 1.902 112 A HA -0.240 4.077 4.320 -0.005 0.000 0.217 112 A C 2.426 180.011 177.584 0.000 0.000 1.181 112 A CA 1.753 53.776 52.037 -0.024 0.000 0.623 112 A CB -0.608 18.462 19.000 0.116 0.000 0.818 112 A HN 0.349 nan 8.150 nan 0.000 0.443 113 R N -0.109 120.399 120.500 0.014 0.000 2.073 113 R HA -0.116 4.221 4.340 -0.005 0.000 0.234 113 R C 2.117 178.392 176.300 -0.041 0.000 1.134 113 R CA 1.762 57.856 56.100 -0.009 0.000 0.952 113 R CB -0.254 30.015 30.300 -0.052 0.000 0.850 113 R HN 0.476 nan 8.270 nan 0.000 0.433 114 K N -0.143 120.212 120.400 -0.074 0.000 2.103 114 K HA -0.152 4.165 4.320 -0.005 0.000 0.207 114 K C 2.041 178.643 176.600 0.003 0.000 1.048 114 K CA 1.432 57.683 56.287 -0.060 0.000 0.930 114 K CB -0.149 32.278 32.500 -0.122 0.000 0.716 114 K HN 0.265 nan 8.250 nan 0.000 0.444 115 A N 1.541 124.355 122.820 -0.010 0.000 1.902 115 A HA -0.203 4.114 4.320 -0.005 0.000 0.217 115 A C 1.916 179.584 177.584 0.140 0.000 1.181 115 A CA 1.446 53.528 52.037 0.076 0.000 0.623 115 A CB -0.331 18.701 19.000 0.054 0.000 0.818 115 A HN 0.295 nan 8.150 nan 0.000 0.443 116 E N -0.126 120.121 120.200 0.079 0.000 2.051 116 E HA -0.179 4.169 4.350 -0.005 0.000 0.192 116 E C 1.790 178.424 176.600 0.058 0.000 0.991 116 E CA 1.160 57.599 56.400 0.066 0.000 0.799 116 E CB -0.216 29.496 29.700 0.020 0.000 0.748 116 E HN 0.538 nan 8.360 nan 0.000 0.449 117 N N 0.395 119.124 118.700 0.048 0.000 2.166 117 N HA -0.188 4.549 4.740 -0.005 0.000 0.186 117 N C 1.630 177.184 175.510 0.073 0.000 1.019 117 N CA 0.934 54.008 53.050 0.040 0.000 0.856 117 N CB -0.513 37.987 38.487 0.022 0.000 0.993 117 N HN 0.255 nan 8.380 nan 0.000 0.426 118 Y N 1.540 121.839 120.300 -0.000 0.000 2.145 118 Y HA -0.161 4.387 4.550 -0.005 0.000 0.286 118 Y C 2.289 178.206 175.900 0.027 0.000 1.145 118 Y CA 1.056 59.163 58.100 0.011 0.000 1.148 118 Y CB -0.661 37.807 38.460 0.014 0.000 0.981 118 Y HN 0.001 nan 8.280 nan 0.000 0.507 119 L N 0.604 121.834 121.223 0.012 0.000 1.997 119 L HA -0.280 4.057 4.340 -0.005 0.000 0.216 119 L C 2.291 179.092 176.870 -0.115 0.000 1.074 119 L CA 2.187 56.992 54.840 -0.058 0.000 0.763 119 L CB -0.995 41.106 42.059 0.071 0.000 0.890 119 L HN 0.405 nan 8.230 nan 0.000 0.434 120 I N -0.501 120.034 120.570 -0.058 0.000 2.118 120 I HA -0.370 3.797 4.170 -0.005 0.000 0.241 120 I C 2.647 178.712 176.117 -0.087 0.000 1.070 120 I CA 1.787 63.057 61.300 -0.049 0.000 1.327 120 I CB -0.613 37.376 38.000 -0.019 0.000 1.034 120 I HN 0.567 nan 8.210 nan 0.000 0.405 121 S N -0.101 115.528 115.700 -0.118 0.000 2.442 121 S HA -0.187 4.280 4.470 -0.005 0.000 0.236 121 S C 1.964 176.454 174.600 -0.183 0.000 1.007 121 S CA 1.538 59.665 58.200 -0.123 0.000 0.965 121 S CB -1.028 62.123 63.200 -0.082 0.000 0.773 121 S HN 0.629 nan 8.310 nan 0.000 0.504 122 T N -2.873 111.502 114.554 -0.299 0.000 3.088 122 T HA 0.377 4.724 4.350 -0.005 0.000 0.259 122 T C 1.831 176.454 174.700 -0.128 0.000 1.122 122 T CA 0.978 62.921 62.100 -0.261 0.000 1.095 122 T CB -0.803 67.850 68.868 -0.359 0.000 0.930 122 T HN 1.227 nan 8.240 nan 0.000 0.508 123 G N 1.352 110.094 108.800 -0.097 0.000 2.189 123 G HA2 -0.322 3.635 3.960 -0.005 0.000 0.267 123 G HA3 -0.322 3.635 3.960 -0.005 0.000 0.267 123 G C 0.846 175.727 174.900 -0.030 0.000 0.975 123 G CA 0.539 45.610 45.100 -0.049 0.000 0.644 123 G HN 0.599 nan 8.290 nan 0.000 0.537 124 I N 0.595 121.143 120.570 -0.037 0.000 2.226 124 I HA 0.247 4.414 4.170 -0.005 0.000 0.245 124 I C 1.650 177.779 176.117 0.019 0.000 1.100 124 I CA 1.688 62.988 61.300 -0.001 0.000 1.374 124 I CB -0.252 37.757 38.000 0.014 0.000 1.057 124 I HN 0.654 nan 8.210 nan 0.000 0.413 125 A N 0.214 123.046 122.820 0.021 0.000 2.581 125 A HA 0.421 4.738 4.320 -0.005 0.000 0.290 125 A C -0.785 176.821 177.584 0.038 0.000 1.119 125 A CA -0.196 51.868 52.037 0.046 0.000 0.670 125 A CB 0.704 19.750 19.000 0.077 0.000 1.280 125 A HN 0.200 nan 8.150 nan 0.000 0.425 126 D N -1.269 119.166 120.400 0.058 0.000 2.449 126 D HA 0.271 4.908 4.640 -0.005 0.000 0.210 126 D C 0.164 176.474 176.300 0.016 0.000 1.094 126 D CA 0.786 54.809 54.000 0.038 0.000 0.846 126 D CB 0.599 41.425 40.800 0.044 0.000 1.003 126 D HN 0.344 nan 8.370 nan 0.000 0.504 127 T N 0.106 114.667 114.554 0.012 0.000 2.971 127 T HA 0.724 5.071 4.350 -0.005 0.000 0.304 127 T C -1.154 173.447 174.700 -0.166 0.000 1.038 127 T CA -0.806 61.208 62.100 -0.144 0.000 1.007 127 T CB 1.918 70.604 68.868 -0.303 0.000 1.055 127 T HN 0.195 nan 8.240 nan 0.000 0.451 128 A N 2.777 125.495 122.820 -0.170 0.000 2.287 128 A HA 0.753 5.070 4.320 -0.005 0.000 0.317 128 A C -1.387 176.123 177.584 -0.124 0.000 1.220 128 A CA -0.605 51.402 52.037 -0.050 0.000 0.835 128 A CB 0.345 19.482 19.000 0.227 0.000 1.180 128 A HN 0.770 nan 8.150 nan 0.000 0.500 129 Y N 1.047 121.332 120.300 -0.024 0.000 2.330 129 Y HA 0.579 5.126 4.550 -0.005 0.000 0.336 129 Y C -0.500 175.278 175.900 -0.204 0.000 1.036 129 Y CA -0.339 57.739 58.100 -0.038 0.000 1.125 129 Y CB 1.361 39.666 38.460 -0.257 0.000 1.194 129 Y HN 0.579 nan 8.280 nan 0.000 0.469 130 F N 1.255 121.257 119.950 0.086 0.000 2.493 130 F HA 0.662 5.186 4.527 -0.005 0.000 0.329 130 F C 0.484 176.288 175.800 0.006 0.000 1.126 130 F CA -0.938 56.983 58.000 -0.131 0.000 0.937 130 F CB 2.119 40.766 39.000 -0.589 0.000 1.146 130 F HN 0.568 nan 8.300 nan 0.000 0.442 131 G N 1.669 110.557 108.800 0.146 0.000 2.470 131 G HA2 0.717 4.674 3.960 -0.005 0.000 0.320 131 G HA3 0.717 4.674 3.960 -0.005 0.000 0.320 131 G C -1.679 173.323 174.900 0.170 0.000 1.245 131 G CA -0.772 44.432 45.100 0.173 0.000 0.935 131 G HN 0.848 nan 8.290 nan 0.000 0.476 132 A N 2.370 125.234 122.820 0.073 0.000 2.386 132 A HA 0.815 5.132 4.320 -0.005 0.000 0.311 132 A C -0.482 177.057 177.584 -0.075 0.000 1.068 132 A CA -0.758 51.351 52.037 0.120 0.000 0.743 132 A CB 1.477 20.647 19.000 0.284 0.000 1.258 132 A HN 0.607 nan 8.150 nan 0.000 0.429 133 E N 1.284 121.511 120.200 0.044 0.000 2.149 133 E HA 0.519 4.866 4.350 -0.005 0.000 0.255 133 E C -0.626 175.982 176.600 0.013 0.000 0.888 133 E CA -0.484 55.899 56.400 -0.028 0.000 0.742 133 E CB 1.847 31.586 29.700 0.064 0.000 1.164 133 E HN 0.723 nan 8.360 nan 0.000 0.422 134 A N 3.814 126.676 122.820 0.070 0.000 2.287 134 A HA 0.383 4.700 4.320 -0.005 0.000 0.317 134 A C -0.220 177.615 177.584 0.420 0.000 1.220 134 A CA -0.661 51.550 52.037 0.291 0.000 0.835 134 A CB 0.698 19.983 19.000 0.475 0.000 1.180 134 A HN 0.560 nan 8.150 nan 0.000 0.500 135 E N 0.681 121.013 120.200 0.221 0.000 2.283 135 E HA 0.668 5.016 4.350 -0.005 0.000 0.267 135 E C -0.844 175.744 176.600 -0.020 0.000 1.045 135 E CA -0.181 56.220 56.400 0.002 0.000 0.884 135 E CB 1.341 30.951 29.700 -0.149 0.000 1.106 135 E HN 0.645 nan 8.360 nan 0.000 0.408 136 F N -1.521 118.193 119.950 -0.393 0.000 2.711 136 F HA 0.530 5.054 4.527 -0.005 0.000 0.313 136 F C -1.596 173.875 175.800 -0.549 0.000 1.141 136 F CA -1.262 56.350 58.000 -0.648 0.000 0.941 136 F CB 0.831 39.038 39.000 -1.322 0.000 1.349 136 F HN 0.271 nan 8.300 nan 0.000 0.464 137 Y N 1.530 121.693 120.300 -0.229 0.000 2.409 137 Y HA 0.703 5.250 4.550 -0.005 0.000 0.339 137 Y C -0.256 175.420 175.900 -0.373 0.000 1.033 137 Y CA -0.890 56.964 58.100 -0.412 0.000 1.094 137 Y CB 1.972 40.132 38.460 -0.499 0.000 1.210 137 Y HN 0.471 nan 8.280 nan 0.000 0.456 138 I N 4.241 124.570 120.570 -0.403 0.000 2.339 138 I HA 0.307 4.474 4.170 -0.005 0.000 0.290 138 I C -1.055 174.837 176.117 -0.375 0.000 0.994 138 I CA -0.295 60.830 61.300 -0.292 0.000 1.191 138 I CB 0.571 38.349 38.000 -0.370 0.000 1.343 138 I HN 0.361 nan 8.210 nan 0.000 0.458 139 F N 3.287 123.332 119.950 0.158 0.000 2.594 139 F HA 0.372 4.897 4.527 -0.005 0.000 0.335 139 F C 1.109 177.007 175.800 0.163 0.000 1.058 139 F CA -0.694 57.419 58.000 0.189 0.000 0.981 139 F CB 1.053 40.159 39.000 0.176 0.000 1.289 139 F HN 0.364 nan 8.300 nan 0.000 0.490 140 D N -0.455 120.182 120.400 0.394 0.000 2.301 140 D HA 0.087 4.724 4.640 -0.005 0.000 0.206 140 D C -0.015 176.378 176.300 0.154 0.000 0.979 140 D CA 0.877 55.006 54.000 0.216 0.000 0.874 140 D CB 0.377 41.279 40.800 0.171 0.000 0.968 140 D HN 0.372 nan 8.370 nan 0.000 0.510 141 S N -0.996 114.816 115.700 0.186 0.000 2.552 141 S HA 0.543 5.010 4.470 -0.005 0.000 0.272 141 S C -1.312 173.333 174.600 0.074 0.000 1.150 141 S CA -0.924 57.341 58.200 0.108 0.000 0.849 141 S CB 2.389 65.632 63.200 0.071 0.000 1.113 141 S HN -0.089 nan 8.310 nan 0.000 0.458 142 V N 1.516 121.474 119.914 0.074 0.000 2.808 142 V HA 0.927 5.044 4.120 -0.005 0.000 0.308 142 V C -1.108 175.020 176.094 0.055 0.000 1.099 142 V CA 0.411 62.756 62.300 0.075 0.000 0.920 142 V CB 1.832 33.743 31.823 0.146 0.000 1.014 142 V HN 1.796 nan 8.190 nan 0.000 0.425 143 S N 5.512 121.249 115.700 0.061 0.000 2.579 143 S HA 0.997 5.465 4.470 -0.005 0.000 0.272 143 S C -1.051 173.402 174.600 -0.246 0.000 1.141 143 S CA -0.635 57.484 58.200 -0.135 0.000 0.843 143 S CB 2.025 65.250 63.200 0.042 0.000 1.122 143 S HN 1.945 nan 8.310 nan 0.000 0.468 144 F N -1.419 118.207 119.950 -0.541 0.000 2.769 144 F HA 0.816 5.342 4.527 -0.003 0.000 0.313 144 F C -1.844 173.563 175.800 -0.656 0.000 1.146 144 F CA -0.866 56.549 58.000 -0.975 0.000 0.934 144 F CB 0.538 39.268 39.000 -0.450 0.000 1.283 144 F HN 0.838 nan 8.300 nan 0.000 0.443 145 D N -0.208 119.959 120.400 -0.389 0.000 2.665 145 D HA 0.607 5.244 4.640 -0.005 0.000 0.287 145 D C -1.732 174.584 176.300 0.027 0.000 1.266 145 D CA -0.657 53.327 54.000 -0.027 0.000 0.830 145 D CB 1.588 42.410 40.800 0.038 0.000 1.356 145 D HN 0.760 nan 8.370 nan 0.000 0.437 146 S N -0.441 115.292 115.700 0.055 0.000 2.776 146 S HA 0.658 5.126 4.470 -0.005 0.000 0.284 146 S C -1.070 173.558 174.600 0.046 0.000 1.160 146 S CA -0.687 57.539 58.200 0.043 0.000 1.051 146 S CB 0.370 63.585 63.200 0.025 0.000 1.037 146 S HN 0.508 nan 8.310 nan 0.000 0.485 147 R N 1.857 122.386 120.500 0.048 0.000 2.939 147 R HA 0.741 5.078 4.340 -0.005 0.000 0.254 147 R C 1.310 177.633 176.300 0.038 0.000 1.123 147 R CA -0.414 55.710 56.100 0.041 0.000 1.020 147 R CB 0.735 31.060 30.300 0.043 0.000 1.206 147 R HN 0.598 nan 8.270 nan 0.000 0.491 148 A N 1.000 123.841 122.820 0.034 0.000 1.933 148 A HA -0.176 4.141 4.320 -0.005 0.000 0.218 148 A C 1.184 178.796 177.584 0.047 0.000 1.175 148 A CA 1.863 53.925 52.037 0.040 0.000 0.628 148 A CB -0.473 18.548 19.000 0.034 0.000 0.814 148 A HN 0.790 nan 8.150 nan 0.000 0.444 149 N N -1.085 117.633 118.700 0.030 0.000 2.203 149 N HA 0.326 5.063 4.740 -0.005 0.000 0.207 149 N C 0.381 175.870 175.510 -0.035 0.000 1.130 149 N CA 0.925 53.987 53.050 0.019 0.000 0.861 149 N CB 0.586 39.081 38.487 0.014 0.000 1.005 149 N HN 0.460 nan 8.380 nan 0.000 0.507 150 G N -1.165 107.619 108.800 -0.027 0.000 2.413 150 G HA2 0.448 4.405 3.960 -0.005 0.000 0.292 150 G HA3 0.448 4.405 3.960 -0.005 0.000 0.292 150 G C -2.104 172.801 174.900 0.008 0.000 1.467 150 G CA -0.438 44.623 45.100 -0.064 0.000 0.795 150 G HN 0.148 nan 8.290 nan 0.000 0.518 151 S N -1.183 114.532 115.700 0.025 0.000 2.543 151 S HA 0.834 5.301 4.470 -0.005 0.000 0.274 151 S C -1.523 173.186 174.600 0.180 0.000 1.149 151 S CA -0.470 57.782 58.200 0.087 0.000 0.866 151 S CB 1.007 64.224 63.200 0.028 0.000 1.111 151 S HN 1.889 nan 8.310 nan 0.000 0.457 152 F N 2.508 122.462 119.950 0.006 0.000 2.713 152 F HA 0.854 5.379 4.527 -0.004 0.000 0.311 152 F C -1.759 174.120 175.800 0.132 0.000 1.141 152 F CA -1.123 56.875 58.000 -0.004 0.000 0.939 152 F CB 0.808 39.768 39.000 -0.066 0.000 1.325 152 F HN 0.689 nan 8.300 nan 0.000 0.453 153 Y N 0.422 120.635 120.300 -0.144 0.000 2.588 153 Y HA 0.834 5.381 4.550 -0.004 0.000 0.343 153 Y C -1.697 174.223 175.900 0.033 0.000 1.065 153 Y CA -1.164 56.800 58.100 -0.227 0.000 1.038 153 Y CB 2.105 40.449 38.460 -0.193 0.000 1.297 153 Y HN 0.950 nan 8.280 nan 0.000 0.467 154 E N 2.026 122.251 120.200 0.041 0.000 2.343 154 E HA 0.540 4.887 4.350 -0.005 0.000 0.288 154 E C -2.128 174.444 176.600 -0.046 0.000 0.907 154 E CA -0.842 55.501 56.400 -0.096 0.000 0.792 154 E CB 2.005 31.728 29.700 0.038 0.000 1.275 154 E HN 1.028 nan 8.360 nan 0.000 0.402 155 V N 0.890 120.674 119.914 -0.216 0.000 2.667 155 V HA 0.882 4.999 4.120 -0.005 0.000 0.308 155 V C -0.596 175.325 176.094 -0.288 0.000 1.048 155 V CA -0.547 61.501 62.300 -0.421 0.000 0.928 155 V CB 1.881 33.083 31.823 -1.035 0.000 1.004 155 V HN 0.734 nan 8.190 nan 0.000 0.444 156 D N 1.237 121.604 120.400 -0.056 0.000 2.602 156 D HA 0.852 5.489 4.640 -0.005 0.000 0.236 156 D C -1.057 175.533 176.300 0.483 0.000 1.209 156 D CA 0.218 54.403 54.000 0.308 0.000 0.831 156 D CB 2.424 43.352 40.800 0.215 0.000 1.478 156 D HN 1.247 nan 8.370 nan 0.000 0.438 157 A N 2.066 125.180 122.820 0.491 0.000 2.517 157 A HA 0.427 4.744 4.320 -0.005 0.000 0.297 157 A C 0.859 178.503 177.584 0.100 0.000 1.050 157 A CA -0.565 51.673 52.037 0.336 0.000 0.694 157 A CB 0.589 19.846 19.000 0.430 0.000 1.277 157 A HN 0.548 nan 8.150 nan 0.000 0.400 158 I N 1.451 122.059 120.570 0.063 0.000 2.145 158 I HA -0.318 3.849 4.170 -0.005 0.000 0.244 158 I C 2.461 178.520 176.117 -0.098 0.000 1.075 158 I CA 2.452 63.740 61.300 -0.021 0.000 1.332 158 I CB 0.065 38.050 38.000 -0.026 0.000 1.033 158 I HN 0.777 nan 8.210 nan 0.000 0.410 159 S N 0.217 115.862 115.700 -0.091 0.000 2.605 159 S HA 0.173 4.640 4.470 -0.005 0.000 0.217 159 S C 1.114 175.577 174.600 -0.229 0.000 0.958 159 S CA -0.109 58.022 58.200 -0.115 0.000 0.919 159 S CB -0.733 62.419 63.200 -0.079 0.000 0.780 159 S HN 0.334 nan 8.310 nan 0.000 0.507 160 G N 1.884 110.374 108.800 -0.517 0.000 2.353 160 G HA2 0.164 4.121 3.960 -0.005 0.000 0.239 160 G HA3 0.164 4.121 3.960 -0.005 0.000 0.239 160 G C 0.891 175.083 174.900 -1.181 0.000 1.295 160 G CA -0.267 44.039 45.100 -1.322 0.000 0.884 160 G HN 0.661 nan 8.290 nan 0.000 0.537 161 W N 1.582 122.454 121.300 -0.713 0.000 2.468 161 W HA -0.077 4.581 4.660 -0.003 0.000 0.262 161 W C 1.202 177.622 176.519 -0.165 0.000 1.241 161 W CA 0.544 57.717 57.345 -0.287 0.000 1.232 161 W CB -0.759 28.659 29.460 -0.070 0.000 1.124 161 W HN 0.816 nan 8.180 nan 0.000 0.597 162 W N 1.522 122.565 121.300 -0.428 0.000 3.180 162 W HA 0.239 4.895 4.660 -0.006 0.000 0.254 162 W C 0.783 177.227 176.519 -0.125 0.000 1.318 162 W CA 0.171 57.315 57.345 -0.335 0.000 1.608 162 W CB -1.406 27.694 29.460 -0.599 0.000 1.124 162 W HN -0.287 nan 8.180 nan 0.000 0.694 163 N N 0.691 119.189 118.700 -0.337 0.000 2.238 163 N HA -0.031 4.706 4.740 -0.005 0.000 0.222 163 N C 1.525 176.986 175.510 -0.081 0.000 1.133 163 N CA 1.140 54.088 53.050 -0.171 0.000 0.854 163 N CB 0.006 38.327 38.487 -0.276 0.000 1.041 163 N HN 0.329 nan 8.380 nan 0.000 0.510 164 T N -3.425 111.106 114.554 -0.039 0.000 2.929 164 T HA -0.056 4.292 4.350 -0.005 0.000 0.271 164 T C 1.755 176.454 174.700 -0.002 0.000 1.085 164 T CA 1.239 63.330 62.100 -0.015 0.000 1.125 164 T CB -0.170 68.704 68.868 0.010 0.000 0.874 164 T HN 0.138 nan 8.240 nan 0.000 0.494 165 G N 0.676 109.482 108.800 0.011 0.000 2.986 165 G HA2 0.498 4.455 3.960 -0.005 0.000 0.213 165 G HA3 0.498 4.455 3.960 -0.005 0.000 0.213 165 G C 0.609 175.514 174.900 0.009 0.000 1.156 165 G CA -0.021 45.088 45.100 0.015 0.000 0.763 165 G HN 0.819 nan 8.290 nan 0.000 0.547 166 A N 0.614 123.436 122.820 0.004 0.000 2.548 166 A HA 0.526 4.843 4.320 -0.005 0.000 0.247 166 A C 1.806 179.389 177.584 -0.000 0.000 1.067 166 A CA 0.642 52.681 52.037 0.002 0.000 0.757 166 A CB 0.427 19.425 19.000 -0.003 0.000 0.996 166 A HN 0.735 nan 8.150 nan 0.000 0.504 167 A N 2.811 125.631 122.820 0.001 0.000 1.898 167 A HA 0.250 4.567 4.320 -0.005 0.000 0.216 167 A C 1.408 178.991 177.584 -0.002 0.000 1.181 167 A CA 2.010 54.047 52.037 -0.000 0.000 0.620 167 A CB -0.553 18.447 19.000 -0.001 0.000 0.819 167 A HN 1.640 nan 8.150 nan 0.000 0.442 168 T N -3.547 111.006 114.554 -0.002 0.000 2.864 168 T HA 0.552 4.899 4.350 -0.005 0.000 0.299 168 T C -0.760 173.937 174.700 -0.004 0.000 1.166 168 T CA -0.996 61.102 62.100 -0.004 0.000 1.007 168 T CB 1.645 70.510 68.868 -0.004 0.000 1.219 168 T HN 0.118 nan 8.240 nan 0.000 0.506 169 E N 0.295 120.491 120.200 -0.006 0.000 2.397 169 E HA 0.415 4.762 4.350 -0.005 0.000 0.254 169 E C 1.643 178.242 176.600 -0.003 0.000 1.231 169 E CA 0.085 56.481 56.400 -0.006 0.000 0.954 169 E CB 0.390 30.083 29.700 -0.011 0.000 1.024 169 E HN 0.859 nan 8.360 nan 0.000 0.481 170 A N 1.428 124.250 122.820 0.002 0.000 1.986 170 A HA -0.203 4.114 4.320 -0.005 0.000 0.220 170 A C 1.310 178.892 177.584 -0.003 0.000 1.171 170 A CA 2.089 54.129 52.037 0.004 0.000 0.640 170 A CB -0.469 18.538 19.000 0.013 0.000 0.811 170 A HN 0.640 nan 8.150 nan 0.000 0.451 171 D N -2.322 118.074 120.400 -0.006 0.000 2.340 171 D HA 0.233 4.870 4.640 -0.005 0.000 0.220 171 D C 1.164 177.459 176.300 -0.009 0.000 1.039 171 D CA 0.926 54.920 54.000 -0.009 0.000 0.866 171 D CB -0.273 40.520 40.800 -0.012 0.000 0.913 171 D HN 0.744 nan 8.370 nan 0.000 0.523 172 G N 1.184 109.980 108.800 -0.008 0.000 2.176 172 G HA2 -0.321 3.636 3.960 -0.005 0.000 0.253 172 G HA3 -0.321 3.636 3.960 -0.005 0.000 0.253 172 G C 0.454 175.349 174.900 -0.007 0.000 0.979 172 G CA 0.462 45.558 45.100 -0.007 0.000 0.641 172 G HN 0.728 nan 8.290 nan 0.000 0.530 173 S N 0.483 116.178 115.700 -0.009 0.000 2.614 173 S HA 0.686 5.153 4.470 -0.005 0.000 0.265 173 S C -2.062 172.534 174.600 -0.007 0.000 1.303 173 S CA -0.908 57.287 58.200 -0.009 0.000 1.000 173 S CB 1.856 65.049 63.200 -0.012 0.000 0.935 173 S HN 0.183 nan 8.310 nan 0.000 0.551 174 P HA 0.255 nan 4.420 nan 0.000 0.274 174 P C -0.663 176.637 177.300 -0.001 0.000 1.231 174 P CA -0.587 62.512 63.100 -0.002 0.000 0.790 174 P CB 0.294 31.994 31.700 0.001 0.000 0.951 175 N N 2.178 120.879 118.700 0.001 0.000 2.452 175 N HA 0.021 4.758 4.740 -0.005 0.000 0.266 175 N C 0.457 175.977 175.510 0.017 0.000 1.175 175 N CA 0.321 53.373 53.050 0.003 0.000 0.945 175 N CB 0.081 38.567 38.487 -0.001 0.000 1.063 175 N HN 0.255 nan 8.380 nan 0.000 0.472 176 R N 2.392 122.910 120.500 0.030 0.000 2.397 176 R HA 0.216 4.554 4.340 -0.005 0.000 0.241 176 R C 1.037 177.417 176.300 0.133 0.000 0.914 176 R CA 0.157 56.297 56.100 0.067 0.000 1.071 176 R CB 0.104 30.436 30.300 0.052 0.000 1.116 176 R HN 0.830 nan 8.270 nan 0.000 0.524 177 G N 0.896 109.747 108.800 0.084 0.000 2.562 177 G HA2 -0.377 3.580 3.960 -0.005 0.000 0.250 177 G HA3 -0.377 3.580 3.960 -0.005 0.000 0.250 177 G C -0.234 174.769 174.900 0.172 0.000 1.269 177 G CA -0.000 45.139 45.100 0.066 0.000 0.919 177 G HN 0.380 nan 8.290 nan 0.000 0.574 178 Y N -0.551 119.751 120.300 0.005 0.000 3.929 178 Y HA -0.232 4.315 4.550 -0.005 0.000 0.225 178 Y C 1.965 177.868 175.900 0.006 0.000 1.200 178 Y CA 1.712 59.822 58.100 0.016 0.000 1.791 178 Y CB -1.540 36.923 38.460 0.005 0.000 1.561 178 Y HN 0.597 nan 8.280 nan 0.000 0.657 179 K N -0.298 120.139 120.400 0.062 0.000 2.276 179 K HA 0.220 4.538 4.320 -0.005 0.000 0.198 179 K C 0.951 177.573 176.600 0.037 0.000 1.052 179 K CA 0.672 56.975 56.287 0.028 0.000 0.984 179 K CB 0.482 32.959 32.500 -0.038 0.000 0.836 179 K HN 0.150 nan 8.250 nan 0.000 0.490 180 V N 2.884 122.784 119.914 -0.023 0.000 2.599 180 V HA 0.038 4.155 4.120 -0.005 0.000 0.300 180 V C -0.311 175.653 176.094 -0.217 0.000 1.034 180 V CA -0.313 61.918 62.300 -0.116 0.000 1.115 180 V CB 0.208 31.887 31.823 -0.240 0.000 0.934 180 V HN 0.163 nan 8.190 nan 0.000 0.485 181 R N 5.816 126.196 120.500 -0.200 0.000 2.347 181 R HA 0.351 4.688 4.340 -0.005 0.000 0.304 181 R C -0.192 175.898 176.300 -0.350 0.000 1.072 181 R CA -0.343 55.630 56.100 -0.212 0.000 0.980 181 R CB 0.291 30.448 30.300 -0.238 0.000 0.986 181 R HN 0.826 nan 8.270 nan 0.000 0.448 182 H N 2.174 121.184 119.070 -0.101 0.000 2.483 182 H HA 0.201 4.754 4.556 -0.005 0.000 0.338 182 H C 0.144 175.376 175.328 -0.161 0.000 1.152 182 H CA -0.449 55.529 56.048 -0.117 0.000 1.264 182 H CB 1.186 30.889 29.762 -0.097 0.000 1.510 182 H HN 0.169 nan 8.280 nan 0.000 0.530 183 K N 0.531 120.921 120.400 -0.017 0.000 2.382 183 K HA 0.116 4.434 4.320 -0.005 0.000 0.275 183 K C 1.047 177.564 176.600 -0.139 0.000 1.009 183 K CA 0.696 56.924 56.287 -0.097 0.000 0.970 183 K CB 0.887 33.348 32.500 -0.065 0.000 0.934 183 K HN 1.025 nan 8.250 nan 0.000 0.479 184 G N 0.803 109.452 108.800 -0.252 0.000 2.232 184 G HA2 -0.194 3.763 3.960 -0.005 0.000 0.226 184 G HA3 -0.194 3.763 3.960 -0.005 0.000 0.226 184 G C 0.330 175.022 174.900 -0.347 0.000 0.996 184 G CA -0.178 44.771 45.100 -0.252 0.000 0.626 184 G HN 0.928 nan 8.290 nan 0.000 0.509 185 G N -1.205 107.325 108.800 -0.450 0.000 2.684 185 G HA2 0.584 4.541 3.960 -0.005 0.000 0.289 185 G HA3 0.584 4.541 3.960 -0.005 0.000 0.289 185 G C -0.137 174.459 174.900 -0.507 0.000 1.416 185 G CA -0.116 44.725 45.100 -0.431 0.000 1.235 185 G HN 0.273 nan 8.290 nan 0.000 0.576 186 Y N 1.131 121.141 120.300 -0.484 0.000 2.517 186 Y HA 0.246 4.793 4.550 -0.005 0.000 0.281 186 Y C 0.743 176.168 175.900 -0.791 0.000 1.125 186 Y CA 0.047 57.681 58.100 -0.777 0.000 1.283 186 Y CB 0.425 38.144 38.460 -1.234 0.000 1.042 186 Y HN 0.459 nan 8.280 nan 0.000 0.547 187 F N 1.306 121.327 119.950 0.118 0.000 2.627 187 F HA 0.395 4.919 4.527 -0.005 0.000 0.329 187 F C -2.313 173.515 175.800 0.046 0.000 1.378 187 F CA -3.101 54.941 58.000 0.071 0.000 1.134 187 F CB -0.688 38.340 39.000 0.048 0.000 1.229 187 F HN -0.156 nan 8.300 nan 0.000 0.537 188 P HA 0.221 nan 4.420 nan 0.000 0.272 188 P C 0.125 177.491 177.300 0.110 0.000 1.230 188 P CA -0.171 62.994 63.100 0.108 0.000 0.788 188 P CB 1.537 33.295 31.700 0.096 0.000 0.949 189 V N -1.398 118.564 119.914 0.080 0.000 3.264 189 V HA 0.559 4.676 4.120 -0.005 0.000 0.304 189 V C 0.536 176.654 176.094 0.040 0.000 1.086 189 V CA -0.910 61.425 62.300 0.057 0.000 1.090 189 V CB -0.504 31.341 31.823 0.037 0.000 1.112 189 V HN 0.782 nan 8.190 nan 0.000 0.472 190 A N 2.494 125.320 122.820 0.010 0.000 2.520 190 A HA 0.454 4.772 4.320 -0.005 0.000 0.235 190 A C -0.993 176.536 177.584 -0.091 0.000 1.065 190 A CA -0.262 51.751 52.037 -0.040 0.000 0.764 190 A CB -0.684 18.285 19.000 -0.051 0.000 1.002 190 A HN 0.943 nan 8.150 nan 0.000 0.502 191 P HA 0.073 nan 4.420 nan 0.000 0.255 191 P C 0.493 177.716 177.300 -0.128 0.000 1.248 191 P CA 0.312 63.241 63.100 -0.285 0.000 0.807 191 P CB 0.019 31.347 31.700 -0.619 0.000 1.150 192 N N 0.114 118.847 118.700 0.056 0.000 2.149 192 N HA -0.132 4.605 4.740 -0.005 0.000 0.188 192 N C 0.724 176.298 175.510 0.108 0.000 1.019 192 N CA 1.051 54.209 53.050 0.179 0.000 0.857 192 N CB -0.469 38.144 38.487 0.210 0.000 0.997 192 N HN 0.113 nan 8.380 nan 0.000 0.426 193 D N 0.628 121.072 120.400 0.075 0.000 2.352 193 D HA 0.071 4.708 4.640 -0.005 0.000 0.245 193 D C -0.180 176.130 176.300 0.016 0.000 1.224 193 D CA 0.188 54.241 54.000 0.088 0.000 0.879 193 D CB 0.600 41.456 40.800 0.093 0.000 1.057 193 D HN 0.180 nan 8.370 nan 0.000 0.491 194 Q N 2.717 122.497 119.800 -0.034 0.000 2.247 194 Q HA 0.054 4.391 4.340 -0.005 0.000 0.204 194 Q C -0.164 175.549 176.000 -0.479 0.000 0.872 194 Q CA 0.024 55.664 55.803 -0.272 0.000 0.951 194 Q CB 0.550 29.072 28.738 -0.361 0.000 1.099 194 Q HN 0.589 nan 8.270 nan 0.000 0.501 195 Y N -1.960 118.347 120.300 0.010 0.000 2.682 195 Y HA 0.107 4.654 4.550 -0.005 0.000 0.251 195 Y C 1.433 177.345 175.900 0.019 0.000 1.172 195 Y CA -0.307 57.801 58.100 0.014 0.000 1.186 195 Y CB 0.623 39.090 38.460 0.012 0.000 1.216 195 Y HN -0.106 nan 8.280 nan 0.000 0.540 196 V N 0.097 120.074 119.914 0.104 0.000 2.252 196 V HA -0.320 3.798 4.120 -0.005 0.000 0.249 196 V C 1.758 177.896 176.094 0.073 0.000 1.056 196 V CA 2.392 64.740 62.300 0.079 0.000 1.022 196 V CB -0.180 31.667 31.823 0.040 0.000 0.641 196 V HN 0.392 nan 8.190 nan 0.000 0.445 197 D N -0.396 120.035 120.400 0.052 0.000 2.144 197 D HA -0.118 4.520 4.640 -0.005 0.000 0.200 197 D C 1.972 178.312 176.300 0.067 0.000 0.978 197 D CA 1.002 55.030 54.000 0.046 0.000 0.833 197 D CB -0.274 40.541 40.800 0.024 0.000 0.961 197 D HN 0.325 nan 8.370 nan 0.000 0.470 198 L N 1.315 122.594 121.223 0.095 0.000 2.017 198 L HA -0.113 4.224 4.340 -0.005 0.000 0.208 198 L C 2.200 179.141 176.870 0.118 0.000 1.073 198 L CA 1.654 56.564 54.840 0.116 0.000 0.745 198 L CB -0.350 41.810 42.059 0.170 0.000 0.894 198 L HN -0.145 nan 8.230 nan 0.000 0.432 199 R N -0.439 120.143 120.500 0.135 0.000 2.091 199 R HA -0.166 4.172 4.340 -0.005 0.000 0.238 199 R C 1.916 178.277 176.300 0.101 0.000 1.136 199 R CA 1.599 57.776 56.100 0.128 0.000 0.959 199 R CB -0.537 29.835 30.300 0.119 0.000 0.856 199 R HN 0.457 nan 8.270 nan 0.000 0.437 200 D N 0.445 120.894 120.400 0.083 0.000 2.149 200 D HA -0.142 4.496 4.640 -0.005 0.000 0.198 200 D C 1.722 178.057 176.300 0.059 0.000 0.990 200 D CA 1.263 55.302 54.000 0.065 0.000 0.839 200 D CB -0.052 40.779 40.800 0.052 0.000 0.948 200 D HN 0.180 nan 8.370 nan 0.000 0.460 201 K N -0.165 120.273 120.400 0.062 0.000 2.057 201 K HA -0.069 4.249 4.320 -0.005 0.000 0.207 201 K C 2.257 178.891 176.600 0.056 0.000 1.049 201 K CA 0.967 57.288 56.287 0.057 0.000 0.931 201 K CB -0.099 32.441 32.500 0.066 0.000 0.714 201 K HN 0.139 nan 8.250 nan 0.000 0.440 202 M N 0.656 120.293 119.600 0.061 0.000 2.086 202 M HA -0.195 4.282 4.480 -0.005 0.000 0.261 202 M C 2.258 178.575 176.300 0.028 0.000 1.067 202 M CA 1.461 56.784 55.300 0.037 0.000 1.116 202 M CB -0.300 32.323 32.600 0.038 0.000 1.348 202 M HN 0.188 nan 8.290 nan 0.000 0.407 203 L N -0.259 120.997 121.223 0.055 0.000 2.012 203 L HA -0.237 4.100 4.340 -0.005 0.000 0.210 203 L C 2.376 179.267 176.870 0.034 0.000 1.073 203 L CA 1.675 56.548 54.840 0.054 0.000 0.748 203 L CB -0.507 41.595 42.059 0.071 0.000 0.891 203 L HN 0.343 nan 8.230 nan 0.000 0.431 204 T N -0.166 114.408 114.554 0.033 0.000 2.720 204 T HA -0.164 4.183 4.350 -0.005 0.000 0.268 204 T C 1.621 176.327 174.700 0.010 0.000 1.037 204 T CA 1.536 63.650 62.100 0.023 0.000 1.144 204 T CB -0.282 68.598 68.868 0.021 0.000 0.864 204 T HN 0.350 nan 8.240 nan 0.000 0.444 205 N N 1.108 119.809 118.700 0.002 0.000 2.188 205 N HA 0.058 4.795 4.740 -0.005 0.000 0.184 205 N C 1.866 177.377 175.510 0.001 0.000 1.018 205 N CA 0.701 53.736 53.050 -0.025 0.000 0.858 205 N CB -0.487 37.983 38.487 -0.028 0.000 0.989 205 N HN 0.355 nan 8.380 nan 0.000 0.426 206 L N 0.630 121.843 121.223 -0.017 0.000 2.017 206 L HA -0.096 4.242 4.340 -0.005 0.000 0.208 206 L C 2.153 179.119 176.870 0.160 0.000 1.073 206 L CA 0.943 55.760 54.840 -0.038 0.000 0.745 206 L CB -0.423 41.464 42.059 -0.287 0.000 0.894 206 L HN 0.084 nan 8.230 nan 0.000 0.432 207 I N 0.094 120.716 120.570 0.086 0.000 2.208 207 I HA -0.302 3.865 4.170 -0.005 0.000 0.245 207 I C 2.033 178.187 176.117 0.062 0.000 1.097 207 I CA 1.201 62.552 61.300 0.085 0.000 1.363 207 I CB -0.471 37.560 38.000 0.052 0.000 1.051 207 I HN 0.351 nan 8.210 nan 0.000 0.413 208 N N 0.140 118.862 118.700 0.037 0.000 2.453 208 N HA -0.105 4.633 4.740 -0.005 0.000 0.183 208 N C 1.567 177.084 175.510 0.011 0.000 1.041 208 N CA 0.887 53.942 53.050 0.008 0.000 0.900 208 N CB -0.154 38.320 38.487 -0.021 0.000 0.961 208 N HN 0.130 nan 8.380 nan 0.000 0.443 209 S N -1.005 114.736 115.700 0.069 0.000 2.634 209 S HA 0.308 4.775 4.470 -0.005 0.000 0.221 209 S C 1.164 175.768 174.600 0.007 0.000 0.952 209 S CA 0.334 58.580 58.200 0.076 0.000 0.930 209 S CB -0.025 63.295 63.200 0.200 0.000 0.780 209 S HN 0.563 nan 8.310 nan 0.000 0.498 210 G N 0.843 109.637 108.800 -0.011 0.000 2.175 210 G HA2 -0.239 3.718 3.960 -0.005 0.000 0.244 210 G HA3 -0.239 3.718 3.960 -0.005 0.000 0.244 210 G C 0.007 174.787 174.900 -0.200 0.000 0.982 210 G CA -0.467 44.559 45.100 -0.122 0.000 0.641 210 G HN 0.445 nan 8.290 nan 0.000 0.527 211 F N 0.493 120.366 119.950 -0.128 0.000 2.484 211 F HA 0.550 5.075 4.527 -0.005 0.000 0.360 211 F C 1.191 176.919 175.800 -0.119 0.000 1.101 211 F CA -0.161 57.736 58.000 -0.172 0.000 1.251 211 F CB 0.650 39.510 39.000 -0.232 0.000 1.132 211 F HN -0.025 nan 8.300 nan 0.000 0.570 212 I N 4.865 125.443 120.570 0.013 0.000 2.312 212 I HA 0.202 4.369 4.170 -0.005 0.000 0.290 212 I C -0.841 175.231 176.117 -0.076 0.000 1.008 212 I CA -0.215 61.064 61.300 -0.035 0.000 1.226 212 I CB 0.764 38.710 38.000 -0.091 0.000 1.371 212 I HN 0.231 nan 8.210 nan 0.000 0.468 213 L N 7.314 128.535 121.223 -0.004 0.000 2.316 213 L HA 0.539 4.877 4.340 -0.005 0.000 0.280 213 L C -0.059 176.915 176.870 0.173 0.000 1.006 213 L CA -0.096 54.767 54.840 0.040 0.000 0.836 213 L CB 1.254 43.358 42.059 0.077 0.000 1.221 213 L HN 0.724 nan 8.230 nan 0.000 0.418 214 E N 1.787 122.244 120.200 0.429 0.000 2.580 214 E HA 0.342 4.689 4.350 -0.005 0.000 0.178 214 E C -0.525 176.121 176.600 0.076 0.000 0.738 214 E CA -0.995 55.527 56.400 0.202 0.000 0.967 214 E CB 1.481 31.255 29.700 0.123 0.000 1.942 214 E HN 0.267 nan 8.360 nan 0.000 0.376 215 K N 0.506 120.885 120.400 -0.035 0.000 2.491 215 K HA -0.020 4.297 4.320 -0.005 0.000 0.279 215 K C 0.372 176.790 176.600 -0.304 0.000 1.026 215 K CA 1.393 57.614 56.287 -0.110 0.000 1.070 215 K CB -0.020 32.432 32.500 -0.079 0.000 0.887 215 K HN 0.741 nan 8.250 nan 0.000 0.481 216 G N 3.192 111.852 108.800 -0.234 0.000 2.179 216 G HA2 -0.253 3.704 3.960 -0.005 0.000 0.260 216 G HA3 -0.253 3.704 3.960 -0.005 0.000 0.260 216 G C -0.447 174.164 174.900 -0.482 0.000 0.977 216 G CA 0.274 45.191 45.100 -0.304 0.000 0.641 216 G HN 0.830 nan 8.290 nan 0.000 0.533 217 H N 0.728 119.691 119.070 -0.179 0.000 2.459 217 H HA 0.727 5.280 4.556 -0.005 0.000 0.332 217 H C 0.526 175.733 175.328 -0.201 0.000 1.094 217 H CA -0.285 55.593 56.048 -0.283 0.000 1.224 217 H CB 0.965 30.661 29.762 -0.109 0.000 1.449 217 H HN 0.644 nan 8.280 nan 0.000 0.484 218 H N 0.645 119.791 119.070 0.127 0.000 3.008 218 H HA 0.343 4.896 4.556 -0.005 0.000 0.354 218 H C -1.142 174.216 175.328 0.050 0.000 1.252 218 H CA -1.089 54.992 56.048 0.056 0.000 1.117 218 H CB 2.105 31.861 29.762 -0.009 0.000 1.857 218 H HN 0.564 nan 8.280 nan 0.000 0.547 219 E N 1.933 122.260 120.200 0.212 0.000 2.133 219 E HA 0.452 4.799 4.350 -0.005 0.000 0.274 219 E C -1.332 175.293 176.600 0.043 0.000 0.930 219 E CA -0.776 55.706 56.400 0.136 0.000 0.770 219 E CB 1.668 31.433 29.700 0.108 0.000 1.104 219 E HN 0.423 nan 8.360 nan 0.000 0.403 220 V N 2.249 122.160 119.914 -0.005 0.000 2.735 220 V HA 0.793 4.910 4.120 -0.005 0.000 0.310 220 V C 0.226 176.266 176.094 -0.089 0.000 1.061 220 V CA -0.801 61.413 62.300 -0.144 0.000 0.913 220 V CB 1.912 33.542 31.823 -0.321 0.000 1.005 220 V HN 0.748 nan 8.190 nan 0.000 0.428 221 G N 0.653 109.448 108.800 -0.009 0.000 2.638 221 G HA2 0.617 4.574 3.960 -0.005 0.000 0.302 221 G HA3 0.617 4.574 3.960 -0.005 0.000 0.302 221 G C -1.244 173.786 174.900 0.217 0.000 1.365 221 G CA -0.588 44.531 45.100 0.032 0.000 0.987 221 G HN 0.798 nan 8.290 nan 0.000 0.495 222 S N 0.799 116.558 115.700 0.098 0.000 2.775 222 S HA 0.607 5.074 4.470 -0.005 0.000 0.277 222 S C 0.921 175.545 174.600 0.040 0.000 1.156 222 S CA 0.903 59.166 58.200 0.105 0.000 1.081 222 S CB 0.220 63.454 63.200 0.057 0.000 1.054 222 S HN 2.461 nan 8.310 nan 0.000 0.482 223 G N 4.462 113.332 108.800 0.116 0.000 2.651 223 G HA2 -0.310 3.647 3.960 -0.005 0.000 0.315 223 G HA3 -0.310 3.647 3.960 -0.005 0.000 0.315 223 G C 1.019 175.989 174.900 0.116 0.000 1.258 223 G CA 0.476 45.685 45.100 0.181 0.000 1.002 223 G HN 1.651 nan 8.290 nan 0.000 0.551 224 G N 0.235 109.068 108.800 0.055 0.000 2.920 224 G HA2 0.336 4.293 3.960 -0.005 0.000 0.208 224 G HA3 0.336 4.293 3.960 -0.005 0.000 0.208 224 G C 0.800 175.366 174.900 -0.557 0.000 1.159 224 G CA 1.280 46.181 45.100 -0.332 0.000 0.784 224 G HN 0.795 nan 8.290 nan 0.000 0.535 225 Q N 0.092 119.548 119.800 -0.574 0.000 2.259 225 Q HA 0.625 4.962 4.340 -0.005 0.000 0.246 225 Q C -0.528 175.050 176.000 -0.704 0.000 0.920 225 Q CA -0.359 54.874 55.803 -0.950 0.000 0.895 225 Q CB 1.335 29.466 28.738 -1.012 0.000 1.220 225 Q HN 0.196 nan 8.270 nan 0.000 0.439 226 A N 2.976 125.206 122.820 -0.983 0.000 2.609 226 A HA 0.659 4.976 4.320 -0.005 0.000 0.291 226 A C -1.705 175.331 177.584 -0.914 0.000 1.096 226 A CA -0.601 50.920 52.037 -0.860 0.000 0.684 226 A CB 2.119 20.623 19.000 -0.826 0.000 1.282 226 A HN 0.755 nan 8.150 nan 0.000 0.412 227 E N 0.390 120.376 120.200 -0.356 0.000 2.335 227 E HA 0.597 4.945 4.350 -0.005 0.000 0.280 227 E C -2.085 174.626 176.600 0.184 0.000 0.918 227 E CA -0.442 55.950 56.400 -0.013 0.000 0.765 227 E CB 1.634 31.323 29.700 -0.018 0.000 1.218 227 E HN 0.566 nan 8.360 nan 0.000 0.425 228 I N 4.529 125.334 120.570 0.391 0.000 2.468 228 I HA 0.276 4.443 4.170 -0.005 0.000 0.284 228 I C -0.347 175.890 176.117 0.200 0.000 1.038 228 I CA -0.962 60.530 61.300 0.319 0.000 1.083 228 I CB 1.322 39.549 38.000 0.379 0.000 1.223 228 I HN 0.424 nan 8.210 nan 0.000 0.443 229 N N 6.435 125.158 118.700 0.038 0.000 2.482 229 N HA 0.559 5.296 4.740 -0.005 0.000 0.279 229 N C -1.169 174.274 175.510 -0.111 0.000 1.182 229 N CA -0.320 52.621 53.050 -0.181 0.000 0.969 229 N CB 1.660 40.035 38.487 -0.187 0.000 1.201 229 N HN 0.517 nan 8.380 nan 0.000 0.523 230 Y N -3.560 116.612 120.300 -0.213 0.000 2.689 230 Y HA 0.353 4.900 4.550 -0.005 0.000 0.333 230 Y C -0.250 175.322 175.900 -0.548 0.000 1.208 230 Y CA -1.385 56.408 58.100 -0.513 0.000 1.055 230 Y CB 0.518 38.920 38.460 -0.097 0.000 1.304 230 Y HN 0.617 nan 8.280 nan 0.000 0.455 231 Q N 2.152 121.675 119.800 -0.462 0.000 2.330 231 Q HA 0.231 4.569 4.340 -0.005 0.000 0.279 231 Q C -0.359 175.591 176.000 -0.083 0.000 1.024 231 Q CA -0.441 55.213 55.803 -0.248 0.000 0.900 231 Q CB 0.355 28.910 28.738 -0.306 0.000 1.221 231 Q HN 0.590 nan 8.270 nan 0.000 0.396 232 F N 2.136 122.111 119.950 0.041 0.000 2.579 232 F HA 0.361 4.885 4.527 -0.005 0.000 0.311 232 F C 0.091 175.963 175.800 0.120 0.000 1.272 232 F CA -0.576 57.464 58.000 0.067 0.000 1.335 232 F CB 0.242 39.243 39.000 0.003 0.000 1.191 232 F HN 0.571 nan 8.300 nan 0.000 0.575 233 N N -1.671 117.321 118.700 0.487 0.000 2.927 233 N HA 0.230 4.967 4.740 -0.005 0.000 0.248 233 N C -1.652 174.191 175.510 0.554 0.000 1.443 233 N CA -0.202 53.096 53.050 0.413 0.000 0.870 233 N CB 1.955 40.599 38.487 0.262 0.000 1.444 233 N HN 0.907 nan 8.380 nan 0.000 0.519 234 S N 0.299 116.235 115.700 0.393 0.000 2.579 234 S HA 0.139 4.606 4.470 -0.005 0.000 0.275 234 S C 1.870 176.587 174.600 0.196 0.000 1.345 234 S CA -0.463 57.820 58.200 0.138 0.000 1.031 234 S CB 0.572 63.763 63.200 -0.014 0.000 0.892 234 S HN 0.618 nan 8.310 nan 0.000 0.529 235 L N 1.461 122.801 121.223 0.194 0.000 1.987 235 L HA -0.225 4.112 4.340 -0.005 0.000 0.230 235 L C 2.497 179.470 176.870 0.170 0.000 1.089 235 L CA 2.323 57.278 54.840 0.191 0.000 0.802 235 L CB -0.583 41.555 42.059 0.132 0.000 0.905 235 L HN 0.836 nan 8.230 nan 0.000 0.441 236 L N -0.529 120.742 121.223 0.080 0.000 1.990 236 L HA -0.310 4.027 4.340 -0.005 0.000 0.213 236 L C 2.308 179.290 176.870 0.186 0.000 1.072 236 L CA 2.268 57.172 54.840 0.106 0.000 0.755 236 L CB -0.873 41.171 42.059 -0.025 0.000 0.889 236 L HN 0.396 nan 8.230 nan 0.000 0.432 237 H N -1.162 118.016 119.070 0.181 0.000 2.495 237 H HA 0.091 4.644 4.556 -0.005 0.000 0.287 237 H C 2.138 177.556 175.328 0.150 0.000 1.033 237 H CA 0.461 56.590 56.048 0.135 0.000 1.307 237 H CB 0.015 29.830 29.762 0.089 0.000 1.401 237 H HN 0.561 nan 8.280 nan 0.000 0.555 238 A N 1.109 124.130 122.820 0.335 0.000 1.930 238 A HA -0.084 4.233 4.320 -0.005 0.000 0.217 238 A C 2.490 180.323 177.584 0.414 0.000 1.175 238 A CA 1.285 53.560 52.037 0.395 0.000 0.627 238 A CB -0.698 18.557 19.000 0.425 0.000 0.815 238 A HN 0.453 nan 8.150 nan 0.000 0.443 239 A N -0.100 122.879 122.820 0.265 0.000 1.897 239 A HA -0.123 4.194 4.320 -0.005 0.000 0.215 239 A C 1.780 179.170 177.584 -0.324 0.000 1.181 239 A CA 1.597 53.479 52.037 -0.259 0.000 0.620 239 A CB -0.502 18.066 19.000 -0.721 0.000 0.821 239 A HN 0.449 nan 8.150 nan 0.000 0.443 240 D N 0.509 120.900 120.400 -0.014 0.000 2.116 240 D HA -0.162 4.475 4.640 -0.005 0.000 0.193 240 D C 1.256 177.583 176.300 0.045 0.000 0.998 240 D CA 1.583 55.638 54.000 0.091 0.000 0.836 240 D CB -0.397 40.515 40.800 0.186 0.000 0.951 240 D HN 0.357 nan 8.370 nan 0.000 0.449 241 D N 0.059 120.504 120.400 0.075 0.000 2.149 241 D HA -0.155 4.482 4.640 -0.005 0.000 0.198 241 D C 1.982 178.456 176.300 0.290 0.000 0.990 241 D CA 0.655 54.707 54.000 0.085 0.000 0.839 241 D CB -0.252 40.611 40.800 0.105 0.000 0.948 241 D HN 0.147 nan 8.370 nan 0.000 0.460 242 M N 0.693 120.443 119.600 0.249 0.000 2.099 242 M HA -0.132 4.346 4.480 -0.005 0.000 0.262 242 M C 1.773 178.154 176.300 0.133 0.000 1.067 242 M CA 1.433 56.879 55.300 0.242 0.000 1.124 242 M CB -0.335 32.321 32.600 0.094 0.000 1.353 242 M HN -0.184 nan 8.290 nan 0.000 0.410 243 Q N -0.187 119.613 119.800 -0.000 0.000 2.096 243 Q HA -0.161 4.177 4.340 -0.005 0.000 0.204 243 Q C 2.204 178.253 176.000 0.081 0.000 0.982 243 Q CA 1.637 57.432 55.803 -0.013 0.000 0.850 243 Q CB -1.066 27.657 28.738 -0.024 0.000 0.901 243 Q HN 0.537 nan 8.270 nan 0.000 0.422 244 L N -0.099 121.219 121.223 0.159 0.000 2.109 244 L HA -0.145 4.192 4.340 -0.005 0.000 0.207 244 L C 2.247 179.321 176.870 0.340 0.000 1.086 244 L CA 1.504 56.496 54.840 0.255 0.000 0.760 244 L CB -0.806 41.396 42.059 0.238 0.000 0.910 244 L HN 0.154 nan 8.230 nan 0.000 0.437 245 Y N 0.630 121.044 120.300 0.190 0.000 2.097 245 Y HA -0.284 4.263 4.550 -0.004 0.000 0.282 245 Y C 2.409 178.279 175.900 -0.051 0.000 1.152 245 Y CA 2.266 60.334 58.100 -0.054 0.000 1.136 245 Y CB -0.221 38.248 38.460 0.015 0.000 0.975 245 Y HN 0.168 nan 8.280 nan 0.000 0.498 246 K N -1.139 119.185 120.400 -0.127 0.000 2.057 246 K HA -0.240 4.077 4.320 -0.005 0.000 0.207 246 K C 2.026 178.507 176.600 -0.199 0.000 1.049 246 K CA 1.712 57.743 56.287 -0.426 0.000 0.931 246 K CB -0.667 31.452 32.500 -0.635 0.000 0.714 246 K HN 0.424 nan 8.250 nan 0.000 0.440 247 Y N 1.577 121.777 120.300 -0.166 0.000 2.165 247 Y HA -0.202 4.345 4.550 -0.005 0.000 0.286 247 Y C 1.799 177.653 175.900 -0.077 0.000 1.155 247 Y CA 1.365 59.395 58.100 -0.116 0.000 1.164 247 Y CB -0.089 38.343 38.460 -0.048 0.000 0.978 247 Y HN -0.044 nan 8.280 nan 0.000 0.513 248 I N -0.753 119.808 120.570 -0.015 0.000 2.353 248 I HA -0.270 3.897 4.170 -0.005 0.000 0.248 248 I C 1.971 177.994 176.117 -0.157 0.000 1.119 248 I CA 0.487 61.811 61.300 0.041 0.000 1.417 248 I CB -0.251 37.811 38.000 0.102 0.000 1.078 248 I HN 0.212 nan 8.210 nan 0.000 0.421 249 I N 1.011 121.371 120.570 -0.349 0.000 2.202 249 I HA -0.254 3.913 4.170 -0.005 0.000 0.242 249 I C 2.396 178.293 176.117 -0.366 0.000 1.091 249 I CA 1.688 62.699 61.300 -0.481 0.000 1.368 249 I CB -1.164 36.294 38.000 -0.903 0.000 1.058 249 I HN 0.225 nan 8.210 nan 0.000 0.410 250 K N 0.587 120.806 120.400 -0.301 0.000 2.057 250 K HA -0.124 4.193 4.320 -0.005 0.000 0.207 250 K C 1.819 178.242 176.600 -0.295 0.000 1.049 250 K CA 1.226 57.383 56.287 -0.217 0.000 0.931 250 K CB -0.104 32.294 32.500 -0.172 0.000 0.714 250 K HN 0.365 nan 8.250 nan 0.000 0.440 251 N N 0.004 118.329 118.700 -0.624 0.000 2.376 251 N HA -0.051 4.686 4.740 -0.005 0.000 0.177 251 N C 1.571 176.635 175.510 -0.742 0.000 1.024 251 N CA 1.033 53.516 53.050 -0.946 0.000 0.893 251 N CB 0.045 37.394 38.487 -1.897 0.000 0.980 251 N HN 0.153 nan 8.380 nan 0.000 0.439 252 T N 1.457 115.776 114.554 -0.391 0.000 2.708 252 T HA -0.097 4.250 4.350 -0.005 0.000 0.266 252 T C 2.111 176.806 174.700 -0.008 0.000 1.037 252 T CA 1.399 63.509 62.100 0.016 0.000 1.146 252 T CB -0.259 68.665 68.868 0.093 0.000 0.865 252 T HN 0.291 nan 8.240 nan 0.000 0.435 253 A N 1.286 124.082 122.820 -0.039 0.000 1.883 253 A HA -0.132 4.185 4.320 -0.005 0.000 0.217 253 A C 2.176 179.789 177.584 0.049 0.000 1.186 253 A CA 1.367 53.417 52.037 0.022 0.000 0.624 253 A CB -1.154 17.862 19.000 0.027 0.000 0.822 253 A HN 0.714 nan 8.150 nan 0.000 0.444 254 W N 0.608 121.817 121.300 -0.151 0.000 2.335 254 W HA -0.195 4.462 4.660 -0.004 0.000 0.311 254 W C 2.134 178.599 176.519 -0.090 0.000 1.213 254 W CA 2.044 59.312 57.345 -0.127 0.000 1.274 254 W CB -0.341 28.999 29.460 -0.201 0.000 1.148 254 W HN 0.497 nan 8.180 nan 0.000 0.498 255 Q N -0.605 119.242 119.800 0.079 0.000 2.291 255 Q HA -0.129 4.208 4.340 -0.005 0.000 0.205 255 Q C 0.896 176.897 176.000 0.002 0.000 0.970 255 Q CA 0.859 56.694 55.803 0.055 0.000 0.876 255 Q CB -0.251 28.561 28.738 0.123 0.000 0.935 255 Q HN 0.322 nan 8.270 nan 0.000 0.455 256 N N -0.657 118.036 118.700 -0.010 0.000 2.321 256 N HA 0.092 4.829 4.740 -0.005 0.000 0.242 256 N C 0.208 175.688 175.510 -0.051 0.000 1.141 256 N CA 0.557 53.600 53.050 -0.012 0.000 0.864 256 N CB 1.418 39.921 38.487 0.027 0.000 1.100 256 N HN 0.264 nan 8.380 nan 0.000 0.510 257 G N 1.143 109.861 108.800 -0.137 0.000 2.153 257 G HA2 -0.259 3.699 3.960 -0.005 0.000 0.252 257 G HA3 -0.259 3.699 3.960 -0.005 0.000 0.252 257 G C 0.199 175.009 174.900 -0.149 0.000 0.994 257 G CA 0.451 45.444 45.100 -0.179 0.000 0.698 257 G HN 0.221 nan 8.290 nan 0.000 0.521 258 K N -0.854 119.478 120.400 -0.115 0.000 2.316 258 K HA 0.834 5.152 4.320 -0.005 0.000 0.234 258 K C -0.497 176.102 176.600 -0.002 0.000 1.054 258 K CA -0.208 56.073 56.287 -0.011 0.000 0.879 258 K CB 1.713 34.262 32.500 0.082 0.000 1.252 258 K HN 0.279 nan 8.250 nan 0.000 0.471 259 T N -0.211 114.422 114.554 0.132 0.000 3.071 259 T HA 0.405 4.752 4.350 -0.005 0.000 0.311 259 T C -1.496 173.362 174.700 0.262 0.000 1.042 259 T CA -0.554 61.697 62.100 0.251 0.000 1.028 259 T CB 1.023 70.060 68.868 0.282 0.000 1.068 259 T HN 0.149 nan 8.240 nan 0.000 0.451 260 V N 3.979 124.026 119.914 0.221 0.000 2.547 260 V HA 0.792 4.910 4.120 -0.005 0.000 0.299 260 V C 0.418 176.634 176.094 0.203 0.000 1.040 260 V CA -0.521 61.866 62.300 0.145 0.000 0.913 260 V CB 2.000 33.809 31.823 -0.023 0.000 0.992 260 V HN 1.002 nan 8.190 nan 0.000 0.449 261 T N 3.404 118.085 114.554 0.212 0.000 2.861 261 T HA 0.518 4.865 4.350 -0.005 0.000 0.287 261 T C -0.160 174.625 174.700 0.142 0.000 1.003 261 T CA -0.263 61.980 62.100 0.240 0.000 0.977 261 T CB 0.716 69.760 68.868 0.294 0.000 0.996 261 T HN 0.379 nan 8.240 nan 0.000 0.448 262 F N 3.782 123.840 119.950 0.180 0.000 2.692 262 F HA 0.327 4.851 4.527 -0.005 0.000 0.303 262 F C 1.352 177.247 175.800 0.158 0.000 1.114 262 F CA -0.606 57.508 58.000 0.189 0.000 1.361 262 F CB 0.086 39.171 39.000 0.142 0.000 1.063 262 F HN 0.518 nan 8.300 nan 0.000 0.550 263 M N -0.156 119.596 119.600 0.253 0.000 2.245 263 M HA 0.223 4.700 4.480 -0.005 0.000 0.344 263 M C -1.989 174.398 176.300 0.145 0.000 1.170 263 M CA -1.374 54.020 55.300 0.157 0.000 1.135 263 M CB 0.338 32.981 32.600 0.072 0.000 1.574 263 M HN -0.233 nan 8.290 nan 0.000 0.452 264 P HA -0.078 nan 4.420 nan 0.000 0.218 264 P C -0.275 177.068 177.300 0.071 0.000 1.148 264 P CA 1.639 64.785 63.100 0.075 0.000 0.822 264 P CB 0.135 31.841 31.700 0.012 0.000 0.784 265 K N -1.240 119.183 120.400 0.037 0.000 2.950 265 K HA 0.202 4.519 4.320 -0.005 0.000 0.199 265 K C -2.310 174.268 176.600 -0.036 0.000 1.144 265 K CA -1.410 54.888 56.287 0.019 0.000 0.983 265 K CB 0.481 32.985 32.500 0.007 0.000 1.187 265 K HN -0.126 nan 8.250 nan 0.000 0.595 266 P HA 0.008 nan 4.420 nan 0.000 0.226 266 P C -0.256 176.979 177.300 -0.109 0.000 1.161 266 P CA 0.350 63.383 63.100 -0.112 0.000 0.804 266 P CB 0.714 32.407 31.700 -0.013 0.000 0.829 267 L N 0.073 121.238 121.223 -0.097 0.000 2.313 267 L HA 0.406 4.744 4.340 -0.005 0.000 0.283 267 L C -0.055 176.886 176.870 0.117 0.000 1.013 267 L CA -1.357 53.471 54.840 -0.020 0.000 0.816 267 L CB 1.361 43.399 42.059 -0.034 0.000 1.236 267 L HN -0.165 nan 8.230 nan 0.000 0.419 268 F N 2.977 122.933 119.950 0.010 0.000 2.438 268 F HA 0.514 5.038 4.527 -0.005 0.000 0.356 268 F C 1.070 176.936 175.800 0.110 0.000 1.099 268 F CA -0.095 57.928 58.000 0.038 0.000 1.185 268 F CB 0.929 39.949 39.000 0.033 0.000 1.115 268 F HN 0.686 nan 8.300 nan 0.000 0.526 269 G N 3.731 112.208 108.800 -0.538 0.000 2.182 269 G HA2 -0.209 3.749 3.960 -0.005 0.000 0.248 269 G HA3 -0.209 3.749 3.960 -0.005 0.000 0.248 269 G C -0.595 174.255 174.900 -0.082 0.000 1.042 269 G CA 0.229 45.047 45.100 -0.469 0.000 0.775 269 G HN 0.880 nan 8.290 nan 0.000 0.501 270 D N -1.119 119.295 120.400 0.024 0.000 2.596 270 D HA 0.388 5.025 4.640 -0.005 0.000 0.262 270 D C -0.055 176.309 176.300 0.105 0.000 1.210 270 D CA -0.770 53.311 54.000 0.135 0.000 0.873 270 D CB 1.074 42.095 40.800 0.369 0.000 1.408 270 D HN 0.020 nan 8.370 nan 0.000 0.441 271 N N -0.313 118.468 118.700 0.136 0.000 2.412 271 N HA 0.278 5.015 4.740 -0.005 0.000 0.254 271 N C 0.201 175.819 175.510 0.180 0.000 1.232 271 N CA 0.481 53.586 53.050 0.092 0.000 0.880 271 N CB 0.717 39.223 38.487 0.031 0.000 1.076 271 N HN 0.389 nan 8.380 nan 0.000 0.458 272 G N 1.120 109.975 108.800 0.093 0.000 2.616 272 G HA2 0.287 4.244 3.960 -0.005 0.000 0.268 272 G HA3 0.287 4.244 3.960 -0.005 0.000 0.268 272 G C -0.826 174.145 174.900 0.119 0.000 1.213 272 G CA -0.471 44.700 45.100 0.118 0.000 0.926 272 G HN 0.539 nan 8.290 nan 0.000 0.523 273 S N -0.632 115.142 115.700 0.125 0.000 2.474 273 S HA 0.634 5.102 4.470 -0.005 0.000 0.321 273 S C 0.501 175.134 174.600 0.056 0.000 1.080 273 S CA -0.339 57.907 58.200 0.076 0.000 1.106 273 S CB 1.280 64.557 63.200 0.129 0.000 0.984 273 S HN 0.947 nan 8.310 nan 0.000 0.464 274 G N 1.689 110.483 108.800 -0.010 0.000 2.509 274 G HA2 0.693 4.650 3.960 -0.005 0.000 0.328 274 G HA3 0.693 4.650 3.960 -0.005 0.000 0.328 274 G C -0.971 173.906 174.900 -0.038 0.000 1.194 274 G CA -0.744 44.339 45.100 -0.029 0.000 0.967 274 G HN 0.608 nan 8.290 nan 0.000 0.488 275 M N 1.463 121.070 119.600 0.011 0.000 2.035 275 M HA 0.329 4.806 4.480 -0.005 0.000 0.286 275 M C -1.102 175.278 176.300 0.134 0.000 0.907 275 M CA -0.520 54.825 55.300 0.075 0.000 0.935 275 M CB 0.560 33.268 32.600 0.180 0.000 1.557 275 M HN 0.699 nan 8.290 nan 0.000 0.426 276 H N 3.002 122.128 119.070 0.094 0.000 2.767 276 H HA 0.236 4.789 4.556 -0.005 0.000 0.316 276 H C -0.641 174.746 175.328 0.099 0.000 1.059 276 H CA -0.555 55.523 56.048 0.049 0.000 1.461 276 H CB 0.618 30.399 29.762 0.030 0.000 1.475 276 H HN 0.638 nan 8.280 nan 0.000 0.531 277 C N 5.308 124.732 119.300 0.206 0.000 2.264 277 C HA 0.179 4.636 4.460 -0.005 0.000 0.322 277 C C 0.317 175.341 174.990 0.056 0.000 1.210 277 C CA -0.898 58.253 59.018 0.222 0.000 1.539 277 C CB -0.762 27.202 27.740 0.372 0.000 2.167 277 C HN 0.824 nan 8.230 nan 0.000 0.463 278 H N 2.376 121.467 119.070 0.035 0.000 2.610 278 H HA 0.358 4.911 4.556 -0.005 0.000 0.336 278 H C -0.306 174.863 175.328 -0.265 0.000 1.087 278 H CA 0.326 56.328 56.048 -0.077 0.000 1.405 278 H CB 1.103 30.820 29.762 -0.075 0.000 1.460 278 H HN 0.657 nan 8.280 nan 0.000 0.538 279 Q N 1.263 120.907 119.800 -0.260 0.000 2.345 279 Q HA 0.424 4.761 4.340 -0.005 0.000 0.275 279 Q C -1.153 174.592 176.000 -0.426 0.000 1.063 279 Q CA -0.859 54.599 55.803 -0.575 0.000 0.819 279 Q CB 2.891 31.237 28.738 -0.654 0.000 1.356 279 Q HN 0.793 nan 8.270 nan 0.000 0.418 280 S N 1.197 116.674 115.700 -0.370 0.000 2.547 280 S HA 0.688 5.155 4.470 -0.005 0.000 0.270 280 S C -1.462 173.146 174.600 0.014 0.000 1.150 280 S CA -0.836 57.263 58.200 -0.168 0.000 0.850 280 S CB 0.917 64.148 63.200 0.051 0.000 1.118 280 S HN 0.493 nan 8.310 nan 0.000 0.461 281 L N 1.297 122.550 121.223 0.050 0.000 2.325 281 L HA 0.725 5.062 4.340 -0.005 0.000 0.278 281 L C -1.241 175.814 176.870 0.308 0.000 1.023 281 L CA -0.507 54.428 54.840 0.159 0.000 0.811 281 L CB 1.301 43.395 42.059 0.059 0.000 1.249 281 L HN 0.738 nan 8.230 nan 0.000 0.431 282 W N 1.884 123.198 121.300 0.023 0.000 2.936 282 W HA 0.598 5.255 4.660 -0.005 0.000 0.338 282 W C -0.494 176.048 176.519 0.038 0.000 1.121 282 W CA -0.681 56.705 57.345 0.068 0.000 1.209 282 W CB 1.836 31.418 29.460 0.203 0.000 1.420 282 W HN 0.195 nan 8.180 nan 0.000 0.516 283 K N 2.038 122.556 120.400 0.197 0.000 2.482 283 K HA 0.207 4.524 4.320 -0.005 0.000 0.251 283 K C -0.682 175.993 176.600 0.126 0.000 0.936 283 K CA -0.428 55.935 56.287 0.127 0.000 0.791 283 K CB 1.327 33.859 32.500 0.053 0.000 1.213 283 K HN 0.583 nan 8.250 nan 0.000 0.428 284 D N 3.034 123.508 120.400 0.124 0.000 2.686 284 D HA -0.203 4.434 4.640 -0.005 0.000 0.235 284 D C 0.600 176.991 176.300 0.153 0.000 1.160 284 D CA 1.728 55.794 54.000 0.110 0.000 0.645 284 D CB -1.033 39.806 40.800 0.065 0.000 1.039 284 D HN 1.098 nan 8.370 nan 0.000 0.423 285 G N -1.329 107.624 108.800 0.254 0.000 2.168 285 G HA2 -0.125 3.832 3.960 -0.005 0.000 0.263 285 G HA3 -0.125 3.832 3.960 -0.005 0.000 0.263 285 G C 0.345 175.502 174.900 0.427 0.000 0.977 285 G CA 0.839 46.153 45.100 0.356 0.000 0.659 285 G HN 1.204 nan 8.290 nan 0.000 0.533 286 A N 0.393 123.347 122.820 0.225 0.000 2.350 286 A HA 0.906 5.223 4.320 -0.005 0.000 0.324 286 A C -2.153 175.036 177.584 -0.657 0.000 1.118 286 A CA -1.485 50.464 52.037 -0.146 0.000 0.783 286 A CB 2.126 21.065 19.000 -0.102 0.000 1.236 286 A HN 0.139 nan 8.150 nan 0.000 0.457 287 P HA 0.250 nan 4.420 nan 0.000 0.274 287 P C -0.124 176.776 177.300 -0.666 0.000 1.231 287 P CA -0.026 62.108 63.100 -1.610 0.000 0.790 287 P CB 0.943 31.882 31.700 -1.268 0.000 0.951 288 L N 0.992 121.921 121.223 -0.490 0.000 2.858 288 L HA 0.194 4.531 4.340 -0.005 0.000 0.251 288 L C 1.814 178.590 176.870 -0.158 0.000 1.149 288 L CA 0.136 54.839 54.840 -0.229 0.000 0.955 288 L CB -0.076 41.901 42.059 -0.136 0.000 1.289 288 L HN 0.222 nan 8.230 nan 0.000 0.542 289 M N -0.980 118.520 119.600 -0.166 0.000 2.465 289 M HA 0.122 4.599 4.480 -0.005 0.000 0.249 289 M C 0.335 176.613 176.300 -0.037 0.000 1.130 289 M CA 0.472 55.710 55.300 -0.102 0.000 1.067 289 M CB -0.328 32.208 32.600 -0.106 0.000 1.394 289 M HN 0.012 nan 8.290 nan 0.000 0.483 290 Y N 1.557 121.759 120.300 -0.163 0.000 2.320 290 Y HA 0.407 4.954 4.550 -0.005 0.000 0.324 290 Y C -0.722 175.114 175.900 -0.106 0.000 1.190 290 Y CA -0.561 57.462 58.100 -0.128 0.000 1.215 290 Y CB 0.803 39.183 38.460 -0.134 0.000 1.221 290 Y HN 0.023 nan 8.280 nan 0.000 0.486 291 D N 3.825 123.700 120.400 -0.875 0.000 2.688 291 D HA 0.105 4.742 4.640 -0.005 0.000 0.210 291 D C -0.187 175.607 176.300 -0.844 0.000 1.333 291 D CA -0.293 53.298 54.000 -0.681 0.000 0.920 291 D CB 1.201 41.810 40.800 -0.318 0.000 1.554 291 D HN 0.802 nan 8.370 nan 0.000 0.579 292 E N 0.682 120.464 120.200 -0.697 0.000 2.160 292 E HA -0.165 4.183 4.350 -0.005 0.000 0.195 292 E C 1.712 178.173 176.600 -0.232 0.000 0.991 292 E CA 1.764 57.930 56.400 -0.391 0.000 0.810 292 E CB 0.109 29.744 29.700 -0.109 0.000 0.742 292 E HN 0.612 nan 8.360 nan 0.000 0.466 293 T N -1.225 113.212 114.554 -0.195 0.000 3.014 293 T HA 0.050 4.397 4.350 -0.005 0.000 0.263 293 T C 1.190 175.836 174.700 -0.090 0.000 1.078 293 T CA 0.356 62.390 62.100 -0.110 0.000 1.135 293 T CB -0.192 68.627 68.868 -0.082 0.000 0.895 293 T HN 0.123 nan 8.240 nan 0.000 0.480 294 G N 0.291 109.015 108.800 -0.127 0.000 2.572 294 G HA2 0.396 4.353 3.960 -0.005 0.000 0.261 294 G HA3 0.396 4.353 3.960 -0.005 0.000 0.261 294 G C -0.784 174.103 174.900 -0.020 0.000 1.197 294 G CA -0.875 44.188 45.100 -0.061 0.000 0.870 294 G HN 0.495 nan 8.290 nan 0.000 0.548 295 Y N 1.263 121.544 120.300 -0.032 0.000 2.620 295 Y HA 0.262 4.809 4.550 -0.005 0.000 0.330 295 Y C 1.065 176.975 175.900 0.017 0.000 1.186 295 Y CA 0.526 58.625 58.100 -0.001 0.000 1.467 295 Y CB 0.417 38.893 38.460 0.027 0.000 1.262 295 Y HN 1.381 nan 8.280 nan 0.000 0.550 296 A N 3.968 126.280 122.820 -0.846 0.000 2.798 296 A HA -0.141 4.176 4.320 -0.005 0.000 0.282 296 A C 1.571 179.005 177.584 -0.250 0.000 1.464 296 A CA 1.465 53.127 52.037 -0.624 0.000 0.844 296 A CB -2.377 16.163 19.000 -0.768 0.000 1.006 296 A HN 2.626 nan 8.150 nan 0.000 0.577 297 G N -2.807 105.861 108.800 -0.220 0.000 2.160 297 G HA2 -0.182 3.775 3.960 -0.005 0.000 0.251 297 G HA3 -0.182 3.775 3.960 -0.005 0.000 0.251 297 G C -0.048 174.694 174.900 -0.263 0.000 1.008 297 G CA 0.516 45.458 45.100 -0.264 0.000 0.724 297 G HN 1.481 nan 8.290 nan 0.000 0.514 298 L N 1.597 122.719 121.223 -0.167 0.000 2.282 298 L HA 0.573 4.911 4.340 -0.005 0.000 0.288 298 L C 1.318 178.104 176.870 -0.140 0.000 1.033 298 L CA -0.286 54.486 54.840 -0.112 0.000 0.807 298 L CB 1.616 43.659 42.059 -0.028 0.000 1.209 298 L HN 0.397 nan 8.230 nan 0.000 0.423 299 S N 0.560 116.173 115.700 -0.145 0.000 2.617 299 S HA 0.083 4.550 4.470 -0.005 0.000 0.259 299 S C 0.638 175.148 174.600 -0.150 0.000 1.301 299 S CA -0.519 57.597 58.200 -0.140 0.000 0.984 299 S CB 0.924 64.055 63.200 -0.116 0.000 0.954 299 S HN 0.615 nan 8.310 nan 0.000 0.572 300 D N 0.962 121.270 120.400 -0.154 0.000 2.144 300 D HA -0.027 4.610 4.640 -0.005 0.000 0.199 300 D C 2.021 178.165 176.300 -0.259 0.000 0.984 300 D CA 1.764 55.609 54.000 -0.258 0.000 0.834 300 D CB -0.910 39.806 40.800 -0.139 0.000 0.955 300 D HN 0.725 nan 8.370 nan 0.000 0.465 301 T N 0.347 114.856 114.554 -0.075 0.000 2.821 301 T HA -0.074 4.274 4.350 -0.005 0.000 0.267 301 T C 2.026 176.738 174.700 0.020 0.000 1.046 301 T CA 1.333 63.449 62.100 0.026 0.000 1.139 301 T CB -0.255 68.628 68.868 0.026 0.000 0.871 301 T HN 0.179 nan 8.240 nan 0.000 0.454 302 A N 1.912 124.696 122.820 -0.061 0.000 1.858 302 A HA -0.094 4.223 4.320 -0.005 0.000 0.216 302 A C 2.325 179.862 177.584 -0.080 0.000 1.190 302 A CA 1.803 53.795 52.037 -0.075 0.000 0.617 302 A CB -0.651 18.284 19.000 -0.109 0.000 0.827 302 A HN 0.416 nan 8.150 nan 0.000 0.443 303 R N -1.027 119.371 120.500 -0.171 0.000 2.091 303 R HA -0.200 4.137 4.340 -0.005 0.000 0.238 303 R C 2.011 178.216 176.300 -0.157 0.000 1.136 303 R CA 2.029 57.984 56.100 -0.241 0.000 0.959 303 R CB -0.488 29.656 30.300 -0.260 0.000 0.856 303 R HN 0.789 nan 8.270 nan 0.000 0.437 304 H N -1.910 117.141 119.070 -0.032 0.000 2.389 304 H HA -0.160 4.394 4.556 -0.005 0.000 0.299 304 H C 1.705 177.032 175.328 -0.001 0.000 1.081 304 H CA 1.453 57.489 56.048 -0.021 0.000 1.345 304 H CB -0.110 29.648 29.762 -0.006 0.000 1.393 304 H HN 0.286 nan 8.280 nan 0.000 0.520 305 Y N 1.268 121.584 120.300 0.027 0.000 2.128 305 Y HA -0.266 4.281 4.550 -0.005 0.000 0.284 305 Y C 2.271 178.128 175.900 -0.072 0.000 1.154 305 Y CA 1.551 59.642 58.100 -0.015 0.000 1.149 305 Y CB -0.224 38.214 38.460 -0.036 0.000 0.976 305 Y HN 0.082 nan 8.280 nan 0.000 0.505 306 I N -0.331 120.301 120.570 0.104 0.000 2.163 306 I HA -0.342 3.825 4.170 -0.005 0.000 0.243 306 I C 2.672 178.737 176.117 -0.086 0.000 1.085 306 I CA 1.488 62.748 61.300 -0.067 0.000 1.347 306 I CB -1.086 36.702 38.000 -0.353 0.000 1.044 306 I HN 0.401 nan 8.210 nan 0.000 0.408 307 G N 0.545 109.306 108.800 -0.066 0.000 2.469 307 G HA2 -0.235 3.722 3.960 -0.005 0.000 0.219 307 G HA3 -0.235 3.722 3.960 -0.005 0.000 0.219 307 G C 1.708 176.581 174.900 -0.045 0.000 1.150 307 G CA 0.947 46.027 45.100 -0.034 0.000 0.763 307 G HN 0.514 nan 8.290 nan 0.000 0.561 308 G N 0.657 109.419 108.800 -0.064 0.000 2.418 308 G HA2 -0.123 3.834 3.960 -0.005 0.000 0.217 308 G HA3 -0.123 3.834 3.960 -0.005 0.000 0.217 308 G C 1.818 176.657 174.900 -0.101 0.000 1.158 308 G CA 0.729 45.788 45.100 -0.068 0.000 0.771 308 G HN 0.428 nan 8.290 nan 0.000 0.545 309 L N -0.212 120.913 121.223 -0.164 0.000 2.017 309 L HA 0.004 4.341 4.340 -0.005 0.000 0.208 309 L C 2.906 179.688 176.870 -0.147 0.000 1.073 309 L CA 0.727 55.429 54.840 -0.230 0.000 0.745 309 L CB -0.350 41.523 42.059 -0.310 0.000 0.894 309 L HN 0.190 nan 8.230 nan 0.000 0.432 310 L N -1.338 119.846 121.223 -0.065 0.000 2.109 310 L HA -0.206 4.131 4.340 -0.005 0.000 0.207 310 L C 2.622 179.486 176.870 -0.010 0.000 1.086 310 L CA 0.897 55.743 54.840 0.010 0.000 0.760 310 L CB -0.628 41.467 42.059 0.059 0.000 0.910 310 L HN 0.324 nan 8.230 nan 0.000 0.437 311 H N -0.702 118.264 119.070 -0.173 0.000 2.363 311 H HA -0.105 4.448 4.556 -0.005 0.000 0.301 311 H C 2.086 177.188 175.328 -0.377 0.000 1.074 311 H CA 1.556 57.431 56.048 -0.288 0.000 1.354 311 H CB 0.138 29.655 29.762 -0.409 0.000 1.397 311 H HN 0.243 nan 8.280 nan 0.000 0.516 312 H N -0.347 118.520 119.070 -0.339 0.000 2.548 312 H HA 0.263 4.816 4.556 -0.005 0.000 0.265 312 H C 2.144 177.364 175.328 -0.180 0.000 0.969 312 H CA 0.602 56.381 56.048 -0.448 0.000 1.155 312 H CB -0.109 29.156 29.762 -0.828 0.000 1.394 312 H HN 0.524 nan 8.280 nan 0.000 0.570 313 A N 2.346 125.166 122.820 -0.000 0.000 1.896 313 A HA -0.183 4.134 4.320 -0.005 0.000 0.220 313 A C -0.104 177.581 177.584 0.168 0.000 1.206 313 A CA 1.761 53.879 52.037 0.135 0.000 0.647 313 A CB -1.432 17.674 19.000 0.176 0.000 0.828 313 A HN 0.305 nan 8.150 nan 0.000 0.455 314 P HA -0.144 nan 4.420 nan 0.000 0.218 314 P C 1.832 179.214 177.300 0.138 0.000 1.148 314 P CA 2.015 65.179 63.100 0.108 0.000 0.822 314 P CB -0.126 31.602 31.700 0.046 0.000 0.784 315 S N -1.752 114.042 115.700 0.157 0.000 2.470 315 S HA 0.002 4.469 4.470 -0.005 0.000 0.222 315 S C 1.817 176.580 174.600 0.272 0.000 1.024 315 S CA 0.120 58.447 58.200 0.211 0.000 0.931 315 S CB -1.325 62.041 63.200 0.277 0.000 0.791 315 S HN -0.051 nan 8.310 nan 0.000 0.513 316 L N 2.123 123.529 121.223 0.305 0.000 2.083 316 L HA 0.150 4.487 4.340 -0.005 0.000 0.209 316 L C 2.166 179.263 176.870 0.378 0.000 1.083 316 L CA 1.570 56.624 54.840 0.358 0.000 0.752 316 L CB -0.767 41.470 42.059 0.296 0.000 0.899 316 L HN 0.378 nan 8.230 nan 0.000 0.433 317 L N -0.614 120.816 121.223 0.345 0.000 2.349 317 L HA -0.191 4.146 4.340 -0.005 0.000 0.220 317 L C 2.490 179.545 176.870 0.308 0.000 1.130 317 L CA 0.898 55.945 54.840 0.346 0.000 0.791 317 L CB -1.183 41.096 42.059 0.366 0.000 0.918 317 L HN 0.397 nan 8.230 nan 0.000 0.444 318 A N -0.490 122.458 122.820 0.213 0.000 2.125 318 A HA -0.131 4.186 4.320 -0.005 0.000 0.219 318 A C 1.837 179.397 177.584 -0.039 0.000 1.156 318 A CA 1.411 53.493 52.037 0.076 0.000 0.671 318 A CB -0.374 18.570 19.000 -0.094 0.000 0.794 318 A HN 0.407 nan 8.150 nan 0.000 0.459 319 F N -1.389 118.701 119.950 0.233 0.000 2.592 319 F HA 0.037 4.561 4.527 -0.005 0.000 0.280 319 F C 2.618 178.545 175.800 0.212 0.000 1.083 319 F CA 1.035 59.127 58.000 0.154 0.000 1.365 319 F CB 0.013 38.977 39.000 -0.061 0.000 1.100 319 F HN 0.219 nan 8.300 nan 0.000 0.633 320 T N -2.812 111.982 114.554 0.400 0.000 3.054 320 T HA 0.080 4.427 4.350 -0.005 0.000 0.259 320 T C 0.400 175.232 174.700 0.221 0.000 1.092 320 T CA 0.673 62.968 62.100 0.326 0.000 1.121 320 T CB -0.380 68.719 68.868 0.385 0.000 0.912 320 T HN 0.019 nan 8.240 nan 0.000 0.489 321 N N 1.911 120.740 118.700 0.216 0.000 2.703 321 N HA 0.311 5.049 4.740 -0.005 0.000 0.283 321 N C -2.627 172.991 175.510 0.180 0.000 1.851 321 N CA -1.226 51.880 53.050 0.092 0.000 0.826 321 N CB 1.850 40.292 38.487 -0.076 0.000 1.239 321 N HN 0.231 nan 8.380 nan 0.000 0.495 322 P HA 0.016 nan 4.420 nan 0.000 0.253 322 P C -0.246 177.163 177.300 0.182 0.000 1.260 322 P CA 0.518 63.780 63.100 0.270 0.000 0.800 322 P CB 0.084 32.019 31.700 0.392 0.000 1.162 323 T N -4.761 109.893 114.554 0.168 0.000 2.924 323 T HA 0.359 4.707 4.350 -0.005 0.000 0.291 323 T C 1.154 175.970 174.700 0.193 0.000 1.045 323 T CA -0.677 61.496 62.100 0.121 0.000 1.015 323 T CB 1.426 70.332 68.868 0.063 0.000 1.103 323 T HN -0.286 nan 8.240 nan 0.000 0.496 324 V N 1.791 121.782 119.914 0.128 0.000 2.332 324 V HA -0.180 3.937 4.120 -0.005 0.000 0.248 324 V C 2.885 179.073 176.094 0.156 0.000 1.055 324 V CA 2.238 64.631 62.300 0.155 0.000 1.038 324 V CB -1.034 30.821 31.823 0.053 0.000 0.651 324 V HN 1.024 nan 8.190 nan 0.000 0.450 325 N N 0.161 118.894 118.700 0.055 0.000 2.272 325 N HA -0.171 4.566 4.740 -0.005 0.000 0.185 325 N C 1.875 177.377 175.510 -0.014 0.000 1.014 325 N CA 1.494 54.550 53.050 0.009 0.000 0.870 325 N CB 0.030 38.493 38.487 -0.040 0.000 0.975 325 N HN 0.501 nan 8.380 nan 0.000 0.433 326 S N -0.065 115.598 115.700 -0.063 0.000 2.387 326 S HA -0.156 4.311 4.470 -0.005 0.000 0.230 326 S C 1.166 175.510 174.600 -0.425 0.000 1.035 326 S CA 1.154 59.180 58.200 -0.289 0.000 1.014 326 S CB -0.401 62.498 63.200 -0.502 0.000 0.836 326 S HN 0.499 nan 8.310 nan 0.000 0.466 327 Y N 0.806 121.130 120.300 0.040 0.000 2.529 327 Y HA 0.216 4.763 4.550 -0.005 0.000 0.290 327 Y C 1.908 177.831 175.900 0.038 0.000 1.177 327 Y CA 0.209 58.336 58.100 0.044 0.000 1.305 327 Y CB -0.056 38.430 38.460 0.045 0.000 1.047 327 Y HN 0.018 nan 8.280 nan 0.000 0.522 328 K N 0.019 120.463 120.400 0.073 0.000 2.365 328 K HA 0.015 4.332 4.320 -0.005 0.000 0.197 328 K C 2.062 178.662 176.600 -0.001 0.000 1.042 328 K CA 0.397 56.712 56.287 0.046 0.000 0.987 328 K CB 0.128 32.648 32.500 0.033 0.000 0.779 328 K HN 0.187 nan 8.250 nan 0.000 0.484 329 R N -0.037 120.445 120.500 -0.030 0.000 2.087 329 R HA 0.167 4.504 4.340 -0.005 0.000 0.216 329 R C 0.219 176.502 176.300 -0.029 0.000 1.114 329 R CA 0.367 56.439 56.100 -0.046 0.000 1.002 329 R CB 0.160 30.432 30.300 -0.046 0.000 0.903 329 R HN 0.047 nan 8.270 nan 0.000 0.445 330 L N 4.004 125.213 121.223 -0.024 0.000 2.511 330 L HA 0.172 4.510 4.340 -0.005 0.000 0.239 330 L C -0.589 176.364 176.870 0.139 0.000 1.400 330 L CA -0.552 54.316 54.840 0.047 0.000 1.226 330 L CB 0.462 42.533 42.059 0.021 0.000 1.475 330 L HN 0.071 nan 8.230 nan 0.000 0.428 331 V N -1.269 118.730 119.914 0.142 0.000 2.394 331 V HA 0.307 4.424 4.120 -0.005 0.000 0.282 331 V C -1.608 174.698 176.094 0.354 0.000 1.031 331 V CA -1.975 60.467 62.300 0.237 0.000 0.881 331 V CB 1.030 32.968 31.823 0.192 0.000 0.982 331 V HN 0.199 nan 8.190 nan 0.000 0.451 332 P HA -0.046 nan 4.420 nan 0.000 0.228 332 P C 0.975 178.321 177.300 0.077 0.000 1.143 332 P CA 1.718 64.911 63.100 0.154 0.000 0.771 332 P CB -0.045 31.723 31.700 0.113 0.000 0.764 333 G N -3.336 105.479 108.800 0.024 0.000 4.683 333 G HA2 0.357 4.314 3.960 -0.005 0.000 0.273 333 G HA3 0.357 4.314 3.960 -0.005 0.000 0.273 333 G C -0.648 173.807 174.900 -0.741 0.000 1.065 333 G CA -0.101 44.773 45.100 -0.376 0.000 0.837 333 G HN 0.102 nan 8.290 nan 0.000 0.526 334 Y N -0.820 119.504 120.300 0.040 0.000 3.286 334 Y HA 0.354 4.901 4.550 -0.005 0.000 0.270 334 Y C 1.265 177.185 175.900 0.032 0.000 2.084 334 Y CA -0.944 57.176 58.100 0.034 0.000 1.003 334 Y CB 0.412 38.893 38.460 0.035 0.000 1.695 334 Y HN -0.020 nan 8.280 nan 0.000 0.495 335 E N 0.859 121.200 120.200 0.235 0.000 2.502 335 E HA 0.204 4.551 4.350 -0.005 0.000 0.194 335 E C 0.170 176.842 176.600 0.119 0.000 1.062 335 E CA 0.388 56.868 56.400 0.132 0.000 0.867 335 E CB -0.130 29.630 29.700 0.100 0.000 0.888 335 E HN 0.464 nan 8.360 nan 0.000 0.510 336 A N 4.227 127.141 122.820 0.157 0.000 2.583 336 A HA -0.002 4.315 4.320 -0.005 0.000 0.249 336 A C -1.802 175.839 177.584 0.094 0.000 1.035 336 A CA -0.708 51.403 52.037 0.123 0.000 0.777 336 A CB -0.293 18.805 19.000 0.163 0.000 0.942 336 A HN -0.041 nan 8.150 nan 0.000 0.516 337 P HA 0.040 nan 4.420 nan 0.000 0.238 337 P C 0.306 177.644 177.300 0.062 0.000 1.679 337 P CA 0.490 63.620 63.100 0.050 0.000 1.080 337 P CB -0.644 31.063 31.700 0.012 0.000 1.961 338 I N -2.968 117.656 120.570 0.090 0.000 4.227 338 I HA 0.279 4.447 4.170 -0.005 0.000 0.334 338 I C 0.159 176.345 176.117 0.115 0.000 1.341 338 I CA -0.369 60.998 61.300 0.111 0.000 1.123 338 I CB -0.146 37.928 38.000 0.123 0.000 1.097 338 I HN -0.177 nan 8.210 nan 0.000 0.399 339 N N 3.350 122.112 118.700 0.103 0.000 2.411 339 N HA 0.288 5.026 4.740 -0.005 0.000 0.259 339 N C -0.058 175.524 175.510 0.119 0.000 1.103 339 N CA -0.005 53.103 53.050 0.096 0.000 0.954 339 N CB 1.899 40.431 38.487 0.075 0.000 1.085 339 N HN 0.335 nan 8.380 nan 0.000 0.485 340 L N 2.891 124.184 121.223 0.117 0.000 2.697 340 L HA 0.060 4.397 4.340 -0.005 0.000 0.239 340 L C 0.302 177.251 176.870 0.132 0.000 1.430 340 L CA -0.292 54.629 54.840 0.134 0.000 1.193 340 L CB -0.835 41.291 42.059 0.112 0.000 1.516 340 L HN 0.254 nan 8.230 nan 0.000 0.439 341 V N -2.816 117.184 119.914 0.143 0.000 3.074 341 V HA 0.575 4.692 4.120 -0.005 0.000 0.314 341 V C -0.596 175.636 176.094 0.230 0.000 1.117 341 V CA -1.107 61.283 62.300 0.149 0.000 1.014 341 V CB 1.652 33.510 31.823 0.057 0.000 1.057 341 V HN 0.279 nan 8.190 nan 0.000 0.438 342 Y N 0.268 120.607 120.300 0.066 0.000 2.457 342 Y HA 0.914 5.461 4.550 -0.005 0.000 0.333 342 Y C 0.072 176.030 175.900 0.096 0.000 1.119 342 Y CA -0.198 57.955 58.100 0.089 0.000 1.143 342 Y CB 1.891 40.411 38.460 0.101 0.000 1.230 342 Y HN 0.997 nan 8.280 nan 0.000 0.469 343 S N 0.929 116.690 115.700 0.102 0.000 2.643 343 S HA 0.244 4.712 4.470 -0.005 0.000 0.270 343 S C -0.490 174.181 174.600 0.119 0.000 1.166 343 S CA -0.656 57.570 58.200 0.043 0.000 0.815 343 S CB 2.159 65.375 63.200 0.026 0.000 1.139 343 S HN 0.930 nan 8.310 nan 0.000 0.472 344 Q N -0.488 119.373 119.800 0.102 0.000 2.322 344 Q HA 0.397 4.734 4.340 -0.005 0.000 0.250 344 Q C 1.430 177.456 176.000 0.044 0.000 0.853 344 Q CA -0.047 55.795 55.803 0.065 0.000 0.951 344 Q CB 0.299 29.055 28.738 0.030 0.000 1.114 344 Q HN 0.656 nan 8.270 nan 0.000 0.523 345 R N -0.850 119.678 120.500 0.046 0.000 2.412 345 R HA 0.189 4.526 4.340 -0.005 0.000 0.212 345 R C 0.120 176.440 176.300 0.033 0.000 0.878 345 R CA -0.162 55.959 56.100 0.036 0.000 1.022 345 R CB 0.464 30.784 30.300 0.034 0.000 1.265 345 R HN -0.065 nan 8.270 nan 0.000 0.620 346 N N 2.725 121.445 118.700 0.032 0.000 2.402 346 N HA -0.012 4.725 4.740 -0.005 0.000 0.259 346 N C -0.309 175.219 175.510 0.030 0.000 1.167 346 N CA 0.259 53.327 53.050 0.030 0.000 0.949 346 N CB 0.635 39.137 38.487 0.025 0.000 1.212 346 N HN 0.043 nan 8.380 nan 0.000 0.493 347 R N 2.382 122.899 120.500 0.029 0.000 4.779 347 R HA 0.045 4.382 4.340 -0.005 0.000 0.217 347 R C 0.340 176.658 176.300 0.030 0.000 1.934 347 R CA 0.090 56.202 56.100 0.021 0.000 1.623 347 R CB -0.342 29.976 30.300 0.030 0.000 1.364 347 R HN 0.453 nan 8.270 nan 0.000 0.799 348 S N -1.483 114.238 115.700 0.035 0.000 2.702 348 S HA 0.251 4.718 4.470 -0.005 0.000 0.257 348 S C -0.479 174.155 174.600 0.057 0.000 0.981 348 S CA -0.064 58.165 58.200 0.049 0.000 1.414 348 S CB 0.585 63.815 63.200 0.050 0.000 1.239 348 S HN 0.364 nan 8.310 nan 0.000 0.676 349 A N 0.576 123.430 122.820 0.057 0.000 2.306 349 A HA 0.582 4.899 4.320 -0.005 0.000 0.314 349 A C 1.460 179.107 177.584 0.106 0.000 1.164 349 A CA -0.308 51.781 52.037 0.087 0.000 0.822 349 A CB 0.206 19.261 19.000 0.092 0.000 1.130 349 A HN 0.517 nan 8.150 nan 0.000 0.496 350 C N 0.954 120.352 119.300 0.164 0.000 2.398 350 C HA -0.033 4.424 4.460 -0.005 0.000 0.276 350 C C 1.143 176.335 174.990 0.336 0.000 1.222 350 C CA 0.789 59.956 59.018 0.249 0.000 1.746 350 C CB -0.950 27.042 27.740 0.420 0.000 2.039 350 C HN 0.534 nan 8.230 nan 0.000 0.470 351 V N 1.346 121.446 119.914 0.310 0.000 2.384 351 V HA 0.409 4.526 4.120 -0.005 0.000 0.287 351 V C 0.024 176.239 176.094 0.202 0.000 1.020 351 V CA -0.267 62.203 62.300 0.283 0.000 0.850 351 V CB 1.191 33.167 31.823 0.255 0.000 0.987 351 V HN 0.342 nan 8.190 nan 0.000 0.436 352 R N 4.272 124.841 120.500 0.114 0.000 2.664 352 R HA 0.616 4.954 4.340 -0.005 0.000 0.286 352 R C -1.261 175.083 176.300 0.074 0.000 0.967 352 R CA -0.851 55.297 56.100 0.079 0.000 0.933 352 R CB 1.605 31.903 30.300 -0.002 0.000 1.146 352 R HN 0.513 nan 8.270 nan 0.000 0.468 353 I N 5.843 126.471 120.570 0.097 0.000 2.337 353 I HA 0.272 4.439 4.170 -0.005 0.000 0.285 353 I C -2.078 174.063 176.117 0.041 0.000 1.041 353 I CA -2.989 58.354 61.300 0.071 0.000 1.199 353 I CB 0.766 38.822 38.000 0.092 0.000 1.370 353 I HN 0.352 nan 8.210 nan 0.000 0.470 354 P HA 0.167 nan 4.420 nan 0.000 0.268 354 P C -0.066 177.252 177.300 0.030 0.000 1.205 354 P CA -0.042 63.089 63.100 0.052 0.000 0.771 354 P CB 0.920 32.682 31.700 0.103 0.000 0.858 355 I N 2.919 123.502 120.570 0.021 0.000 2.436 355 I HA 0.064 4.231 4.170 -0.005 0.000 0.289 355 I C 1.358 177.478 176.117 0.006 0.000 1.083 355 I CA 0.387 61.690 61.300 0.006 0.000 1.372 355 I CB 0.196 38.197 38.000 0.001 0.000 1.408 355 I HN 0.415 nan 8.210 nan 0.000 0.516 356 T N 1.221 115.776 114.554 0.002 0.000 3.111 356 T HA 0.439 4.787 4.350 -0.005 0.000 0.284 356 T C 0.934 175.621 174.700 -0.022 0.000 0.983 356 T CA -0.009 62.085 62.100 -0.011 0.000 0.900 356 T CB 0.414 69.273 68.868 -0.015 0.000 1.132 356 T HN 0.899 nan 8.240 nan 0.000 0.531 357 G N 2.562 111.359 108.800 -0.005 0.000 2.574 357 G HA2 -0.340 3.617 3.960 -0.005 0.000 0.286 357 G HA3 -0.340 3.617 3.960 -0.005 0.000 0.286 357 G C 0.984 175.891 174.900 0.011 0.000 1.212 357 G CA 0.920 46.020 45.100 -0.001 0.000 0.979 357 G HN 1.343 nan 8.290 nan 0.000 0.557 358 S N -0.022 115.659 115.700 -0.030 0.000 2.540 358 S HA 0.239 4.706 4.470 -0.005 0.000 0.218 358 S C 0.707 175.100 174.600 -0.346 0.000 0.977 358 S CA 0.938 59.097 58.200 -0.070 0.000 0.918 358 S CB 0.178 63.389 63.200 0.019 0.000 0.806 358 S HN 1.043 nan 8.310 nan 0.000 0.496 359 N N 4.201 122.736 118.700 -0.276 0.000 2.427 359 N HA 0.176 4.913 4.740 -0.005 0.000 0.269 359 N C -1.276 173.934 175.510 -0.500 0.000 1.235 359 N CA -1.848 51.021 53.050 -0.303 0.000 0.934 359 N CB 1.046 39.441 38.487 -0.154 0.000 1.121 359 N HN 0.119 nan 8.380 nan 0.000 0.480 360 P HA -0.133 nan 4.420 nan 0.000 0.218 360 P C 0.528 177.637 177.300 -0.319 0.000 1.149 360 P CA 1.305 63.955 63.100 -0.750 0.000 0.817 360 P CB 0.377 31.768 31.700 -0.515 0.000 0.785 361 K N 0.154 120.447 120.400 -0.178 0.000 2.097 361 K HA -0.007 4.310 4.320 -0.005 0.000 0.205 361 K C 2.198 178.858 176.600 0.101 0.000 1.050 361 K CA 1.419 57.734 56.287 0.046 0.000 0.938 361 K CB -0.483 32.128 32.500 0.185 0.000 0.718 361 K HN 0.055 nan 8.250 nan 0.000 0.442 362 A N 1.564 124.373 122.820 -0.018 0.000 2.167 362 A HA -0.044 4.273 4.320 -0.005 0.000 0.214 362 A C 0.882 178.451 177.584 -0.025 0.000 1.151 362 A CA 0.295 52.318 52.037 -0.024 0.000 0.735 362 A CB -0.075 18.899 19.000 -0.044 0.000 0.802 362 A HN 0.002 nan 8.150 nan 0.000 0.467 363 K N 1.682 122.068 120.400 -0.024 0.000 2.416 363 K HA 0.214 4.531 4.320 -0.005 0.000 0.283 363 K C 0.322 176.916 176.600 -0.010 0.000 1.037 363 K CA 0.300 56.596 56.287 0.014 0.000 0.995 363 K CB 0.008 32.570 32.500 0.104 0.000 0.938 363 K HN 0.667 nan 8.250 nan 0.000 0.475 364 R N 2.415 122.903 120.500 -0.020 0.000 2.741 364 R HA 0.516 4.853 4.340 -0.005 0.000 0.274 364 R C -1.484 174.784 176.300 -0.054 0.000 1.029 364 R CA -1.140 54.923 56.100 -0.061 0.000 0.880 364 R CB 0.219 30.484 30.300 -0.058 0.000 1.264 364 R HN 0.306 nan 8.270 nan 0.000 0.465 365 L N -1.822 119.338 121.223 -0.106 0.000 2.346 365 L HA 0.641 4.978 4.340 -0.005 0.000 0.276 365 L C -0.454 176.368 176.870 -0.080 0.000 1.006 365 L CA -0.657 54.143 54.840 -0.068 0.000 0.817 365 L CB 1.958 43.972 42.059 -0.075 0.000 1.272 365 L HN 0.774 nan 8.230 nan 0.000 0.421 366 E N 2.312 122.462 120.200 -0.083 0.000 2.092 366 E HA 0.285 4.632 4.350 -0.005 0.000 0.271 366 E C -1.631 174.988 176.600 0.032 0.000 0.919 366 E CA -0.749 55.524 56.400 -0.212 0.000 0.760 366 E CB 0.877 30.324 29.700 -0.422 0.000 1.106 366 E HN 0.604 nan 8.360 nan 0.000 0.408 367 F N 4.726 124.639 119.950 -0.062 0.000 2.413 367 F HA 0.271 4.795 4.527 -0.004 0.000 0.359 367 F C 0.728 176.560 175.800 0.053 0.000 1.122 367 F CA -0.616 57.409 58.000 0.042 0.000 1.160 367 F CB 0.579 39.659 39.000 0.133 0.000 1.146 367 F HN 0.552 nan 8.300 nan 0.000 0.514 368 R N 1.968 122.373 120.500 -0.160 0.000 2.280 368 R HA 0.038 4.376 4.340 -0.005 0.000 0.195 368 R C 1.896 178.099 176.300 -0.161 0.000 0.935 368 R CA 0.656 56.661 56.100 -0.158 0.000 1.033 368 R CB 0.166 30.331 30.300 -0.224 0.000 0.964 368 R HN 0.538 nan 8.270 nan 0.000 0.489 369 S N 1.151 116.533 115.700 -0.530 0.000 2.383 369 S HA 0.021 4.488 4.470 -0.005 0.000 0.227 369 S C -1.787 172.667 174.600 -0.243 0.000 1.026 369 S CA 0.487 58.451 58.200 -0.393 0.000 0.981 369 S CB -0.650 62.245 63.200 -0.510 0.000 0.818 369 S HN 0.180 nan 8.310 nan 0.000 0.472 370 P HA 0.196 nan 4.420 nan 0.000 0.270 370 P C -0.567 176.753 177.300 0.033 0.000 1.227 370 P CA 0.048 63.133 63.100 -0.025 0.000 0.788 370 P CB 0.376 32.140 31.700 0.108 0.000 0.926 371 D N -2.348 118.094 120.400 0.069 0.000 2.614 371 D HA 0.311 4.949 4.640 -0.005 0.000 0.264 371 D C -0.299 176.085 176.300 0.139 0.000 1.092 371 D CA -0.681 53.373 54.000 0.090 0.000 1.071 371 D CB 0.110 40.940 40.800 0.050 0.000 1.443 371 D HN -0.019 nan 8.370 nan 0.000 0.528 372 S N -1.079 114.732 115.700 0.185 0.000 2.660 372 S HA 0.065 4.532 4.470 -0.005 0.000 0.227 372 S C 1.200 175.890 174.600 0.149 0.000 0.948 372 S CA 0.100 58.417 58.200 0.194 0.000 0.948 372 S CB -0.501 62.914 63.200 0.357 0.000 0.779 372 S HN 0.531 nan 8.310 nan 0.000 0.487 373 S N 0.510 116.293 115.700 0.138 0.000 2.603 373 S HA 0.291 4.759 4.470 -0.005 0.000 0.220 373 S C 1.056 175.729 174.600 0.121 0.000 0.967 373 S CA 0.227 58.501 58.200 0.123 0.000 0.920 373 S CB 0.232 63.492 63.200 0.100 0.000 0.773 373 S HN 0.474 nan 8.310 nan 0.000 0.529 374 G N 1.136 110.015 108.800 0.132 0.000 3.244 374 G HA2 0.388 4.345 3.960 -0.005 0.000 0.197 374 G HA3 0.388 4.345 3.960 -0.005 0.000 0.197 374 G C -1.030 173.956 174.900 0.145 0.000 1.531 374 G CA -0.500 44.713 45.100 0.188 0.000 0.747 374 G HN 0.339 nan 8.290 nan 0.000 0.763 375 N N 1.027 119.827 118.700 0.166 0.000 2.540 375 N HA 0.341 5.078 4.740 -0.005 0.000 0.275 375 N C -1.916 173.533 175.510 -0.102 0.000 1.053 375 N CA -1.770 51.333 53.050 0.088 0.000 0.876 375 N CB 2.845 41.467 38.487 0.226 0.000 1.284 375 N HN -0.033 nan 8.380 nan 0.000 0.518 376 P HA -0.091 nan 4.420 nan 0.000 0.219 376 P C 0.895 177.658 177.300 -0.894 0.000 1.150 376 P CA 1.084 63.676 63.100 -0.847 0.000 0.814 376 P CB 0.238 31.350 31.700 -0.980 0.000 0.787 377 Y N 0.439 120.512 120.300 -0.378 0.000 2.097 377 Y HA -0.168 4.379 4.550 -0.005 0.000 0.282 377 Y C 2.736 178.492 175.900 -0.240 0.000 1.152 377 Y CA 1.176 59.119 58.100 -0.261 0.000 1.136 377 Y CB -1.740 36.616 38.460 -0.172 0.000 0.975 377 Y HN -0.186 nan 8.280 nan 0.000 0.498 378 L N -0.964 120.230 121.223 -0.048 0.000 2.072 378 L HA -0.150 4.187 4.340 -0.005 0.000 0.205 378 L C 2.675 179.497 176.870 -0.080 0.000 1.079 378 L CA 0.970 55.728 54.840 -0.136 0.000 0.752 378 L CB -0.927 41.027 42.059 -0.175 0.000 0.906 378 L HN 0.239 nan 8.230 nan 0.000 0.436 379 A N 0.228 123.033 122.820 -0.024 0.000 1.873 379 A HA -0.175 4.142 4.320 -0.005 0.000 0.215 379 A C 2.049 179.770 177.584 0.228 0.000 1.186 379 A CA 1.318 53.434 52.037 0.132 0.000 0.616 379 A CB -0.622 18.467 19.000 0.149 0.000 0.823 379 A HN 0.252 nan 8.150 nan 0.000 0.442 380 F N 0.951 120.828 119.950 -0.122 0.000 2.102 380 F HA -0.107 4.418 4.527 -0.005 0.000 0.298 380 F C 2.868 178.498 175.800 -0.284 0.000 1.105 380 F CA 0.903 58.629 58.000 -0.457 0.000 1.239 380 F CB -1.385 37.090 39.000 -0.875 0.000 0.991 380 F HN 0.156 nan 8.300 nan 0.000 0.474 381 S N 0.339 116.065 115.700 0.044 0.000 2.365 381 S HA -0.230 4.237 4.470 -0.005 0.000 0.225 381 S C 2.382 177.092 174.600 0.183 0.000 1.039 381 S CA 1.373 59.630 58.200 0.095 0.000 1.033 381 S CB -0.811 62.391 63.200 0.004 0.000 0.887 381 S HN 0.369 nan 8.310 nan 0.000 0.447 382 A N 1.216 124.108 122.820 0.120 0.000 1.902 382 A HA -0.055 4.262 4.320 -0.005 0.000 0.217 382 A C 2.163 179.826 177.584 0.130 0.000 1.181 382 A CA 1.507 53.516 52.037 -0.047 0.000 0.623 382 A CB -0.610 18.248 19.000 -0.237 0.000 0.818 382 A HN 0.474 nan 8.150 nan 0.000 0.443 383 M N -1.343 118.398 119.600 0.236 0.000 2.117 383 M HA -0.142 4.336 4.480 -0.005 0.000 0.262 383 M C 2.205 178.662 176.300 0.262 0.000 1.065 383 M CA 1.558 57.028 55.300 0.283 0.000 1.114 383 M CB -0.370 32.529 32.600 0.498 0.000 1.361 383 M HN 0.497 nan 8.290 nan 0.000 0.408 384 L N 0.451 121.900 121.223 0.377 0.000 2.017 384 L HA -0.190 4.147 4.340 -0.005 0.000 0.208 384 L C 2.287 179.247 176.870 0.149 0.000 1.073 384 L CA 1.792 56.851 54.840 0.364 0.000 0.745 384 L CB -0.462 41.853 42.059 0.427 0.000 0.894 384 L HN 0.239 nan 8.230 nan 0.000 0.432 385 M N -0.418 119.274 119.600 0.152 0.000 2.149 385 M HA -0.169 4.308 4.480 -0.005 0.000 0.261 385 M C 2.423 178.803 176.300 0.134 0.000 1.064 385 M CA 1.781 57.157 55.300 0.127 0.000 1.102 385 M CB -1.903 30.718 32.600 0.034 0.000 1.369 385 M HN 0.462 nan 8.290 nan 0.000 0.408 386 A N 0.475 123.347 122.820 0.086 0.000 1.858 386 A HA -0.021 4.296 4.320 -0.005 0.000 0.216 386 A C 2.499 179.939 177.584 -0.241 0.000 1.190 386 A CA 2.109 54.066 52.037 -0.133 0.000 0.617 386 A CB -1.536 17.372 19.000 -0.153 0.000 0.827 386 A HN 0.495 nan 8.150 nan 0.000 0.443 387 G N -0.171 108.291 108.800 -0.562 0.000 2.446 387 G HA2 -0.206 3.752 3.960 -0.005 0.000 0.217 387 G HA3 -0.206 3.752 3.960 -0.005 0.000 0.217 387 G C 1.557 176.178 174.900 -0.465 0.000 1.168 387 G CA 1.128 45.501 45.100 -1.213 0.000 0.771 387 G HN 0.432 nan 8.290 nan 0.000 0.551 388 L N 0.190 121.311 121.223 -0.169 0.000 2.093 388 L HA -0.045 4.292 4.340 -0.005 0.000 0.208 388 L C 2.518 179.428 176.870 0.067 0.000 1.085 388 L CA 1.533 56.403 54.840 0.050 0.000 0.755 388 L CB -0.463 41.718 42.059 0.204 0.000 0.904 388 L HN 0.238 nan 8.230 nan 0.000 0.435 389 D N 0.112 120.551 120.400 0.065 0.000 2.144 389 D HA -0.145 4.492 4.640 -0.005 0.000 0.199 389 D C 2.152 178.476 176.300 0.040 0.000 0.984 389 D CA 1.267 55.319 54.000 0.086 0.000 0.834 389 D CB 0.039 40.914 40.800 0.126 0.000 0.955 389 D HN 0.220 nan 8.370 nan 0.000 0.465 390 G N 0.046 108.841 108.800 -0.008 0.000 2.422 390 G HA2 -0.193 3.764 3.960 -0.005 0.000 0.218 390 G HA3 -0.193 3.764 3.960 -0.005 0.000 0.218 390 G C 1.670 176.558 174.900 -0.020 0.000 1.146 390 G CA 0.691 45.773 45.100 -0.029 0.000 0.769 390 G HN 0.332 nan 8.290 nan 0.000 0.547 391 I N 0.124 120.705 120.570 0.017 0.000 2.193 391 I HA -0.063 4.104 4.170 -0.005 0.000 0.240 391 I C 2.759 178.849 176.117 -0.044 0.000 1.084 391 I CA 0.981 62.304 61.300 0.039 0.000 1.365 391 I CB -0.136 37.927 38.000 0.104 0.000 1.064 391 I HN 0.013 nan 8.210 nan 0.000 0.410 392 K N 0.650 121.044 120.400 -0.009 0.000 2.113 392 K HA -0.146 4.172 4.320 -0.005 0.000 0.208 392 K C 1.074 177.640 176.600 -0.057 0.000 1.047 392 K CA 1.262 57.541 56.287 -0.014 0.000 0.928 392 K CB -0.225 32.295 32.500 0.034 0.000 0.716 392 K HN 0.371 nan 8.250 nan 0.000 0.446 393 N N 0.899 119.552 118.700 -0.077 0.000 2.251 393 N HA 0.032 4.769 4.740 -0.005 0.000 0.217 393 N C -0.736 174.649 175.510 -0.208 0.000 1.124 393 N CA 0.109 53.093 53.050 -0.110 0.000 0.843 393 N CB 0.714 39.157 38.487 -0.074 0.000 1.024 393 N HN 0.063 nan 8.380 nan 0.000 0.501 394 K N 0.933 121.121 120.400 -0.354 0.000 3.177 394 K HA -0.175 4.142 4.320 -0.005 0.000 0.266 394 K C -0.301 176.030 176.600 -0.449 0.000 0.937 394 K CA 0.416 56.226 56.287 -0.794 0.000 0.702 394 K CB -1.456 30.659 32.500 -0.642 0.000 1.365 394 K HN 0.377 nan 8.250 nan 0.000 0.466 395 I N 1.838 122.273 120.570 -0.226 0.000 2.668 395 I HA -0.057 4.110 4.170 -0.005 0.000 0.285 395 I C 0.986 177.128 176.117 0.041 0.000 1.168 395 I CA 0.331 61.564 61.300 -0.112 0.000 1.424 395 I CB 0.342 38.250 38.000 -0.153 0.000 1.377 395 I HN 0.082 nan 8.210 nan 0.000 0.560 396 E N 8.566 128.780 120.200 0.024 0.000 2.167 396 E HA 0.325 4.673 4.350 -0.005 0.000 0.284 396 E C -2.049 174.570 176.600 0.031 0.000 1.016 396 E CA -1.729 54.712 56.400 0.069 0.000 0.817 396 E CB 0.899 30.632 29.700 0.054 0.000 1.080 396 E HN 0.364 nan 8.360 nan 0.000 0.397 397 P HA 0.103 nan 4.420 nan 0.000 0.274 397 P C -0.185 177.185 177.300 0.117 0.000 1.237 397 P CA -0.405 62.742 63.100 0.078 0.000 0.793 397 P CB 0.962 32.704 31.700 0.070 0.000 0.977 398 Q N 0.036 119.902 119.800 0.110 0.000 2.469 398 Q HA 0.227 4.564 4.340 -0.005 0.000 0.279 398 Q C 0.404 176.448 176.000 0.073 0.000 1.097 398 Q CA -0.110 55.737 55.803 0.073 0.000 0.951 398 Q CB 0.117 28.888 28.738 0.055 0.000 1.297 398 Q HN 0.583 nan 8.270 nan 0.000 0.465 399 A N 3.812 126.622 122.820 -0.016 0.000 2.567 399 A HA 0.138 4.455 4.320 -0.005 0.000 0.240 399 A C -1.938 175.503 177.584 -0.239 0.000 1.053 399 A CA -1.017 50.947 52.037 -0.121 0.000 0.755 399 A CB -0.534 18.393 19.000 -0.121 0.000 0.978 399 A HN 0.437 nan 8.150 nan 0.000 0.507 400 P HA 0.225 nan 4.420 nan 0.000 0.268 400 P C -0.762 176.300 177.300 -0.397 0.000 1.208 400 P CA -0.035 62.628 63.100 -0.729 0.000 0.777 400 P CB 0.581 31.528 31.700 -1.256 0.000 0.875 401 V N 2.334 122.092 119.914 -0.261 0.000 2.376 401 V HA 0.149 4.266 4.120 -0.005 0.000 0.287 401 V C 0.432 176.481 176.094 -0.076 0.000 1.015 401 V CA -0.064 62.156 62.300 -0.133 0.000 0.834 401 V CB 1.320 33.098 31.823 -0.075 0.000 1.001 401 V HN 0.416 nan 8.190 nan 0.000 0.428 402 D N 2.190 122.560 120.400 -0.050 0.000 2.366 402 D HA 0.136 4.774 4.640 -0.005 0.000 0.205 402 D C 0.674 176.976 176.300 0.004 0.000 1.022 402 D CA 0.575 54.575 54.000 0.001 0.000 0.868 402 D CB 0.569 41.389 40.800 0.035 0.000 0.953 402 D HN 0.487 nan 8.370 nan 0.000 0.514 403 K N 1.002 121.398 120.400 -0.007 0.000 2.098 403 K HA 0.203 4.520 4.320 -0.005 0.000 0.261 403 K C -0.072 176.529 176.600 0.001 0.000 0.987 403 K CA -0.789 55.498 56.287 -0.001 0.000 0.916 403 K CB 1.226 33.722 32.500 -0.006 0.000 1.039 403 K HN -0.168 nan 8.250 nan 0.000 0.455 414 A N 0.170 122.995 122.820 0.007 0.000 2.235 414 A HA 0.329 4.646 4.320 -0.005 0.000 0.208 414 A C 1.963 179.554 177.584 0.012 0.000 1.172 414 A CA 1.949 53.992 52.037 0.010 0.000 0.786 414 A CB -0.569 18.436 19.000 0.009 0.000 0.804 414 A HN 0.874 nan 8.150 nan 0.000 0.479 415 S N -0.391 115.315 115.700 0.009 0.000 2.387 415 S HA 0.056 4.524 4.470 -0.005 0.000 0.226 415 S C 0.700 175.308 174.600 0.013 0.000 1.026 415 S CA 0.364 58.569 58.200 0.008 0.000 0.972 415 S CB -0.348 62.853 63.200 0.002 0.000 0.814 415 S HN 0.484 nan 8.310 nan 0.000 0.477 416 I N 3.670 124.251 120.570 0.017 0.000 2.352 416 I HA 0.272 4.439 4.170 -0.005 0.000 0.290 416 I C -2.093 174.046 176.117 0.036 0.000 1.036 416 I CA -2.265 59.051 61.300 0.026 0.000 1.336 416 I CB 1.156 39.172 38.000 0.026 0.000 1.407 416 I HN 0.173 nan 8.210 nan 0.000 0.497 417 P HA 0.135 nan 4.420 nan 0.000 0.271 417 P C -1.155 176.183 177.300 0.063 0.000 1.218 417 P CA -0.390 62.739 63.100 0.049 0.000 0.780 417 P CB 0.760 32.489 31.700 0.049 0.000 0.901 418 Q N 0.347 120.186 119.800 0.065 0.000 2.248 418 Q HA 0.351 4.688 4.340 -0.005 0.000 0.263 418 Q C 0.141 176.198 176.000 0.095 0.000 1.007 418 Q CA -0.549 55.303 55.803 0.082 0.000 0.877 418 Q CB 1.325 30.109 28.738 0.077 0.000 1.315 418 Q HN 0.504 nan 8.270 nan 0.000 0.454 419 T N -1.009 113.619 114.554 0.122 0.000 2.918 419 T HA 0.337 4.684 4.350 -0.005 0.000 0.302 419 T C -2.249 172.528 174.700 0.129 0.000 1.045 419 T CA -1.302 60.886 62.100 0.145 0.000 1.114 419 T CB 0.019 69.004 68.868 0.193 0.000 0.965 419 T HN 0.218 nan 8.240 nan 0.000 0.540 420 P HA 0.153 nan 4.420 nan 0.000 0.269 420 P C 1.023 178.361 177.300 0.063 0.000 1.217 420 P CA -0.339 62.792 63.100 0.051 0.000 0.783 420 P CB 0.312 32.011 31.700 -0.002 0.000 0.898 421 T N -3.246 111.315 114.554 0.011 0.000 3.054 421 T HA 0.164 4.511 4.350 -0.005 0.000 0.255 421 T C 0.334 174.995 174.700 -0.066 0.000 1.035 421 T CA 0.022 62.165 62.100 0.071 0.000 0.941 421 T CB -0.054 68.868 68.868 0.089 0.000 1.026 421 T HN 0.232 nan 8.240 nan 0.000 0.533 422 Q N 0.260 119.856 119.800 -0.340 0.000 2.389 422 Q HA 0.440 4.777 4.340 -0.005 0.000 0.277 422 Q C 0.358 175.882 176.000 -0.793 0.000 1.082 422 Q CA -0.715 54.823 55.803 -0.441 0.000 0.810 422 Q CB 2.481 31.108 28.738 -0.185 0.000 1.374 422 Q HN 0.131 nan 8.270 nan 0.000 0.422 423 L N 2.336 123.135 121.223 -0.706 0.000 2.079 423 L HA -0.236 4.101 4.340 -0.005 0.000 0.210 423 L C 1.988 178.730 176.870 -0.213 0.000 1.081 423 L CA 2.753 57.339 54.840 -0.423 0.000 0.752 423 L CB -0.560 41.477 42.059 -0.037 0.000 0.896 423 L HN 0.806 nan 8.230 nan 0.000 0.433 424 S N -1.612 113.993 115.700 -0.159 0.000 2.382 424 S HA -0.190 4.277 4.470 -0.005 0.000 0.228 424 S C 1.733 176.283 174.600 -0.084 0.000 1.027 424 S CA 1.098 59.243 58.200 -0.092 0.000 0.991 424 S CB -0.811 62.348 63.200 -0.068 0.000 0.823 424 S HN 0.510 nan 8.310 nan 0.000 0.469 425 D N 1.867 122.198 120.400 -0.116 0.000 2.104 425 D HA -0.099 4.538 4.640 -0.005 0.000 0.194 425 D C 2.361 178.626 176.300 -0.058 0.000 0.994 425 D CA 1.722 55.673 54.000 -0.081 0.000 0.830 425 D CB -0.788 39.958 40.800 -0.090 0.000 0.959 425 D HN 0.517 nan 8.370 nan 0.000 0.452 426 V N -0.407 119.450 119.914 -0.094 0.000 2.515 426 V HA -0.144 3.973 4.120 -0.005 0.000 0.250 426 V C 2.153 178.263 176.094 0.026 0.000 1.058 426 V CA 0.946 63.241 62.300 -0.008 0.000 1.064 426 V CB -0.453 31.395 31.823 0.041 0.000 0.675 426 V HN 0.029 nan 8.190 nan 0.000 0.461 427 I N 1.156 121.727 120.570 0.001 0.000 2.315 427 I HA -0.130 4.037 4.170 -0.005 0.000 0.248 427 I C 2.389 178.525 176.117 0.032 0.000 1.117 427 I CA 1.838 63.153 61.300 0.024 0.000 1.404 427 I CB -1.332 36.669 38.000 0.002 0.000 1.071 427 I HN 0.359 nan 8.210 nan 0.000 0.419 428 D N 0.816 121.226 120.400 0.017 0.000 2.104 428 D HA -0.167 4.470 4.640 -0.005 0.000 0.194 428 D C 2.280 178.611 176.300 0.053 0.000 0.994 428 D CA 1.027 55.044 54.000 0.028 0.000 0.830 428 D CB -0.207 40.600 40.800 0.012 0.000 0.959 428 D HN 0.216 nan 8.370 nan 0.000 0.452 429 R N 0.270 120.802 120.500 0.052 0.000 2.096 429 R HA -0.079 4.258 4.340 -0.005 0.000 0.235 429 R C 2.379 178.750 176.300 0.119 0.000 1.127 429 R CA 0.281 56.425 56.100 0.074 0.000 0.968 429 R CB -1.071 29.266 30.300 0.063 0.000 0.861 429 R HN 0.261 nan 8.270 nan 0.000 0.440 430 L N 1.606 122.901 121.223 0.121 0.000 2.046 430 L HA -0.122 4.215 4.340 -0.005 0.000 0.208 430 L C 2.315 179.309 176.870 0.206 0.000 1.077 430 L CA 1.857 56.789 54.840 0.153 0.000 0.747 430 L CB -0.492 41.619 42.059 0.088 0.000 0.896 430 L HN 0.187 nan 8.230 nan 0.000 0.432 431 E N -0.581 119.707 120.200 0.148 0.000 2.118 431 E HA -0.251 4.096 4.350 -0.005 0.000 0.195 431 E C 1.983 178.744 176.600 0.268 0.000 0.992 431 E CA 1.198 57.702 56.400 0.173 0.000 0.804 431 E CB -0.165 29.591 29.700 0.094 0.000 0.741 431 E HN 0.646 nan 8.360 nan 0.000 0.458 432 A N 0.311 123.236 122.820 0.174 0.000 2.067 432 A HA -0.069 4.248 4.320 -0.005 0.000 0.217 432 A C 0.723 178.362 177.584 0.092 0.000 1.156 432 A CA 1.170 53.277 52.037 0.116 0.000 0.683 432 A CB 0.206 19.252 19.000 0.076 0.000 0.808 432 A HN 0.308 nan 8.150 nan 0.000 0.455 433 D N -1.130 119.361 120.400 0.151 0.000 2.668 433 D HA 0.127 4.765 4.640 -0.005 0.000 0.247 433 D C 0.064 176.503 176.300 0.232 0.000 1.268 433 D CA -0.420 53.662 54.000 0.137 0.000 0.842 433 D CB -0.013 40.885 40.800 0.163 0.000 1.399 433 D HN 0.436 nan 8.370 nan 0.000 0.530 434 H N 1.360 120.473 119.070 0.072 0.000 2.916 434 H HA 0.201 4.754 4.556 -0.005 0.000 0.262 434 H C 1.142 176.346 175.328 -0.206 0.000 1.178 434 H CA -0.094 55.876 56.048 -0.130 0.000 1.090 434 H CB 0.292 29.974 29.762 -0.134 0.000 1.657 434 H HN 0.331 nan 8.280 nan 0.000 0.601 435 E N 2.865 122.944 120.200 -0.202 0.000 2.070 435 E HA -0.271 4.076 4.350 -0.005 0.000 0.197 435 E C 1.982 178.528 176.600 -0.091 0.000 1.004 435 E CA 2.256 58.582 56.400 -0.124 0.000 0.805 435 E CB -0.846 28.828 29.700 -0.044 0.000 0.744 435 E HN 0.692 nan 8.360 nan 0.000 0.451 436 Y N -0.246 119.943 120.300 -0.185 0.000 2.315 436 Y HA -0.037 4.511 4.550 -0.005 0.000 0.288 436 Y C 1.861 177.614 175.900 -0.245 0.000 1.154 436 Y CA 1.062 59.017 58.100 -0.241 0.000 1.229 436 Y CB -0.514 37.653 38.460 -0.489 0.000 0.980 436 Y HN 0.036 nan 8.280 nan 0.000 0.540 437 L N 0.723 121.400 121.223 -0.910 0.000 2.313 437 L HA -0.044 4.293 4.340 -0.005 0.000 0.214 437 L C 2.297 178.996 176.870 -0.285 0.000 1.119 437 L CA 1.361 55.733 54.840 -0.780 0.000 0.809 437 L CB -0.516 40.816 42.059 -1.212 0.000 0.933 437 L HN 0.463 nan 8.230 nan 0.000 0.449 438 T N -4.536 109.890 114.554 -0.213 0.000 3.065 438 T HA 0.070 4.417 4.350 -0.005 0.000 0.252 438 T C 0.772 175.385 174.700 -0.146 0.000 1.099 438 T CA -0.326 61.714 62.100 -0.101 0.000 1.063 438 T CB -0.122 68.728 68.868 -0.031 0.000 0.948 438 T HN 0.015 nan 8.240 nan 0.000 0.506 439 E N 1.784 121.860 120.200 -0.207 0.000 2.608 439 E HA 0.222 4.569 4.350 -0.005 0.000 0.259 439 E C 1.478 177.776 176.600 -0.503 0.000 0.951 439 E CA 1.108 57.347 56.400 -0.269 0.000 0.945 439 E CB 0.038 29.582 29.700 -0.261 0.000 0.916 439 E HN 0.601 nan 8.360 nan 0.000 0.477 440 G N 2.906 111.565 108.800 -0.234 0.000 2.175 440 G HA2 -0.334 3.623 3.960 -0.005 0.000 0.265 440 G HA3 -0.334 3.623 3.960 -0.005 0.000 0.265 440 G C 0.935 175.774 174.900 -0.102 0.000 0.979 440 G CA 0.668 45.709 45.100 -0.098 0.000 0.663 440 G HN 1.250 nan 8.290 nan 0.000 0.533 441 G N -2.154 106.574 108.800 -0.121 0.000 2.225 441 G HA2 -0.155 3.803 3.960 -0.005 0.000 0.267 441 G HA3 -0.155 3.803 3.960 -0.005 0.000 0.267 441 G C 1.340 176.167 174.900 -0.122 0.000 1.024 441 G CA 1.159 46.207 45.100 -0.087 0.000 0.784 441 G HN 1.465 nan 8.290 nan 0.000 0.507 442 V N -0.903 118.905 119.914 -0.176 0.000 2.223 442 V HA 0.069 4.186 4.120 -0.005 0.000 0.244 442 V C 1.631 177.553 176.094 -0.286 0.000 1.045 442 V CA 1.893 64.070 62.300 -0.205 0.000 1.000 442 V CB -0.485 31.226 31.823 -0.186 0.000 0.635 442 V HN 0.353 nan 8.190 nan 0.000 0.445 443 F N 0.310 120.105 119.950 -0.258 0.000 2.379 443 F HA 0.461 4.985 4.527 -0.005 0.000 0.332 443 F C 0.743 176.440 175.800 -0.172 0.000 1.096 443 F CA -0.508 57.347 58.000 -0.242 0.000 1.105 443 F CB 1.210 40.026 39.000 -0.307 0.000 1.189 443 F HN 0.062 nan 8.300 nan 0.000 0.515 444 T N -1.341 113.227 114.554 0.023 0.000 2.929 444 T HA 0.257 4.604 4.350 -0.005 0.000 0.284 444 T C 0.853 175.578 174.700 0.042 0.000 1.014 444 T CA -0.941 61.168 62.100 0.016 0.000 1.051 444 T CB 1.243 70.102 68.868 -0.016 0.000 1.028 444 T HN 0.447 nan 8.240 nan 0.000 0.485 445 N N 1.259 119.988 118.700 0.048 0.000 2.094 445 N HA -0.163 4.574 4.740 -0.005 0.000 0.191 445 N C 1.486 177.005 175.510 0.016 0.000 1.023 445 N CA 1.871 54.949 53.050 0.046 0.000 0.857 445 N CB -0.641 37.898 38.487 0.087 0.000 1.013 445 N HN 0.947 nan 8.380 nan 0.000 0.426 446 D N 0.574 120.990 120.400 0.027 0.000 2.106 446 D HA -0.174 4.463 4.640 -0.005 0.000 0.191 446 D C 2.051 178.373 176.300 0.037 0.000 0.997 446 D CA 0.939 54.956 54.000 0.029 0.000 0.834 446 D CB -0.292 40.528 40.800 0.032 0.000 0.956 446 D HN 0.157 nan 8.370 nan 0.000 0.448 447 L N 0.008 121.253 121.223 0.036 0.000 2.017 447 L HA -0.027 4.310 4.340 -0.005 0.000 0.208 447 L C 2.320 179.276 176.870 0.143 0.000 1.073 447 L CA 1.511 56.395 54.840 0.074 0.000 0.745 447 L CB -0.494 41.585 42.059 0.033 0.000 0.894 447 L HN 0.236 nan 8.230 nan 0.000 0.432 448 I N -0.424 120.200 120.570 0.090 0.000 2.226 448 I HA -0.298 3.869 4.170 -0.005 0.000 0.245 448 I C 2.393 178.538 176.117 0.047 0.000 1.100 448 I CA 1.523 62.855 61.300 0.055 0.000 1.374 448 I CB -0.308 37.584 38.000 -0.180 0.000 1.057 448 I HN 0.336 nan 8.210 nan 0.000 0.413 449 E N 0.012 120.207 120.200 -0.008 0.000 2.110 449 E HA -0.193 4.154 4.350 -0.005 0.000 0.193 449 E C 2.114 178.757 176.600 0.071 0.000 0.988 449 E CA 1.839 58.247 56.400 0.013 0.000 0.804 449 E CB -0.088 29.614 29.700 0.003 0.000 0.745 449 E HN 0.452 nan 8.360 nan 0.000 0.458 450 T N 0.394 115.009 114.554 0.102 0.000 2.777 450 T HA -0.179 4.169 4.350 -0.005 0.000 0.266 450 T C 1.232 176.051 174.700 0.200 0.000 1.040 450 T CA 0.891 63.062 62.100 0.118 0.000 1.141 450 T CB -0.299 68.632 68.868 0.104 0.000 0.868 450 T HN 0.415 nan 8.240 nan 0.000 0.444 451 W N 1.614 122.937 121.300 0.038 0.000 2.358 451 W HA -0.078 4.579 4.660 -0.004 0.000 0.303 451 W C 1.791 178.335 176.519 0.043 0.000 1.208 451 W CA 0.870 58.237 57.345 0.038 0.000 1.274 451 W CB -0.462 29.016 29.460 0.029 0.000 1.138 451 W HN 0.247 nan 8.180 nan 0.000 0.515 452 I N 0.236 120.925 120.570 0.198 0.000 2.252 452 I HA -0.324 3.843 4.170 -0.005 0.000 0.245 452 I C 2.768 178.898 176.117 0.023 0.000 1.102 452 I CA 1.432 62.779 61.300 0.078 0.000 1.385 452 I CB -0.854 37.183 38.000 0.061 0.000 1.064 452 I HN -0.200 nan 8.210 nan 0.000 0.414 453 S N 0.441 116.167 115.700 0.044 0.000 2.351 453 S HA -0.234 4.234 4.470 -0.005 0.000 0.220 453 S C 1.953 176.558 174.600 0.008 0.000 1.035 453 S CA 1.661 59.874 58.200 0.021 0.000 1.031 453 S CB -0.439 62.780 63.200 0.032 0.000 0.928 453 S HN 0.399 nan 8.310 nan 0.000 0.433 454 F N 2.461 122.337 119.950 -0.123 0.000 2.091 454 F HA -0.196 4.328 4.527 -0.005 0.000 0.299 454 F C 2.236 177.908 175.800 -0.214 0.000 1.103 454 F CA 1.643 59.542 58.000 -0.168 0.000 1.228 454 F CB -0.134 38.737 39.000 -0.213 0.000 0.984 454 F HN 0.053 nan 8.300 nan 0.000 0.477 455 K N 0.161 120.510 120.400 -0.084 0.000 2.148 455 K HA -0.100 4.217 4.320 -0.005 0.000 0.204 455 K C 2.212 178.720 176.600 -0.153 0.000 1.050 455 K CA 1.225 57.412 56.287 -0.168 0.000 0.942 455 K CB -0.431 31.942 32.500 -0.212 0.000 0.724 455 K HN 0.353 nan 8.250 nan 0.000 0.446 456 R N 0.836 121.266 120.500 -0.117 0.000 2.062 456 R HA -0.064 4.273 4.340 -0.005 0.000 0.229 456 R C 2.197 178.425 176.300 -0.120 0.000 1.128 456 R CA 1.286 57.329 56.100 -0.095 0.000 0.960 456 R CB -0.014 30.250 30.300 -0.061 0.000 0.855 456 R HN 0.267 nan 8.270 nan 0.000 0.432 457 E N -0.240 119.869 120.200 -0.152 0.000 2.122 457 E HA -0.047 4.300 4.350 -0.005 0.000 0.190 457 E C 1.166 177.633 176.600 -0.222 0.000 0.977 457 E CA 0.903 57.206 56.400 -0.161 0.000 0.820 457 E CB 0.162 29.776 29.700 -0.144 0.000 0.770 457 E HN 0.407 nan 8.360 nan 0.000 0.462 458 N N -0.540 117.946 118.700 -0.357 0.000 2.322 458 N HA 0.035 4.772 4.740 -0.005 0.000 0.181 458 N C 1.063 176.389 175.510 -0.306 0.000 1.088 458 N CA 0.251 53.048 53.050 -0.422 0.000 0.885 458 N CB 0.569 38.560 38.487 -0.826 0.000 1.013 458 N HN 0.052 nan 8.380 nan 0.000 0.472 459 E N 0.382 120.435 120.200 -0.245 0.000 3.100 459 E HA 0.195 4.542 4.350 -0.005 0.000 0.191 459 E C 1.465 178.003 176.600 -0.104 0.000 1.097 459 E CA -0.165 56.141 56.400 -0.158 0.000 1.339 459 E CB 0.307 29.925 29.700 -0.136 0.000 1.330 459 E HN 0.026 nan 8.360 nan 0.000 0.511 460 I N 2.129 122.642 120.570 -0.095 0.000 2.127 460 I HA -0.269 3.898 4.170 -0.005 0.000 0.241 460 I C 2.711 178.793 176.117 -0.057 0.000 1.075 460 I CA 1.361 62.623 61.300 -0.064 0.000 1.334 460 I CB -0.111 37.852 38.000 -0.063 0.000 1.040 460 I HN 0.170 nan 8.210 nan 0.000 0.405 461 E N 1.003 121.162 120.200 -0.069 0.000 2.028 461 E HA -0.182 4.165 4.350 -0.005 0.000 0.191 461 E C -0.383 176.187 176.600 -0.049 0.000 0.988 461 E CA 1.535 57.902 56.400 -0.055 0.000 0.799 461 E CB -1.063 28.601 29.700 -0.060 0.000 0.755 461 E HN 0.271 nan 8.360 nan 0.000 0.447 462 P HA -0.119 nan 4.420 nan 0.000 0.218 462 P C 1.652 178.929 177.300 -0.038 0.000 1.148 462 P CA 0.957 64.024 63.100 -0.055 0.000 0.822 462 P CB 0.050 31.703 31.700 -0.080 0.000 0.784 463 V N -0.529 119.362 119.914 -0.039 0.000 2.323 463 V HA -0.229 3.888 4.120 -0.005 0.000 0.244 463 V C 2.142 178.241 176.094 0.009 0.000 1.041 463 V CA 2.020 64.309 62.300 -0.018 0.000 1.025 463 V CB -1.438 30.374 31.823 -0.018 0.000 0.656 463 V HN 0.092 nan 8.190 nan 0.000 0.451 464 N N 0.373 119.074 118.700 0.001 0.000 2.094 464 N HA -0.189 4.548 4.740 -0.005 0.000 0.191 464 N C 1.640 177.161 175.510 0.019 0.000 1.023 464 N CA 1.964 55.020 53.050 0.011 0.000 0.857 464 N CB -0.285 38.198 38.487 -0.005 0.000 1.013 464 N HN 0.709 nan 8.380 nan 0.000 0.426 465 I N -2.474 118.102 120.570 0.010 0.000 3.428 465 I HA 0.080 4.248 4.170 -0.005 0.000 0.286 465 I C -0.164 175.975 176.117 0.036 0.000 1.287 465 I CA 0.433 61.742 61.300 0.016 0.000 1.396 465 I CB 0.050 38.052 38.000 0.003 0.000 1.062 465 I HN -0.078 nan 8.210 nan 0.000 0.471 466 R N 2.555 123.082 120.500 0.045 0.000 2.255 466 R HA 0.455 4.792 4.340 -0.005 0.000 0.326 466 R C -2.342 174.027 176.300 0.116 0.000 0.986 466 R CA -1.826 54.315 56.100 0.068 0.000 0.847 466 R CB 0.612 30.938 30.300 0.043 0.000 1.111 466 R HN 0.035 nan 8.270 nan 0.000 0.452 467 P HA -0.118 nan 4.420 nan 0.000 0.264 467 P C -0.786 176.691 177.300 0.294 0.000 1.183 467 P CA 0.311 63.557 63.100 0.244 0.000 0.763 467 P CB 0.431 32.343 31.700 0.353 0.000 0.807 468 H N 4.893 124.090 119.070 0.211 0.000 2.548 468 H HA 0.156 4.709 4.556 -0.004 0.000 0.331 468 H C -1.648 173.859 175.328 0.298 0.000 1.093 468 H CA -2.042 54.125 56.048 0.199 0.000 1.367 468 H CB 1.092 30.945 29.762 0.153 0.000 1.455 468 H HN 0.228 nan 8.280 nan 0.000 0.519 469 P HA -0.207 nan 4.420 nan 0.000 0.216 469 P C 1.089 178.669 177.300 0.468 0.000 1.154 469 P CA 1.304 64.581 63.100 0.294 0.000 0.865 469 P CB -0.147 31.604 31.700 0.084 0.000 0.789 470 Y N 0.737 121.333 120.300 0.494 0.000 2.421 470 Y HA -0.142 4.405 4.550 -0.005 0.000 0.292 470 Y C 1.996 177.943 175.900 0.078 0.000 1.136 470 Y CA 1.265 59.486 58.100 0.201 0.000 1.255 470 Y CB -0.543 37.941 38.460 0.041 0.000 0.991 470 Y HN 0.049 nan 8.280 nan 0.000 0.552 471 E N -0.986 119.340 120.200 0.211 0.000 2.153 471 E HA -0.217 4.130 4.350 -0.005 0.000 0.194 471 E C 1.711 178.254 176.600 -0.094 0.000 0.988 471 E CA 1.322 57.748 56.400 0.043 0.000 0.811 471 E CB -0.331 29.485 29.700 0.193 0.000 0.746 471 E HN 0.493 nan 8.360 nan 0.000 0.466 472 F N 0.564 120.529 119.950 0.026 0.000 2.206 472 F HA -0.071 4.454 4.527 -0.004 0.000 0.298 472 F C 2.412 178.173 175.800 -0.065 0.000 1.090 472 F CA 0.785 58.816 58.000 0.050 0.000 1.323 472 F CB -0.228 38.809 39.000 0.061 0.000 1.028 472 F HN 0.010 nan 8.300 nan 0.000 0.492 473 A N 0.149 122.923 122.820 -0.077 0.000 1.902 473 A HA -0.120 4.197 4.320 -0.005 0.000 0.217 473 A C 2.174 179.531 177.584 -0.379 0.000 1.181 473 A CA 1.389 53.262 52.037 -0.273 0.000 0.623 473 A CB -0.975 17.712 19.000 -0.521 0.000 0.818 473 A HN 0.389 nan 8.150 nan 0.000 0.443 474 L N -2.713 118.141 121.223 -0.615 0.000 2.131 474 L HA -0.090 4.247 4.340 -0.005 0.000 0.206 474 L C 1.858 178.394 176.870 -0.557 0.000 1.087 474 L CA 1.092 55.449 54.840 -0.806 0.000 0.767 474 L CB -0.163 41.022 42.059 -1.456 0.000 0.917 474 L HN 0.529 nan 8.230 nan 0.000 0.441 475 Y N -4.229 116.017 120.300 -0.091 0.000 2.448 475 Y HA 0.059 4.606 4.550 -0.005 0.000 0.257 475 Y C 1.783 177.635 175.900 -0.080 0.000 1.089 475 Y CA -1.310 56.731 58.100 -0.098 0.000 1.245 475 Y CB -0.656 37.713 38.460 -0.152 0.000 1.282 475 Y HN -0.040 nan 8.280 nan 0.000 0.529 476 Y N 2.769 123.064 120.300 -0.008 0.000 2.181 476 Y HA -0.273 4.274 4.550 -0.004 0.000 0.284 476 Y C 1.562 177.475 175.900 0.023 0.000 1.179 476 Y CA 2.256 60.363 58.100 0.011 0.000 1.179 476 Y CB 0.020 38.537 38.460 0.094 0.000 0.973 476 Y HN 0.237 nan 8.280 nan 0.000 0.519 477 D N -0.061 120.408 120.400 0.115 0.000 2.427 477 D HA 0.064 4.702 4.640 -0.005 0.000 0.224 477 D C 0.537 176.841 176.300 0.007 0.000 1.157 477 D CA 0.411 54.443 54.000 0.054 0.000 0.828 477 D CB -1.303 39.575 40.800 0.128 0.000 0.974 477 D HN 0.214 nan 8.370 nan 0.000 0.498 478 V N 0.000 119.911 119.914 -0.005 0.000 2.409 478 V HA 0.000 4.117 4.120 -0.005 0.000 0.244 478 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 478 V CB 0.000 31.817 31.823 -0.010 0.000 1.184 478 V HN 0.000 nan 8.190 nan 0.000 0.556