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_H 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 0.000 176.554 176.600 -0.077 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 -1.267 113.219 114.554 -0.112 0.000 2.950 5 T HA 0.432 4.779 4.350 -0.005 0.000 0.288 5 T C -2.175 172.333 174.700 -0.320 0.000 1.035 5 T CA -2.111 59.887 62.100 -0.171 0.000 1.028 5 T CB 1.800 70.586 68.868 -0.137 0.000 1.109 5 T HN 0.081 nan 8.240 nan 0.000 0.514 6 P HA -0.140 nan 4.420 nan 0.000 0.216 6 P C 1.156 178.031 177.300 -0.709 0.000 1.157 6 P CA 1.208 63.648 63.100 -1.100 0.000 0.880 6 P CB 0.003 30.979 31.700 -1.207 0.000 0.791 7 D N -0.845 119.403 120.400 -0.254 0.000 2.144 7 D HA -0.154 4.483 4.640 -0.005 0.000 0.199 7 D C 1.478 177.759 176.300 -0.031 0.000 0.984 7 D CA 1.062 55.065 54.000 0.004 0.000 0.834 7 D CB -0.575 40.240 40.800 0.024 0.000 0.955 7 D HN 0.211 nan 8.370 nan 0.000 0.465 8 D N 0.537 120.878 120.400 -0.099 0.000 2.133 8 D HA -0.127 4.510 4.640 -0.005 0.000 0.195 8 D C 2.318 178.576 176.300 -0.070 0.000 0.997 8 D CA 0.621 54.578 54.000 -0.072 0.000 0.840 8 D CB -0.232 40.517 40.800 -0.085 0.000 0.947 8 D HN 0.123 nan 8.370 nan 0.000 0.452 9 V N 0.815 120.634 119.914 -0.159 0.000 2.358 9 V HA -0.216 3.901 4.120 -0.005 0.000 0.246 9 V C 2.240 178.333 176.094 -0.002 0.000 1.047 9 V CA 1.232 63.469 62.300 -0.105 0.000 1.035 9 V CB -0.635 31.134 31.823 -0.089 0.000 0.658 9 V HN 0.021 nan 8.190 nan 0.000 0.452 10 F N 0.756 120.782 119.950 0.128 0.000 2.171 10 F HA -0.125 4.399 4.527 -0.005 0.000 0.300 10 F C 2.373 178.218 175.800 0.075 0.000 1.090 10 F CA 1.673 59.748 58.000 0.124 0.000 1.293 10 F CB -0.728 38.292 39.000 0.034 0.000 1.013 10 F HN 0.081 nan 8.300 nan 0.000 0.486 11 K N 0.421 120.939 120.400 0.196 0.000 2.057 11 K HA -0.186 4.131 4.320 -0.005 0.000 0.206 11 K C 2.164 178.810 176.600 0.078 0.000 1.050 11 K CA 1.115 57.467 56.287 0.109 0.000 0.935 11 K CB -0.449 32.088 32.500 0.060 0.000 0.715 11 K HN 0.211 nan 8.250 nan 0.000 0.439 12 L N 1.148 122.407 121.223 0.059 0.000 2.017 12 L HA -0.122 4.215 4.340 -0.005 0.000 0.208 12 L C 2.225 179.127 176.870 0.053 0.000 1.073 12 L CA 2.119 56.980 54.840 0.035 0.000 0.745 12 L CB -0.738 41.325 42.059 0.006 0.000 0.894 12 L HN 0.233 nan 8.230 nan 0.000 0.432 13 A N -0.758 122.124 122.820 0.104 0.000 1.883 13 A HA -0.280 4.037 4.320 -0.005 0.000 0.217 13 A C 2.484 180.126 177.584 0.097 0.000 1.186 13 A CA 2.173 54.281 52.037 0.118 0.000 0.624 13 A CB -0.609 18.538 19.000 0.245 0.000 0.822 13 A HN 0.496 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 -0.141 4.176 4.320 -0.005 0.000 0.205 14 K C 1.468 178.094 176.600 0.044 0.000 1.049 14 K CA 1.374 57.706 56.287 0.075 0.000 0.939 14 K CB -0.159 32.387 32.500 0.077 0.000 0.717 14 K HN 0.353 nan 8.250 nan 0.000 0.438 15 D N 0.920 121.344 120.400 0.040 0.000 2.149 15 D HA -0.149 4.489 4.640 -0.005 0.000 0.198 15 D C 1.509 177.817 176.300 0.012 0.000 0.990 15 D CA 1.102 55.115 54.000 0.021 0.000 0.839 15 D CB 0.030 40.840 40.800 0.017 0.000 0.948 15 D HN 0.217 nan 8.370 nan 0.000 0.460 16 E N 0.202 120.410 120.200 0.013 0.000 2.478 16 E HA 0.009 4.357 4.350 -0.005 0.000 0.194 16 E C 0.145 176.743 176.600 -0.002 0.000 1.045 16 E CA 0.006 56.406 56.400 0.001 0.000 0.868 16 E CB 0.260 29.957 29.700 -0.005 0.000 0.885 16 E HN 0.262 nan 8.360 nan 0.000 0.505 17 K N 0.299 120.701 120.400 0.004 0.000 3.150 17 K HA -0.140 4.177 4.320 -0.005 0.000 0.267 17 K C -0.497 176.089 176.600 -0.023 0.000 1.028 17 K CA 0.019 56.302 56.287 -0.006 0.000 0.753 17 K CB -1.574 30.920 32.500 -0.011 0.000 1.288 17 K HN -0.065 nan 8.250 nan 0.000 0.473 18 V N 1.188 121.094 119.914 -0.014 0.000 2.673 18 V HA -0.088 4.029 4.120 -0.005 0.000 0.303 18 V C 1.755 177.798 176.094 -0.085 0.000 1.046 18 V CA 0.857 63.137 62.300 -0.034 0.000 1.126 18 V CB 1.416 33.232 31.823 -0.012 0.000 0.934 18 V HN 0.440 nan 8.190 nan 0.000 0.487 19 E N 2.881 122.977 120.200 -0.173 0.000 2.251 19 E HA 0.087 4.435 4.350 -0.005 0.000 0.194 19 E C -0.574 175.668 176.600 -0.596 0.000 0.964 19 E CA 0.291 56.443 56.400 -0.415 0.000 0.868 19 E CB 0.462 29.835 29.700 -0.546 0.000 0.828 19 E HN 0.705 nan 8.360 nan 0.000 0.481 20 Y N -0.914 119.391 120.300 0.008 0.000 2.576 20 Y HA 0.453 5.001 4.550 -0.005 0.000 0.346 20 Y C -0.580 175.285 175.900 -0.059 0.000 1.018 20 Y CA -1.156 56.941 58.100 -0.006 0.000 1.050 20 Y CB 1.887 40.349 38.460 0.004 0.000 1.280 20 Y HN -0.338 nan 8.280 nan 0.000 0.474 21 V N 1.624 121.592 119.914 0.091 0.000 2.448 21 V HA 0.294 4.411 4.120 -0.005 0.000 0.295 21 V C -1.070 174.961 176.094 -0.106 0.000 1.025 21 V CA -0.813 61.420 62.300 -0.111 0.000 0.859 21 V CB 1.745 33.365 31.823 -0.338 0.000 0.988 21 V HN 0.696 nan 8.190 nan 0.000 0.431 22 D N 3.227 123.549 120.400 -0.129 0.000 2.317 22 D HA 0.391 5.028 4.640 -0.005 0.000 0.234 22 D C -0.438 175.717 176.300 -0.241 0.000 1.112 22 D CA -0.093 53.817 54.000 -0.150 0.000 0.840 22 D CB 1.579 42.334 40.800 -0.074 0.000 1.078 22 D HN 0.284 nan 8.370 nan 0.000 0.486 23 V N 5.796 125.398 119.914 -0.519 0.000 2.372 23 V HA 0.299 4.416 4.120 -0.005 0.000 0.261 23 V C 0.623 176.396 176.094 -0.535 0.000 1.055 23 V CA -0.277 61.540 62.300 -0.804 0.000 0.930 23 V CB 0.204 31.001 31.823 -1.709 0.000 1.031 23 V HN 0.408 nan 8.190 nan 0.000 0.479 24 R N 5.175 125.575 120.500 -0.167 0.000 2.532 24 R HA 0.791 5.128 4.340 -0.005 0.000 0.295 24 R C -0.914 175.437 176.300 0.085 0.000 0.968 24 R CA -0.429 55.606 56.100 -0.107 0.000 0.916 24 R CB 2.027 32.242 30.300 -0.143 0.000 1.124 24 R HN 0.702 nan 8.270 nan 0.000 0.463 25 F N -1.604 118.273 119.950 -0.121 0.000 2.631 25 F HA 0.510 5.035 4.527 -0.004 0.000 0.308 25 F C -0.894 174.864 175.800 -0.070 0.000 1.097 25 F CA -1.381 56.561 58.000 -0.096 0.000 0.952 25 F CB 0.830 39.786 39.000 -0.073 0.000 1.307 25 F HN 0.401 nan 8.300 nan 0.000 0.450 26 C N 3.359 122.663 119.300 0.008 0.000 2.350 26 C HA 0.563 5.021 4.460 -0.005 0.000 0.348 26 C C -0.194 174.826 174.990 0.049 0.000 1.260 26 C CA -0.311 58.687 59.018 -0.033 0.000 1.966 26 C CB -0.236 27.471 27.740 -0.055 0.000 2.380 26 C HN 0.958 nan 8.230 nan 0.000 0.535 27 D N 3.619 124.036 120.400 0.028 0.000 2.423 27 D HA 0.096 4.733 4.640 -0.005 0.000 0.255 27 D C 0.917 177.272 176.300 0.092 0.000 1.174 27 D CA -0.676 53.375 54.000 0.086 0.000 1.008 27 D CB 0.399 41.236 40.800 0.061 0.000 1.101 27 D HN 0.361 nan 8.370 nan 0.000 0.516 28 L N 0.478 121.754 121.223 0.088 0.000 1.970 28 L HA -0.036 4.301 4.340 -0.005 0.000 0.212 28 L C -0.859 176.126 176.870 0.192 0.000 1.071 28 L CA 1.889 56.804 54.840 0.125 0.000 0.751 28 L CB -1.553 40.532 42.059 0.044 0.000 0.889 28 L HN 0.479 nan 8.230 nan 0.000 0.432 29 P HA -0.016 nan 4.420 nan 0.000 0.220 29 P C 0.685 178.081 177.300 0.160 0.000 1.148 29 P CA 1.919 65.046 63.100 0.044 0.000 0.803 29 P CB 0.020 31.693 31.700 -0.046 0.000 0.782 30 G N -1.618 107.255 108.800 0.122 0.000 2.174 30 G HA2 -0.086 3.871 3.960 -0.005 0.000 0.140 30 G HA3 -0.086 3.871 3.960 -0.005 0.000 0.140 30 G C -0.201 174.733 174.900 0.057 0.000 1.031 30 G CA -0.559 44.611 45.100 0.116 0.000 0.728 30 G HN 0.129 nan 8.290 nan 0.000 0.496 31 I N 2.060 122.649 120.570 0.030 0.000 2.385 31 I HA 0.454 4.621 4.170 -0.005 0.000 0.294 31 I C 0.664 176.746 176.117 -0.059 0.000 0.988 31 I CA -0.697 60.596 61.300 -0.012 0.000 1.265 31 I CB 1.256 39.250 38.000 -0.011 0.000 1.388 31 I HN -0.031 nan 8.210 nan 0.000 0.480 32 M N 5.378 124.921 119.600 -0.095 0.000 2.200 32 M HA 0.203 4.680 4.480 -0.005 0.000 0.355 32 M C 0.170 176.307 176.300 -0.273 0.000 1.283 32 M CA -0.149 55.042 55.300 -0.183 0.000 1.124 32 M CB 0.503 32.992 32.600 -0.184 0.000 1.625 32 M HN 0.432 nan 8.290 nan 0.000 0.463 33 Q N 2.516 122.017 119.800 -0.499 0.000 2.204 33 Q HA 0.609 4.946 4.340 -0.005 0.000 0.254 33 Q C -0.558 175.108 176.000 -0.557 0.000 0.981 33 Q CA -0.414 55.015 55.803 -0.624 0.000 0.897 33 Q CB 1.972 29.999 28.738 -1.185 0.000 1.273 33 Q HN 0.893 nan 8.270 nan 0.000 0.464 34 H N -1.750 117.044 119.070 -0.459 0.000 3.042 34 H HA 0.711 5.264 4.556 -0.005 0.000 0.346 34 H C -1.320 173.941 175.328 -0.112 0.000 1.294 34 H CA -1.002 54.849 56.048 -0.329 0.000 1.141 34 H CB 1.088 30.673 29.762 -0.294 0.000 1.872 34 H HN 0.505 nan 8.280 nan 0.000 0.541 35 F N -0.889 118.830 119.950 -0.386 0.000 2.692 35 F HA 0.836 5.360 4.527 -0.005 0.000 0.320 35 F C -1.499 174.120 175.800 -0.303 0.000 1.123 35 F CA -1.028 56.694 58.000 -0.463 0.000 0.961 35 F CB 1.879 40.581 39.000 -0.496 0.000 1.383 35 F HN 0.646 nan 8.300 nan 0.000 0.483 36 T N 2.511 117.049 114.554 -0.028 0.000 2.876 36 T HA 0.707 5.054 4.350 -0.005 0.000 0.289 36 T C -0.640 174.087 174.700 0.045 0.000 1.014 36 T CA -0.545 61.508 62.100 -0.078 0.000 0.986 36 T CB 1.669 70.457 68.868 -0.133 0.000 1.021 36 T HN 0.810 nan 8.240 nan 0.000 0.458 37 I N 0.079 120.683 120.570 0.057 0.000 2.740 37 I HA 0.761 4.929 4.170 -0.005 0.000 0.303 37 I C -2.848 173.413 176.117 0.239 0.000 1.044 37 I CA -3.354 58.035 61.300 0.148 0.000 1.064 37 I CB 2.320 40.422 38.000 0.170 0.000 1.249 37 I HN 0.283 nan 8.210 nan 0.000 0.433 38 P HA 0.113 nan 4.420 nan 0.000 0.271 38 P C 0.427 177.858 177.300 0.218 0.000 1.218 38 P CA -0.131 63.169 63.100 0.333 0.000 0.780 38 P CB 1.371 33.215 31.700 0.239 0.000 0.901 39 A N 3.340 126.243 122.820 0.139 0.000 1.908 39 A HA -0.204 4.113 4.320 -0.005 0.000 0.218 39 A C 2.172 179.873 177.584 0.196 0.000 1.181 39 A CA 2.389 54.514 52.037 0.146 0.000 0.627 39 A CB -1.824 17.209 19.000 0.055 0.000 0.818 39 A HN 0.659 nan 8.150 nan 0.000 0.445 40 S N -0.455 115.320 115.700 0.125 0.000 2.488 40 S HA 0.103 4.571 4.470 -0.005 0.000 0.246 40 S C 1.424 176.100 174.600 0.127 0.000 0.992 40 S CA 1.181 59.445 58.200 0.107 0.000 0.963 40 S CB -0.413 62.828 63.200 0.067 0.000 0.754 40 S HN 1.045 nan 8.310 nan 0.000 0.519 41 A N -0.195 122.733 122.820 0.179 0.000 2.430 41 A HA 0.509 4.826 4.320 -0.005 0.000 0.243 41 A C 0.162 177.902 177.584 0.261 0.000 1.254 41 A CA -0.530 51.613 52.037 0.177 0.000 0.914 41 A CB -0.225 18.874 19.000 0.166 0.000 0.998 41 A HN 0.500 nan 8.150 nan 0.000 0.515 42 F N 2.659 122.695 119.950 0.143 0.000 2.334 42 F HA 0.480 5.004 4.527 -0.004 0.000 0.365 42 F C -0.335 175.630 175.800 0.275 0.000 1.124 42 F CA -1.527 56.606 58.000 0.222 0.000 1.166 42 F CB 0.198 39.340 39.000 0.236 0.000 1.355 42 F HN 0.373 nan 8.300 nan 0.000 0.532 43 D N 2.908 123.244 120.400 -0.107 0.000 2.837 43 D HA 0.283 4.920 4.640 -0.005 0.000 0.294 43 D C 0.627 176.884 176.300 -0.070 0.000 1.158 43 D CA -0.678 53.183 54.000 -0.232 0.000 1.073 43 D CB 0.673 41.377 40.800 -0.159 0.000 1.419 43 D HN 0.187 nan 8.370 nan 0.000 0.584 44 K N -0.325 119.999 120.400 -0.128 0.000 2.152 44 K HA -0.109 4.208 4.320 -0.005 0.000 0.206 44 K C 1.875 178.562 176.600 0.145 0.000 1.048 44 K CA 1.678 58.027 56.287 0.103 0.000 0.933 44 K CB -0.324 32.164 32.500 -0.019 0.000 0.721 44 K HN 0.509 nan 8.250 nan 0.000 0.447 45 S N 0.569 116.306 115.700 0.061 0.000 2.469 45 S HA -0.074 4.393 4.470 -0.005 0.000 0.238 45 S C 2.012 176.660 174.600 0.080 0.000 0.998 45 S CA 0.834 59.072 58.200 0.062 0.000 0.957 45 S CB -0.408 62.813 63.200 0.035 0.000 0.764 45 S HN 0.001 nan 8.310 nan 0.000 0.514 46 V N 0.502 120.465 119.914 0.081 0.000 2.379 46 V HA -0.034 4.084 4.120 -0.005 0.000 0.245 46 V C 2.115 178.195 176.094 -0.023 0.000 1.044 46 V CA 1.659 63.986 62.300 0.045 0.000 1.036 46 V CB -0.947 30.873 31.823 -0.005 0.000 0.664 46 V HN 0.482 nan 8.190 nan 0.000 0.453 47 F N 0.330 120.290 119.950 0.017 0.000 2.259 47 F HA -0.065 4.459 4.527 -0.005 0.000 0.298 47 F C 2.246 178.050 175.800 0.005 0.000 1.088 47 F CA 1.331 59.331 58.000 0.001 0.000 1.358 47 F CB -0.266 38.721 39.000 -0.022 0.000 1.040 47 F HN 0.203 nan 8.300 nan 0.000 0.505 48 D N -0.129 120.380 120.400 0.181 0.000 2.144 48 D HA -0.089 4.548 4.640 -0.005 0.000 0.207 48 D C 1.531 177.857 176.300 0.043 0.000 0.970 48 D CA 1.381 55.436 54.000 0.093 0.000 0.853 48 D CB -0.337 40.506 40.800 0.072 0.000 1.007 48 D HN 0.222 nan 8.370 nan 0.000 0.469 49 D N -0.380 120.046 120.400 0.043 0.000 2.338 49 D HA 0.252 4.890 4.640 -0.005 0.000 0.208 49 D C 1.379 177.691 176.300 0.020 0.000 0.997 49 D CA 0.877 54.889 54.000 0.021 0.000 0.880 49 D CB 0.679 41.494 40.800 0.025 0.000 0.980 49 D HN 0.263 nan 8.370 nan 0.000 0.509 50 G N 0.264 109.094 108.800 0.050 0.000 2.685 50 G HA2 -0.155 3.802 3.960 -0.005 0.000 0.387 50 G HA3 -0.155 3.802 3.960 -0.005 0.000 0.387 50 G C -1.017 173.944 174.900 0.101 0.000 1.324 50 G CA -0.716 44.436 45.100 0.087 0.000 0.878 50 G HN 0.168 nan 8.290 nan 0.000 0.527 51 L N 0.440 121.738 121.223 0.125 0.000 2.322 51 L HA 0.714 5.051 4.340 -0.005 0.000 0.281 51 L C 0.945 177.860 176.870 0.076 0.000 1.014 51 L CA -0.587 54.319 54.840 0.110 0.000 0.815 51 L CB 1.832 43.968 42.059 0.128 0.000 1.247 51 L HN 1.167 nan 8.230 nan 0.000 0.421 52 A N 3.253 126.105 122.820 0.053 0.000 2.354 52 A HA 0.688 5.006 4.320 -0.005 0.000 0.269 52 A C -1.100 176.516 177.584 0.054 0.000 1.109 52 A CA -0.012 52.031 52.037 0.010 0.000 0.800 52 A CB 0.494 19.476 19.000 -0.030 0.000 1.045 52 A HN 0.526 nan 8.150 nan 0.000 0.489 53 F N 0.771 120.588 119.950 -0.222 0.000 2.628 53 F HA 0.346 4.870 4.527 -0.005 0.000 0.309 53 F C -0.487 175.145 175.800 -0.279 0.000 1.108 53 F CA -0.983 56.821 58.000 -0.327 0.000 0.971 53 F CB 1.556 40.304 39.000 -0.420 0.000 1.279 53 F HN 0.727 nan 8.300 nan 0.000 0.441 54 D N 2.460 122.305 120.400 -0.926 0.000 2.586 54 D HA 0.235 4.873 4.640 -0.005 0.000 0.234 54 D C 1.157 177.178 176.300 -0.465 0.000 1.132 54 D CA 1.451 55.060 54.000 -0.650 0.000 0.860 54 D CB 1.119 41.496 40.800 -0.705 0.000 1.159 54 D HN 0.756 nan 8.370 nan 0.000 0.490 55 G N 2.117 110.726 108.800 -0.319 0.000 2.985 55 G HA2 -0.093 3.864 3.960 -0.005 0.000 0.209 55 G HA3 -0.093 3.864 3.960 -0.005 0.000 0.209 55 G C 1.214 175.935 174.900 -0.297 0.000 1.165 55 G CA 0.244 45.172 45.100 -0.288 0.000 0.776 55 G HN 0.484 nan 8.290 nan 0.000 0.541 56 S N -0.080 115.460 115.700 -0.267 0.000 2.486 56 S HA 0.035 4.503 4.470 -0.005 0.000 0.220 56 S C 2.438 176.928 174.600 -0.183 0.000 1.011 56 S CA 1.185 59.230 58.200 -0.257 0.000 0.921 56 S CB 0.006 63.096 63.200 -0.183 0.000 0.785 56 S HN 0.251 nan 8.310 nan 0.000 0.517 57 S N 1.565 117.170 115.700 -0.157 0.000 2.377 57 S HA 0.163 4.631 4.470 -0.005 0.000 0.223 57 S C 1.674 176.380 174.600 0.176 0.000 1.030 57 S CA 0.883 59.082 58.200 -0.002 0.000 0.970 57 S CB -0.335 62.806 63.200 -0.098 0.000 0.830 57 S HN 0.496 nan 8.310 nan 0.000 0.473 58 I N 1.256 121.870 120.570 0.074 0.000 2.394 58 I HA -0.110 4.057 4.170 -0.005 0.000 0.251 58 I C 2.521 178.670 176.117 0.053 0.000 1.136 58 I CA 1.057 62.361 61.300 0.006 0.000 1.425 58 I CB -0.143 37.696 38.000 -0.270 0.000 1.079 58 I HN 0.167 nan 8.210 nan 0.000 0.425 59 R N 0.217 120.644 120.500 -0.121 0.000 2.210 59 R HA 0.088 4.426 4.340 -0.005 0.000 0.203 59 R C 1.679 177.919 176.300 -0.101 0.000 1.010 59 R CA 0.785 56.767 56.100 -0.197 0.000 1.008 59 R CB 0.093 30.020 30.300 -0.622 0.000 0.923 59 R HN 0.477 nan 8.270 nan 0.000 0.469 60 G N 0.881 109.657 108.800 -0.041 0.000 2.225 60 G HA2 -0.304 3.653 3.960 -0.005 0.000 0.254 60 G HA3 -0.304 3.653 3.960 -0.005 0.000 0.254 60 G C 0.129 175.126 174.900 0.162 0.000 0.988 60 G CA 0.580 45.740 45.100 0.100 0.000 0.625 60 G HN 0.387 nan 8.290 nan 0.000 0.527 61 F N -0.683 119.326 119.950 0.098 0.000 2.611 61 F HA 0.942 5.466 4.527 -0.005 0.000 0.324 61 F C -0.029 175.802 175.800 0.051 0.000 1.061 61 F CA -1.676 56.373 58.000 0.082 0.000 0.954 61 F CB 0.884 39.943 39.000 0.097 0.000 1.301 61 F HN 0.073 nan 8.300 nan 0.000 0.482 68 D N 2.307 122.604 120.400 -0.173 0.000 2.304 68 D HA 0.607 5.244 4.640 -0.005 0.000 0.250 68 D C -0.413 175.722 176.300 -0.275 0.000 1.107 68 D CA 0.381 54.246 54.000 -0.226 0.000 0.885 68 D CB 0.695 41.374 40.800 -0.202 0.000 1.192 68 D HN 0.233 nan 8.370 nan 0.000 0.436 69 M N 2.222 121.674 119.600 -0.247 0.000 2.598 69 M HA 0.427 4.905 4.480 -0.005 0.000 0.317 69 M C -1.000 175.212 176.300 -0.147 0.000 1.179 69 M CA -1.032 54.128 55.300 -0.232 0.000 0.936 69 M CB 1.630 34.064 32.600 -0.278 0.000 1.713 69 M HN 0.283 nan 8.290 nan 0.000 0.460 70 L N 2.797 123.962 121.223 -0.097 0.000 2.322 70 L HA 0.631 4.969 4.340 -0.005 0.000 0.281 70 L C -1.588 175.326 176.870 0.074 0.000 1.014 70 L CA -0.192 54.638 54.840 -0.017 0.000 0.815 70 L CB 1.106 43.152 42.059 -0.022 0.000 1.247 70 L HN 0.612 nan 8.230 nan 0.000 0.421 71 L N 6.248 127.528 121.223 0.096 0.000 2.313 71 L HA 0.528 4.866 4.340 -0.005 0.000 0.283 71 L C -0.915 176.205 176.870 0.417 0.000 1.013 71 L CA -0.453 54.509 54.840 0.202 0.000 0.816 71 L CB 1.582 43.615 42.059 -0.043 0.000 1.236 71 L HN 0.508 nan 8.230 nan 0.000 0.419 72 L N 5.703 127.214 121.223 0.480 0.000 2.333 72 L HA 0.556 4.894 4.340 -0.005 0.000 0.280 72 L C -2.205 174.677 176.870 0.019 0.000 1.004 72 L CA -1.789 53.219 54.840 0.280 0.000 0.820 72 L CB 2.370 44.538 42.059 0.182 0.000 1.247 72 L HN 0.324 nan 8.230 nan 0.000 0.416 73 P HA 0.070 nan 4.420 nan 0.000 0.278 73 P C -1.338 175.716 177.300 -0.411 0.000 1.238 73 P CA -0.310 62.066 63.100 -1.206 0.000 0.794 73 P CB 1.193 31.987 31.700 -1.511 0.000 0.955 74 D N 3.593 123.782 120.400 -0.352 0.000 2.427 74 D HA 0.164 4.801 4.640 -0.005 0.000 0.226 74 D C -1.454 174.832 176.300 -0.023 0.000 1.076 74 D CA -2.599 51.395 54.000 -0.009 0.000 0.849 74 D CB 0.980 41.759 40.800 -0.035 0.000 1.052 74 D HN 0.110 nan 8.370 nan 0.000 0.515 75 P HA -0.171 nan 4.420 nan 0.000 0.219 75 P C 1.033 178.310 177.300 -0.037 0.000 1.146 75 P CA 0.773 63.939 63.100 0.110 0.000 0.808 75 P CB 0.581 32.341 31.700 0.100 0.000 0.779 76 E N 0.502 120.652 120.200 -0.084 0.000 2.265 76 E HA -0.119 4.228 4.350 -0.005 0.000 0.196 76 E C 1.568 178.009 176.600 -0.265 0.000 0.996 76 E CA 1.551 57.806 56.400 -0.243 0.000 0.832 76 E CB -0.923 28.457 29.700 -0.534 0.000 0.756 76 E HN 0.298 nan 8.360 nan 0.000 0.491 77 T N -2.746 111.694 114.554 -0.190 0.000 3.086 77 T HA 0.433 4.780 4.350 -0.005 0.000 0.250 77 T C 0.662 175.273 174.700 -0.149 0.000 1.074 77 T CA 0.056 62.054 62.100 -0.170 0.000 0.988 77 T CB 0.193 68.982 68.868 -0.132 0.000 0.988 77 T HN 0.176 nan 8.240 nan 0.000 0.530 78 A N 2.450 125.190 122.820 -0.133 0.000 2.492 78 A HA 0.627 4.944 4.320 -0.005 0.000 0.254 78 A C 0.172 177.689 177.584 -0.112 0.000 1.091 78 A CA -0.418 51.549 52.037 -0.116 0.000 0.768 78 A CB 0.141 19.092 19.000 -0.081 0.000 1.028 78 A HN 0.395 nan 8.150 nan 0.000 0.498 79 R N 2.288 122.726 120.500 -0.104 0.000 2.604 79 R HA 0.301 4.638 4.340 -0.005 0.000 0.270 79 R C -1.143 175.114 176.300 -0.071 0.000 1.052 79 R CA -0.922 55.127 56.100 -0.085 0.000 0.902 79 R CB 1.066 31.320 30.300 -0.076 0.000 1.233 79 R HN 0.615 nan 8.270 nan 0.000 0.455 80 I N 2.165 122.699 120.570 -0.060 0.000 2.598 80 I HA -0.022 4.145 4.170 -0.005 0.000 0.284 80 I C 0.873 176.958 176.117 -0.053 0.000 1.140 80 I CA 0.071 61.339 61.300 -0.053 0.000 1.420 80 I CB 0.101 38.071 38.000 -0.051 0.000 1.387 80 I HN 0.385 nan 8.210 nan 0.000 0.553 81 D N 9.826 130.207 120.400 -0.031 0.000 2.339 81 D HA 0.118 4.755 4.640 -0.005 0.000 0.256 81 D C -1.619 174.606 176.300 -0.124 0.000 1.214 81 D CA -1.284 52.715 54.000 -0.002 0.000 0.877 81 D CB 1.685 42.541 40.800 0.093 0.000 1.111 81 D HN 0.301 nan 8.370 nan 0.000 0.478 82 P HA 0.057 nan 4.420 nan 0.000 0.249 82 P C 0.537 177.508 177.300 -0.547 0.000 1.229 82 P CA 0.272 63.048 63.100 -0.541 0.000 0.788 82 P CB 0.063 31.307 31.700 -0.761 0.000 1.072 83 F N -0.634 119.343 119.950 0.045 0.000 2.637 83 F HA 0.317 4.842 4.527 -0.004 0.000 0.284 83 F C 1.439 177.270 175.800 0.051 0.000 1.105 83 F CA -0.512 57.506 58.000 0.030 0.000 1.356 83 F CB -0.490 38.502 39.000 -0.014 0.000 1.096 83 F HN -0.297 nan 8.300 nan 0.000 0.616 84 R N 1.251 121.884 120.500 0.221 0.000 2.401 84 R HA 0.360 4.697 4.340 -0.005 0.000 0.299 84 R C 1.300 177.675 176.300 0.125 0.000 1.064 84 R CA 0.359 56.561 56.100 0.170 0.000 1.000 84 R CB 0.920 31.316 30.300 0.160 0.000 0.973 84 R HN 0.235 nan 8.270 nan 0.000 0.438 85 A N 4.454 127.347 122.820 0.122 0.000 1.883 85 A HA -0.073 4.244 4.320 -0.005 0.000 0.217 85 A C 0.914 178.555 177.584 0.096 0.000 1.186 85 A CA 1.562 53.658 52.037 0.098 0.000 0.624 85 A CB -0.443 18.613 19.000 0.094 0.000 0.822 85 A HN 0.770 nan 8.150 nan 0.000 0.444 86 A N -0.117 122.784 122.820 0.134 0.000 2.454 86 A HA 0.454 4.771 4.320 -0.005 0.000 0.260 86 A C 0.249 177.904 177.584 0.118 0.000 1.106 86 A CA -0.355 51.772 52.037 0.150 0.000 0.780 86 A CB -0.063 19.129 19.000 0.320 0.000 1.044 86 A HN 0.283 nan 8.150 nan 0.000 0.498 87 K N 2.054 122.478 120.400 0.040 0.000 2.430 87 K HA 0.215 4.532 4.320 -0.005 0.000 0.280 87 K C -0.349 176.268 176.600 0.029 0.000 1.063 87 K CA 0.988 57.285 56.287 0.017 0.000 1.071 87 K CB -0.111 32.378 32.500 -0.018 0.000 0.899 87 K HN 0.673 nan 8.250 nan 0.000 0.473 88 T N 4.428 119.008 114.554 0.045 0.000 2.876 88 T HA 0.415 4.762 4.350 -0.005 0.000 0.289 88 T C -1.383 173.313 174.700 -0.007 0.000 1.014 88 T CA -0.758 61.375 62.100 0.054 0.000 0.986 88 T CB 1.121 70.052 68.868 0.104 0.000 1.021 88 T HN 0.372 nan 8.240 nan 0.000 0.458 89 L N 3.707 124.901 121.223 -0.048 0.000 2.287 89 L HA 0.573 4.910 4.340 -0.005 0.000 0.287 89 L C -0.794 175.996 176.870 -0.134 0.000 1.022 89 L CA -0.481 54.297 54.840 -0.103 0.000 0.814 89 L CB 0.765 42.731 42.059 -0.154 0.000 1.217 89 L HN 0.436 nan 8.230 nan 0.000 0.420 90 N N 6.537 125.165 118.700 -0.121 0.000 2.438 90 N HA 0.582 5.319 4.740 -0.005 0.000 0.282 90 N C -0.979 174.449 175.510 -0.136 0.000 1.037 90 N CA -0.059 52.908 53.050 -0.138 0.000 0.942 90 N CB 1.586 39.974 38.487 -0.164 0.000 1.136 90 N HN 0.546 nan 8.380 nan 0.000 0.481 91 I N 1.073 121.584 120.570 -0.098 0.000 2.619 91 I HA 0.310 4.478 4.170 -0.005 0.000 0.292 91 I C -0.520 175.605 176.117 0.014 0.000 1.100 91 I CA -1.048 60.193 61.300 -0.098 0.000 1.043 91 I CB 1.967 39.858 38.000 -0.181 0.000 1.239 91 I HN 0.170 nan 8.210 nan 0.000 0.420 92 N N 4.214 122.856 118.700 -0.095 0.000 2.524 92 N HA 0.608 5.345 4.740 -0.005 0.000 0.283 92 N C -1.145 174.264 175.510 -0.167 0.000 1.142 92 N CA -0.030 52.995 53.050 -0.042 0.000 0.984 92 N CB 1.044 39.453 38.487 -0.130 0.000 1.155 92 N HN 0.347 nan 8.380 nan 0.000 0.467 93 F N 0.050 119.846 119.950 -0.257 0.000 2.593 93 F HA 0.521 5.046 4.527 -0.005 0.000 0.320 93 F C -0.243 175.353 175.800 -0.340 0.000 1.060 93 F CA -0.991 56.871 58.000 -0.230 0.000 0.940 93 F CB 1.301 40.242 39.000 -0.098 0.000 1.268 93 F HN 0.218 nan 8.300 nan 0.000 0.475 94 F N 0.985 121.039 119.950 0.174 0.000 2.425 94 F HA 0.580 5.104 4.527 -0.004 0.000 0.331 94 F C -0.190 175.668 175.800 0.097 0.000 1.085 94 F CA -1.092 56.951 58.000 0.072 0.000 1.028 94 F CB 1.228 40.257 39.000 0.049 0.000 1.177 94 F HN -0.086 nan 8.300 nan 0.000 0.487 95 V N 3.281 123.288 119.914 0.154 0.000 2.407 95 V HA 0.284 4.402 4.120 -0.005 0.000 0.278 95 V C -0.149 175.917 176.094 -0.046 0.000 1.037 95 V CA -0.552 61.793 62.300 0.076 0.000 0.900 95 V CB 0.494 32.368 31.823 0.085 0.000 0.983 95 V HN 0.671 nan 8.190 nan 0.000 0.459 96 H N 1.917 121.021 119.070 0.055 0.000 2.679 96 H HA 0.319 4.873 4.556 -0.005 0.000 0.367 96 H C -0.766 174.529 175.328 -0.055 0.000 1.162 96 H CA -0.774 55.291 56.048 0.028 0.000 1.181 96 H CB 2.362 32.135 29.762 0.018 0.000 1.693 96 H HN 0.731 nan 8.280 nan 0.000 0.538 97 D N 2.269 122.708 120.400 0.064 0.000 2.425 97 D HA 0.018 4.656 4.640 -0.005 0.000 0.247 97 D C -1.537 174.673 176.300 -0.151 0.000 1.147 97 D CA -1.187 52.773 54.000 -0.067 0.000 0.879 97 D CB 1.295 42.110 40.800 0.025 0.000 1.179 97 D HN 0.179 nan 8.370 nan 0.000 0.456 98 P HA -0.084 nan 4.420 nan 0.000 0.216 98 P C 0.743 177.844 177.300 -0.332 0.000 1.153 98 P CA 1.022 63.868 63.100 -0.424 0.000 0.844 98 P CB 0.016 31.334 31.700 -0.638 0.000 0.787 99 F N 0.173 120.128 119.950 0.007 0.000 2.098 99 F HA -0.084 4.441 4.527 -0.004 0.000 0.294 99 F C 2.380 178.189 175.800 0.015 0.000 1.107 99 F CA 1.794 59.798 58.000 0.007 0.000 1.234 99 F CB -2.483 36.519 39.000 0.003 0.000 1.002 99 F HN -0.054 nan 8.300 nan 0.000 0.472 100 T N -2.431 112.243 114.554 0.200 0.000 3.067 100 T HA 0.152 4.499 4.350 -0.005 0.000 0.257 100 T C 1.233 175.986 174.700 0.089 0.000 1.105 100 T CA 0.306 62.489 62.100 0.139 0.000 1.104 100 T CB -0.401 68.553 68.868 0.144 0.000 0.925 100 T HN 0.315 nan 8.240 nan 0.000 0.498 101 L N -0.399 120.864 121.223 0.068 0.000 4.625 101 L HA -0.146 4.191 4.340 -0.005 0.000 0.428 101 L C -0.235 176.755 176.870 0.201 0.000 1.129 101 L CA 0.440 55.320 54.840 0.066 0.000 0.978 101 L CB -1.484 40.569 42.059 -0.010 0.000 2.043 101 L HN 0.419 nan 8.230 nan 0.000 0.847 102 E N 1.000 121.302 120.200 0.171 0.000 2.360 102 E HA 0.210 4.557 4.350 -0.005 0.000 0.269 102 E C -1.973 174.711 176.600 0.141 0.000 1.022 102 E CA -1.786 54.707 56.400 0.154 0.000 0.887 102 E CB 0.477 30.238 29.700 0.102 0.000 0.990 102 E HN 0.035 nan 8.360 nan 0.000 0.426 103 P HA -0.082 nan 4.420 nan 0.000 0.263 103 P C -0.429 176.828 177.300 -0.071 0.000 1.195 103 P CA 0.111 63.048 63.100 -0.272 0.000 0.762 103 P CB -0.055 31.499 31.700 -0.244 0.000 0.799 104 Y N 3.643 123.830 120.300 -0.190 0.000 2.632 104 Y HA -0.005 4.542 4.550 -0.005 0.000 0.329 104 Y C 1.523 177.369 175.900 -0.089 0.000 1.174 104 Y CA -0.148 57.895 58.100 -0.096 0.000 1.469 104 Y CB 0.292 38.705 38.460 -0.079 0.000 1.242 104 Y HN 0.435 nan 8.280 nan 0.000 0.540 105 S N 4.720 120.208 115.700 -0.353 0.000 2.555 105 S HA -0.030 4.438 4.470 -0.005 0.000 0.230 105 S C 1.270 175.544 174.600 -0.543 0.000 0.978 105 S CA 0.760 58.737 58.200 -0.371 0.000 0.934 105 S CB -0.145 62.935 63.200 -0.200 0.000 0.766 105 S HN 0.841 nan 8.310 nan 0.000 0.533 106 R N 0.724 120.601 120.500 -1.038 0.000 2.397 106 R HA 0.227 4.565 4.340 -0.005 0.000 0.241 106 R C -0.511 175.542 176.300 -0.412 0.000 0.914 106 R CA 0.082 55.774 56.100 -0.680 0.000 1.071 106 R CB 0.081 30.036 30.300 -0.576 0.000 1.116 106 R HN 0.345 nan 8.270 nan 0.000 0.524 107 D N 1.597 121.772 120.400 -0.376 0.000 2.336 107 D HA 0.080 4.718 4.640 -0.005 0.000 0.249 107 D C -1.746 174.442 176.300 -0.187 0.000 1.213 107 D CA -2.447 51.487 54.000 -0.109 0.000 0.870 107 D CB 1.621 42.435 40.800 0.023 0.000 1.076 107 D HN -0.158 nan 8.370 nan 0.000 0.483 108 P HA -0.145 nan 4.420 nan 0.000 0.217 108 P C 1.196 178.282 177.300 -0.355 0.000 1.148 108 P CA 1.154 64.113 63.100 -0.236 0.000 0.828 108 P CB 0.225 31.853 31.700 -0.119 0.000 0.783 109 R N -1.001 119.192 120.500 -0.513 0.000 2.092 109 R HA -0.073 4.265 4.340 -0.005 0.000 0.231 109 R C 1.953 178.244 176.300 -0.015 0.000 1.119 109 R CA 1.176 56.984 56.100 -0.487 0.000 0.970 109 R CB -0.802 29.127 30.300 -0.620 0.000 0.864 109 R HN 0.247 nan 8.270 nan 0.000 0.440 110 N N 1.028 119.738 118.700 0.015 0.000 2.166 110 N HA -0.129 4.608 4.740 -0.005 0.000 0.186 110 N C 1.855 177.277 175.510 -0.146 0.000 1.019 110 N CA 1.185 54.217 53.050 -0.031 0.000 0.856 110 N CB -0.171 38.247 38.487 -0.115 0.000 0.993 110 N HN 0.221 nan 8.380 nan 0.000 0.426 111 I N 0.965 121.390 120.570 -0.242 0.000 2.226 111 I HA -0.217 3.950 4.170 -0.005 0.000 0.245 111 I C 2.262 178.213 176.117 -0.277 0.000 1.100 111 I CA 0.944 62.016 61.300 -0.379 0.000 1.374 111 I CB -0.219 37.405 38.000 -0.627 0.000 1.057 111 I HN 0.060 nan 8.210 nan 0.000 0.413 112 A N 0.592 123.322 122.820 -0.149 0.000 1.930 112 A HA -0.228 4.089 4.320 -0.005 0.000 0.217 112 A C 2.424 180.000 177.584 -0.013 0.000 1.175 112 A CA 1.639 53.656 52.037 -0.035 0.000 0.627 112 A CB -0.585 18.482 19.000 0.113 0.000 0.815 112 A HN 0.337 nan 8.150 nan 0.000 0.443 113 R N -0.073 120.425 120.500 -0.004 0.000 2.073 113 R HA -0.116 4.221 4.340 -0.005 0.000 0.234 113 R C 2.090 178.357 176.300 -0.055 0.000 1.134 113 R CA 1.778 57.860 56.100 -0.029 0.000 0.952 113 R CB -0.236 30.013 30.300 -0.084 0.000 0.850 113 R HN 0.474 nan 8.270 nan 0.000 0.433 114 K N -0.208 120.140 120.400 -0.087 0.000 2.097 114 K HA -0.118 4.200 4.320 -0.005 0.000 0.206 114 K C 2.031 178.626 176.600 -0.009 0.000 1.049 114 K CA 1.288 57.532 56.287 -0.072 0.000 0.933 114 K CB -0.103 32.317 32.500 -0.133 0.000 0.717 114 K HN 0.248 nan 8.250 nan 0.000 0.442 115 A N 1.595 124.400 122.820 -0.024 0.000 1.902 115 A HA -0.199 4.118 4.320 -0.005 0.000 0.217 115 A C 1.904 179.563 177.584 0.124 0.000 1.181 115 A CA 1.430 53.504 52.037 0.062 0.000 0.623 115 A CB -0.314 18.706 19.000 0.033 0.000 0.818 115 A HN 0.289 nan 8.150 nan 0.000 0.443 116 E N -0.166 120.073 120.200 0.065 0.000 2.072 116 E HA -0.168 4.179 4.350 -0.005 0.000 0.191 116 E C 1.775 178.404 176.600 0.048 0.000 0.985 116 E CA 1.105 57.537 56.400 0.054 0.000 0.801 116 E CB -0.190 29.516 29.700 0.011 0.000 0.750 116 E HN 0.535 nan 8.360 nan 0.000 0.452 117 N N 0.391 119.115 118.700 0.040 0.000 2.120 117 N HA -0.184 4.553 4.740 -0.005 0.000 0.188 117 N C 1.630 177.183 175.510 0.072 0.000 1.024 117 N CA 0.911 53.983 53.050 0.036 0.000 0.852 117 N CB -0.520 37.977 38.487 0.016 0.000 1.003 117 N HN 0.240 nan 8.380 nan 0.000 0.424 118 Y N 1.594 121.890 120.300 -0.008 0.000 2.128 118 Y HA -0.172 4.375 4.550 -0.005 0.000 0.284 118 Y C 2.279 178.193 175.900 0.023 0.000 1.154 118 Y CA 1.076 59.179 58.100 0.005 0.000 1.149 118 Y CB -0.663 37.801 38.460 0.006 0.000 0.976 118 Y HN 0.007 nan 8.280 nan 0.000 0.505 119 L N 0.579 121.784 121.223 -0.029 0.000 1.997 119 L HA -0.279 4.058 4.340 -0.005 0.000 0.216 119 L C 2.309 179.100 176.870 -0.132 0.000 1.074 119 L CA 2.218 57.003 54.840 -0.092 0.000 0.763 119 L CB -1.021 41.068 42.059 0.051 0.000 0.890 119 L HN 0.392 nan 8.230 nan 0.000 0.434 120 I N -0.460 120.071 120.570 -0.065 0.000 2.151 120 I HA -0.365 3.802 4.170 -0.005 0.000 0.243 120 I C 2.611 178.676 176.117 -0.086 0.000 1.080 120 I CA 1.785 63.054 61.300 -0.051 0.000 1.339 120 I CB -0.568 37.420 38.000 -0.020 0.000 1.039 120 I HN 0.574 nan 8.210 nan 0.000 0.409 121 S N -0.278 115.351 115.700 -0.118 0.000 2.474 121 S HA -0.152 4.315 4.470 -0.005 0.000 0.235 121 S C 1.939 176.435 174.600 -0.172 0.000 0.997 121 S CA 1.332 59.464 58.200 -0.114 0.000 0.949 121 S CB -0.907 62.252 63.200 -0.067 0.000 0.766 121 S HN 0.613 nan 8.310 nan 0.000 0.517 122 T N -2.904 111.478 114.554 -0.288 0.000 3.088 122 T HA 0.378 4.725 4.350 -0.005 0.000 0.259 122 T C 1.815 176.441 174.700 -0.122 0.000 1.122 122 T CA 0.909 62.860 62.100 -0.249 0.000 1.095 122 T CB -0.766 67.889 68.868 -0.354 0.000 0.930 122 T HN 1.175 nan 8.240 nan 0.000 0.508 123 G N 1.382 110.127 108.800 -0.093 0.000 2.196 123 G HA2 -0.324 3.633 3.960 -0.005 0.000 0.268 123 G HA3 -0.324 3.633 3.960 -0.005 0.000 0.268 123 G C 0.836 175.719 174.900 -0.029 0.000 0.975 123 G CA 0.572 45.644 45.100 -0.046 0.000 0.648 123 G HN 0.600 nan 8.290 nan 0.000 0.538 124 I N 0.561 121.109 120.570 -0.037 0.000 2.226 124 I HA 0.254 4.421 4.170 -0.005 0.000 0.245 124 I C 1.608 177.736 176.117 0.019 0.000 1.100 124 I CA 1.666 62.965 61.300 -0.002 0.000 1.374 124 I CB -0.219 37.786 38.000 0.009 0.000 1.057 124 I HN 0.673 nan 8.210 nan 0.000 0.413 125 A N 0.162 122.994 122.820 0.020 0.000 2.586 125 A HA 0.397 4.714 4.320 -0.005 0.000 0.290 125 A C -0.816 176.791 177.584 0.039 0.000 1.086 125 A CA -0.226 51.840 52.037 0.048 0.000 0.665 125 A CB 0.619 19.669 19.000 0.083 0.000 1.279 125 A HN 0.191 nan 8.150 nan 0.000 0.423 126 D N -1.057 119.380 120.400 0.061 0.000 2.417 126 D HA 0.275 4.912 4.640 -0.005 0.000 0.207 126 D C 0.197 176.507 176.300 0.018 0.000 1.075 126 D CA 0.844 54.868 54.000 0.040 0.000 0.851 126 D CB 0.574 41.401 40.800 0.046 0.000 0.976 126 D HN 0.361 nan 8.370 nan 0.000 0.505 127 T N 0.087 114.650 114.554 0.015 0.000 2.971 127 T HA 0.720 5.068 4.350 -0.005 0.000 0.304 127 T C -1.121 173.486 174.700 -0.156 0.000 1.038 127 T CA -0.817 61.199 62.100 -0.140 0.000 1.007 127 T CB 1.913 70.600 68.868 -0.302 0.000 1.055 127 T HN 0.193 nan 8.240 nan 0.000 0.451 128 A N 2.783 125.505 122.820 -0.163 0.000 2.287 128 A HA 0.747 5.064 4.320 -0.005 0.000 0.317 128 A C -1.329 176.175 177.584 -0.133 0.000 1.220 128 A CA -0.616 51.399 52.037 -0.037 0.000 0.835 128 A CB 0.293 19.437 19.000 0.241 0.000 1.180 128 A HN 0.772 nan 8.150 nan 0.000 0.500 129 Y N 1.093 121.385 120.300 -0.013 0.000 2.320 129 Y HA 0.566 5.113 4.550 -0.005 0.000 0.334 129 Y C -0.479 175.282 175.900 -0.230 0.000 1.055 129 Y CA -0.297 57.776 58.100 -0.046 0.000 1.143 129 Y CB 1.255 39.558 38.460 -0.262 0.000 1.193 129 Y HN 0.575 nan 8.280 nan 0.000 0.477 130 F N 1.286 121.285 119.950 0.081 0.000 2.493 130 F HA 0.668 5.192 4.527 -0.005 0.000 0.329 130 F C 0.467 176.257 175.800 -0.017 0.000 1.126 130 F CA -0.925 56.991 58.000 -0.140 0.000 0.937 130 F CB 2.138 40.786 39.000 -0.586 0.000 1.146 130 F HN 0.569 nan 8.300 nan 0.000 0.442 131 G N 1.708 110.571 108.800 0.104 0.000 2.530 131 G HA2 0.716 4.673 3.960 -0.005 0.000 0.316 131 G HA3 0.716 4.673 3.960 -0.005 0.000 0.316 131 G C -1.722 173.265 174.900 0.144 0.000 1.298 131 G CA -0.795 44.392 45.100 0.145 0.000 0.948 131 G HN 0.846 nan 8.290 nan 0.000 0.486 132 A N 2.364 125.216 122.820 0.053 0.000 2.371 132 A HA 0.814 5.131 4.320 -0.005 0.000 0.311 132 A C -0.444 177.085 177.584 -0.092 0.000 1.068 132 A CA -0.743 51.352 52.037 0.098 0.000 0.744 132 A CB 1.446 20.596 19.000 0.251 0.000 1.239 132 A HN 0.601 nan 8.150 nan 0.000 0.435 133 E N 1.332 121.552 120.200 0.032 0.000 2.149 133 E HA 0.512 4.859 4.350 -0.005 0.000 0.255 133 E C -0.639 175.970 176.600 0.014 0.000 0.888 133 E CA -0.483 55.899 56.400 -0.031 0.000 0.742 133 E CB 1.840 31.582 29.700 0.071 0.000 1.164 133 E HN 0.713 nan 8.360 nan 0.000 0.422 134 A N 3.909 126.770 122.820 0.067 0.000 2.287 134 A HA 0.350 4.668 4.320 -0.005 0.000 0.317 134 A C -0.172 177.668 177.584 0.427 0.000 1.220 134 A CA -0.656 51.556 52.037 0.292 0.000 0.835 134 A CB 0.632 19.918 19.000 0.477 0.000 1.180 134 A HN 0.561 nan 8.150 nan 0.000 0.500 135 E N 0.802 121.136 120.200 0.223 0.000 2.318 135 E HA 0.629 4.976 4.350 -0.005 0.000 0.265 135 E C -0.771 175.838 176.600 0.016 0.000 1.069 135 E CA -0.082 56.331 56.400 0.021 0.000 0.893 135 E CB 1.195 30.817 29.700 -0.131 0.000 1.076 135 E HN 0.648 nan 8.360 nan 0.000 0.414 136 F N -1.358 118.365 119.950 -0.379 0.000 2.711 136 F HA 0.540 5.064 4.527 -0.005 0.000 0.313 136 F C -1.609 173.858 175.800 -0.555 0.000 1.141 136 F CA -1.254 56.366 58.000 -0.632 0.000 0.941 136 F CB 0.897 39.129 39.000 -1.280 0.000 1.349 136 F HN 0.269 nan 8.300 nan 0.000 0.464 137 Y N 1.514 121.681 120.300 -0.222 0.000 2.429 137 Y HA 0.694 5.241 4.550 -0.005 0.000 0.342 137 Y C -0.320 175.362 175.900 -0.363 0.000 1.004 137 Y CA -0.900 56.956 58.100 -0.406 0.000 1.075 137 Y CB 2.011 40.179 38.460 -0.487 0.000 1.214 137 Y HN 0.464 nan 8.280 nan 0.000 0.455 138 I N 4.434 124.774 120.570 -0.385 0.000 2.321 138 I HA 0.310 4.477 4.170 -0.005 0.000 0.291 138 I C -1.014 174.878 176.117 -0.376 0.000 0.998 138 I CA -0.274 60.853 61.300 -0.289 0.000 1.227 138 I CB 0.555 38.318 38.000 -0.396 0.000 1.368 138 I HN 0.366 nan 8.210 nan 0.000 0.466 139 F N 3.265 123.308 119.950 0.155 0.000 2.618 139 F HA 0.370 4.894 4.527 -0.005 0.000 0.332 139 F C 1.081 176.978 175.800 0.162 0.000 1.061 139 F CA -0.677 57.436 58.000 0.188 0.000 0.974 139 F CB 1.091 40.196 39.000 0.175 0.000 1.310 139 F HN 0.365 nan 8.300 nan 0.000 0.491 140 D N -0.502 120.135 120.400 0.395 0.000 2.301 140 D HA 0.084 4.721 4.640 -0.005 0.000 0.206 140 D C 0.054 176.447 176.300 0.155 0.000 0.979 140 D CA 0.888 55.016 54.000 0.215 0.000 0.874 140 D CB 0.390 41.291 40.800 0.168 0.000 0.968 140 D HN 0.368 nan 8.370 nan 0.000 0.510 141 S N -0.926 114.886 115.700 0.187 0.000 2.565 141 S HA 0.579 5.046 4.470 -0.005 0.000 0.269 141 S C -1.275 173.368 174.600 0.072 0.000 1.153 141 S CA -0.890 57.374 58.200 0.107 0.000 0.835 141 S CB 2.497 65.739 63.200 0.071 0.000 1.122 141 S HN -0.087 nan 8.310 nan 0.000 0.462 142 V N 1.447 121.404 119.914 0.072 0.000 2.851 142 V HA 0.921 5.038 4.120 -0.005 0.000 0.307 142 V C -1.154 174.976 176.094 0.061 0.000 1.129 142 V CA 0.433 62.777 62.300 0.073 0.000 0.932 142 V CB 1.794 33.702 31.823 0.141 0.000 1.024 142 V HN 1.810 nan 8.190 nan 0.000 0.426 143 S N 5.527 121.272 115.700 0.075 0.000 2.570 143 S HA 0.994 5.461 4.470 -0.005 0.000 0.270 143 S C -1.060 173.409 174.600 -0.219 0.000 1.149 143 S CA -0.605 57.523 58.200 -0.119 0.000 0.837 143 S CB 2.006 65.238 63.200 0.054 0.000 1.124 143 S HN 1.962 nan 8.310 nan 0.000 0.465 144 F N -1.439 118.202 119.950 -0.516 0.000 2.799 144 F HA 0.841 5.365 4.527 -0.004 0.000 0.316 144 F C -1.824 173.565 175.800 -0.686 0.000 1.155 144 F CA -0.815 56.602 58.000 -0.971 0.000 0.916 144 F CB 0.549 39.285 39.000 -0.441 0.000 1.294 144 F HN 0.855 nan 8.300 nan 0.000 0.447 145 D N -0.376 119.779 120.400 -0.408 0.000 2.692 145 D HA 0.577 5.215 4.640 -0.005 0.000 0.290 145 D C -1.764 174.534 176.300 -0.002 0.000 1.281 145 D CA -0.598 53.366 54.000 -0.061 0.000 0.804 145 D CB 1.485 42.285 40.800 0.000 0.000 1.331 145 D HN 0.786 nan 8.370 nan 0.000 0.432 146 S N -0.401 115.322 115.700 0.037 0.000 2.776 146 S HA 0.663 5.130 4.470 -0.005 0.000 0.284 146 S C -1.117 173.504 174.600 0.036 0.000 1.160 146 S CA -0.668 57.551 58.200 0.031 0.000 1.051 146 S CB 0.395 63.604 63.200 0.016 0.000 1.037 146 S HN 0.525 nan 8.310 nan 0.000 0.485 147 R N 1.794 122.318 120.500 0.039 0.000 2.950 147 R HA 0.747 5.084 4.340 -0.005 0.000 0.253 147 R C 1.282 177.602 176.300 0.033 0.000 1.168 147 R CA -0.380 55.742 56.100 0.036 0.000 1.014 147 R CB 0.786 31.110 30.300 0.039 0.000 1.228 147 R HN 0.594 nan 8.270 nan 0.000 0.487 148 A N 0.968 123.807 122.820 0.031 0.000 1.902 148 A HA -0.171 4.146 4.320 -0.005 0.000 0.217 148 A C 1.176 178.787 177.584 0.045 0.000 1.181 148 A CA 1.849 53.909 52.037 0.038 0.000 0.623 148 A CB -0.462 18.558 19.000 0.033 0.000 0.818 148 A HN 0.781 nan 8.150 nan 0.000 0.443 149 N N -0.881 117.836 118.700 0.029 0.000 2.203 149 N HA 0.339 5.076 4.740 -0.005 0.000 0.207 149 N C 0.366 175.855 175.510 -0.035 0.000 1.130 149 N CA 0.932 53.993 53.050 0.019 0.000 0.861 149 N CB 0.522 39.019 38.487 0.015 0.000 1.005 149 N HN 0.495 nan 8.380 nan 0.000 0.507 150 G N -1.284 107.498 108.800 -0.030 0.000 2.338 150 G HA2 0.434 4.391 3.960 -0.005 0.000 0.295 150 G HA3 0.434 4.391 3.960 -0.005 0.000 0.295 150 G C -2.101 172.801 174.900 0.004 0.000 1.461 150 G CA -0.471 44.589 45.100 -0.067 0.000 0.817 150 G HN 0.163 nan 8.290 nan 0.000 0.556 151 S N -1.153 114.560 115.700 0.022 0.000 2.542 151 S HA 0.798 5.265 4.470 -0.005 0.000 0.276 151 S C -1.478 173.220 174.600 0.164 0.000 1.148 151 S CA -0.423 57.821 58.200 0.074 0.000 0.886 151 S CB 0.864 64.075 63.200 0.017 0.000 1.109 151 S HN 1.905 nan 8.310 nan 0.000 0.458 152 F N 2.732 122.684 119.950 0.003 0.000 2.686 152 F HA 0.888 5.413 4.527 -0.003 0.000 0.311 152 F C -1.678 174.199 175.800 0.128 0.000 1.128 152 F CA -1.125 56.869 58.000 -0.010 0.000 0.946 152 F CB 0.871 39.828 39.000 -0.072 0.000 1.336 152 F HN 0.673 nan 8.300 nan 0.000 0.457 153 Y N 0.242 120.466 120.300 -0.127 0.000 2.588 153 Y HA 0.820 5.368 4.550 -0.004 0.000 0.343 153 Y C -1.710 174.232 175.900 0.069 0.000 1.065 153 Y CA -1.180 56.806 58.100 -0.190 0.000 1.038 153 Y CB 2.060 40.416 38.460 -0.173 0.000 1.297 153 Y HN 0.941 nan 8.280 nan 0.000 0.467 154 E N 2.178 122.420 120.200 0.069 0.000 2.307 154 E HA 0.548 4.895 4.350 -0.005 0.000 0.280 154 E C -2.066 174.513 176.600 -0.035 0.000 0.900 154 E CA -0.875 55.477 56.400 -0.081 0.000 0.790 154 E CB 2.060 31.785 29.700 0.043 0.000 1.261 154 E HN 1.012 nan 8.360 nan 0.000 0.405 155 V N 0.942 120.732 119.914 -0.207 0.000 2.630 155 V HA 0.866 4.983 4.120 -0.005 0.000 0.305 155 V C -0.577 175.347 176.094 -0.284 0.000 1.046 155 V CA -0.527 61.512 62.300 -0.436 0.000 0.934 155 V CB 1.850 33.004 31.823 -1.114 0.000 1.003 155 V HN 0.739 nan 8.190 nan 0.000 0.451 156 D N 1.291 121.665 120.400 -0.044 0.000 2.661 156 D HA 0.841 5.479 4.640 -0.005 0.000 0.228 156 D C -1.057 175.542 176.300 0.497 0.000 1.210 156 D CA 0.192 54.387 54.000 0.325 0.000 0.826 156 D CB 2.412 43.346 40.800 0.222 0.000 1.542 156 D HN 1.234 nan 8.370 nan 0.000 0.447 157 A N 2.200 125.326 122.820 0.510 0.000 2.517 157 A HA 0.441 4.758 4.320 -0.005 0.000 0.297 157 A C 0.919 178.559 177.584 0.093 0.000 1.050 157 A CA -0.570 51.670 52.037 0.338 0.000 0.694 157 A CB 0.644 19.904 19.000 0.433 0.000 1.277 157 A HN 0.559 nan 8.150 nan 0.000 0.400 158 I N 1.424 122.029 120.570 0.058 0.000 2.145 158 I HA -0.316 3.851 4.170 -0.005 0.000 0.244 158 I C 2.414 178.467 176.117 -0.106 0.000 1.075 158 I CA 2.435 63.718 61.300 -0.028 0.000 1.332 158 I CB 0.071 38.052 38.000 -0.031 0.000 1.033 158 I HN 0.769 nan 8.210 nan 0.000 0.410 159 S N 0.198 115.837 115.700 -0.102 0.000 2.605 159 S HA 0.190 4.657 4.470 -0.005 0.000 0.217 159 S C 1.065 175.526 174.600 -0.232 0.000 0.958 159 S CA -0.148 57.976 58.200 -0.127 0.000 0.919 159 S CB -0.693 62.449 63.200 -0.096 0.000 0.780 159 S HN 0.328 nan 8.310 nan 0.000 0.507 160 G N 1.899 110.382 108.800 -0.527 0.000 2.353 160 G HA2 0.161 4.118 3.960 -0.005 0.000 0.239 160 G HA3 0.161 4.118 3.960 -0.005 0.000 0.239 160 G C 0.891 175.087 174.900 -1.173 0.000 1.295 160 G CA -0.287 44.005 45.100 -1.346 0.000 0.884 160 G HN 0.670 nan 8.290 nan 0.000 0.537 161 W N 1.594 122.469 121.300 -0.708 0.000 2.468 161 W HA -0.071 4.587 4.660 -0.004 0.000 0.262 161 W C 1.160 177.588 176.519 -0.151 0.000 1.241 161 W CA 0.525 57.703 57.345 -0.278 0.000 1.232 161 W CB -0.735 28.689 29.460 -0.060 0.000 1.124 161 W HN 0.814 nan 8.180 nan 0.000 0.597 162 W N 1.473 122.537 121.300 -0.393 0.000 3.180 162 W HA 0.259 4.916 4.660 -0.006 0.000 0.254 162 W C 0.718 177.165 176.519 -0.119 0.000 1.318 162 W CA 0.090 57.242 57.345 -0.322 0.000 1.608 162 W CB -1.386 27.718 29.460 -0.593 0.000 1.124 162 W HN -0.292 nan 8.180 nan 0.000 0.694 163 N N 0.764 119.259 118.700 -0.341 0.000 2.234 163 N HA -0.028 4.709 4.740 -0.005 0.000 0.227 163 N C 1.542 176.999 175.510 -0.088 0.000 1.151 163 N CA 1.110 54.053 53.050 -0.179 0.000 0.865 163 N CB 0.019 38.337 38.487 -0.281 0.000 1.066 163 N HN 0.331 nan 8.380 nan 0.000 0.515 164 T N -3.348 111.181 114.554 -0.041 0.000 2.881 164 T HA -0.065 4.282 4.350 -0.005 0.000 0.270 164 T C 1.832 176.531 174.700 -0.002 0.000 1.068 164 T CA 1.301 63.392 62.100 -0.015 0.000 1.131 164 T CB -0.226 68.648 68.868 0.011 0.000 0.871 164 T HN 0.141 nan 8.240 nan 0.000 0.479 165 G N 0.894 109.700 108.800 0.011 0.000 2.777 165 G HA2 0.466 4.423 3.960 -0.005 0.000 0.211 165 G HA3 0.466 4.423 3.960 -0.005 0.000 0.211 165 G C 0.648 175.553 174.900 0.008 0.000 1.149 165 G CA 0.010 45.119 45.100 0.015 0.000 0.785 165 G HN 0.847 nan 8.290 nan 0.000 0.536 166 A N 0.543 123.364 122.820 0.002 0.000 2.548 166 A HA 0.524 4.841 4.320 -0.005 0.000 0.247 166 A C 1.810 179.393 177.584 -0.002 0.000 1.067 166 A CA 0.646 52.683 52.037 0.001 0.000 0.757 166 A CB 0.412 19.408 19.000 -0.005 0.000 0.996 166 A HN 0.732 nan 8.150 nan 0.000 0.504 167 A N 2.798 125.618 122.820 -0.000 0.000 1.898 167 A HA 0.253 4.570 4.320 -0.005 0.000 0.216 167 A C 1.403 178.986 177.584 -0.003 0.000 1.181 167 A CA 2.009 54.045 52.037 -0.001 0.000 0.620 167 A CB -0.556 18.443 19.000 -0.002 0.000 0.819 167 A HN 1.634 nan 8.150 nan 0.000 0.442 168 T N -3.574 110.978 114.554 -0.004 0.000 2.864 168 T HA 0.555 4.903 4.350 -0.005 0.000 0.299 168 T C -0.764 173.932 174.700 -0.006 0.000 1.166 168 T CA -1.000 61.097 62.100 -0.005 0.000 1.007 168 T CB 1.654 70.519 68.868 -0.005 0.000 1.219 168 T HN 0.119 nan 8.240 nan 0.000 0.506 169 E N 0.250 120.445 120.200 -0.008 0.000 2.397 169 E HA 0.434 4.782 4.350 -0.005 0.000 0.254 169 E C 1.643 178.241 176.600 -0.005 0.000 1.231 169 E CA 0.045 56.440 56.400 -0.008 0.000 0.954 169 E CB 0.428 30.120 29.700 -0.013 0.000 1.024 169 E HN 0.853 nan 8.360 nan 0.000 0.481 170 A N 1.405 124.225 122.820 0.000 0.000 1.986 170 A HA -0.205 4.112 4.320 -0.005 0.000 0.220 170 A C 1.322 178.903 177.584 -0.004 0.000 1.171 170 A CA 2.113 54.151 52.037 0.002 0.000 0.640 170 A CB -0.497 18.509 19.000 0.011 0.000 0.811 170 A HN 0.650 nan 8.150 nan 0.000 0.451 171 D N -2.224 118.172 120.400 -0.007 0.000 2.328 171 D HA 0.228 4.866 4.640 -0.005 0.000 0.226 171 D C 1.161 177.455 176.300 -0.010 0.000 1.066 171 D CA 0.922 54.916 54.000 -0.010 0.000 0.861 171 D CB -0.293 40.499 40.800 -0.013 0.000 0.912 171 D HN 0.746 nan 8.370 nan 0.000 0.521 172 G N 1.202 109.997 108.800 -0.009 0.000 2.176 172 G HA2 -0.324 3.633 3.960 -0.005 0.000 0.253 172 G HA3 -0.324 3.633 3.960 -0.005 0.000 0.253 172 G C 0.445 175.340 174.900 -0.008 0.000 0.979 172 G CA 0.473 45.568 45.100 -0.008 0.000 0.641 172 G HN 0.734 nan 8.290 nan 0.000 0.530 173 S N 0.575 116.269 115.700 -0.010 0.000 2.603 173 S HA 0.689 5.156 4.470 -0.005 0.000 0.268 173 S C -1.997 172.598 174.600 -0.008 0.000 1.317 173 S CA -0.876 57.318 58.200 -0.010 0.000 1.012 173 S CB 1.925 65.118 63.200 -0.013 0.000 0.926 173 S HN 0.187 nan 8.310 nan 0.000 0.539 174 P HA 0.246 nan 4.420 nan 0.000 0.274 174 P C -0.630 176.669 177.300 -0.002 0.000 1.231 174 P CA -0.607 62.491 63.100 -0.003 0.000 0.790 174 P CB 0.306 32.006 31.700 0.000 0.000 0.951 175 N N 2.028 120.728 118.700 -0.001 0.000 2.452 175 N HA 0.021 4.758 4.740 -0.005 0.000 0.266 175 N C 0.426 175.945 175.510 0.015 0.000 1.175 175 N CA 0.306 53.357 53.050 0.001 0.000 0.945 175 N CB 0.103 38.588 38.487 -0.003 0.000 1.063 175 N HN 0.255 nan 8.380 nan 0.000 0.472 176 R N 2.423 122.940 120.500 0.028 0.000 2.472 176 R HA 0.217 4.555 4.340 -0.005 0.000 0.279 176 R C 1.026 177.405 176.300 0.131 0.000 0.953 176 R CA 0.120 56.259 56.100 0.066 0.000 1.088 176 R CB 0.074 30.405 30.300 0.051 0.000 1.197 176 R HN 0.832 nan 8.270 nan 0.000 0.536 177 G N 0.943 109.792 108.800 0.081 0.000 2.562 177 G HA2 -0.376 3.581 3.960 -0.005 0.000 0.250 177 G HA3 -0.376 3.581 3.960 -0.005 0.000 0.250 177 G C -0.242 174.763 174.900 0.175 0.000 1.269 177 G CA 0.002 45.141 45.100 0.065 0.000 0.919 177 G HN 0.399 nan 8.290 nan 0.000 0.574 178 Y N -0.773 119.528 120.300 0.001 0.000 3.929 178 Y HA -0.226 4.321 4.550 -0.005 0.000 0.225 178 Y C 1.927 177.827 175.900 -0.000 0.000 1.200 178 Y CA 1.650 59.758 58.100 0.012 0.000 1.791 178 Y CB -1.551 36.910 38.460 0.002 0.000 1.561 178 Y HN 0.597 nan 8.280 nan 0.000 0.657 179 K N -0.308 120.126 120.400 0.057 0.000 2.287 179 K HA 0.226 4.544 4.320 -0.005 0.000 0.199 179 K C 0.955 177.574 176.600 0.031 0.000 1.061 179 K CA 0.671 56.972 56.287 0.023 0.000 0.976 179 K CB 0.523 32.998 32.500 -0.040 0.000 0.898 179 K HN 0.149 nan 8.250 nan 0.000 0.492 180 V N 2.735 122.630 119.914 -0.031 0.000 2.673 180 V HA 0.056 4.174 4.120 -0.005 0.000 0.303 180 V C -0.339 175.616 176.094 -0.232 0.000 1.046 180 V CA -0.342 61.882 62.300 -0.127 0.000 1.126 180 V CB 0.298 31.975 31.823 -0.243 0.000 0.934 180 V HN 0.158 nan 8.190 nan 0.000 0.487 181 R N 5.617 125.985 120.500 -0.221 0.000 2.298 181 R HA 0.381 4.718 4.340 -0.005 0.000 0.310 181 R C -0.260 175.825 176.300 -0.359 0.000 1.068 181 R CA -0.388 55.576 56.100 -0.227 0.000 0.957 181 R CB 0.355 30.507 30.300 -0.246 0.000 1.003 181 R HN 0.829 nan 8.270 nan 0.000 0.454 182 H N 2.167 121.172 119.070 -0.108 0.000 2.483 182 H HA 0.204 4.757 4.556 -0.005 0.000 0.338 182 H C 0.113 175.340 175.328 -0.169 0.000 1.152 182 H CA -0.485 55.489 56.048 -0.124 0.000 1.264 182 H CB 1.222 30.923 29.762 -0.103 0.000 1.510 182 H HN 0.170 nan 8.280 nan 0.000 0.530 183 K N 0.539 120.926 120.400 -0.021 0.000 2.382 183 K HA 0.106 4.423 4.320 -0.005 0.000 0.275 183 K C 1.045 177.557 176.600 -0.145 0.000 1.009 183 K CA 0.723 56.948 56.287 -0.103 0.000 0.970 183 K CB 0.814 33.273 32.500 -0.069 0.000 0.934 183 K HN 1.030 nan 8.250 nan 0.000 0.479 184 G N 0.739 109.383 108.800 -0.259 0.000 2.213 184 G HA2 -0.193 3.764 3.960 -0.005 0.000 0.236 184 G HA3 -0.193 3.764 3.960 -0.005 0.000 0.236 184 G C 0.327 175.022 174.900 -0.340 0.000 0.991 184 G CA -0.176 44.772 45.100 -0.254 0.000 0.629 184 G HN 0.934 nan 8.290 nan 0.000 0.517 185 G N -1.226 107.300 108.800 -0.456 0.000 2.552 185 G HA2 0.578 4.535 3.960 -0.005 0.000 0.288 185 G HA3 0.578 4.535 3.960 -0.005 0.000 0.288 185 G C -0.150 174.447 174.900 -0.504 0.000 1.358 185 G CA -0.116 44.728 45.100 -0.426 0.000 1.305 185 G HN 0.278 nan 8.290 nan 0.000 0.602 186 Y N 1.153 121.160 120.300 -0.488 0.000 2.510 186 Y HA 0.251 4.798 4.550 -0.005 0.000 0.273 186 Y C 0.783 176.208 175.900 -0.793 0.000 1.119 186 Y CA 0.040 57.675 58.100 -0.774 0.000 1.286 186 Y CB 0.434 38.166 38.460 -1.213 0.000 1.061 186 Y HN 0.463 nan 8.280 nan 0.000 0.542 187 F N 1.243 121.263 119.950 0.117 0.000 2.739 187 F HA 0.388 4.913 4.527 -0.005 0.000 0.345 187 F C -2.326 173.502 175.800 0.047 0.000 1.373 187 F CA -3.106 54.936 58.000 0.071 0.000 1.160 187 F CB -0.663 38.365 39.000 0.046 0.000 1.137 187 F HN -0.156 nan 8.300 nan 0.000 0.524 188 P HA 0.208 nan 4.420 nan 0.000 0.272 188 P C 0.150 177.516 177.300 0.109 0.000 1.223 188 P CA -0.125 63.038 63.100 0.105 0.000 0.784 188 P CB 1.614 33.370 31.700 0.094 0.000 0.923 189 V N -0.830 119.132 119.914 0.081 0.000 3.319 189 V HA 0.506 4.624 4.120 -0.005 0.000 0.303 189 V C 0.572 176.690 176.094 0.040 0.000 1.094 189 V CA -0.862 61.473 62.300 0.058 0.000 1.106 189 V CB -0.635 31.209 31.823 0.037 0.000 1.099 189 V HN 0.781 nan 8.190 nan 0.000 0.476 190 A N 2.600 125.425 122.820 0.008 0.000 2.520 190 A HA 0.435 4.753 4.320 -0.005 0.000 0.235 190 A C -0.926 176.600 177.584 -0.097 0.000 1.065 190 A CA -0.225 51.786 52.037 -0.044 0.000 0.764 190 A CB -0.706 18.261 19.000 -0.055 0.000 1.002 190 A HN 0.943 nan 8.150 nan 0.000 0.502 191 P HA 0.050 nan 4.420 nan 0.000 0.249 191 P C 0.585 177.810 177.300 -0.126 0.000 1.229 191 P CA 0.432 63.354 63.100 -0.297 0.000 0.788 191 P CB 0.034 31.331 31.700 -0.671 0.000 1.072 192 N N 0.051 118.784 118.700 0.055 0.000 2.104 192 N HA -0.136 4.601 4.740 -0.005 0.000 0.190 192 N C 0.715 176.288 175.510 0.106 0.000 1.024 192 N CA 1.063 54.222 53.050 0.182 0.000 0.853 192 N CB -0.516 38.098 38.487 0.212 0.000 1.008 192 N HN 0.105 nan 8.380 nan 0.000 0.424 193 D N 0.631 121.076 120.400 0.074 0.000 2.352 193 D HA 0.059 4.697 4.640 -0.005 0.000 0.245 193 D C -0.132 176.176 176.300 0.014 0.000 1.224 193 D CA 0.229 54.280 54.000 0.085 0.000 0.879 193 D CB 0.554 41.409 40.800 0.091 0.000 1.057 193 D HN 0.192 nan 8.370 nan 0.000 0.491 194 Q N 2.662 122.440 119.800 -0.036 0.000 2.247 194 Q HA 0.046 4.383 4.340 -0.005 0.000 0.204 194 Q C -0.130 175.601 176.000 -0.450 0.000 0.872 194 Q CA 0.064 55.707 55.803 -0.266 0.000 0.951 194 Q CB 0.537 29.057 28.738 -0.364 0.000 1.099 194 Q HN 0.592 nan 8.270 nan 0.000 0.501 195 Y N -1.900 118.404 120.300 0.007 0.000 2.706 195 Y HA 0.109 4.657 4.550 -0.004 0.000 0.255 195 Y C 1.416 177.325 175.900 0.015 0.000 1.163 195 Y CA -0.318 57.788 58.100 0.010 0.000 1.174 195 Y CB 0.608 39.072 38.460 0.007 0.000 1.200 195 Y HN -0.109 nan 8.280 nan 0.000 0.544 196 V N 0.071 120.050 119.914 0.108 0.000 2.252 196 V HA -0.318 3.799 4.120 -0.005 0.000 0.249 196 V C 1.765 177.903 176.094 0.073 0.000 1.056 196 V CA 2.384 64.732 62.300 0.080 0.000 1.022 196 V CB -0.177 31.670 31.823 0.040 0.000 0.641 196 V HN 0.391 nan 8.190 nan 0.000 0.445 197 D N -0.396 120.035 120.400 0.053 0.000 2.144 197 D HA -0.116 4.521 4.640 -0.005 0.000 0.200 197 D C 1.956 178.298 176.300 0.069 0.000 0.978 197 D CA 1.021 55.049 54.000 0.047 0.000 0.833 197 D CB -0.226 40.589 40.800 0.025 0.000 0.961 197 D HN 0.340 nan 8.370 nan 0.000 0.470 198 L N 1.226 122.508 121.223 0.098 0.000 2.027 198 L HA -0.075 4.262 4.340 -0.005 0.000 0.206 198 L C 2.176 179.117 176.870 0.119 0.000 1.074 198 L CA 1.564 56.475 54.840 0.117 0.000 0.745 198 L CB -0.309 41.852 42.059 0.169 0.000 0.898 198 L HN -0.164 nan 8.230 nan 0.000 0.433 199 R N -0.335 120.246 120.500 0.134 0.000 2.091 199 R HA -0.173 4.164 4.340 -0.005 0.000 0.238 199 R C 1.887 178.246 176.300 0.099 0.000 1.136 199 R CA 1.631 57.805 56.100 0.124 0.000 0.959 199 R CB -0.538 29.829 30.300 0.111 0.000 0.856 199 R HN 0.457 nan 8.270 nan 0.000 0.437 200 D N 0.360 120.809 120.400 0.082 0.000 2.144 200 D HA -0.122 4.515 4.640 -0.005 0.000 0.199 200 D C 1.710 178.047 176.300 0.061 0.000 0.984 200 D CA 1.222 55.261 54.000 0.066 0.000 0.834 200 D CB -0.029 40.802 40.800 0.053 0.000 0.955 200 D HN 0.165 nan 8.370 nan 0.000 0.465 201 K N -0.184 120.255 120.400 0.064 0.000 2.057 201 K HA -0.047 4.270 4.320 -0.005 0.000 0.207 201 K C 2.229 178.866 176.600 0.063 0.000 1.049 201 K CA 0.889 57.213 56.287 0.062 0.000 0.931 201 K CB -0.055 32.488 32.500 0.070 0.000 0.714 201 K HN 0.142 nan 8.250 nan 0.000 0.440 202 M N 0.587 120.227 119.600 0.066 0.000 2.086 202 M HA -0.184 4.293 4.480 -0.005 0.000 0.261 202 M C 2.252 178.572 176.300 0.034 0.000 1.067 202 M CA 1.446 56.773 55.300 0.045 0.000 1.116 202 M CB -0.307 32.321 32.600 0.046 0.000 1.348 202 M HN 0.184 nan 8.290 nan 0.000 0.407 203 L N -0.187 121.071 121.223 0.058 0.000 2.012 203 L HA -0.242 4.096 4.340 -0.005 0.000 0.210 203 L C 2.387 179.279 176.870 0.037 0.000 1.073 203 L CA 1.683 56.556 54.840 0.055 0.000 0.748 203 L CB -0.499 41.603 42.059 0.071 0.000 0.891 203 L HN 0.353 nan 8.230 nan 0.000 0.431 204 T N -0.261 114.315 114.554 0.037 0.000 2.746 204 T HA -0.154 4.193 4.350 -0.005 0.000 0.267 204 T C 1.626 176.336 174.700 0.016 0.000 1.039 204 T CA 1.482 63.599 62.100 0.027 0.000 1.142 204 T CB -0.276 68.608 68.868 0.025 0.000 0.866 204 T HN 0.343 nan 8.240 nan 0.000 0.444 205 N N 1.183 119.890 118.700 0.011 0.000 2.166 205 N HA 0.032 4.770 4.740 -0.005 0.000 0.186 205 N C 1.850 177.366 175.510 0.010 0.000 1.019 205 N CA 0.729 53.772 53.050 -0.012 0.000 0.856 205 N CB -0.508 37.977 38.487 -0.004 0.000 0.993 205 N HN 0.357 nan 8.380 nan 0.000 0.426 206 L N 0.576 121.792 121.223 -0.012 0.000 1.994 206 L HA -0.100 4.237 4.340 -0.005 0.000 0.208 206 L C 2.156 179.119 176.870 0.154 0.000 1.071 206 L CA 0.961 55.776 54.840 -0.041 0.000 0.745 206 L CB -0.430 41.460 42.059 -0.282 0.000 0.892 206 L HN 0.080 nan 8.230 nan 0.000 0.431 207 I N 0.121 120.742 120.570 0.085 0.000 2.208 207 I HA -0.309 3.858 4.170 -0.005 0.000 0.245 207 I C 2.049 178.204 176.117 0.063 0.000 1.097 207 I CA 1.187 62.538 61.300 0.085 0.000 1.363 207 I CB -0.462 37.570 38.000 0.053 0.000 1.051 207 I HN 0.355 nan 8.210 nan 0.000 0.413 208 N N 0.085 118.809 118.700 0.040 0.000 2.381 208 N HA -0.104 4.634 4.740 -0.005 0.000 0.182 208 N C 1.563 177.080 175.510 0.013 0.000 1.025 208 N CA 0.910 53.966 53.050 0.010 0.000 0.888 208 N CB -0.149 38.328 38.487 -0.017 0.000 0.965 208 N HN 0.132 nan 8.380 nan 0.000 0.438 209 S N -1.002 114.740 115.700 0.070 0.000 2.597 209 S HA 0.315 4.783 4.470 -0.005 0.000 0.224 209 S C 1.150 175.754 174.600 0.007 0.000 0.955 209 S CA 0.321 58.567 58.200 0.076 0.000 0.933 209 S CB 0.005 63.325 63.200 0.199 0.000 0.788 209 S HN 0.562 nan 8.310 nan 0.000 0.488 210 G N 0.843 109.637 108.800 -0.010 0.000 2.175 210 G HA2 -0.238 3.720 3.960 -0.005 0.000 0.244 210 G HA3 -0.238 3.720 3.960 -0.005 0.000 0.244 210 G C 0.009 174.791 174.900 -0.196 0.000 0.982 210 G CA -0.475 44.550 45.100 -0.124 0.000 0.641 210 G HN 0.444 nan 8.290 nan 0.000 0.527 211 F N 0.423 120.293 119.950 -0.133 0.000 2.471 211 F HA 0.571 5.095 4.527 -0.004 0.000 0.353 211 F C 1.188 176.914 175.800 -0.124 0.000 1.113 211 F CA -0.198 57.694 58.000 -0.181 0.000 1.262 211 F CB 0.685 39.540 39.000 -0.242 0.000 1.146 211 F HN -0.032 nan 8.300 nan 0.000 0.578 212 I N 4.737 125.317 120.570 0.017 0.000 2.330 212 I HA 0.198 4.366 4.170 -0.005 0.000 0.289 212 I C -0.885 175.192 176.117 -0.067 0.000 1.001 212 I CA -0.209 61.072 61.300 -0.031 0.000 1.193 212 I CB 0.702 38.650 38.000 -0.087 0.000 1.345 212 I HN 0.216 nan 8.210 nan 0.000 0.461 213 L N 7.260 128.490 121.223 0.011 0.000 2.298 213 L HA 0.556 4.893 4.340 -0.005 0.000 0.284 213 L C -0.048 176.937 176.870 0.192 0.000 1.013 213 L CA -0.107 54.775 54.840 0.070 0.000 0.824 213 L CB 1.288 43.400 42.059 0.089 0.000 1.221 213 L HN 0.718 nan 8.230 nan 0.000 0.418 214 E N 1.741 122.206 120.200 0.442 0.000 2.417 214 E HA 0.327 4.674 4.350 -0.005 0.000 0.200 214 E C -0.640 175.984 176.600 0.040 0.000 0.791 214 E CA -1.023 55.489 56.400 0.187 0.000 0.911 214 E CB 1.530 31.298 29.700 0.114 0.000 1.936 214 E HN 0.275 nan 8.360 nan 0.000 0.395 215 K N 0.548 120.914 120.400 -0.057 0.000 2.504 215 K HA -0.047 4.270 4.320 -0.005 0.000 0.278 215 K C 0.422 176.826 176.600 -0.327 0.000 1.025 215 K CA 1.476 57.686 56.287 -0.129 0.000 1.093 215 K CB -0.121 32.325 32.500 -0.088 0.000 0.873 215 K HN 0.747 nan 8.250 nan 0.000 0.483 216 G N 3.205 111.857 108.800 -0.246 0.000 2.179 216 G HA2 -0.255 3.702 3.960 -0.005 0.000 0.260 216 G HA3 -0.255 3.702 3.960 -0.005 0.000 0.260 216 G C -0.440 174.168 174.900 -0.485 0.000 0.977 216 G CA 0.301 45.216 45.100 -0.307 0.000 0.641 216 G HN 0.833 nan 8.290 nan 0.000 0.533 217 H N 0.738 119.702 119.070 -0.176 0.000 2.459 217 H HA 0.737 5.291 4.556 -0.005 0.000 0.332 217 H C 0.534 175.745 175.328 -0.194 0.000 1.094 217 H CA -0.254 55.623 56.048 -0.284 0.000 1.224 217 H CB 0.974 30.670 29.762 -0.109 0.000 1.449 217 H HN 0.649 nan 8.280 nan 0.000 0.484 218 H N 0.537 119.682 119.070 0.125 0.000 3.017 218 H HA 0.325 4.879 4.556 -0.005 0.000 0.346 218 H C -1.172 174.184 175.328 0.047 0.000 1.286 218 H CA -1.080 55.000 56.048 0.053 0.000 1.120 218 H CB 2.058 31.813 29.762 -0.011 0.000 1.860 218 H HN 0.576 nan 8.280 nan 0.000 0.542 219 E N 2.026 122.352 120.200 0.210 0.000 2.133 219 E HA 0.445 4.793 4.350 -0.005 0.000 0.274 219 E C -1.303 175.319 176.600 0.037 0.000 0.930 219 E CA -0.755 55.724 56.400 0.132 0.000 0.770 219 E CB 1.589 31.352 29.700 0.105 0.000 1.104 219 E HN 0.421 nan 8.360 nan 0.000 0.403 220 V N 2.307 122.214 119.914 -0.012 0.000 2.735 220 V HA 0.787 4.905 4.120 -0.005 0.000 0.310 220 V C 0.256 176.293 176.094 -0.096 0.000 1.061 220 V CA -0.808 61.401 62.300 -0.152 0.000 0.913 220 V CB 1.915 33.538 31.823 -0.334 0.000 1.005 220 V HN 0.743 nan 8.190 nan 0.000 0.428 221 G N 0.666 109.457 108.800 -0.016 0.000 2.638 221 G HA2 0.619 4.576 3.960 -0.005 0.000 0.302 221 G HA3 0.619 4.576 3.960 -0.005 0.000 0.302 221 G C -1.213 173.812 174.900 0.208 0.000 1.365 221 G CA -0.591 44.525 45.100 0.026 0.000 0.987 221 G HN 0.811 nan 8.290 nan 0.000 0.495 222 S N 0.845 116.600 115.700 0.092 0.000 2.750 222 S HA 0.615 5.082 4.470 -0.005 0.000 0.276 222 S C 0.875 175.502 174.600 0.044 0.000 1.165 222 S CA 0.923 59.188 58.200 0.108 0.000 1.047 222 S CB 0.231 63.472 63.200 0.068 0.000 1.056 222 S HN 2.491 nan 8.310 nan 0.000 0.481 223 G N 4.403 113.274 108.800 0.119 0.000 2.634 223 G HA2 -0.291 3.666 3.960 -0.005 0.000 0.309 223 G HA3 -0.291 3.666 3.960 -0.005 0.000 0.309 223 G C 0.976 175.952 174.900 0.125 0.000 1.265 223 G CA 0.415 45.624 45.100 0.183 0.000 0.998 223 G HN 1.683 nan 8.290 nan 0.000 0.551 224 G N 0.244 109.085 108.800 0.070 0.000 2.920 224 G HA2 0.354 4.311 3.960 -0.005 0.000 0.208 224 G HA3 0.354 4.311 3.960 -0.005 0.000 0.208 224 G C 0.765 175.345 174.900 -0.534 0.000 1.159 224 G CA 1.286 46.197 45.100 -0.314 0.000 0.784 224 G HN 0.796 nan 8.290 nan 0.000 0.535 225 Q N 0.047 119.514 119.800 -0.555 0.000 2.230 225 Q HA 0.643 4.980 4.340 -0.005 0.000 0.248 225 Q C -0.621 174.958 176.000 -0.702 0.000 0.915 225 Q CA -0.426 54.808 55.803 -0.948 0.000 0.900 225 Q CB 1.427 29.538 28.738 -1.044 0.000 1.229 225 Q HN 0.180 nan 8.270 nan 0.000 0.439 226 A N 2.876 125.113 122.820 -0.971 0.000 2.609 226 A HA 0.649 4.966 4.320 -0.005 0.000 0.291 226 A C -1.725 175.316 177.584 -0.904 0.000 1.096 226 A CA -0.596 50.922 52.037 -0.865 0.000 0.684 226 A CB 2.125 20.610 19.000 -0.857 0.000 1.282 226 A HN 0.758 nan 8.150 nan 0.000 0.412 227 E N 0.468 120.457 120.200 -0.351 0.000 2.335 227 E HA 0.590 4.938 4.350 -0.005 0.000 0.280 227 E C -2.066 174.644 176.600 0.183 0.000 0.918 227 E CA -0.446 55.955 56.400 0.003 0.000 0.765 227 E CB 1.611 31.307 29.700 -0.007 0.000 1.218 227 E HN 0.575 nan 8.360 nan 0.000 0.425 228 I N 4.491 125.294 120.570 0.389 0.000 2.439 228 I HA 0.286 4.453 4.170 -0.005 0.000 0.285 228 I C -0.314 175.923 176.117 0.200 0.000 1.021 228 I CA -1.000 60.485 61.300 0.309 0.000 1.091 228 I CB 1.304 39.519 38.000 0.359 0.000 1.242 228 I HN 0.422 nan 8.210 nan 0.000 0.439 229 N N 6.427 125.146 118.700 0.032 0.000 2.482 229 N HA 0.553 5.290 4.740 -0.005 0.000 0.279 229 N C -1.142 174.295 175.510 -0.122 0.000 1.182 229 N CA -0.321 52.618 53.050 -0.186 0.000 0.969 229 N CB 1.590 39.959 38.487 -0.197 0.000 1.201 229 N HN 0.528 nan 8.380 nan 0.000 0.523 230 Y N -3.573 116.588 120.300 -0.232 0.000 2.689 230 Y HA 0.360 4.907 4.550 -0.005 0.000 0.333 230 Y C -0.247 175.305 175.900 -0.579 0.000 1.208 230 Y CA -1.387 56.399 58.100 -0.524 0.000 1.055 230 Y CB 0.523 38.913 38.460 -0.116 0.000 1.304 230 Y HN 0.612 nan 8.280 nan 0.000 0.455 231 Q N 2.129 121.655 119.800 -0.457 0.000 2.330 231 Q HA 0.232 4.569 4.340 -0.005 0.000 0.279 231 Q C -0.389 175.566 176.000 -0.076 0.000 1.024 231 Q CA -0.445 55.207 55.803 -0.253 0.000 0.900 231 Q CB 0.347 28.904 28.738 -0.303 0.000 1.221 231 Q HN 0.591 nan 8.270 nan 0.000 0.396 232 F N 2.180 122.151 119.950 0.035 0.000 2.514 232 F HA 0.353 4.878 4.527 -0.005 0.000 0.309 232 F C 0.080 175.949 175.800 0.115 0.000 1.279 232 F CA -0.566 57.471 58.000 0.062 0.000 1.304 232 F CB 0.256 39.254 39.000 -0.003 0.000 1.223 232 F HN 0.544 nan 8.300 nan 0.000 0.563 233 N N -1.619 117.363 118.700 0.469 0.000 2.934 233 N HA 0.266 5.003 4.740 -0.005 0.000 0.253 233 N C -1.626 174.210 175.510 0.544 0.000 1.466 233 N CA -0.238 53.056 53.050 0.406 0.000 0.858 233 N CB 2.003 40.647 38.487 0.263 0.000 1.459 233 N HN 0.889 nan 8.380 nan 0.000 0.532 234 S N 0.144 116.077 115.700 0.388 0.000 2.579 234 S HA 0.169 4.637 4.470 -0.005 0.000 0.275 234 S C 1.835 176.554 174.600 0.199 0.000 1.345 234 S CA -0.517 57.772 58.200 0.148 0.000 1.031 234 S CB 0.632 63.829 63.200 -0.004 0.000 0.892 234 S HN 0.616 nan 8.310 nan 0.000 0.529 235 L N 1.316 122.652 121.223 0.189 0.000 1.987 235 L HA -0.216 4.121 4.340 -0.005 0.000 0.230 235 L C 2.493 179.466 176.870 0.171 0.000 1.089 235 L CA 2.274 57.228 54.840 0.189 0.000 0.802 235 L CB -0.590 41.539 42.059 0.117 0.000 0.905 235 L HN 0.831 nan 8.230 nan 0.000 0.441 236 L N -0.448 120.822 121.223 0.079 0.000 1.990 236 L HA -0.321 4.016 4.340 -0.005 0.000 0.213 236 L C 2.325 179.301 176.870 0.177 0.000 1.072 236 L CA 2.318 57.217 54.840 0.099 0.000 0.755 236 L CB -0.920 41.116 42.059 -0.039 0.000 0.889 236 L HN 0.394 nan 8.230 nan 0.000 0.432 237 H N -1.157 118.020 119.070 0.178 0.000 2.495 237 H HA 0.064 4.617 4.556 -0.005 0.000 0.287 237 H C 2.141 177.556 175.328 0.145 0.000 1.033 237 H CA 0.509 56.636 56.048 0.132 0.000 1.307 237 H CB -0.005 29.810 29.762 0.088 0.000 1.401 237 H HN 0.566 nan 8.280 nan 0.000 0.555 238 A N 1.134 124.154 122.820 0.333 0.000 1.902 238 A HA -0.116 4.201 4.320 -0.005 0.000 0.217 238 A C 2.506 180.336 177.584 0.411 0.000 1.181 238 A CA 1.352 53.621 52.037 0.387 0.000 0.623 238 A CB -0.771 18.478 19.000 0.415 0.000 0.818 238 A HN 0.459 nan 8.150 nan 0.000 0.443 239 A N -0.166 122.818 122.820 0.272 0.000 1.930 239 A HA -0.136 4.181 4.320 -0.005 0.000 0.217 239 A C 1.780 179.159 177.584 -0.341 0.000 1.175 239 A CA 1.631 53.516 52.037 -0.254 0.000 0.627 239 A CB -0.492 18.074 19.000 -0.722 0.000 0.815 239 A HN 0.465 nan 8.150 nan 0.000 0.443 240 D N 0.423 120.807 120.400 -0.026 0.000 2.123 240 D HA -0.149 4.489 4.640 -0.005 0.000 0.196 240 D C 1.223 177.547 176.300 0.041 0.000 0.992 240 D CA 1.493 55.541 54.000 0.081 0.000 0.833 240 D CB -0.364 40.547 40.800 0.185 0.000 0.954 240 D HN 0.357 nan 8.370 nan 0.000 0.455 241 D N 0.175 120.617 120.400 0.070 0.000 2.123 241 D HA -0.152 4.485 4.640 -0.005 0.000 0.196 241 D C 1.986 178.457 176.300 0.284 0.000 0.992 241 D CA 0.652 54.696 54.000 0.073 0.000 0.833 241 D CB -0.254 40.595 40.800 0.083 0.000 0.954 241 D HN 0.144 nan 8.370 nan 0.000 0.455 242 M N 0.729 120.482 119.600 0.256 0.000 2.117 242 M HA -0.135 4.342 4.480 -0.005 0.000 0.262 242 M C 1.751 178.140 176.300 0.149 0.000 1.065 242 M CA 1.447 56.902 55.300 0.258 0.000 1.114 242 M CB -0.317 32.358 32.600 0.126 0.000 1.361 242 M HN -0.179 nan 8.290 nan 0.000 0.408 243 Q N -0.227 119.581 119.800 0.012 0.000 2.084 243 Q HA -0.146 4.192 4.340 -0.005 0.000 0.202 243 Q C 2.202 178.256 176.000 0.089 0.000 0.978 243 Q CA 1.580 57.381 55.803 -0.004 0.000 0.844 243 Q CB -0.977 27.750 28.738 -0.019 0.000 0.898 243 Q HN 0.539 nan 8.270 nan 0.000 0.426 244 L N -0.142 121.180 121.223 0.165 0.000 2.109 244 L HA -0.139 4.198 4.340 -0.005 0.000 0.207 244 L C 2.256 179.344 176.870 0.363 0.000 1.086 244 L CA 1.473 56.471 54.840 0.263 0.000 0.760 244 L CB -0.818 41.380 42.059 0.231 0.000 0.910 244 L HN 0.136 nan 8.230 nan 0.000 0.437 245 Y N 0.745 121.181 120.300 0.226 0.000 2.097 245 Y HA -0.318 4.230 4.550 -0.004 0.000 0.282 245 Y C 2.437 178.315 175.900 -0.037 0.000 1.152 245 Y CA 2.363 60.446 58.100 -0.029 0.000 1.136 245 Y CB -0.265 38.226 38.460 0.051 0.000 0.975 245 Y HN 0.171 nan 8.280 nan 0.000 0.498 246 K N -1.151 119.187 120.400 -0.104 0.000 2.063 246 K HA -0.261 4.056 4.320 -0.005 0.000 0.208 246 K C 2.040 178.534 176.600 -0.177 0.000 1.048 246 K CA 1.834 57.883 56.287 -0.398 0.000 0.928 246 K CB -0.706 31.447 32.500 -0.578 0.000 0.713 246 K HN 0.438 nan 8.250 nan 0.000 0.442 247 Y N 1.562 121.774 120.300 -0.147 0.000 2.165 247 Y HA -0.208 4.339 4.550 -0.004 0.000 0.286 247 Y C 1.833 177.693 175.900 -0.066 0.000 1.155 247 Y CA 1.387 59.427 58.100 -0.099 0.000 1.164 247 Y CB -0.133 38.308 38.460 -0.031 0.000 0.978 247 Y HN -0.043 nan 8.280 nan 0.000 0.513 248 I N -0.708 119.856 120.570 -0.009 0.000 2.286 248 I HA -0.282 3.885 4.170 -0.005 0.000 0.245 248 I C 2.033 178.057 176.117 -0.156 0.000 1.104 248 I CA 0.567 61.895 61.300 0.047 0.000 1.397 248 I CB -0.295 37.777 38.000 0.120 0.000 1.072 248 I HN 0.215 nan 8.210 nan 0.000 0.417 249 I N 1.059 121.424 120.570 -0.341 0.000 2.142 249 I HA -0.275 3.893 4.170 -0.005 0.000 0.240 249 I C 2.418 178.316 176.117 -0.366 0.000 1.078 249 I CA 1.727 62.741 61.300 -0.476 0.000 1.343 249 I CB -1.230 36.230 38.000 -0.900 0.000 1.046 249 I HN 0.230 nan 8.210 nan 0.000 0.405 250 K N 0.556 120.781 120.400 -0.292 0.000 2.063 250 K HA -0.153 4.164 4.320 -0.005 0.000 0.208 250 K C 1.808 178.233 176.600 -0.293 0.000 1.048 250 K CA 1.342 57.503 56.287 -0.210 0.000 0.928 250 K CB -0.127 32.275 32.500 -0.164 0.000 0.713 250 K HN 0.378 nan 8.250 nan 0.000 0.442 251 N N -0.123 118.202 118.700 -0.624 0.000 2.376 251 N HA -0.040 4.697 4.740 -0.005 0.000 0.177 251 N C 1.547 176.569 175.510 -0.812 0.000 1.024 251 N CA 0.958 53.429 53.050 -0.966 0.000 0.893 251 N CB 0.114 37.440 38.487 -1.935 0.000 0.980 251 N HN 0.149 nan 8.380 nan 0.000 0.439 252 T N 1.409 115.687 114.554 -0.461 0.000 2.708 252 T HA -0.085 4.262 4.350 -0.005 0.000 0.266 252 T C 2.102 176.786 174.700 -0.027 0.000 1.037 252 T CA 1.373 63.454 62.100 -0.032 0.000 1.146 252 T CB -0.243 68.675 68.868 0.084 0.000 0.865 252 T HN 0.281 nan 8.240 nan 0.000 0.435 253 A N 1.347 124.137 122.820 -0.050 0.000 1.883 253 A HA -0.139 4.178 4.320 -0.005 0.000 0.217 253 A C 2.177 179.784 177.584 0.038 0.000 1.186 253 A CA 1.404 53.450 52.037 0.015 0.000 0.624 253 A CB -1.166 17.848 19.000 0.024 0.000 0.822 253 A HN 0.714 nan 8.150 nan 0.000 0.444 254 W N 0.587 121.793 121.300 -0.157 0.000 2.335 254 W HA -0.192 4.466 4.660 -0.003 0.000 0.311 254 W C 2.102 178.565 176.519 -0.094 0.000 1.213 254 W CA 2.042 59.309 57.345 -0.130 0.000 1.274 254 W CB -0.341 29.000 29.460 -0.199 0.000 1.148 254 W HN 0.495 nan 8.180 nan 0.000 0.498 255 Q N -0.608 119.232 119.800 0.067 0.000 2.364 255 Q HA -0.116 4.221 4.340 -0.005 0.000 0.207 255 Q C 0.745 176.744 176.000 -0.002 0.000 0.970 255 Q CA 0.786 56.618 55.803 0.049 0.000 0.888 255 Q CB -0.212 28.594 28.738 0.113 0.000 0.951 255 Q HN 0.290 nan 8.270 nan 0.000 0.469 256 N N -0.566 118.123 118.700 -0.018 0.000 2.389 256 N HA 0.095 4.832 4.740 -0.005 0.000 0.260 256 N C 0.126 175.604 175.510 -0.053 0.000 1.191 256 N CA 0.488 53.529 53.050 -0.014 0.000 0.885 256 N CB 1.412 39.915 38.487 0.026 0.000 1.162 256 N HN 0.247 nan 8.380 nan 0.000 0.512 257 G N 1.209 109.925 108.800 -0.139 0.000 2.179 257 G HA2 -0.277 3.680 3.960 -0.005 0.000 0.257 257 G HA3 -0.277 3.680 3.960 -0.005 0.000 0.257 257 G C 0.253 175.063 174.900 -0.151 0.000 1.010 257 G CA 0.644 45.634 45.100 -0.183 0.000 0.736 257 G HN 0.237 nan 8.290 nan 0.000 0.513 258 K N -1.021 119.307 120.400 -0.120 0.000 2.312 258 K HA 0.840 5.157 4.320 -0.005 0.000 0.236 258 K C -0.407 176.186 176.600 -0.012 0.000 1.079 258 K CA -0.186 56.091 56.287 -0.017 0.000 0.900 258 K CB 1.669 34.217 32.500 0.080 0.000 1.297 258 K HN 0.294 nan 8.250 nan 0.000 0.498 259 T N -0.303 114.327 114.554 0.127 0.000 3.032 259 T HA 0.410 4.757 4.350 -0.005 0.000 0.312 259 T C -1.516 173.339 174.700 0.258 0.000 1.078 259 T CA -0.558 61.689 62.100 0.244 0.000 1.028 259 T CB 1.084 70.118 68.868 0.277 0.000 1.091 259 T HN 0.148 nan 8.240 nan 0.000 0.457 260 V N 3.739 123.785 119.914 0.221 0.000 2.630 260 V HA 0.831 4.948 4.120 -0.005 0.000 0.305 260 V C 0.367 176.583 176.094 0.203 0.000 1.046 260 V CA -0.510 61.879 62.300 0.148 0.000 0.934 260 V CB 2.046 33.855 31.823 -0.024 0.000 1.003 260 V HN 1.016 nan 8.190 nan 0.000 0.451 261 T N 3.081 117.758 114.554 0.205 0.000 2.886 261 T HA 0.522 4.869 4.350 -0.005 0.000 0.292 261 T C -0.298 174.482 174.700 0.133 0.000 1.012 261 T CA -0.254 61.988 62.100 0.236 0.000 0.982 261 T CB 0.781 69.827 68.868 0.297 0.000 1.018 261 T HN 0.369 nan 8.240 nan 0.000 0.451 262 F N 3.776 123.834 119.950 0.179 0.000 2.660 262 F HA 0.341 4.866 4.527 -0.004 0.000 0.302 262 F C 1.329 177.225 175.800 0.159 0.000 1.103 262 F CA -0.660 57.453 58.000 0.188 0.000 1.340 262 F CB 0.167 39.250 39.000 0.139 0.000 1.048 262 F HN 0.525 nan 8.300 nan 0.000 0.551 263 M N 0.015 119.771 119.600 0.260 0.000 2.245 263 M HA 0.211 4.688 4.480 -0.005 0.000 0.344 263 M C -1.945 174.448 176.300 0.154 0.000 1.170 263 M CA -1.331 54.068 55.300 0.164 0.000 1.135 263 M CB 0.336 32.983 32.600 0.079 0.000 1.574 263 M HN -0.226 nan 8.290 nan 0.000 0.452 264 P HA -0.089 nan 4.420 nan 0.000 0.216 264 P C -0.225 177.120 177.300 0.076 0.000 1.150 264 P CA 1.664 64.812 63.100 0.081 0.000 0.837 264 P CB 0.119 31.830 31.700 0.018 0.000 0.786 265 K N -1.268 119.157 120.400 0.043 0.000 2.950 265 K HA 0.208 4.526 4.320 -0.005 0.000 0.199 265 K C -2.259 174.323 176.600 -0.030 0.000 1.144 265 K CA -1.461 54.840 56.287 0.023 0.000 0.983 265 K CB 0.471 32.978 32.500 0.011 0.000 1.187 265 K HN -0.114 nan 8.250 nan 0.000 0.595 266 P HA 0.003 nan 4.420 nan 0.000 0.226 266 P C -0.267 176.975 177.300 -0.097 0.000 1.161 266 P CA 0.383 63.424 63.100 -0.099 0.000 0.804 266 P CB 0.689 32.392 31.700 0.005 0.000 0.829 267 L N 0.043 121.214 121.223 -0.086 0.000 2.313 267 L HA 0.398 4.735 4.340 -0.005 0.000 0.283 267 L C -0.025 176.913 176.870 0.114 0.000 1.013 267 L CA -1.369 53.460 54.840 -0.018 0.000 0.816 267 L CB 1.305 43.340 42.059 -0.041 0.000 1.236 267 L HN -0.166 nan 8.230 nan 0.000 0.419 268 F N 3.111 123.065 119.950 0.007 0.000 2.467 268 F HA 0.481 5.005 4.527 -0.005 0.000 0.362 268 F C 1.131 176.994 175.800 0.105 0.000 1.090 268 F CA 0.089 58.110 58.000 0.035 0.000 1.202 268 F CB 0.847 39.867 39.000 0.032 0.000 1.113 268 F HN 0.700 nan 8.300 nan 0.000 0.541 269 G N 3.677 112.131 108.800 -0.576 0.000 2.160 269 G HA2 -0.217 3.740 3.960 -0.005 0.000 0.244 269 G HA3 -0.217 3.740 3.960 -0.005 0.000 0.244 269 G C -0.565 174.291 174.900 -0.073 0.000 1.022 269 G CA 0.236 45.056 45.100 -0.467 0.000 0.741 269 G HN 0.883 nan 8.290 nan 0.000 0.508 270 D N -1.076 119.341 120.400 0.027 0.000 2.583 270 D HA 0.384 5.021 4.640 -0.005 0.000 0.248 270 D C -0.036 176.330 176.300 0.110 0.000 1.209 270 D CA -0.773 53.311 54.000 0.141 0.000 0.848 270 D CB 1.060 42.082 40.800 0.370 0.000 1.431 270 D HN 0.012 nan 8.370 nan 0.000 0.436 271 N N -0.210 118.573 118.700 0.139 0.000 2.357 271 N HA 0.241 4.978 4.740 -0.005 0.000 0.257 271 N C 0.201 175.822 175.510 0.185 0.000 1.250 271 N CA 0.560 53.670 53.050 0.099 0.000 0.862 271 N CB 0.654 39.166 38.487 0.042 0.000 1.066 271 N HN 0.392 nan 8.380 nan 0.000 0.468 272 G N 1.223 110.081 108.800 0.096 0.000 2.616 272 G HA2 0.283 4.240 3.960 -0.005 0.000 0.268 272 G HA3 0.283 4.240 3.960 -0.005 0.000 0.268 272 G C -0.810 174.162 174.900 0.120 0.000 1.213 272 G CA -0.481 44.691 45.100 0.120 0.000 0.926 272 G HN 0.540 nan 8.290 nan 0.000 0.523 273 S N -0.552 115.224 115.700 0.127 0.000 2.498 273 S HA 0.624 5.091 4.470 -0.005 0.000 0.324 273 S C 0.534 175.167 174.600 0.055 0.000 1.071 273 S CA -0.343 57.903 58.200 0.077 0.000 1.113 273 S CB 1.242 64.520 63.200 0.129 0.000 0.976 273 S HN 0.942 nan 8.310 nan 0.000 0.462 274 G N 1.687 110.479 108.800 -0.013 0.000 2.552 274 G HA2 0.685 4.643 3.960 -0.005 0.000 0.324 274 G HA3 0.685 4.643 3.960 -0.005 0.000 0.324 274 G C -0.925 173.949 174.900 -0.043 0.000 1.217 274 G CA -0.740 44.338 45.100 -0.037 0.000 0.989 274 G HN 0.607 nan 8.290 nan 0.000 0.490 275 M N 1.487 121.087 119.600 0.001 0.000 2.007 275 M HA 0.317 4.794 4.480 -0.005 0.000 0.285 275 M C -1.057 175.316 176.300 0.121 0.000 0.893 275 M CA -0.513 54.827 55.300 0.068 0.000 0.925 275 M CB 0.475 33.180 32.600 0.176 0.000 1.568 275 M HN 0.699 nan 8.290 nan 0.000 0.414 276 H N 2.777 121.899 119.070 0.086 0.000 2.848 276 H HA 0.214 4.767 4.556 -0.004 0.000 0.317 276 H C -0.619 174.762 175.328 0.087 0.000 1.046 276 H CA -0.490 55.581 56.048 0.039 0.000 1.470 276 H CB 0.598 30.373 29.762 0.023 0.000 1.483 276 H HN 0.622 nan 8.280 nan 0.000 0.548 277 C N 5.329 124.743 119.300 0.190 0.000 2.264 277 C HA 0.179 4.636 4.460 -0.005 0.000 0.322 277 C C 0.286 175.297 174.990 0.035 0.000 1.210 277 C CA -0.871 58.268 59.018 0.202 0.000 1.539 277 C CB -0.750 27.205 27.740 0.357 0.000 2.167 277 C HN 0.825 nan 8.230 nan 0.000 0.463 278 H N 2.405 121.482 119.070 0.012 0.000 2.610 278 H HA 0.360 4.913 4.556 -0.005 0.000 0.336 278 H C -0.341 174.809 175.328 -0.297 0.000 1.087 278 H CA 0.276 56.264 56.048 -0.099 0.000 1.405 278 H CB 1.131 30.837 29.762 -0.093 0.000 1.460 278 H HN 0.651 nan 8.280 nan 0.000 0.538 279 Q N 1.460 121.092 119.800 -0.282 0.000 2.315 279 Q HA 0.396 4.733 4.340 -0.005 0.000 0.273 279 Q C -1.115 174.629 176.000 -0.427 0.000 1.053 279 Q CA -0.817 54.636 55.803 -0.584 0.000 0.817 279 Q CB 2.782 31.130 28.738 -0.650 0.000 1.326 279 Q HN 0.782 nan 8.270 nan 0.000 0.423 280 S N 1.581 117.071 115.700 -0.351 0.000 2.579 280 S HA 0.727 5.195 4.470 -0.005 0.000 0.272 280 S C -1.291 173.328 174.600 0.033 0.000 1.141 280 S CA -0.835 57.278 58.200 -0.145 0.000 0.843 280 S CB 1.036 64.281 63.200 0.074 0.000 1.122 280 S HN 0.494 nan 8.310 nan 0.000 0.468 281 L N 1.315 122.585 121.223 0.078 0.000 2.325 281 L HA 0.695 5.032 4.340 -0.005 0.000 0.278 281 L C -1.265 175.804 176.870 0.331 0.000 1.023 281 L CA -0.508 54.444 54.840 0.187 0.000 0.811 281 L CB 1.254 43.368 42.059 0.092 0.000 1.249 281 L HN 0.719 nan 8.230 nan 0.000 0.431 282 W N 2.023 123.345 121.300 0.036 0.000 2.936 282 W HA 0.603 5.260 4.660 -0.004 0.000 0.338 282 W C -0.434 176.112 176.519 0.045 0.000 1.121 282 W CA -0.701 56.690 57.345 0.077 0.000 1.209 282 W CB 1.830 31.415 29.460 0.209 0.000 1.420 282 W HN 0.203 nan 8.180 nan 0.000 0.516 283 K N 2.022 122.542 120.400 0.201 0.000 2.482 283 K HA 0.203 4.520 4.320 -0.005 0.000 0.251 283 K C -0.683 175.995 176.600 0.130 0.000 0.936 283 K CA -0.407 55.959 56.287 0.132 0.000 0.791 283 K CB 1.280 33.814 32.500 0.056 0.000 1.213 283 K HN 0.583 nan 8.250 nan 0.000 0.428 284 D N 3.053 123.531 120.400 0.129 0.000 2.686 284 D HA -0.199 4.438 4.640 -0.005 0.000 0.235 284 D C 0.584 176.977 176.300 0.154 0.000 1.160 284 D CA 1.720 55.787 54.000 0.112 0.000 0.645 284 D CB -1.021 39.820 40.800 0.067 0.000 1.039 284 D HN 1.103 nan 8.370 nan 0.000 0.423 285 G N -1.355 107.599 108.800 0.257 0.000 2.168 285 G HA2 -0.114 3.843 3.960 -0.005 0.000 0.263 285 G HA3 -0.114 3.843 3.960 -0.005 0.000 0.263 285 G C 0.332 175.489 174.900 0.427 0.000 0.977 285 G CA 0.805 46.119 45.100 0.356 0.000 0.659 285 G HN 1.219 nan 8.290 nan 0.000 0.533 286 A N 0.384 123.339 122.820 0.225 0.000 2.365 286 A HA 0.908 5.225 4.320 -0.005 0.000 0.318 286 A C -2.225 174.965 177.584 -0.658 0.000 1.091 286 A CA -1.489 50.456 52.037 -0.154 0.000 0.763 286 A CB 2.164 21.101 19.000 -0.106 0.000 1.248 286 A HN 0.137 nan 8.150 nan 0.000 0.442 287 P HA 0.263 nan 4.420 nan 0.000 0.274 287 P C -0.136 176.767 177.300 -0.661 0.000 1.231 287 P CA -0.031 62.107 63.100 -1.603 0.000 0.790 287 P CB 0.966 31.901 31.700 -1.276 0.000 0.951 288 L N 1.024 121.962 121.223 -0.475 0.000 2.858 288 L HA 0.197 4.535 4.340 -0.005 0.000 0.251 288 L C 1.852 178.633 176.870 -0.148 0.000 1.149 288 L CA 0.127 54.836 54.840 -0.219 0.000 0.955 288 L CB -0.072 41.912 42.059 -0.124 0.000 1.289 288 L HN 0.221 nan 8.230 nan 0.000 0.542 289 M N -0.946 118.561 119.600 -0.155 0.000 2.510 289 M HA 0.113 4.590 4.480 -0.005 0.000 0.256 289 M C 0.341 176.620 176.300 -0.034 0.000 1.132 289 M CA 0.508 55.751 55.300 -0.095 0.000 1.105 289 M CB -0.299 32.242 32.600 -0.098 0.000 1.375 289 M HN 0.018 nan 8.290 nan 0.000 0.477 290 Y N 1.627 121.832 120.300 -0.157 0.000 2.310 290 Y HA 0.396 4.943 4.550 -0.005 0.000 0.326 290 Y C -0.747 175.091 175.900 -0.103 0.000 1.151 290 Y CA -0.629 57.396 58.100 -0.125 0.000 1.195 290 Y CB 0.778 39.159 38.460 -0.131 0.000 1.210 290 Y HN 0.021 nan 8.280 nan 0.000 0.483 291 D N 4.020 123.897 120.400 -0.871 0.000 2.688 291 D HA 0.108 4.745 4.640 -0.005 0.000 0.210 291 D C -0.140 175.670 176.300 -0.817 0.000 1.333 291 D CA -0.297 53.294 54.000 -0.681 0.000 0.920 291 D CB 1.157 41.767 40.800 -0.316 0.000 1.554 291 D HN 0.802 nan 8.370 nan 0.000 0.579 292 E N 0.739 120.513 120.200 -0.710 0.000 2.160 292 E HA -0.181 4.166 4.350 -0.005 0.000 0.195 292 E C 1.683 178.147 176.600 -0.228 0.000 0.991 292 E CA 1.820 57.984 56.400 -0.392 0.000 0.810 292 E CB 0.073 29.700 29.700 -0.123 0.000 0.742 292 E HN 0.615 nan 8.360 nan 0.000 0.466 293 T N -1.295 113.144 114.554 -0.191 0.000 3.014 293 T HA 0.057 4.404 4.350 -0.005 0.000 0.263 293 T C 1.150 175.798 174.700 -0.087 0.000 1.078 293 T CA 0.330 62.365 62.100 -0.108 0.000 1.135 293 T CB -0.123 68.696 68.868 -0.081 0.000 0.895 293 T HN 0.128 nan 8.240 nan 0.000 0.480 294 G N 0.243 108.970 108.800 -0.122 0.000 2.539 294 G HA2 0.405 4.363 3.960 -0.005 0.000 0.258 294 G HA3 0.405 4.363 3.960 -0.005 0.000 0.258 294 G C -0.826 174.065 174.900 -0.015 0.000 1.202 294 G CA -0.917 44.149 45.100 -0.057 0.000 0.851 294 G HN 0.477 nan 8.290 nan 0.000 0.556 295 Y N 1.372 121.655 120.300 -0.030 0.000 2.721 295 Y HA 0.239 4.786 4.550 -0.005 0.000 0.329 295 Y C 1.083 176.995 175.900 0.020 0.000 1.211 295 Y CA 0.658 58.759 58.100 0.001 0.000 1.512 295 Y CB 0.330 38.807 38.460 0.029 0.000 1.249 295 Y HN 1.390 nan 8.280 nan 0.000 0.549 296 A N 3.960 126.307 122.820 -0.788 0.000 2.816 296 A HA -0.137 4.180 4.320 -0.005 0.000 0.270 296 A C 1.600 179.040 177.584 -0.240 0.000 1.413 296 A CA 1.380 53.054 52.037 -0.606 0.000 0.866 296 A CB -2.370 16.173 19.000 -0.762 0.000 1.032 296 A HN 2.622 nan 8.150 nan 0.000 0.642 297 G N -2.761 105.915 108.800 -0.207 0.000 2.160 297 G HA2 -0.179 3.778 3.960 -0.005 0.000 0.251 297 G HA3 -0.179 3.778 3.960 -0.005 0.000 0.251 297 G C -0.034 174.722 174.900 -0.241 0.000 1.008 297 G CA 0.494 45.452 45.100 -0.238 0.000 0.724 297 G HN 1.490 nan 8.290 nan 0.000 0.514 298 L N 1.778 122.910 121.223 -0.151 0.000 2.275 298 L HA 0.554 4.891 4.340 -0.005 0.000 0.288 298 L C 1.358 178.147 176.870 -0.134 0.000 1.046 298 L CA -0.245 54.533 54.840 -0.103 0.000 0.805 298 L CB 1.534 43.580 42.059 -0.021 0.000 1.193 298 L HN 0.403 nan 8.230 nan 0.000 0.426 299 S N 0.615 116.230 115.700 -0.141 0.000 2.617 299 S HA 0.077 4.545 4.470 -0.005 0.000 0.259 299 S C 0.643 175.153 174.600 -0.150 0.000 1.301 299 S CA -0.554 57.562 58.200 -0.139 0.000 0.984 299 S CB 0.943 64.074 63.200 -0.115 0.000 0.954 299 S HN 0.610 nan 8.310 nan 0.000 0.572 300 D N 1.065 121.372 120.400 -0.155 0.000 2.144 300 D HA -0.038 4.600 4.640 -0.005 0.000 0.199 300 D C 2.052 178.190 176.300 -0.269 0.000 0.984 300 D CA 1.841 55.684 54.000 -0.261 0.000 0.834 300 D CB -0.983 39.732 40.800 -0.142 0.000 0.955 300 D HN 0.730 nan 8.370 nan 0.000 0.465 301 T N 0.446 114.953 114.554 -0.079 0.000 2.746 301 T HA -0.107 4.240 4.350 -0.005 0.000 0.267 301 T C 2.027 176.738 174.700 0.018 0.000 1.039 301 T CA 1.447 63.562 62.100 0.024 0.000 1.142 301 T CB -0.306 68.579 68.868 0.029 0.000 0.866 301 T HN 0.192 nan 8.240 nan 0.000 0.444 302 A N 1.818 124.601 122.820 -0.061 0.000 1.877 302 A HA -0.097 4.221 4.320 -0.005 0.000 0.216 302 A C 2.326 179.859 177.584 -0.085 0.000 1.186 302 A CA 1.811 53.801 52.037 -0.078 0.000 0.620 302 A CB -0.639 18.295 19.000 -0.110 0.000 0.822 302 A HN 0.426 nan 8.150 nan 0.000 0.443 303 R N -1.086 119.311 120.500 -0.173 0.000 2.096 303 R HA -0.188 4.149 4.340 -0.005 0.000 0.235 303 R C 1.981 178.188 176.300 -0.154 0.000 1.127 303 R CA 1.964 57.921 56.100 -0.239 0.000 0.968 303 R CB -0.455 29.692 30.300 -0.256 0.000 0.861 303 R HN 0.787 nan 8.270 nan 0.000 0.440 304 H N -1.918 117.136 119.070 -0.027 0.000 2.389 304 H HA -0.145 4.408 4.556 -0.005 0.000 0.299 304 H C 1.685 177.020 175.328 0.012 0.000 1.081 304 H CA 1.431 57.469 56.048 -0.016 0.000 1.345 304 H CB -0.095 29.665 29.762 -0.003 0.000 1.393 304 H HN 0.276 nan 8.280 nan 0.000 0.520 305 Y N 1.233 121.551 120.300 0.029 0.000 2.128 305 Y HA -0.266 4.281 4.550 -0.005 0.000 0.284 305 Y C 2.234 178.095 175.900 -0.065 0.000 1.154 305 Y CA 1.471 59.566 58.100 -0.009 0.000 1.149 305 Y CB -0.184 38.261 38.460 -0.026 0.000 0.976 305 Y HN 0.088 nan 8.280 nan 0.000 0.505 306 I N -0.329 120.313 120.570 0.121 0.000 2.163 306 I HA -0.319 3.849 4.170 -0.005 0.000 0.243 306 I C 2.694 178.770 176.117 -0.068 0.000 1.085 306 I CA 1.425 62.697 61.300 -0.047 0.000 1.347 306 I CB -1.055 36.744 38.000 -0.335 0.000 1.044 306 I HN 0.390 nan 8.210 nan 0.000 0.408 307 G N 0.569 109.336 108.800 -0.055 0.000 2.469 307 G HA2 -0.252 3.705 3.960 -0.005 0.000 0.219 307 G HA3 -0.252 3.705 3.960 -0.005 0.000 0.219 307 G C 1.698 176.576 174.900 -0.036 0.000 1.150 307 G CA 1.004 46.088 45.100 -0.025 0.000 0.763 307 G HN 0.516 nan 8.290 nan 0.000 0.561 308 G N 0.696 109.465 108.800 -0.050 0.000 2.418 308 G HA2 -0.122 3.836 3.960 -0.005 0.000 0.217 308 G HA3 -0.122 3.836 3.960 -0.005 0.000 0.217 308 G C 1.828 176.677 174.900 -0.085 0.000 1.158 308 G CA 0.749 45.814 45.100 -0.058 0.000 0.771 308 G HN 0.427 nan 8.290 nan 0.000 0.545 309 L N -0.126 121.016 121.223 -0.136 0.000 2.012 309 L HA -0.042 4.295 4.340 -0.005 0.000 0.210 309 L C 2.934 179.724 176.870 -0.132 0.000 1.073 309 L CA 0.793 55.511 54.840 -0.204 0.000 0.748 309 L CB -0.382 41.512 42.059 -0.275 0.000 0.891 309 L HN 0.192 nan 8.230 nan 0.000 0.431 310 L N -1.373 119.818 121.223 -0.053 0.000 2.109 310 L HA -0.215 4.122 4.340 -0.005 0.000 0.207 310 L C 2.651 179.517 176.870 -0.006 0.000 1.086 310 L CA 0.980 55.830 54.840 0.017 0.000 0.760 310 L CB -0.674 41.423 42.059 0.064 0.000 0.910 310 L HN 0.320 nan 8.230 nan 0.000 0.437 311 H N -0.608 118.361 119.070 -0.168 0.000 2.357 311 H HA -0.134 4.419 4.556 -0.004 0.000 0.301 311 H C 2.062 177.168 175.328 -0.370 0.000 1.082 311 H CA 1.662 57.536 56.048 -0.289 0.000 1.342 311 H CB 0.130 29.639 29.762 -0.422 0.000 1.389 311 H HN 0.255 nan 8.280 nan 0.000 0.511 312 H N -0.577 118.296 119.070 -0.327 0.000 2.539 312 H HA 0.296 4.849 4.556 -0.005 0.000 0.269 312 H C 2.139 177.360 175.328 -0.178 0.000 0.980 312 H CA 0.608 56.393 56.048 -0.438 0.000 1.152 312 H CB -0.070 29.204 29.762 -0.814 0.000 1.407 312 H HN 0.520 nan 8.280 nan 0.000 0.564 313 A N 2.276 125.097 122.820 0.003 0.000 1.915 313 A HA -0.163 4.154 4.320 -0.005 0.000 0.220 313 A C -0.144 177.539 177.584 0.166 0.000 1.198 313 A CA 1.578 53.695 52.037 0.134 0.000 0.647 313 A CB -1.339 17.771 19.000 0.183 0.000 0.825 313 A HN 0.299 nan 8.150 nan 0.000 0.456 314 P HA -0.133 nan 4.420 nan 0.000 0.219 314 P C 1.760 179.138 177.300 0.130 0.000 1.146 314 P CA 1.948 65.111 63.100 0.105 0.000 0.808 314 P CB -0.102 31.625 31.700 0.045 0.000 0.779 315 S N -1.768 114.022 115.700 0.150 0.000 2.475 315 S HA 0.020 4.487 4.470 -0.005 0.000 0.224 315 S C 1.796 176.544 174.600 0.247 0.000 1.042 315 S CA 0.041 58.358 58.200 0.194 0.000 0.935 315 S CB -1.355 61.999 63.200 0.258 0.000 0.801 315 S HN -0.044 nan 8.310 nan 0.000 0.509 316 L N 2.128 123.526 121.223 0.291 0.000 2.079 316 L HA 0.137 4.474 4.340 -0.005 0.000 0.210 316 L C 2.141 179.224 176.870 0.355 0.000 1.081 316 L CA 1.577 56.623 54.840 0.345 0.000 0.752 316 L CB -0.739 41.494 42.059 0.290 0.000 0.896 316 L HN 0.381 nan 8.230 nan 0.000 0.433 317 L N -0.713 120.706 121.223 0.326 0.000 2.353 317 L HA -0.168 4.169 4.340 -0.005 0.000 0.220 317 L C 2.537 179.580 176.870 0.288 0.000 1.133 317 L CA 0.861 55.901 54.840 0.333 0.000 0.798 317 L CB -1.157 41.116 42.059 0.358 0.000 0.922 317 L HN 0.393 nan 8.230 nan 0.000 0.445 318 A N -0.237 122.690 122.820 0.178 0.000 2.076 318 A HA -0.162 4.155 4.320 -0.005 0.000 0.220 318 A C 1.863 179.392 177.584 -0.091 0.000 1.160 318 A CA 1.547 53.606 52.037 0.037 0.000 0.653 318 A CB -0.430 18.484 19.000 -0.144 0.000 0.801 318 A HN 0.412 nan 8.150 nan 0.000 0.455 319 F N -1.258 118.809 119.950 0.195 0.000 2.637 319 F HA 0.034 4.558 4.527 -0.005 0.000 0.284 319 F C 2.646 178.562 175.800 0.194 0.000 1.105 319 F CA 1.035 59.104 58.000 0.116 0.000 1.356 319 F CB -0.016 38.927 39.000 -0.096 0.000 1.096 319 F HN 0.233 nan 8.300 nan 0.000 0.616 320 T N -2.830 111.956 114.554 0.388 0.000 3.054 320 T HA 0.067 4.414 4.350 -0.005 0.000 0.259 320 T C 0.474 175.310 174.700 0.227 0.000 1.092 320 T CA 0.691 62.987 62.100 0.327 0.000 1.121 320 T CB -0.394 68.713 68.868 0.399 0.000 0.912 320 T HN 0.031 nan 8.240 nan 0.000 0.489 321 N N 1.953 120.787 118.700 0.222 0.000 2.703 321 N HA 0.309 5.046 4.740 -0.005 0.000 0.283 321 N C -2.550 173.088 175.510 0.214 0.000 1.851 321 N CA -1.249 51.870 53.050 0.115 0.000 0.826 321 N CB 1.827 40.286 38.487 -0.046 0.000 1.239 321 N HN 0.247 nan 8.380 nan 0.000 0.495 322 P HA -0.007 nan 4.420 nan 0.000 0.253 322 P C -0.190 177.236 177.300 0.210 0.000 1.260 322 P CA 0.591 63.870 63.100 0.298 0.000 0.800 322 P CB 0.080 32.035 31.700 0.425 0.000 1.162 323 T N -4.605 110.066 114.554 0.195 0.000 2.942 323 T HA 0.360 4.707 4.350 -0.005 0.000 0.289 323 T C 1.231 176.060 174.700 0.214 0.000 1.044 323 T CA -0.697 61.487 62.100 0.140 0.000 1.023 323 T CB 1.415 70.331 68.868 0.081 0.000 1.123 323 T HN -0.285 nan 8.240 nan 0.000 0.512 324 V N 1.739 121.734 119.914 0.135 0.000 2.295 324 V HA -0.187 3.931 4.120 -0.005 0.000 0.246 324 V C 2.901 179.096 176.094 0.168 0.000 1.049 324 V CA 2.213 64.606 62.300 0.156 0.000 1.024 324 V CB -1.063 30.791 31.823 0.051 0.000 0.648 324 V HN 1.027 nan 8.190 nan 0.000 0.447 325 N N 0.162 118.901 118.700 0.066 0.000 2.272 325 N HA -0.184 4.553 4.740 -0.005 0.000 0.185 325 N C 1.888 177.399 175.510 0.000 0.000 1.014 325 N CA 1.562 54.623 53.050 0.018 0.000 0.870 325 N CB 0.007 38.475 38.487 -0.032 0.000 0.975 325 N HN 0.484 nan 8.380 nan 0.000 0.433 326 S N -0.181 115.498 115.700 -0.035 0.000 2.402 326 S HA -0.153 4.314 4.470 -0.005 0.000 0.233 326 S C 1.121 175.464 174.600 -0.429 0.000 1.030 326 S CA 1.128 59.170 58.200 -0.264 0.000 1.003 326 S CB -0.340 62.592 63.200 -0.445 0.000 0.813 326 S HN 0.499 nan 8.310 nan 0.000 0.477 327 Y N 0.659 120.984 120.300 0.042 0.000 2.490 327 Y HA 0.224 4.772 4.550 -0.005 0.000 0.281 327 Y C 1.896 177.820 175.900 0.040 0.000 1.174 327 Y CA 0.192 58.319 58.100 0.045 0.000 1.295 327 Y CB 0.017 38.504 38.460 0.045 0.000 1.062 327 Y HN 0.011 nan 8.280 nan 0.000 0.522 328 K N 0.054 120.498 120.400 0.073 0.000 2.365 328 K HA 0.007 4.324 4.320 -0.005 0.000 0.197 328 K C 2.063 178.662 176.600 -0.002 0.000 1.042 328 K CA 0.430 56.744 56.287 0.045 0.000 0.987 328 K CB 0.118 32.639 32.500 0.035 0.000 0.779 328 K HN 0.182 nan 8.250 nan 0.000 0.484 329 R N 0.054 120.533 120.500 -0.035 0.000 2.087 329 R HA 0.154 4.492 4.340 -0.005 0.000 0.216 329 R C 0.160 176.438 176.300 -0.037 0.000 1.114 329 R CA 0.393 56.463 56.100 -0.050 0.000 1.002 329 R CB 0.153 30.424 30.300 -0.047 0.000 0.903 329 R HN 0.046 nan 8.270 nan 0.000 0.445 330 L N 4.005 125.202 121.223 -0.043 0.000 2.416 330 L HA 0.182 4.519 4.340 -0.005 0.000 0.243 330 L C -0.629 176.314 176.870 0.123 0.000 1.373 330 L CA -0.582 54.274 54.840 0.026 0.000 1.227 330 L CB 0.568 42.617 42.059 -0.017 0.000 1.428 330 L HN 0.067 nan 8.230 nan 0.000 0.425 331 V N -0.846 119.149 119.914 0.135 0.000 2.394 331 V HA 0.327 4.444 4.120 -0.005 0.000 0.282 331 V C -1.638 174.666 176.094 0.349 0.000 1.031 331 V CA -2.009 60.430 62.300 0.232 0.000 0.881 331 V CB 1.109 33.045 31.823 0.189 0.000 0.982 331 V HN 0.214 nan 8.190 nan 0.000 0.451 332 P HA -0.057 nan 4.420 nan 0.000 0.228 332 P C 0.980 178.327 177.300 0.077 0.000 1.143 332 P CA 1.773 64.966 63.100 0.154 0.000 0.771 332 P CB -0.040 31.729 31.700 0.115 0.000 0.764 333 G N -3.415 105.400 108.800 0.024 0.000 4.683 333 G HA2 0.355 4.312 3.960 -0.005 0.000 0.273 333 G HA3 0.355 4.312 3.960 -0.005 0.000 0.273 333 G C -0.638 173.817 174.900 -0.741 0.000 1.065 333 G CA -0.107 44.769 45.100 -0.374 0.000 0.837 333 G HN 0.104 nan 8.290 nan 0.000 0.526 334 Y N -0.823 119.501 120.300 0.040 0.000 3.320 334 Y HA 0.362 4.909 4.550 -0.005 0.000 0.276 334 Y C 1.268 177.187 175.900 0.033 0.000 2.015 334 Y CA -0.970 57.151 58.100 0.035 0.000 0.982 334 Y CB 0.429 38.910 38.460 0.036 0.000 1.555 334 Y HN -0.026 nan 8.280 nan 0.000 0.545 335 E N 0.824 121.165 120.200 0.234 0.000 2.502 335 E HA 0.188 4.535 4.350 -0.005 0.000 0.194 335 E C 0.181 176.852 176.600 0.119 0.000 1.062 335 E CA 0.400 56.879 56.400 0.132 0.000 0.867 335 E CB -0.155 29.605 29.700 0.101 0.000 0.888 335 E HN 0.473 nan 8.360 nan 0.000 0.510 336 A N 4.203 127.117 122.820 0.157 0.000 2.583 336 A HA -0.009 4.308 4.320 -0.005 0.000 0.249 336 A C -1.811 175.828 177.584 0.092 0.000 1.035 336 A CA -0.688 51.422 52.037 0.122 0.000 0.777 336 A CB -0.297 18.799 19.000 0.161 0.000 0.942 336 A HN -0.042 nan 8.150 nan 0.000 0.516 337 P HA 0.043 nan 4.420 nan 0.000 0.238 337 P C 0.307 177.641 177.300 0.058 0.000 1.679 337 P CA 0.497 63.625 63.100 0.047 0.000 1.080 337 P CB -0.643 31.064 31.700 0.012 0.000 1.961 338 I N -2.909 117.712 120.570 0.086 0.000 4.227 338 I HA 0.280 4.448 4.170 -0.005 0.000 0.334 338 I C 0.159 176.344 176.117 0.112 0.000 1.341 338 I CA -0.364 61.000 61.300 0.107 0.000 1.123 338 I CB -0.132 37.940 38.000 0.119 0.000 1.097 338 I HN -0.174 nan 8.210 nan 0.000 0.399 339 N N 3.322 122.083 118.700 0.101 0.000 2.411 339 N HA 0.300 5.038 4.740 -0.005 0.000 0.259 339 N C -0.126 175.455 175.510 0.118 0.000 1.103 339 N CA -0.028 53.080 53.050 0.095 0.000 0.954 339 N CB 1.970 40.502 38.487 0.074 0.000 1.085 339 N HN 0.323 nan 8.380 nan 0.000 0.485 340 L N 2.966 124.259 121.223 0.117 0.000 2.650 340 L HA 0.079 4.416 4.340 -0.005 0.000 0.239 340 L C 0.237 177.187 176.870 0.133 0.000 1.412 340 L CA -0.320 54.601 54.840 0.135 0.000 1.219 340 L CB -0.807 41.320 42.059 0.112 0.000 1.534 340 L HN 0.252 nan 8.230 nan 0.000 0.430 341 V N -2.613 117.389 119.914 0.146 0.000 3.102 341 V HA 0.578 4.695 4.120 -0.005 0.000 0.312 341 V C -0.653 175.580 176.094 0.232 0.000 1.135 341 V CA -1.113 61.279 62.300 0.153 0.000 1.022 341 V CB 1.677 33.536 31.823 0.060 0.000 1.056 341 V HN 0.289 nan 8.190 nan 0.000 0.436 342 Y N 0.199 120.539 120.300 0.067 0.000 2.496 342 Y HA 0.921 5.468 4.550 -0.005 0.000 0.331 342 Y C 0.059 176.017 175.900 0.097 0.000 1.140 342 Y CA -0.226 57.928 58.100 0.090 0.000 1.166 342 Y CB 1.928 40.449 38.460 0.102 0.000 1.249 342 Y HN 1.004 nan 8.280 nan 0.000 0.479 343 S N 0.769 116.527 115.700 0.096 0.000 2.615 343 S HA 0.228 4.695 4.470 -0.005 0.000 0.269 343 S C -0.509 174.157 174.600 0.111 0.000 1.161 343 S CA -0.666 57.557 58.200 0.039 0.000 0.817 343 S CB 2.147 65.362 63.200 0.023 0.000 1.131 343 S HN 0.930 nan 8.310 nan 0.000 0.467 344 Q N -0.371 119.486 119.800 0.096 0.000 2.322 344 Q HA 0.388 4.726 4.340 -0.005 0.000 0.250 344 Q C 1.464 177.488 176.000 0.039 0.000 0.853 344 Q CA -0.037 55.800 55.803 0.058 0.000 0.951 344 Q CB 0.287 29.037 28.738 0.019 0.000 1.114 344 Q HN 0.644 nan 8.270 nan 0.000 0.523 345 R N -0.824 119.700 120.500 0.041 0.000 2.412 345 R HA 0.180 4.517 4.340 -0.005 0.000 0.212 345 R C 0.153 176.470 176.300 0.030 0.000 0.878 345 R CA -0.156 55.964 56.100 0.032 0.000 1.022 345 R CB 0.446 30.764 30.300 0.031 0.000 1.265 345 R HN -0.058 nan 8.270 nan 0.000 0.620 346 N N 2.695 121.412 118.700 0.029 0.000 2.399 346 N HA -0.016 4.721 4.740 -0.005 0.000 0.259 346 N C -0.321 175.205 175.510 0.027 0.000 1.160 346 N CA 0.283 53.350 53.050 0.027 0.000 0.946 346 N CB 0.654 39.155 38.487 0.023 0.000 1.156 346 N HN 0.043 nan 8.380 nan 0.000 0.489 347 R N 2.452 122.967 120.500 0.026 0.000 4.779 347 R HA 0.059 4.396 4.340 -0.005 0.000 0.217 347 R C 0.312 176.629 176.300 0.028 0.000 1.934 347 R CA 0.065 56.176 56.100 0.018 0.000 1.623 347 R CB -0.333 29.983 30.300 0.026 0.000 1.364 347 R HN 0.459 nan 8.270 nan 0.000 0.799 348 S N -1.446 114.274 115.700 0.033 0.000 2.760 348 S HA 0.263 4.730 4.470 -0.005 0.000 0.263 348 S C -0.452 174.181 174.600 0.055 0.000 1.007 348 S CA -0.090 58.138 58.200 0.047 0.000 1.358 348 S CB 0.607 63.837 63.200 0.049 0.000 1.228 348 S HN 0.365 nan 8.310 nan 0.000 0.684 349 A N 0.520 123.373 122.820 0.054 0.000 2.306 349 A HA 0.581 4.898 4.320 -0.005 0.000 0.314 349 A C 1.460 179.104 177.584 0.100 0.000 1.164 349 A CA -0.323 51.764 52.037 0.083 0.000 0.822 349 A CB 0.204 19.257 19.000 0.088 0.000 1.130 349 A HN 0.513 nan 8.150 nan 0.000 0.496 350 C N 0.889 120.283 119.300 0.156 0.000 2.398 350 C HA -0.028 4.429 4.460 -0.005 0.000 0.276 350 C C 1.129 176.309 174.990 0.316 0.000 1.222 350 C CA 0.820 59.979 59.018 0.234 0.000 1.746 350 C CB -0.941 27.041 27.740 0.402 0.000 2.039 350 C HN 0.534 nan 8.230 nan 0.000 0.470 351 V N 1.224 121.318 119.914 0.301 0.000 2.384 351 V HA 0.428 4.545 4.120 -0.005 0.000 0.287 351 V C -0.014 176.199 176.094 0.198 0.000 1.020 351 V CA -0.304 62.163 62.300 0.278 0.000 0.850 351 V CB 1.273 33.252 31.823 0.261 0.000 0.987 351 V HN 0.339 nan 8.190 nan 0.000 0.436 352 R N 4.225 124.791 120.500 0.111 0.000 2.637 352 R HA 0.623 4.960 4.340 -0.005 0.000 0.291 352 R C -1.347 174.994 176.300 0.068 0.000 0.963 352 R CA -0.845 55.299 56.100 0.074 0.000 0.901 352 R CB 1.692 31.986 30.300 -0.010 0.000 1.160 352 R HN 0.520 nan 8.270 nan 0.000 0.457 353 I N 5.796 126.420 120.570 0.091 0.000 2.337 353 I HA 0.278 4.445 4.170 -0.005 0.000 0.285 353 I C -2.083 174.055 176.117 0.035 0.000 1.041 353 I CA -2.965 58.374 61.300 0.065 0.000 1.199 353 I CB 0.779 38.831 38.000 0.087 0.000 1.370 353 I HN 0.344 nan 8.210 nan 0.000 0.470 354 P HA 0.153 nan 4.420 nan 0.000 0.266 354 P C -0.062 177.253 177.300 0.025 0.000 1.195 354 P CA -0.001 63.127 63.100 0.047 0.000 0.768 354 P CB 0.922 32.679 31.700 0.095 0.000 0.838 355 I N 2.792 123.373 120.570 0.018 0.000 2.379 355 I HA 0.073 4.240 4.170 -0.005 0.000 0.290 355 I C 1.339 177.458 176.117 0.003 0.000 1.063 355 I CA 0.375 61.677 61.300 0.003 0.000 1.351 355 I CB 0.261 38.260 38.000 -0.001 0.000 1.410 355 I HN 0.415 nan 8.210 nan 0.000 0.505 356 T N 1.149 115.702 114.554 -0.002 0.000 3.111 356 T HA 0.443 4.790 4.350 -0.005 0.000 0.284 356 T C 0.916 175.602 174.700 -0.024 0.000 0.983 356 T CA 0.001 62.093 62.100 -0.014 0.000 0.900 356 T CB 0.435 69.292 68.868 -0.018 0.000 1.132 356 T HN 0.899 nan 8.240 nan 0.000 0.531 357 G N 2.542 111.338 108.800 -0.007 0.000 2.550 357 G HA2 -0.333 3.624 3.960 -0.005 0.000 0.277 357 G HA3 -0.333 3.624 3.960 -0.005 0.000 0.277 357 G C 0.968 175.873 174.900 0.009 0.000 1.190 357 G CA 0.886 45.984 45.100 -0.003 0.000 0.971 357 G HN 1.340 nan 8.290 nan 0.000 0.559 358 S N -0.009 115.672 115.700 -0.031 0.000 2.540 358 S HA 0.244 4.712 4.470 -0.005 0.000 0.218 358 S C 0.691 175.086 174.600 -0.342 0.000 0.977 358 S CA 0.942 59.103 58.200 -0.064 0.000 0.918 358 S CB 0.182 63.397 63.200 0.024 0.000 0.806 358 S HN 1.041 nan 8.310 nan 0.000 0.496 359 N N 4.135 122.666 118.700 -0.282 0.000 2.416 359 N HA 0.193 4.930 4.740 -0.005 0.000 0.271 359 N C -1.294 173.911 175.510 -0.510 0.000 1.245 359 N CA -1.920 50.944 53.050 -0.310 0.000 0.940 359 N CB 1.078 39.470 38.487 -0.159 0.000 1.175 359 N HN 0.115 nan 8.380 nan 0.000 0.483 360 P HA -0.132 nan 4.420 nan 0.000 0.218 360 P C 0.540 177.644 177.300 -0.327 0.000 1.149 360 P CA 1.292 63.925 63.100 -0.779 0.000 0.817 360 P CB 0.385 31.770 31.700 -0.526 0.000 0.785 361 K N 0.181 120.471 120.400 -0.184 0.000 2.097 361 K HA -0.021 4.296 4.320 -0.005 0.000 0.206 361 K C 2.202 178.862 176.600 0.099 0.000 1.049 361 K CA 1.466 57.776 56.287 0.039 0.000 0.933 361 K CB -0.501 32.107 32.500 0.180 0.000 0.717 361 K HN 0.059 nan 8.250 nan 0.000 0.442 362 A N 1.535 124.344 122.820 -0.019 0.000 2.167 362 A HA -0.042 4.276 4.320 -0.005 0.000 0.214 362 A C 0.871 178.440 177.584 -0.026 0.000 1.151 362 A CA 0.279 52.301 52.037 -0.024 0.000 0.735 362 A CB -0.068 18.906 19.000 -0.044 0.000 0.802 362 A HN 0.002 nan 8.150 nan 0.000 0.467 363 K N 1.650 122.035 120.400 -0.025 0.000 2.447 363 K HA 0.210 4.528 4.320 -0.005 0.000 0.281 363 K C 0.338 176.932 176.600 -0.009 0.000 1.031 363 K CA 0.343 56.638 56.287 0.013 0.000 1.019 363 K CB 0.007 32.568 32.500 0.102 0.000 0.918 363 K HN 0.674 nan 8.250 nan 0.000 0.476 364 R N 2.304 122.791 120.500 -0.022 0.000 2.741 364 R HA 0.506 4.843 4.340 -0.005 0.000 0.274 364 R C -1.528 174.734 176.300 -0.062 0.000 1.029 364 R CA -1.122 54.939 56.100 -0.066 0.000 0.880 364 R CB 0.190 30.451 30.300 -0.064 0.000 1.264 364 R HN 0.301 nan 8.270 nan 0.000 0.465 365 L N -1.850 119.303 121.223 -0.118 0.000 2.362 365 L HA 0.650 4.987 4.340 -0.005 0.000 0.271 365 L C -0.495 176.318 176.870 -0.095 0.000 1.002 365 L CA -0.674 54.117 54.840 -0.082 0.000 0.818 365 L CB 1.985 43.988 42.059 -0.094 0.000 1.298 365 L HN 0.780 nan 8.230 nan 0.000 0.420 366 E N 2.200 122.343 120.200 -0.094 0.000 2.092 366 E HA 0.300 4.647 4.350 -0.005 0.000 0.271 366 E C -1.655 174.958 176.600 0.022 0.000 0.919 366 E CA -0.747 55.519 56.400 -0.223 0.000 0.760 366 E CB 0.903 30.344 29.700 -0.431 0.000 1.106 366 E HN 0.601 nan 8.360 nan 0.000 0.408 367 F N 4.602 124.509 119.950 -0.071 0.000 2.421 367 F HA 0.277 4.802 4.527 -0.004 0.000 0.358 367 F C 0.765 176.597 175.800 0.053 0.000 1.115 367 F CA -0.537 57.486 58.000 0.038 0.000 1.160 367 F CB 0.654 39.733 39.000 0.131 0.000 1.123 367 F HN 0.562 nan 8.300 nan 0.000 0.508 368 R N 1.885 122.263 120.500 -0.202 0.000 2.265 368 R HA 0.037 4.374 4.340 -0.005 0.000 0.194 368 R C 1.976 178.181 176.300 -0.158 0.000 0.931 368 R CA 0.698 56.704 56.100 -0.156 0.000 1.032 368 R CB 0.188 30.361 30.300 -0.212 0.000 0.980 368 R HN 0.563 nan 8.270 nan 0.000 0.497 369 S N 1.256 116.643 115.700 -0.522 0.000 2.382 369 S HA -0.003 4.464 4.470 -0.005 0.000 0.228 369 S C -1.802 172.654 174.600 -0.239 0.000 1.027 369 S CA 0.649 58.618 58.200 -0.386 0.000 0.991 369 S CB -0.766 62.135 63.200 -0.497 0.000 0.823 369 S HN 0.189 nan 8.310 nan 0.000 0.469 370 P HA 0.205 nan 4.420 nan 0.000 0.270 370 P C -0.544 176.776 177.300 0.034 0.000 1.227 370 P CA 0.034 63.123 63.100 -0.017 0.000 0.788 370 P CB 0.367 32.136 31.700 0.115 0.000 0.926 371 D N -2.349 118.094 120.400 0.072 0.000 2.614 371 D HA 0.307 4.944 4.640 -0.005 0.000 0.264 371 D C -0.270 176.116 176.300 0.143 0.000 1.092 371 D CA -0.693 53.362 54.000 0.091 0.000 1.071 371 D CB 0.089 40.921 40.800 0.053 0.000 1.443 371 D HN -0.021 nan 8.370 nan 0.000 0.528 372 S N -1.078 114.736 115.700 0.189 0.000 2.660 372 S HA 0.063 4.530 4.470 -0.005 0.000 0.227 372 S C 1.225 175.917 174.600 0.153 0.000 0.948 372 S CA 0.138 58.458 58.200 0.199 0.000 0.948 372 S CB -0.544 62.871 63.200 0.359 0.000 0.779 372 S HN 0.526 nan 8.310 nan 0.000 0.487 373 S N 0.421 116.208 115.700 0.144 0.000 2.558 373 S HA 0.270 4.738 4.470 -0.005 0.000 0.217 373 S C 1.137 175.816 174.600 0.132 0.000 0.975 373 S CA 0.243 58.522 58.200 0.132 0.000 0.912 373 S CB 0.227 63.494 63.200 0.112 0.000 0.776 373 S HN 0.466 nan 8.310 nan 0.000 0.526 374 G N 1.238 110.126 108.800 0.147 0.000 3.267 374 G HA2 0.386 4.343 3.960 -0.005 0.000 0.200 374 G HA3 0.386 4.343 3.960 -0.005 0.000 0.200 374 G C -0.895 174.095 174.900 0.150 0.000 1.603 374 G CA -0.490 44.732 45.100 0.202 0.000 0.753 374 G HN 0.349 nan 8.290 nan 0.000 0.755 375 N N 0.980 119.781 118.700 0.168 0.000 2.491 375 N HA 0.343 5.080 4.740 -0.005 0.000 0.274 375 N C -1.926 173.520 175.510 -0.106 0.000 1.023 375 N CA -1.793 51.309 53.050 0.087 0.000 0.902 375 N CB 2.831 41.449 38.487 0.218 0.000 1.267 375 N HN -0.050 nan 8.380 nan 0.000 0.503 376 P HA -0.074 nan 4.420 nan 0.000 0.219 376 P C 0.872 177.622 177.300 -0.916 0.000 1.150 376 P CA 1.039 63.627 63.100 -0.853 0.000 0.814 376 P CB 0.242 31.365 31.700 -0.962 0.000 0.787 377 Y N 0.385 120.454 120.300 -0.386 0.000 2.128 377 Y HA -0.150 4.397 4.550 -0.005 0.000 0.284 377 Y C 2.698 178.444 175.900 -0.257 0.000 1.154 377 Y CA 1.148 59.084 58.100 -0.274 0.000 1.149 377 Y CB -1.656 36.697 38.460 -0.179 0.000 0.976 377 Y HN -0.187 nan 8.280 nan 0.000 0.505 378 L N -1.000 120.183 121.223 -0.067 0.000 2.109 378 L HA -0.128 4.209 4.340 -0.005 0.000 0.207 378 L C 2.668 179.479 176.870 -0.100 0.000 1.086 378 L CA 0.933 55.680 54.840 -0.156 0.000 0.760 378 L CB -0.907 41.025 42.059 -0.212 0.000 0.910 378 L HN 0.224 nan 8.230 nan 0.000 0.437 379 A N 0.256 123.047 122.820 -0.049 0.000 1.898 379 A HA -0.174 4.143 4.320 -0.005 0.000 0.216 379 A C 2.036 179.756 177.584 0.226 0.000 1.181 379 A CA 1.341 53.447 52.037 0.115 0.000 0.620 379 A CB -0.605 18.471 19.000 0.127 0.000 0.819 379 A HN 0.263 nan 8.150 nan 0.000 0.442 380 F N 0.925 120.798 119.950 -0.130 0.000 2.113 380 F HA -0.088 4.436 4.527 -0.005 0.000 0.297 380 F C 2.834 178.437 175.800 -0.328 0.000 1.103 380 F CA 0.817 58.528 58.000 -0.482 0.000 1.248 380 F CB -1.385 37.080 39.000 -0.892 0.000 0.999 380 F HN 0.149 nan 8.300 nan 0.000 0.475 381 S N 0.432 116.143 115.700 0.019 0.000 2.359 381 S HA -0.224 4.243 4.470 -0.005 0.000 0.223 381 S C 2.399 177.103 174.600 0.173 0.000 1.039 381 S CA 1.387 59.631 58.200 0.073 0.000 1.042 381 S CB -0.837 62.350 63.200 -0.021 0.000 0.915 381 S HN 0.364 nan 8.310 nan 0.000 0.439 382 A N 1.224 124.119 122.820 0.125 0.000 1.933 382 A HA -0.063 4.254 4.320 -0.005 0.000 0.218 382 A C 2.166 179.837 177.584 0.144 0.000 1.175 382 A CA 1.508 53.531 52.037 -0.022 0.000 0.628 382 A CB -0.614 18.265 19.000 -0.201 0.000 0.814 382 A HN 0.472 nan 8.150 nan 0.000 0.444 383 M N -1.378 118.363 119.600 0.235 0.000 2.086 383 M HA -0.139 4.338 4.480 -0.005 0.000 0.261 383 M C 2.221 178.677 176.300 0.261 0.000 1.067 383 M CA 1.632 57.103 55.300 0.285 0.000 1.116 383 M CB -0.408 32.490 32.600 0.497 0.000 1.348 383 M HN 0.484 nan 8.290 nan 0.000 0.407 384 L N 0.520 121.969 121.223 0.377 0.000 2.012 384 L HA -0.221 4.116 4.340 -0.005 0.000 0.210 384 L C 2.312 179.262 176.870 0.134 0.000 1.073 384 L CA 1.859 56.906 54.840 0.344 0.000 0.748 384 L CB -0.481 41.820 42.059 0.403 0.000 0.891 384 L HN 0.257 nan 8.230 nan 0.000 0.431 385 M N -0.518 119.174 119.600 0.153 0.000 2.108 385 M HA -0.155 4.322 4.480 -0.005 0.000 0.261 385 M C 2.451 178.839 176.300 0.148 0.000 1.066 385 M CA 1.830 57.215 55.300 0.141 0.000 1.107 385 M CB -1.929 30.707 32.600 0.061 0.000 1.356 385 M HN 0.451 nan 8.290 nan 0.000 0.406 386 A N 0.360 123.248 122.820 0.113 0.000 1.877 386 A HA -0.023 4.294 4.320 -0.005 0.000 0.216 386 A C 2.490 179.942 177.584 -0.219 0.000 1.186 386 A CA 2.077 54.055 52.037 -0.099 0.000 0.620 386 A CB -1.483 17.443 19.000 -0.124 0.000 0.822 386 A HN 0.511 nan 8.150 nan 0.000 0.443 387 G N -0.245 108.233 108.800 -0.537 0.000 2.418 387 G HA2 -0.159 3.799 3.960 -0.005 0.000 0.217 387 G HA3 -0.159 3.799 3.960 -0.005 0.000 0.217 387 G C 1.555 176.163 174.900 -0.487 0.000 1.158 387 G CA 1.022 45.427 45.100 -1.159 0.000 0.771 387 G HN 0.427 nan 8.290 nan 0.000 0.545 388 L N 0.266 121.368 121.223 -0.202 0.000 2.046 388 L HA -0.062 4.275 4.340 -0.005 0.000 0.208 388 L C 2.525 179.427 176.870 0.054 0.000 1.077 388 L CA 1.571 56.426 54.840 0.025 0.000 0.747 388 L CB -0.447 41.718 42.059 0.175 0.000 0.896 388 L HN 0.229 nan 8.230 nan 0.000 0.432 389 D N 0.060 120.498 120.400 0.063 0.000 2.144 389 D HA -0.145 4.492 4.640 -0.005 0.000 0.199 389 D C 2.139 178.464 176.300 0.041 0.000 0.984 389 D CA 1.281 55.335 54.000 0.090 0.000 0.834 389 D CB 0.024 40.909 40.800 0.141 0.000 0.955 389 D HN 0.223 nan 8.370 nan 0.000 0.465 390 G N 0.105 108.902 108.800 -0.005 0.000 2.418 390 G HA2 -0.199 3.758 3.960 -0.005 0.000 0.217 390 G HA3 -0.199 3.758 3.960 -0.005 0.000 0.217 390 G C 1.695 176.584 174.900 -0.018 0.000 1.158 390 G CA 0.730 45.814 45.100 -0.026 0.000 0.771 390 G HN 0.335 nan 8.290 nan 0.000 0.545 391 I N 0.230 120.811 120.570 0.019 0.000 2.193 391 I HA -0.096 4.071 4.170 -0.005 0.000 0.240 391 I C 2.786 178.881 176.117 -0.037 0.000 1.084 391 I CA 1.086 62.413 61.300 0.044 0.000 1.365 391 I CB -0.169 37.891 38.000 0.101 0.000 1.064 391 I HN 0.029 nan 8.210 nan 0.000 0.410 392 K N 0.650 121.045 120.400 -0.008 0.000 2.074 392 K HA -0.166 4.151 4.320 -0.005 0.000 0.209 392 K C 1.126 177.692 176.600 -0.057 0.000 1.048 392 K CA 1.363 57.642 56.287 -0.014 0.000 0.926 392 K CB -0.276 32.243 32.500 0.032 0.000 0.713 392 K HN 0.381 nan 8.250 nan 0.000 0.444 393 N N 0.938 119.592 118.700 -0.077 0.000 2.251 393 N HA 0.030 4.767 4.740 -0.005 0.000 0.217 393 N C -0.738 174.648 175.510 -0.206 0.000 1.124 393 N CA 0.111 53.095 53.050 -0.110 0.000 0.843 393 N CB 0.676 39.117 38.487 -0.076 0.000 1.024 393 N HN 0.078 nan 8.380 nan 0.000 0.501 394 K N 0.914 121.106 120.400 -0.347 0.000 3.177 394 K HA -0.175 4.143 4.320 -0.005 0.000 0.266 394 K C -0.308 176.005 176.600 -0.479 0.000 0.937 394 K CA 0.418 56.237 56.287 -0.780 0.000 0.702 394 K CB -1.443 30.685 32.500 -0.621 0.000 1.365 394 K HN 0.375 nan 8.250 nan 0.000 0.466 395 I N 1.792 122.216 120.570 -0.244 0.000 2.598 395 I HA -0.046 4.121 4.170 -0.005 0.000 0.284 395 I C 0.973 177.110 176.117 0.033 0.000 1.140 395 I CA 0.257 61.484 61.300 -0.121 0.000 1.420 395 I CB 0.395 38.303 38.000 -0.154 0.000 1.387 395 I HN 0.083 nan 8.210 nan 0.000 0.553 396 E N 8.471 128.682 120.200 0.019 0.000 2.167 396 E HA 0.328 4.675 4.350 -0.005 0.000 0.284 396 E C -2.064 174.556 176.600 0.034 0.000 1.016 396 E CA -1.760 54.682 56.400 0.070 0.000 0.817 396 E CB 0.898 30.631 29.700 0.056 0.000 1.080 396 E HN 0.357 nan 8.360 nan 0.000 0.397 397 P HA 0.107 nan 4.420 nan 0.000 0.276 397 P C -0.169 177.202 177.300 0.119 0.000 1.244 397 P CA -0.406 62.741 63.100 0.078 0.000 0.801 397 P CB 0.975 32.711 31.700 0.060 0.000 1.006 398 Q N 0.076 119.943 119.800 0.113 0.000 2.469 398 Q HA 0.223 4.560 4.340 -0.005 0.000 0.279 398 Q C 0.412 176.460 176.000 0.080 0.000 1.097 398 Q CA -0.098 55.752 55.803 0.077 0.000 0.951 398 Q CB 0.110 28.883 28.738 0.059 0.000 1.297 398 Q HN 0.587 nan 8.270 nan 0.000 0.465 399 A N 3.670 126.484 122.820 -0.009 0.000 2.567 399 A HA 0.151 4.469 4.320 -0.005 0.000 0.240 399 A C -1.944 175.501 177.584 -0.233 0.000 1.053 399 A CA -1.031 50.939 52.037 -0.112 0.000 0.755 399 A CB -0.517 18.413 19.000 -0.116 0.000 0.978 399 A HN 0.437 nan 8.150 nan 0.000 0.507 400 P HA 0.228 nan 4.420 nan 0.000 0.268 400 P C -0.769 176.294 177.300 -0.395 0.000 1.208 400 P CA -0.043 62.617 63.100 -0.733 0.000 0.777 400 P CB 0.590 31.533 31.700 -1.262 0.000 0.875 401 V N 2.291 122.049 119.914 -0.260 0.000 2.376 401 V HA 0.149 4.266 4.120 -0.005 0.000 0.287 401 V C 0.439 176.488 176.094 -0.074 0.000 1.015 401 V CA -0.069 62.152 62.300 -0.132 0.000 0.834 401 V CB 1.303 33.082 31.823 -0.074 0.000 1.001 401 V HN 0.416 nan 8.190 nan 0.000 0.428 402 D N 2.169 122.541 120.400 -0.048 0.000 2.366 402 D HA 0.131 4.768 4.640 -0.005 0.000 0.205 402 D C 0.689 176.991 176.300 0.004 0.000 1.022 402 D CA 0.595 54.596 54.000 0.002 0.000 0.868 402 D CB 0.561 41.383 40.800 0.035 0.000 0.953 402 D HN 0.487 nan 8.370 nan 0.000 0.514 403 K N 1.034 121.429 120.400 -0.007 0.000 2.098 403 K HA 0.198 4.515 4.320 -0.005 0.000 0.261 403 K C -0.069 176.531 176.600 0.001 0.000 0.987 403 K CA -0.778 55.508 56.287 -0.001 0.000 0.916 403 K CB 1.187 33.684 32.500 -0.006 0.000 1.039 403 K HN -0.164 nan 8.250 nan 0.000 0.455 414 A N 0.193 123.018 122.820 0.008 0.000 2.235 414 A HA 0.328 4.645 4.320 -0.005 0.000 0.208 414 A C 1.960 179.552 177.584 0.013 0.000 1.172 414 A CA 1.945 53.989 52.037 0.012 0.000 0.786 414 A CB -0.581 18.425 19.000 0.010 0.000 0.804 414 A HN 0.881 nan 8.150 nan 0.000 0.479 415 S N -0.382 115.324 115.700 0.010 0.000 2.383 415 S HA 0.053 4.520 4.470 -0.005 0.000 0.227 415 S C 0.709 175.318 174.600 0.015 0.000 1.026 415 S CA 0.380 58.586 58.200 0.009 0.000 0.981 415 S CB -0.348 62.854 63.200 0.003 0.000 0.818 415 S HN 0.487 nan 8.310 nan 0.000 0.472 416 I N 3.647 124.228 120.570 0.019 0.000 2.352 416 I HA 0.272 4.439 4.170 -0.005 0.000 0.290 416 I C -2.087 174.052 176.117 0.037 0.000 1.036 416 I CA -2.263 59.053 61.300 0.027 0.000 1.336 416 I CB 1.163 39.180 38.000 0.027 0.000 1.407 416 I HN 0.178 nan 8.210 nan 0.000 0.497 417 P HA 0.141 nan 4.420 nan 0.000 0.275 417 P C -1.171 176.167 177.300 0.064 0.000 1.228 417 P CA -0.409 62.721 63.100 0.050 0.000 0.786 417 P CB 0.779 32.509 31.700 0.050 0.000 0.927 418 Q N 0.348 120.188 119.800 0.067 0.000 2.248 418 Q HA 0.350 4.688 4.340 -0.005 0.000 0.263 418 Q C 0.163 176.221 176.000 0.097 0.000 1.007 418 Q CA -0.542 55.311 55.803 0.083 0.000 0.877 418 Q CB 1.289 30.074 28.738 0.078 0.000 1.315 418 Q HN 0.506 nan 8.270 nan 0.000 0.454 419 T N -1.056 113.572 114.554 0.123 0.000 2.918 419 T HA 0.343 4.690 4.350 -0.005 0.000 0.302 419 T C -2.248 172.534 174.700 0.137 0.000 1.045 419 T CA -1.316 60.873 62.100 0.148 0.000 1.114 419 T CB 0.042 69.025 68.868 0.192 0.000 0.965 419 T HN 0.218 nan 8.240 nan 0.000 0.540 420 P HA 0.152 nan 4.420 nan 0.000 0.269 420 P C 1.028 178.388 177.300 0.101 0.000 1.217 420 P CA -0.338 62.804 63.100 0.070 0.000 0.783 420 P CB 0.305 32.014 31.700 0.016 0.000 0.898 421 T N -3.243 111.340 114.554 0.048 0.000 3.054 421 T HA 0.159 4.506 4.350 -0.005 0.000 0.255 421 T C 0.327 175.022 174.700 -0.008 0.000 1.035 421 T CA 0.025 62.193 62.100 0.113 0.000 0.941 421 T CB -0.076 68.856 68.868 0.107 0.000 1.026 421 T HN 0.233 nan 8.240 nan 0.000 0.533 422 Q N 0.267 119.889 119.800 -0.296 0.000 2.389 422 Q HA 0.438 4.775 4.340 -0.005 0.000 0.277 422 Q C 0.356 175.862 176.000 -0.824 0.000 1.082 422 Q CA -0.721 54.821 55.803 -0.435 0.000 0.810 422 Q CB 2.465 31.093 28.738 -0.183 0.000 1.374 422 Q HN 0.126 nan 8.270 nan 0.000 0.422 423 L N 2.393 123.145 121.223 -0.785 0.000 2.079 423 L HA -0.242 4.095 4.340 -0.005 0.000 0.210 423 L C 2.025 178.753 176.870 -0.236 0.000 1.081 423 L CA 2.769 57.320 54.840 -0.481 0.000 0.752 423 L CB -0.559 41.442 42.059 -0.096 0.000 0.896 423 L HN 0.817 nan 8.230 nan 0.000 0.433 424 S N -1.761 113.834 115.700 -0.175 0.000 2.382 424 S HA -0.180 4.287 4.470 -0.005 0.000 0.228 424 S C 1.733 176.279 174.600 -0.090 0.000 1.027 424 S CA 1.087 59.226 58.200 -0.102 0.000 0.991 424 S CB -0.743 62.413 63.200 -0.074 0.000 0.823 424 S HN 0.511 nan 8.310 nan 0.000 0.469 425 D N 1.805 122.132 120.400 -0.121 0.000 2.117 425 D HA -0.083 4.554 4.640 -0.005 0.000 0.197 425 D C 2.327 178.591 176.300 -0.061 0.000 0.987 425 D CA 1.642 55.592 54.000 -0.083 0.000 0.829 425 D CB -0.662 40.086 40.800 -0.086 0.000 0.961 425 D HN 0.526 nan 8.370 nan 0.000 0.460 426 V N -0.560 119.295 119.914 -0.098 0.000 2.667 426 V HA -0.124 3.994 4.120 -0.005 0.000 0.252 426 V C 2.100 178.202 176.094 0.015 0.000 1.065 426 V CA 0.862 63.153 62.300 -0.016 0.000 1.083 426 V CB -0.402 31.442 31.823 0.035 0.000 0.692 426 V HN 0.012 nan 8.190 nan 0.000 0.468 427 I N 1.188 121.752 120.570 -0.009 0.000 2.315 427 I HA -0.107 4.060 4.170 -0.005 0.000 0.248 427 I C 2.372 178.503 176.117 0.023 0.000 1.117 427 I CA 1.706 63.014 61.300 0.013 0.000 1.404 427 I CB -1.315 36.682 38.000 -0.005 0.000 1.071 427 I HN 0.347 nan 8.210 nan 0.000 0.419 428 D N 0.873 121.279 120.400 0.010 0.000 2.104 428 D HA -0.170 4.467 4.640 -0.005 0.000 0.194 428 D C 2.266 178.594 176.300 0.047 0.000 0.994 428 D CA 1.038 55.052 54.000 0.023 0.000 0.830 428 D CB -0.205 40.600 40.800 0.009 0.000 0.959 428 D HN 0.219 nan 8.370 nan 0.000 0.452 429 R N 0.219 120.747 120.500 0.047 0.000 2.115 429 R HA -0.050 4.287 4.340 -0.005 0.000 0.230 429 R C 2.341 178.707 176.300 0.111 0.000 1.111 429 R CA 0.189 56.330 56.100 0.068 0.000 0.976 429 R CB -0.992 29.343 30.300 0.058 0.000 0.870 429 R HN 0.252 nan 8.270 nan 0.000 0.445 430 L N 1.639 122.925 121.223 0.107 0.000 2.046 430 L HA -0.122 4.216 4.340 -0.005 0.000 0.208 430 L C 2.308 179.292 176.870 0.191 0.000 1.077 430 L CA 1.846 56.765 54.840 0.131 0.000 0.747 430 L CB -0.490 41.601 42.059 0.053 0.000 0.896 430 L HN 0.181 nan 8.230 nan 0.000 0.432 431 E N -0.625 119.656 120.200 0.136 0.000 2.085 431 E HA -0.245 4.102 4.350 -0.005 0.000 0.194 431 E C 1.962 178.723 176.600 0.269 0.000 0.994 431 E CA 1.220 57.719 56.400 0.165 0.000 0.801 431 E CB -0.167 29.585 29.700 0.088 0.000 0.743 431 E HN 0.628 nan 8.360 nan 0.000 0.453 432 A N 0.251 123.173 122.820 0.171 0.000 2.123 432 A HA -0.048 4.269 4.320 -0.005 0.000 0.214 432 A C 0.588 178.226 177.584 0.090 0.000 1.152 432 A CA 1.059 53.164 52.037 0.113 0.000 0.728 432 A CB 0.213 19.257 19.000 0.074 0.000 0.814 432 A HN 0.311 nan 8.150 nan 0.000 0.464 433 D N -1.081 119.407 120.400 0.146 0.000 2.527 433 D HA 0.131 4.768 4.640 -0.005 0.000 0.242 433 D C 0.022 176.454 176.300 0.220 0.000 1.285 433 D CA -0.422 53.657 54.000 0.131 0.000 0.886 433 D CB 0.027 40.924 40.800 0.162 0.000 1.402 433 D HN 0.411 nan 8.370 nan 0.000 0.528 434 H N 1.567 120.677 119.070 0.065 0.000 2.916 434 H HA 0.200 4.754 4.556 -0.004 0.000 0.262 434 H C 1.100 176.303 175.328 -0.208 0.000 1.178 434 H CA -0.113 55.854 56.048 -0.135 0.000 1.090 434 H CB 0.277 29.958 29.762 -0.135 0.000 1.657 434 H HN 0.339 nan 8.280 nan 0.000 0.601 435 E N 2.846 122.923 120.200 -0.206 0.000 2.070 435 E HA -0.264 4.083 4.350 -0.005 0.000 0.197 435 E C 1.978 178.522 176.600 -0.094 0.000 1.004 435 E CA 2.224 58.547 56.400 -0.128 0.000 0.805 435 E CB -0.843 28.827 29.700 -0.049 0.000 0.744 435 E HN 0.686 nan 8.360 nan 0.000 0.451 436 Y N -0.245 119.947 120.300 -0.179 0.000 2.384 436 Y HA -0.025 4.523 4.550 -0.005 0.000 0.289 436 Y C 1.818 177.584 175.900 -0.224 0.000 1.152 436 Y CA 1.062 59.024 58.100 -0.230 0.000 1.258 436 Y CB -0.472 37.702 38.460 -0.477 0.000 0.979 436 Y HN 0.043 nan 8.280 nan 0.000 0.549 437 L N 0.642 121.351 121.223 -0.857 0.000 2.341 437 L HA -0.033 4.304 4.340 -0.005 0.000 0.214 437 L C 2.359 179.079 176.870 -0.250 0.000 1.115 437 L CA 1.275 55.686 54.840 -0.716 0.000 0.820 437 L CB -0.515 40.869 42.059 -1.126 0.000 0.944 437 L HN 0.444 nan 8.230 nan 0.000 0.452 438 T N -4.331 110.107 114.554 -0.194 0.000 3.081 438 T HA 0.049 4.396 4.350 -0.005 0.000 0.255 438 T C 0.799 175.409 174.700 -0.150 0.000 1.113 438 T CA -0.260 61.782 62.100 -0.096 0.000 1.082 438 T CB -0.148 68.702 68.868 -0.029 0.000 0.939 438 T HN 0.022 nan 8.240 nan 0.000 0.506 439 E N 1.752 121.827 120.200 -0.210 0.000 2.608 439 E HA 0.221 4.568 4.350 -0.005 0.000 0.259 439 E C 1.479 177.750 176.600 -0.549 0.000 0.951 439 E CA 1.072 57.300 56.400 -0.286 0.000 0.945 439 E CB 0.012 29.556 29.700 -0.260 0.000 0.916 439 E HN 0.598 nan 8.360 nan 0.000 0.477 440 G N 2.871 111.482 108.800 -0.316 0.000 2.180 440 G HA2 -0.332 3.625 3.960 -0.005 0.000 0.263 440 G HA3 -0.332 3.625 3.960 -0.005 0.000 0.263 440 G C 0.944 175.754 174.900 -0.150 0.000 0.989 440 G CA 0.717 45.703 45.100 -0.189 0.000 0.692 440 G HN 1.252 nan 8.290 nan 0.000 0.526 441 G N -2.343 106.368 108.800 -0.150 0.000 2.179 441 G HA2 -0.167 3.790 3.960 -0.005 0.000 0.257 441 G HA3 -0.167 3.790 3.960 -0.005 0.000 0.257 441 G C 1.333 176.149 174.900 -0.140 0.000 1.010 441 G CA 1.153 46.190 45.100 -0.105 0.000 0.736 441 G HN 1.455 nan 8.290 nan 0.000 0.513 442 V N -0.916 118.881 119.914 -0.195 0.000 2.223 442 V HA 0.093 4.210 4.120 -0.005 0.000 0.244 442 V C 1.588 177.486 176.094 -0.325 0.000 1.045 442 V CA 1.900 64.063 62.300 -0.228 0.000 1.000 442 V CB -0.455 31.246 31.823 -0.204 0.000 0.635 442 V HN 0.346 nan 8.190 nan 0.000 0.445 443 F N 0.211 120.005 119.950 -0.260 0.000 2.397 443 F HA 0.483 5.007 4.527 -0.005 0.000 0.331 443 F C 0.683 176.380 175.800 -0.172 0.000 1.090 443 F CA -0.552 57.302 58.000 -0.243 0.000 1.065 443 F CB 1.311 40.129 39.000 -0.304 0.000 1.184 443 F HN 0.031 nan 8.300 nan 0.000 0.499 444 T N -1.454 113.120 114.554 0.033 0.000 2.925 444 T HA 0.268 4.616 4.350 -0.005 0.000 0.285 444 T C 0.816 175.542 174.700 0.043 0.000 1.021 444 T CA -0.945 61.165 62.100 0.017 0.000 1.042 444 T CB 1.280 70.138 68.868 -0.017 0.000 1.037 444 T HN 0.447 nan 8.240 nan 0.000 0.481 445 N N 1.364 120.093 118.700 0.049 0.000 2.094 445 N HA -0.174 4.564 4.740 -0.005 0.000 0.191 445 N C 1.476 176.996 175.510 0.017 0.000 1.023 445 N CA 1.921 54.999 53.050 0.047 0.000 0.857 445 N CB -0.605 37.934 38.487 0.086 0.000 1.013 445 N HN 0.948 nan 8.380 nan 0.000 0.426 446 D N 0.639 121.055 120.400 0.028 0.000 2.106 446 D HA -0.175 4.463 4.640 -0.005 0.000 0.191 446 D C 2.053 178.376 176.300 0.039 0.000 0.997 446 D CA 0.956 54.974 54.000 0.030 0.000 0.834 446 D CB -0.298 40.522 40.800 0.034 0.000 0.956 446 D HN 0.151 nan 8.370 nan 0.000 0.448 447 L N 0.024 121.272 121.223 0.041 0.000 2.017 447 L HA -0.025 4.312 4.340 -0.005 0.000 0.208 447 L C 2.312 179.271 176.870 0.148 0.000 1.073 447 L CA 1.516 56.404 54.840 0.081 0.000 0.745 447 L CB -0.510 41.576 42.059 0.045 0.000 0.894 447 L HN 0.247 nan 8.230 nan 0.000 0.432 448 I N -0.427 120.199 120.570 0.093 0.000 2.226 448 I HA -0.296 3.871 4.170 -0.005 0.000 0.245 448 I C 2.394 178.537 176.117 0.044 0.000 1.100 448 I CA 1.513 62.845 61.300 0.053 0.000 1.374 448 I CB -0.299 37.592 38.000 -0.182 0.000 1.057 448 I HN 0.341 nan 8.210 nan 0.000 0.413 449 E N -0.002 120.194 120.200 -0.007 0.000 2.110 449 E HA -0.187 4.160 4.350 -0.005 0.000 0.193 449 E C 2.120 178.761 176.600 0.069 0.000 0.988 449 E CA 1.827 58.234 56.400 0.012 0.000 0.804 449 E CB -0.076 29.626 29.700 0.003 0.000 0.745 449 E HN 0.456 nan 8.360 nan 0.000 0.458 450 T N 0.481 115.095 114.554 0.100 0.000 2.708 450 T HA -0.188 4.160 4.350 -0.005 0.000 0.266 450 T C 1.253 176.070 174.700 0.195 0.000 1.037 450 T CA 0.938 63.108 62.100 0.116 0.000 1.146 450 T CB -0.347 68.583 68.868 0.104 0.000 0.865 450 T HN 0.413 nan 8.240 nan 0.000 0.435 451 W N 1.641 122.964 121.300 0.040 0.000 2.338 451 W HA -0.106 4.551 4.660 -0.004 0.000 0.304 451 W C 1.838 178.382 176.519 0.040 0.000 1.212 451 W CA 0.962 58.332 57.345 0.041 0.000 1.264 451 W CB -0.494 28.990 29.460 0.039 0.000 1.142 451 W HN 0.251 nan 8.180 nan 0.000 0.512 452 I N 0.180 120.870 120.570 0.200 0.000 2.226 452 I HA -0.324 3.843 4.170 -0.005 0.000 0.245 452 I C 2.763 178.893 176.117 0.022 0.000 1.100 452 I CA 1.452 62.799 61.300 0.078 0.000 1.374 452 I CB -0.813 37.220 38.000 0.056 0.000 1.057 452 I HN -0.197 nan 8.210 nan 0.000 0.413 453 S N 0.363 116.089 115.700 0.043 0.000 2.353 453 S HA -0.218 4.249 4.470 -0.005 0.000 0.222 453 S C 1.944 176.548 174.600 0.006 0.000 1.035 453 S CA 1.545 59.756 58.200 0.019 0.000 1.025 453 S CB -0.402 62.815 63.200 0.029 0.000 0.902 453 S HN 0.403 nan 8.310 nan 0.000 0.440 454 F N 2.454 122.327 119.950 -0.128 0.000 2.091 454 F HA -0.176 4.348 4.527 -0.005 0.000 0.299 454 F C 2.224 177.893 175.800 -0.218 0.000 1.103 454 F CA 1.581 59.477 58.000 -0.172 0.000 1.228 454 F CB -0.123 38.747 39.000 -0.217 0.000 0.984 454 F HN 0.040 nan 8.300 nan 0.000 0.477 455 K N 0.243 120.591 120.400 -0.087 0.000 2.097 455 K HA -0.105 4.212 4.320 -0.005 0.000 0.205 455 K C 2.214 178.722 176.600 -0.154 0.000 1.050 455 K CA 1.257 57.442 56.287 -0.169 0.000 0.938 455 K CB -0.485 31.885 32.500 -0.216 0.000 0.718 455 K HN 0.346 nan 8.250 nan 0.000 0.442 456 R N 0.876 121.306 120.500 -0.117 0.000 2.066 456 R HA -0.090 4.247 4.340 -0.005 0.000 0.232 456 R C 2.181 178.409 176.300 -0.120 0.000 1.131 456 R CA 1.417 57.459 56.100 -0.096 0.000 0.955 456 R CB -0.032 30.230 30.300 -0.062 0.000 0.851 456 R HN 0.294 nan 8.270 nan 0.000 0.432 457 E N -0.470 119.639 120.200 -0.152 0.000 2.170 457 E HA -0.031 4.317 4.350 -0.005 0.000 0.191 457 E C 1.144 177.611 176.600 -0.221 0.000 0.981 457 E CA 0.801 57.105 56.400 -0.161 0.000 0.830 457 E CB 0.203 29.818 29.700 -0.143 0.000 0.775 457 E HN 0.414 nan 8.360 nan 0.000 0.470 458 N N -0.529 117.961 118.700 -0.350 0.000 2.322 458 N HA 0.042 4.780 4.740 -0.005 0.000 0.181 458 N C 1.086 176.414 175.510 -0.304 0.000 1.088 458 N CA 0.239 53.038 53.050 -0.417 0.000 0.885 458 N CB 0.594 38.585 38.487 -0.827 0.000 1.013 458 N HN 0.032 nan 8.380 nan 0.000 0.472 459 E N 0.427 120.479 120.200 -0.246 0.000 2.756 459 E HA 0.202 4.550 4.350 -0.005 0.000 0.192 459 E C 1.492 178.029 176.600 -0.105 0.000 1.022 459 E CA -0.140 56.165 56.400 -0.158 0.000 1.224 459 E CB 0.367 29.986 29.700 -0.135 0.000 1.252 459 E HN 0.036 nan 8.360 nan 0.000 0.494 460 I N 2.019 122.531 120.570 -0.098 0.000 2.142 460 I HA -0.251 3.916 4.170 -0.005 0.000 0.240 460 I C 2.711 178.793 176.117 -0.059 0.000 1.078 460 I CA 1.291 62.550 61.300 -0.068 0.000 1.343 460 I CB -0.109 37.850 38.000 -0.068 0.000 1.046 460 I HN 0.163 nan 8.210 nan 0.000 0.405 461 E N 1.104 121.262 120.200 -0.070 0.000 2.028 461 E HA -0.188 4.160 4.350 -0.005 0.000 0.191 461 E C -0.406 176.164 176.600 -0.050 0.000 0.988 461 E CA 1.581 57.947 56.400 -0.056 0.000 0.799 461 E CB -1.075 28.588 29.700 -0.061 0.000 0.755 461 E HN 0.270 nan 8.360 nan 0.000 0.447 462 P HA -0.117 nan 4.420 nan 0.000 0.218 462 P C 1.637 178.914 177.300 -0.039 0.000 1.148 462 P CA 0.933 63.999 63.100 -0.057 0.000 0.822 462 P CB 0.047 31.699 31.700 -0.081 0.000 0.784 463 V N -0.569 119.321 119.914 -0.040 0.000 2.323 463 V HA -0.209 3.909 4.120 -0.005 0.000 0.244 463 V C 2.139 178.237 176.094 0.007 0.000 1.041 463 V CA 1.946 64.234 62.300 -0.020 0.000 1.025 463 V CB -1.436 30.375 31.823 -0.021 0.000 0.656 463 V HN 0.085 nan 8.190 nan 0.000 0.451 464 N N 0.379 119.079 118.700 -0.000 0.000 2.137 464 N HA -0.186 4.551 4.740 -0.005 0.000 0.190 464 N C 1.614 177.135 175.510 0.019 0.000 1.017 464 N CA 1.942 54.998 53.050 0.010 0.000 0.859 464 N CB -0.249 38.235 38.487 -0.006 0.000 1.002 464 N HN 0.718 nan 8.380 nan 0.000 0.428 465 I N -2.703 117.873 120.570 0.010 0.000 3.578 465 I HA 0.131 4.298 4.170 -0.005 0.000 0.295 465 I C -0.195 175.944 176.117 0.035 0.000 1.280 465 I CA 0.247 61.556 61.300 0.016 0.000 1.347 465 I CB 0.125 38.127 38.000 0.003 0.000 1.051 465 I HN -0.103 nan 8.210 nan 0.000 0.460 466 R N 2.666 123.193 120.500 0.044 0.000 2.229 466 R HA 0.449 4.787 4.340 -0.005 0.000 0.328 466 R C -2.342 174.027 176.300 0.115 0.000 1.009 466 R CA -1.791 54.349 56.100 0.066 0.000 0.864 466 R CB 0.535 30.858 30.300 0.039 0.000 1.085 466 R HN 0.038 nan 8.270 nan 0.000 0.453 467 P HA -0.113 nan 4.420 nan 0.000 0.265 467 P C -0.774 176.707 177.300 0.301 0.000 1.193 467 P CA 0.302 63.554 63.100 0.254 0.000 0.765 467 P CB 0.420 32.343 31.700 0.372 0.000 0.823 468 H N 5.184 124.385 119.070 0.219 0.000 2.548 468 H HA 0.145 4.698 4.556 -0.004 0.000 0.331 468 H C -1.630 173.876 175.328 0.297 0.000 1.093 468 H CA -2.008 54.162 56.048 0.202 0.000 1.367 468 H CB 1.031 30.887 29.762 0.157 0.000 1.455 468 H HN 0.238 nan 8.280 nan 0.000 0.519 469 P HA -0.204 nan 4.420 nan 0.000 0.217 469 P C 1.054 178.634 177.300 0.466 0.000 1.151 469 P CA 1.296 64.571 63.100 0.291 0.000 0.849 469 P CB -0.143 31.612 31.700 0.092 0.000 0.787 470 Y N 0.658 121.257 120.300 0.497 0.000 2.497 470 Y HA -0.125 4.422 4.550 -0.005 0.000 0.292 470 Y C 1.957 177.908 175.900 0.086 0.000 1.137 470 Y CA 1.221 59.442 58.100 0.203 0.000 1.285 470 Y CB -0.488 37.992 38.460 0.033 0.000 0.991 470 Y HN 0.053 nan 8.280 nan 0.000 0.556 471 E N -1.016 119.323 120.200 0.231 0.000 2.204 471 E HA -0.197 4.150 4.350 -0.005 0.000 0.195 471 E C 1.693 178.252 176.600 -0.068 0.000 0.990 471 E CA 1.189 57.631 56.400 0.069 0.000 0.821 471 E CB -0.312 29.520 29.700 0.220 0.000 0.750 471 E HN 0.487 nan 8.360 nan 0.000 0.477 472 F N 0.761 120.733 119.950 0.036 0.000 2.206 472 F HA -0.094 4.431 4.527 -0.004 0.000 0.298 472 F C 2.436 178.196 175.800 -0.067 0.000 1.090 472 F CA 0.815 58.848 58.000 0.054 0.000 1.323 472 F CB -0.238 38.800 39.000 0.064 0.000 1.028 472 F HN 0.014 nan 8.300 nan 0.000 0.492 473 A N 0.139 122.910 122.820 -0.081 0.000 1.902 473 A HA -0.126 4.191 4.320 -0.005 0.000 0.217 473 A C 2.175 179.526 177.584 -0.388 0.000 1.181 473 A CA 1.405 53.272 52.037 -0.283 0.000 0.623 473 A CB -0.975 17.688 19.000 -0.561 0.000 0.818 473 A HN 0.395 nan 8.150 nan 0.000 0.443 474 L N -2.761 118.094 121.223 -0.614 0.000 2.131 474 L HA -0.076 4.261 4.340 -0.005 0.000 0.206 474 L C 1.775 178.297 176.870 -0.580 0.000 1.087 474 L CA 1.040 55.405 54.840 -0.792 0.000 0.767 474 L CB -0.132 41.084 42.059 -1.405 0.000 0.917 474 L HN 0.532 nan 8.230 nan 0.000 0.441 475 Y N -4.268 115.976 120.300 -0.094 0.000 2.448 475 Y HA 0.058 4.605 4.550 -0.004 0.000 0.257 475 Y C 1.759 177.607 175.900 -0.087 0.000 1.089 475 Y CA -1.301 56.738 58.100 -0.102 0.000 1.245 475 Y CB -0.614 37.753 38.460 -0.154 0.000 1.282 475 Y HN -0.045 nan 8.280 nan 0.000 0.529 476 Y N 2.748 123.036 120.300 -0.019 0.000 2.193 476 Y HA -0.258 4.290 4.550 -0.004 0.000 0.285 476 Y C 1.519 177.428 175.900 0.015 0.000 1.166 476 Y CA 2.216 60.313 58.100 -0.004 0.000 1.181 476 Y CB 0.070 38.578 38.460 0.079 0.000 0.976 476 Y HN 0.233 nan 8.280 nan 0.000 0.520 477 D N -0.117 120.346 120.400 0.106 0.000 2.463 477 D HA 0.069 4.706 4.640 -0.005 0.000 0.224 477 D C 0.506 176.810 176.300 0.008 0.000 1.174 477 D CA 0.387 54.419 54.000 0.053 0.000 0.829 477 D CB -1.248 39.629 40.800 0.129 0.000 0.993 477 D HN 0.210 nan 8.370 nan 0.000 0.497 478 V N 0.000 119.912 119.914 -0.004 0.000 2.409 478 V HA 0.000 4.117 4.120 -0.005 0.000 0.244 478 V CA 0.000 62.300 62.300 -0.001 0.000 1.235 478 V CB 0.000 31.820 31.823 -0.004 0.000 1.184 478 V HN 0.000 nan 8.190 nan 0.000 0.556