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 1txt_1_A DATA FIRST_RESID 2 DATA SEQUENCE TIGIDKINFY VPKYYVDMAK LAEARQVDPN KFLIGIGQTE MAVSPVNQDI DATA SEQUENCE VSMGANAAKD IITDEDKKKI GMVIVATESA VDAAKAAAVQ IHNLLGIQPF DATA SEQUENCE ARCFEMKEAX YAATPAIQLA KDYLATRPNE KVLVIATDTA RYGLNSGGEP DATA SEQUENCE TQGAGAVAMV IAHNPSILAL NEDAVAYTED VYDFWRPTGH KYPLVDGALS DATA SEQUENCE KDAYIRSFQQ SWNEYAKRQG KSLADFASLC FHVPFTKMGK KALESIIDNA DATA SEQUENCE DETTQERLRS GYEDAVDYNR YVGNIYTGSL YLSLISLLEN RDLQAGETIG DATA SEQUENCE LFSYGSGSVV EFYSATLVEG YKDHLDQAAH KALLNNRTEV SVDAYETFFK DATA SEQUENCE RFDDVEFDEE QDAVHEDRHI FYLSNIENNV REYHRPE 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.634 174.700 -0.110 0.000 1.109 2 T CA 0.000 62.081 62.100 -0.032 0.000 1.349 2 T CB 0.000 68.866 68.868 -0.004 0.000 0.612 3 I N 1.148 121.639 120.570 -0.132 0.000 2.534 3 I HA 0.760 4.930 4.170 0.001 0.000 0.288 3 I C 0.568 176.628 176.117 -0.096 0.000 1.077 3 I CA -0.645 60.542 61.300 -0.188 0.000 1.051 3 I CB 1.734 39.562 38.000 -0.286 0.000 1.234 3 I HN 1.255 nan 8.210 nan 0.000 0.425 4 G N 5.386 114.145 108.800 -0.069 0.000 2.500 4 G HA2 0.499 4.460 3.960 0.001 0.000 0.299 4 G HA3 0.499 4.460 3.960 0.001 0.000 0.299 4 G C -1.273 173.614 174.900 -0.022 0.000 1.242 4 G CA -0.782 44.297 45.100 -0.036 0.000 0.859 4 G HN 0.393 nan 8.290 nan 0.000 0.481 5 I N 1.460 122.030 120.570 0.000 0.000 2.436 5 I HA 0.135 4.305 4.170 0.001 0.000 0.289 5 I C 0.826 176.954 176.117 0.018 0.000 1.083 5 I CA 0.103 61.410 61.300 0.012 0.000 1.372 5 I CB 1.397 39.423 38.000 0.042 0.000 1.408 5 I HN 0.611 nan 8.210 nan 0.000 0.516 6 D N 5.841 126.248 120.400 0.011 0.000 2.240 6 D HA 0.080 4.720 4.640 0.001 0.000 0.206 6 D C 0.065 176.381 176.300 0.026 0.000 0.963 6 D CA 1.243 55.244 54.000 0.002 0.000 0.863 6 D CB 0.530 41.331 40.800 0.000 0.000 0.973 6 D HN 0.403 nan 8.370 nan 0.000 0.501 7 K N -0.275 120.156 120.400 0.052 0.000 2.546 7 K HA 0.505 4.826 4.320 0.001 0.000 0.264 7 K C -1.454 175.203 176.600 0.094 0.000 0.937 7 K CA -0.743 55.596 56.287 0.087 0.000 0.833 7 K CB 2.936 35.481 32.500 0.076 0.000 1.378 7 K HN -0.036 nan 8.250 nan 0.000 0.432 8 I N 1.347 121.999 120.570 0.136 0.000 2.785 8 I HA 0.434 4.604 4.170 0.001 0.000 0.293 8 I C -2.210 174.032 176.117 0.208 0.000 1.446 8 I CA -0.388 61.002 61.300 0.150 0.000 1.028 8 I CB 2.302 40.400 38.000 0.162 0.000 1.349 8 I HN 0.752 nan 8.210 nan 0.000 0.438 9 N N 4.972 123.796 118.700 0.205 0.000 2.859 9 N HA 0.588 5.329 4.740 0.001 0.000 0.250 9 N C -1.893 173.765 175.510 0.247 0.000 1.341 9 N CA -0.405 52.788 53.050 0.238 0.000 0.881 9 N CB 1.878 40.478 38.487 0.189 0.000 1.516 9 N HN 0.501 nan 8.380 nan 0.000 0.503 10 F N 0.206 120.191 119.950 0.058 0.000 2.620 10 F HA 0.775 5.303 4.527 0.001 0.000 0.320 10 F C -1.594 174.298 175.800 0.153 0.000 1.069 10 F CA -0.947 57.092 58.000 0.064 0.000 0.953 10 F CB 1.379 40.369 39.000 -0.017 0.000 1.322 10 F HN 0.420 nan 8.300 nan 0.000 0.479 11 Y N 2.617 123.023 120.300 0.177 0.000 2.457 11 Y HA 0.674 5.225 4.550 0.001 0.000 0.343 11 Y C -1.547 174.478 175.900 0.208 0.000 0.994 11 Y CA -1.150 56.995 58.100 0.075 0.000 1.031 11 Y CB 1.953 40.441 38.460 0.046 0.000 1.246 11 Y HN 0.844 nan 8.280 nan 0.000 0.449 12 V N 3.291 122.941 119.914 -0.440 0.000 2.960 12 V HA 0.821 4.942 4.120 0.001 0.000 0.315 12 V C -2.823 172.818 176.094 -0.755 0.000 1.087 12 V CA -2.759 59.336 62.300 -0.342 0.000 0.982 12 V CB 1.571 33.358 31.823 -0.060 0.000 1.039 12 V HN 0.688 nan 8.190 nan 0.000 0.437 13 P HA 0.196 nan 4.420 nan 0.000 0.271 13 P C -0.044 177.105 177.300 -0.252 0.000 1.244 13 P CA -0.284 62.687 63.100 -0.214 0.000 0.793 13 P CB 0.413 32.082 31.700 -0.053 0.000 0.984 14 K N -0.094 120.112 120.400 -0.323 0.000 2.458 14 K HA 0.069 4.389 4.320 0.001 0.000 0.194 14 K C -0.469 175.884 176.600 -0.412 0.000 1.024 14 K CA 0.222 56.284 56.287 -0.376 0.000 1.108 14 K CB -0.298 31.938 32.500 -0.439 0.000 0.846 14 K HN 0.418 nan 8.250 nan 0.000 0.518 15 Y N 0.899 121.170 120.300 -0.049 0.000 2.409 15 Y HA 0.332 4.882 4.550 0.001 0.000 0.343 15 Y C -0.516 175.411 175.900 0.045 0.000 0.973 15 Y CA -1.692 56.368 58.100 -0.066 0.000 1.064 15 Y CB 1.467 39.794 38.460 -0.221 0.000 1.207 15 Y HN 0.060 nan 8.280 nan 0.000 0.452 16 Y N 0.133 120.524 120.300 0.152 0.000 2.570 16 Y HA 0.813 5.363 4.550 0.001 0.000 0.345 16 Y C -1.670 174.276 175.900 0.078 0.000 1.014 16 Y CA -1.609 56.540 58.100 0.081 0.000 1.063 16 Y CB 1.089 39.584 38.460 0.058 0.000 1.272 16 Y HN 0.411 nan 8.280 nan 0.000 0.477 17 V N 1.931 121.909 119.914 0.106 0.000 2.547 17 V HA 0.338 4.458 4.120 0.001 0.000 0.299 17 V C -0.969 175.227 176.094 0.169 0.000 1.040 17 V CA -0.579 61.730 62.300 0.015 0.000 0.913 17 V CB 1.578 33.324 31.823 -0.128 0.000 0.992 17 V HN 0.983 nan 8.190 nan 0.000 0.449 18 D N 5.178 125.663 120.400 0.142 0.000 2.348 18 D HA 0.164 4.804 4.640 0.001 0.000 0.253 18 D C 1.024 177.380 176.300 0.094 0.000 1.161 18 D CA -0.283 53.826 54.000 0.181 0.000 0.876 18 D CB 1.091 41.987 40.800 0.160 0.000 1.160 18 D HN 0.471 nan 8.370 nan 0.000 0.459 19 M N 3.253 122.907 119.600 0.091 0.000 2.229 19 M HA -0.053 4.427 4.480 0.001 0.000 0.264 19 M C 1.919 178.318 176.300 0.164 0.000 1.063 19 M CA 0.855 56.233 55.300 0.130 0.000 1.114 19 M CB -1.239 31.426 32.600 0.107 0.000 1.387 19 M HN 0.648 nan 8.290 nan 0.000 0.420 20 A N 0.686 123.550 122.820 0.073 0.000 1.877 20 A HA -0.182 4.139 4.320 0.001 0.000 0.216 20 A C 2.256 179.835 177.584 -0.008 0.000 1.186 20 A CA 1.616 53.656 52.037 0.006 0.000 0.620 20 A CB -0.501 18.502 19.000 0.004 0.000 0.822 20 A HN 0.474 nan 8.150 nan 0.000 0.443 21 K N -0.921 119.494 120.400 0.025 0.000 2.148 21 K HA -0.076 4.245 4.320 0.001 0.000 0.204 21 K C 1.895 178.510 176.600 0.026 0.000 1.050 21 K CA 1.180 57.478 56.287 0.018 0.000 0.942 21 K CB -0.351 32.166 32.500 0.029 0.000 0.724 21 K HN 0.391 nan 8.250 nan 0.000 0.446 22 L N 1.448 122.706 121.223 0.058 0.000 1.976 22 L HA -0.144 4.197 4.340 0.001 0.000 0.209 22 L C 2.298 179.226 176.870 0.097 0.000 1.071 22 L CA 1.895 56.795 54.840 0.100 0.000 0.746 22 L CB -0.879 41.248 42.059 0.113 0.000 0.890 22 L HN 0.147 nan 8.230 nan 0.000 0.432 23 A N -0.449 122.370 122.820 -0.002 0.000 1.894 23 A HA -0.392 3.929 4.320 0.001 0.000 0.220 23 A C 2.154 179.613 177.584 -0.207 0.000 1.237 23 A CA 2.586 54.374 52.037 -0.416 0.000 0.660 23 A CB -1.147 17.397 19.000 -0.760 0.000 0.835 23 A HN 0.647 nan 8.150 nan 0.000 0.461 24 E N -0.763 119.359 120.200 -0.130 0.000 2.097 24 E HA -0.142 4.208 4.350 0.001 0.000 0.196 24 E C 2.168 178.741 176.600 -0.046 0.000 1.000 24 E CA 1.185 57.537 56.400 -0.081 0.000 0.804 24 E CB -0.318 29.350 29.700 -0.053 0.000 0.740 24 E HN 0.671 nan 8.360 nan 0.000 0.454 25 A N 0.523 123.335 122.820 -0.015 0.000 2.119 25 A HA -0.069 4.252 4.320 0.001 0.000 0.217 25 A C 1.760 179.348 177.584 0.007 0.000 1.153 25 A CA 0.837 52.880 52.037 0.009 0.000 0.692 25 A CB 0.069 19.095 19.000 0.043 0.000 0.799 25 A HN -0.021 nan 8.150 nan 0.000 0.458 26 R N -1.036 119.461 120.500 -0.005 0.000 2.397 26 R HA 0.131 4.471 4.340 0.001 0.000 0.241 26 R C -0.202 176.074 176.300 -0.040 0.000 0.914 26 R CA 0.370 56.471 56.100 0.002 0.000 1.071 26 R CB -0.069 30.272 30.300 0.068 0.000 1.116 26 R HN 0.700 nan 8.270 nan 0.000 0.524 27 Q N -0.153 119.604 119.800 -0.072 0.000 2.493 27 Q HA -0.118 4.223 4.340 0.001 0.000 0.278 27 Q C -0.094 175.840 176.000 -0.109 0.000 1.198 27 Q CA 0.935 56.691 55.803 -0.079 0.000 0.880 27 Q CB -2.578 26.130 28.738 -0.050 0.000 1.260 27 Q HN 0.254 nan 8.270 nan 0.000 0.470 28 V N -2.709 117.095 119.914 -0.183 0.000 2.919 28 V HA 0.686 4.806 4.120 0.001 0.000 0.316 28 V C -0.074 175.852 176.094 -0.279 0.000 1.077 28 V CA -0.728 61.433 62.300 -0.233 0.000 0.977 28 V CB 2.253 33.901 31.823 -0.291 0.000 1.039 28 V HN 0.192 nan 8.190 nan 0.000 0.441 29 D N 3.752 124.017 120.400 -0.226 0.000 2.401 29 D HA 0.286 4.927 4.640 0.001 0.000 0.254 29 D C -1.448 174.681 176.300 -0.286 0.000 1.192 29 D CA -1.572 52.308 54.000 -0.201 0.000 0.885 29 D CB 1.479 42.201 40.800 -0.130 0.000 1.147 29 D HN 0.368 nan 8.370 nan 0.000 0.478 30 P HA -0.231 nan 4.420 nan 0.000 0.219 30 P C 0.687 177.879 177.300 -0.181 0.000 1.153 30 P CA 1.169 64.118 63.100 -0.253 0.000 0.865 30 P CB 0.123 31.745 31.700 -0.131 0.000 0.788 31 N N -1.009 117.614 118.700 -0.128 0.000 2.512 31 N HA -0.107 4.634 4.740 0.001 0.000 0.183 31 N C 1.566 177.043 175.510 -0.055 0.000 1.073 31 N CA 0.649 53.657 53.050 -0.070 0.000 0.911 31 N CB -0.420 38.034 38.487 -0.055 0.000 0.964 31 N HN 0.317 nan 8.380 nan 0.000 0.447 32 K N 0.157 120.492 120.400 -0.107 0.000 2.148 32 K HA -0.020 4.300 4.320 0.001 0.000 0.204 32 K C 1.490 178.189 176.600 0.165 0.000 1.050 32 K CA 0.872 57.138 56.287 -0.035 0.000 0.942 32 K CB -0.006 32.432 32.500 -0.104 0.000 0.724 32 K HN 0.175 nan 8.250 nan 0.000 0.446 33 F N 0.347 120.238 119.950 -0.098 0.000 2.317 33 F HA -0.041 4.486 4.527 0.001 0.000 0.293 33 F C 2.010 177.751 175.800 -0.098 0.000 1.085 33 F CA -0.019 57.914 58.000 -0.113 0.000 1.390 33 F CB 0.087 39.021 39.000 -0.110 0.000 1.077 33 F HN -0.070 nan 8.300 nan 0.000 0.517 34 L N -0.339 120.947 121.223 0.106 0.000 2.131 34 L HA -0.113 4.227 4.340 0.001 0.000 0.206 34 L C 1.770 178.643 176.870 0.006 0.000 1.087 34 L CA 1.110 55.967 54.840 0.029 0.000 0.767 34 L CB -0.195 41.867 42.059 0.004 0.000 0.917 34 L HN 0.147 nan 8.230 nan 0.000 0.441 35 I N -1.330 119.246 120.570 0.010 0.000 3.443 35 I HA 0.105 4.276 4.170 0.001 0.000 0.277 35 I C 2.465 178.586 176.117 0.007 0.000 1.169 35 I CA 0.770 62.071 61.300 0.001 0.000 1.419 35 I CB -0.633 37.362 38.000 -0.008 0.000 1.331 35 I HN -0.008 nan 8.210 nan 0.000 0.458 36 G N 1.233 110.039 108.800 0.010 0.000 2.459 36 G HA2 -0.185 3.776 3.960 0.001 0.000 0.217 36 G HA3 -0.185 3.776 3.960 0.001 0.000 0.217 36 G C 1.676 176.574 174.900 -0.003 0.000 1.183 36 G CA 1.115 46.217 45.100 0.003 0.000 0.776 36 G HN 0.304 nan 8.290 nan 0.000 0.552 37 I N 0.160 120.718 120.570 -0.020 0.000 2.867 37 I HA 0.216 4.387 4.170 0.001 0.000 0.265 37 I C 1.917 178.069 176.117 0.059 0.000 1.162 37 I CA 0.759 62.005 61.300 -0.090 0.000 1.471 37 I CB 0.263 38.075 38.000 -0.313 0.000 1.123 37 I HN 0.361 nan 8.210 nan 0.000 0.440 38 G N 1.297 110.110 108.800 0.021 0.000 2.165 38 G HA2 -0.168 3.792 3.960 0.001 0.000 0.226 38 G HA3 -0.168 3.792 3.960 0.001 0.000 0.226 38 G C -0.134 174.738 174.900 -0.046 0.000 1.035 38 G CA -0.395 44.710 45.100 0.007 0.000 0.744 38 G HN 0.264 nan 8.290 nan 0.000 0.501 39 Q N -0.795 118.961 119.800 -0.072 0.000 2.337 39 Q HA 0.661 5.001 4.340 0.001 0.000 0.270 39 Q C 0.560 176.473 176.000 -0.145 0.000 1.043 39 Q CA -0.220 55.501 55.803 -0.135 0.000 0.794 39 Q CB 1.897 30.553 28.738 -0.137 0.000 1.281 39 Q HN 0.171 nan 8.270 nan 0.000 0.446 40 T N 0.370 114.771 114.554 -0.255 0.000 3.026 40 T HA 0.165 4.516 4.350 0.001 0.000 0.245 40 T C -0.314 174.308 174.700 -0.131 0.000 1.004 40 T CA 0.416 62.385 62.100 -0.218 0.000 1.069 40 T CB 0.663 69.312 68.868 -0.365 0.000 1.005 40 T HN 0.380 nan 8.240 nan 0.000 0.472 41 E N 1.051 121.149 120.200 -0.171 0.000 2.272 41 E HA 0.484 4.834 4.350 0.001 0.000 0.269 41 E C -1.179 175.406 176.600 -0.025 0.000 0.877 41 E CA -0.427 55.953 56.400 -0.034 0.000 0.755 41 E CB 2.653 32.268 29.700 -0.142 0.000 1.192 41 E HN 0.177 nan 8.360 nan 0.000 0.422 42 M N 2.263 121.879 119.600 0.027 0.000 2.205 42 M HA 0.585 5.065 4.480 0.001 0.000 0.344 42 M C -0.727 175.611 176.300 0.063 0.000 1.085 42 M CA -0.480 54.810 55.300 -0.016 0.000 1.001 42 M CB 1.155 33.687 32.600 -0.113 0.000 1.626 42 M HN 0.665 nan 8.290 nan 0.000 0.442 43 A N 4.362 127.213 122.820 0.052 0.000 2.531 43 A HA 0.467 4.788 4.320 0.001 0.000 0.236 43 A C -0.599 177.030 177.584 0.075 0.000 1.062 43 A CA -0.275 51.806 52.037 0.073 0.000 0.760 43 A CB 0.015 19.029 19.000 0.023 0.000 0.995 43 A HN 0.735 nan 8.150 nan 0.000 0.501 44 V N 2.740 122.711 119.914 0.095 0.000 2.487 44 V HA 0.317 4.438 4.120 0.001 0.000 0.298 44 V C 0.211 176.303 176.094 -0.004 0.000 1.028 44 V CA -0.493 61.869 62.300 0.103 0.000 0.860 44 V CB 1.776 33.684 31.823 0.143 0.000 0.991 44 V HN 0.869 nan 8.190 nan 0.000 0.427 45 S N 7.429 123.103 115.700 -0.045 0.000 2.439 45 S HA 0.423 4.893 4.470 0.001 0.000 0.282 45 S C -2.238 172.383 174.600 0.036 0.000 1.170 45 S CA -0.829 57.349 58.200 -0.036 0.000 1.054 45 S CB 0.969 63.993 63.200 -0.294 0.000 0.956 45 S HN 0.620 nan 8.310 nan 0.000 0.490 46 P HA 0.166 nan 4.420 nan 0.000 0.274 46 P C 0.938 178.417 177.300 0.298 0.000 1.246 46 P CA -0.513 62.639 63.100 0.086 0.000 0.795 46 P CB 0.526 32.288 31.700 0.104 0.000 1.006 47 V N 0.709 120.771 119.914 0.245 0.000 2.469 47 V HA -0.228 3.893 4.120 0.001 0.000 0.251 47 V C 2.137 178.217 176.094 -0.023 0.000 1.064 47 V CA 2.343 64.630 62.300 -0.021 0.000 1.066 47 V CB -1.481 30.189 31.823 -0.255 0.000 0.667 47 V HN 0.704 nan 8.190 nan 0.000 0.461 48 N N 0.059 118.838 118.700 0.132 0.000 2.571 48 N HA -0.122 4.619 4.740 0.001 0.000 0.189 48 N C 0.609 176.298 175.510 0.299 0.000 1.154 48 N CA 0.635 53.829 53.050 0.239 0.000 0.907 48 N CB -0.118 38.469 38.487 0.166 0.000 0.977 48 N HN 0.418 nan 8.380 nan 0.000 0.449 49 Q N 1.661 121.628 119.800 0.278 0.000 2.456 49 Q HA 0.186 4.527 4.340 0.001 0.000 0.252 49 Q C -0.916 175.304 176.000 0.368 0.000 1.042 49 Q CA -0.452 55.551 55.803 0.333 0.000 0.766 49 Q CB 1.443 30.373 28.738 0.320 0.000 1.196 49 Q HN 0.487 nan 8.270 nan 0.000 0.504 50 D N 0.043 120.639 120.400 0.326 0.000 2.549 50 D HA 0.165 4.806 4.640 0.001 0.000 0.270 50 D C 1.305 177.768 176.300 0.272 0.000 1.181 50 D CA -0.761 53.419 54.000 0.300 0.000 1.070 50 D CB 0.703 41.631 40.800 0.213 0.000 1.154 50 D HN 0.382 nan 8.370 nan 0.000 0.602 51 I N -1.783 118.926 120.570 0.232 0.000 2.614 51 I HA -0.119 4.052 4.170 0.001 0.000 0.258 51 I C 1.559 177.728 176.117 0.087 0.000 1.189 51 I CA 0.542 61.941 61.300 0.165 0.000 1.462 51 I CB -0.326 37.762 38.000 0.147 0.000 1.092 51 I HN 0.125 nan 8.210 nan 0.000 0.442 52 V N 1.597 121.554 119.914 0.071 0.000 2.302 52 V HA -0.195 3.925 4.120 0.001 0.000 0.243 52 V C 2.965 178.949 176.094 -0.183 0.000 1.036 52 V CA 2.002 64.241 62.300 -0.102 0.000 1.020 52 V CB -0.625 31.079 31.823 -0.198 0.000 0.657 52 V HN 0.716 nan 8.190 nan 0.000 0.453 53 S N 0.276 115.963 115.700 -0.022 0.000 2.359 53 S HA -0.292 4.179 4.470 0.001 0.000 0.224 53 S C 2.043 176.627 174.600 -0.026 0.000 1.035 53 S CA 2.014 60.231 58.200 0.028 0.000 1.018 53 S CB -0.660 62.737 63.200 0.329 0.000 0.876 53 S HN 0.469 nan 8.310 nan 0.000 0.448 54 M N 1.478 121.123 119.600 0.075 0.000 2.144 54 M HA -0.052 4.428 4.480 0.001 0.000 0.260 54 M C 2.544 178.851 176.300 0.012 0.000 1.067 54 M CA 1.654 57.018 55.300 0.107 0.000 1.095 54 M CB -1.133 31.630 32.600 0.272 0.000 1.365 54 M HN 0.628 nan 8.290 nan 0.000 0.406 55 G N -0.296 108.485 108.800 -0.032 0.000 2.402 55 G HA2 -0.056 3.905 3.960 0.001 0.000 0.216 55 G HA3 -0.056 3.905 3.960 0.001 0.000 0.216 55 G C 1.608 176.413 174.900 -0.160 0.000 1.162 55 G CA 0.847 45.907 45.100 -0.067 0.000 0.777 55 G HN 0.538 nan 8.290 nan 0.000 0.539 56 A N 1.089 123.728 122.820 -0.302 0.000 1.929 56 A HA -0.016 4.305 4.320 0.001 0.000 0.216 56 A C 2.260 179.683 177.584 -0.269 0.000 1.176 56 A CA 1.604 53.340 52.037 -0.501 0.000 0.628 56 A CB -0.352 17.941 19.000 -1.178 0.000 0.816 56 A HN 0.319 nan 8.150 nan 0.000 0.444 57 N N 0.817 119.401 118.700 -0.194 0.000 2.084 57 N HA -0.135 4.606 4.740 0.001 0.000 0.190 57 N C 1.904 177.362 175.510 -0.086 0.000 1.030 57 N CA 1.597 54.530 53.050 -0.195 0.000 0.849 57 N CB -0.587 37.426 38.487 -0.790 0.000 1.012 57 N HN 0.450 nan 8.380 nan 0.000 0.423 58 A N 0.630 123.442 122.820 -0.014 0.000 2.024 58 A HA 0.027 4.348 4.320 0.001 0.000 0.220 58 A C 2.226 179.838 177.584 0.045 0.000 1.164 58 A CA 1.944 54.032 52.037 0.086 0.000 0.643 58 A CB -0.417 18.665 19.000 0.136 0.000 0.806 58 A HN 0.362 nan 8.150 nan 0.000 0.451 59 A N 0.379 123.196 122.820 -0.005 0.000 2.014 59 A HA 0.068 4.388 4.320 0.001 0.000 0.210 59 A C 2.009 179.598 177.584 0.009 0.000 1.188 59 A CA 1.091 53.121 52.037 -0.011 0.000 0.731 59 A CB -0.290 18.673 19.000 -0.061 0.000 0.858 59 A HN 0.629 nan 8.150 nan 0.000 0.464 60 K N 0.055 120.474 120.400 0.032 0.000 2.103 60 K HA -0.204 4.117 4.320 0.001 0.000 0.207 60 K C 0.479 177.116 176.600 0.062 0.000 1.048 60 K CA 1.795 58.136 56.287 0.089 0.000 0.930 60 K CB -0.462 32.176 32.500 0.229 0.000 0.716 60 K HN 0.232 nan 8.250 nan 0.000 0.444 61 D N 1.247 121.677 120.400 0.050 0.000 2.348 61 D HA -0.040 4.600 4.640 0.001 0.000 0.216 61 D C 1.835 178.156 176.300 0.035 0.000 0.970 61 D CA 1.088 55.109 54.000 0.035 0.000 0.889 61 D CB 0.070 40.885 40.800 0.024 0.000 0.912 61 D HN 0.651 nan 8.370 nan 0.000 0.524 62 I N -2.039 118.556 120.570 0.041 0.000 4.139 62 I HA 0.205 4.375 4.170 0.001 0.000 0.335 62 I C 0.597 176.735 176.117 0.036 0.000 1.327 62 I CA -0.391 60.936 61.300 0.045 0.000 1.112 62 I CB 0.172 38.209 38.000 0.061 0.000 1.058 62 I HN -0.247 nan 8.210 nan 0.000 0.396 63 I N 1.515 122.100 120.570 0.025 0.000 2.336 63 I HA 0.554 4.725 4.170 0.001 0.000 0.292 63 I C 0.363 176.490 176.117 0.017 0.000 0.991 63 I CA -0.440 60.870 61.300 0.017 0.000 1.227 63 I CB 1.401 39.401 38.000 0.000 0.000 1.366 63 I HN 0.084 nan 8.210 nan 0.000 0.466 64 T N 0.357 114.922 114.554 0.019 0.000 2.862 64 T HA 0.220 4.570 4.350 0.001 0.000 0.276 64 T C 0.743 175.450 174.700 0.011 0.000 0.974 64 T CA -0.432 61.678 62.100 0.017 0.000 0.966 64 T CB 1.485 70.366 68.868 0.022 0.000 1.072 64 T HN 0.597 nan 8.240 nan 0.000 0.538 65 D N -0.004 120.401 120.400 0.009 0.000 2.182 65 D HA -0.087 4.553 4.640 0.001 0.000 0.201 65 D C 1.862 178.166 176.300 0.008 0.000 0.986 65 D CA 1.201 55.204 54.000 0.005 0.000 0.847 65 D CB -0.076 40.727 40.800 0.005 0.000 0.942 65 D HN 0.657 nan 8.370 nan 0.000 0.467 66 E N 0.597 120.805 120.200 0.014 0.000 2.072 66 E HA -0.101 4.249 4.350 0.001 0.000 0.190 66 E C 1.512 178.125 176.600 0.021 0.000 0.982 66 E CA 0.720 57.131 56.400 0.018 0.000 0.803 66 E CB -0.099 29.613 29.700 0.020 0.000 0.755 66 E HN 0.152 nan 8.360 nan 0.000 0.453 67 D N 0.518 120.930 120.400 0.020 0.000 2.133 67 D HA -0.203 4.438 4.640 0.001 0.000 0.192 67 D C 1.683 177.993 176.300 0.016 0.000 1.001 67 D CA 1.223 55.236 54.000 0.021 0.000 0.844 67 D CB -0.183 40.628 40.800 0.017 0.000 0.944 67 D HN 0.177 nan 8.370 nan 0.000 0.447 68 K N 0.410 120.812 120.400 0.003 0.000 2.160 68 K HA -0.132 4.188 4.320 0.001 0.000 0.206 68 K C 2.012 178.616 176.600 0.007 0.000 1.047 68 K CA 1.004 57.283 56.287 -0.014 0.000 0.930 68 K CB 0.055 32.536 32.500 -0.032 0.000 0.720 68 K HN 0.170 nan 8.250 nan 0.000 0.450 69 K N 0.284 120.698 120.400 0.023 0.000 2.228 69 K HA -0.064 4.257 4.320 0.001 0.000 0.202 69 K C 1.669 178.306 176.600 0.062 0.000 1.051 69 K CA 0.876 57.189 56.287 0.044 0.000 0.960 69 K CB 0.142 32.665 32.500 0.038 0.000 0.743 69 K HN -0.043 nan 8.250 nan 0.000 0.458 70 K N 0.497 120.930 120.400 0.054 0.000 2.352 70 K HA 0.186 4.506 4.320 0.001 0.000 0.194 70 K C 0.350 177.001 176.600 0.084 0.000 1.038 70 K CA 0.017 56.342 56.287 0.064 0.000 1.023 70 K CB 0.430 32.960 32.500 0.050 0.000 0.840 70 K HN -0.039 nan 8.250 nan 0.000 0.519 71 I N 0.431 121.047 120.570 0.077 0.000 2.452 71 I HA 0.038 4.208 4.170 0.001 0.000 0.287 71 I C 1.218 177.405 176.117 0.116 0.000 1.079 71 I CA 0.084 61.434 61.300 0.083 0.000 1.387 71 I CB 1.555 39.584 38.000 0.048 0.000 1.404 71 I HN 0.185 nan 8.210 nan 0.000 0.522 72 G N 6.971 115.855 108.800 0.141 0.000 2.944 72 G HA2 0.349 4.310 3.960 0.001 0.000 0.220 72 G HA3 0.349 4.310 3.960 0.001 0.000 0.220 72 G C 0.347 175.277 174.900 0.051 0.000 1.100 72 G CA -0.075 45.131 45.100 0.178 0.000 0.780 72 G HN 0.447 nan 8.290 nan 0.000 0.539 73 M N 0.747 120.324 119.600 -0.039 0.000 2.421 73 M HA 0.411 4.892 4.480 0.001 0.000 0.287 73 M C -1.777 174.444 176.300 -0.132 0.000 1.183 73 M CA -0.625 54.591 55.300 -0.141 0.000 0.916 73 M CB 3.171 35.585 32.600 -0.310 0.000 1.701 73 M HN -0.274 nan 8.290 nan 0.000 0.470 74 V N 4.125 123.945 119.914 -0.157 0.000 2.326 74 V HA 0.515 4.635 4.120 0.001 0.000 0.281 74 V C -0.492 175.396 176.094 -0.344 0.000 1.015 74 V CA -0.418 61.776 62.300 -0.177 0.000 0.823 74 V CB 1.422 33.210 31.823 -0.059 0.000 1.009 74 V HN 0.693 nan 8.190 nan 0.000 0.436 75 I N 5.046 125.364 120.570 -0.420 0.000 2.339 75 I HA 0.460 4.631 4.170 0.001 0.000 0.290 75 I C -0.406 175.503 176.117 -0.347 0.000 0.994 75 I CA -0.764 60.178 61.300 -0.597 0.000 1.191 75 I CB 1.970 39.577 38.000 -0.656 0.000 1.343 75 I HN 0.249 nan 8.210 nan 0.000 0.458 76 V N 5.951 125.696 119.914 -0.283 0.000 2.370 76 V HA 0.541 4.661 4.120 0.001 0.000 0.283 76 V C 0.371 176.398 176.094 -0.111 0.000 1.023 76 V CA -0.517 61.690 62.300 -0.155 0.000 0.857 76 V CB 1.529 33.293 31.823 -0.099 0.000 0.985 76 V HN 0.829 nan 8.190 nan 0.000 0.443 77 A N 4.008 126.776 122.820 -0.086 0.000 2.260 77 A HA 0.799 5.120 4.320 0.001 0.000 0.308 77 A C 0.027 177.619 177.584 0.013 0.000 1.254 77 A CA -0.242 51.768 52.037 -0.045 0.000 0.874 77 A CB 1.037 19.998 19.000 -0.065 0.000 1.153 77 A HN 0.839 nan 8.150 nan 0.000 0.527 78 T N 0.867 115.445 114.554 0.039 0.000 2.957 78 T HA 0.425 4.775 4.350 0.001 0.000 0.336 78 T C -0.380 174.373 174.700 0.089 0.000 1.462 78 T CA 0.036 62.187 62.100 0.085 0.000 1.073 78 T CB 1.158 70.077 68.868 0.085 0.000 1.319 78 T HN 0.777 nan 8.240 nan 0.000 0.485 79 E N 1.615 121.890 120.200 0.126 0.000 2.693 79 E HA 0.378 4.729 4.350 0.001 0.000 0.214 79 E C 0.011 176.707 176.600 0.160 0.000 0.990 79 E CA -0.527 55.937 56.400 0.106 0.000 1.047 79 E CB 0.560 30.276 29.700 0.028 0.000 1.039 79 E HN 0.248 nan 8.360 nan 0.000 0.475 80 S N 0.902 116.712 115.700 0.182 0.000 2.711 80 S HA 0.402 4.873 4.470 0.001 0.000 0.247 80 S C 0.356 175.046 174.600 0.150 0.000 1.079 80 S CA -0.261 58.056 58.200 0.195 0.000 1.050 80 S CB 0.763 64.103 63.200 0.233 0.000 0.885 80 S HN 0.481 nan 8.310 nan 0.000 0.498 81 A N 1.395 124.285 122.820 0.116 0.000 2.531 81 A HA 0.280 4.600 4.320 0.001 0.000 0.236 81 A C 1.363 179.000 177.584 0.087 0.000 1.062 81 A CA -0.103 51.990 52.037 0.092 0.000 0.760 81 A CB 0.110 19.154 19.000 0.075 0.000 0.995 81 A HN 0.684 nan 8.150 nan 0.000 0.501 82 V N -1.194 118.768 119.914 0.080 0.000 3.608 82 V HA 0.251 4.372 4.120 0.001 0.000 0.269 82 V C 0.318 176.444 176.094 0.053 0.000 1.245 82 V CA 0.852 63.192 62.300 0.067 0.000 1.138 82 V CB -0.435 31.433 31.823 0.075 0.000 0.841 82 V HN 0.759 nan 8.190 nan 0.000 0.451 83 D N -0.380 120.051 120.400 0.052 0.000 2.934 83 D HA 0.611 5.252 4.640 0.001 0.000 0.230 83 D C 0.640 176.965 176.300 0.042 0.000 1.204 83 D CA 0.245 54.271 54.000 0.043 0.000 0.873 83 D CB 2.711 43.538 40.800 0.044 0.000 1.645 83 D HN 0.059 nan 8.370 nan 0.000 0.502 84 A N 2.038 124.880 122.820 0.036 0.000 2.168 84 A HA 0.293 4.613 4.320 0.001 0.000 0.215 84 A C 1.229 178.833 177.584 0.033 0.000 1.152 84 A CA 1.760 53.819 52.037 0.036 0.000 0.716 84 A CB 0.134 19.153 19.000 0.032 0.000 0.794 84 A HN 0.527 nan 8.150 nan 0.000 0.465 85 A N -0.926 121.912 122.820 0.031 0.000 1.935 85 A HA 0.337 4.657 4.320 0.001 0.000 0.202 85 A C 0.972 178.573 177.584 0.028 0.000 1.772 85 A CA 0.345 52.398 52.037 0.027 0.000 1.013 85 A CB -0.048 18.965 19.000 0.021 0.000 1.077 85 A HN 0.230 nan 8.150 nan 0.000 0.565 86 K N 1.844 122.260 120.400 0.028 0.000 2.363 86 K HA 0.468 4.789 4.320 0.001 0.000 0.289 86 K C -0.013 176.605 176.600 0.029 0.000 1.063 86 K CA 0.072 56.375 56.287 0.026 0.000 0.967 86 K CB 0.405 32.921 32.500 0.026 0.000 0.987 86 K HN 0.395 nan 8.250 nan 0.000 0.473 87 A N 4.041 126.878 122.820 0.028 0.000 2.520 87 A HA 0.196 4.517 4.320 0.001 0.000 0.245 87 A C 1.311 178.898 177.584 0.005 0.000 1.072 87 A CA 0.586 52.638 52.037 0.024 0.000 0.761 87 A CB 0.389 19.410 19.000 0.035 0.000 1.004 87 A HN 0.986 nan 8.150 nan 0.000 0.499 88 A N 2.895 125.716 122.820 0.003 0.000 2.042 88 A HA 0.016 4.337 4.320 0.001 0.000 0.222 88 A C 2.349 179.900 177.584 -0.055 0.000 1.167 88 A CA 2.476 54.502 52.037 -0.019 0.000 0.649 88 A CB -0.853 18.142 19.000 -0.010 0.000 0.809 88 A HN 1.747 nan 8.150 nan 0.000 0.457 89 A N -0.440 122.343 122.820 -0.061 0.000 1.908 89 A HA -0.048 4.273 4.320 0.001 0.000 0.218 89 A C 2.223 179.776 177.584 -0.052 0.000 1.181 89 A CA 1.912 53.898 52.037 -0.084 0.000 0.627 89 A CB -1.016 17.907 19.000 -0.127 0.000 0.818 89 A HN 0.500 nan 8.150 nan 0.000 0.445 90 V N -0.174 119.713 119.914 -0.044 0.000 2.287 90 V HA -0.371 3.749 4.120 0.001 0.000 0.248 90 V C 2.638 178.731 176.094 -0.002 0.000 1.053 90 V CA 2.404 64.684 62.300 -0.033 0.000 1.027 90 V CB -1.134 30.670 31.823 -0.032 0.000 0.646 90 V HN 0.649 nan 8.190 nan 0.000 0.447 91 Q N -0.502 119.277 119.800 -0.034 0.000 2.050 91 Q HA -0.149 4.191 4.340 0.001 0.000 0.202 91 Q C 2.311 178.221 176.000 -0.151 0.000 0.980 91 Q CA 1.930 57.689 55.803 -0.074 0.000 0.840 91 Q CB -0.260 28.428 28.738 -0.084 0.000 0.898 91 Q HN 0.589 nan 8.270 nan 0.000 0.424 92 I N 0.193 120.660 120.570 -0.170 0.000 2.226 92 I HA -0.322 3.848 4.170 0.001 0.000 0.245 92 I C 2.588 178.607 176.117 -0.163 0.000 1.100 92 I CA 1.202 62.363 61.300 -0.232 0.000 1.374 92 I CB -0.595 37.280 38.000 -0.209 0.000 1.057 92 I HN 0.419 nan 8.210 nan 0.000 0.413 93 H N 1.435 120.408 119.070 -0.162 0.000 2.353 93 H HA -0.246 4.311 4.556 0.002 0.000 0.298 93 H C 1.943 177.203 175.328 -0.113 0.000 1.103 93 H CA 2.430 58.403 56.048 -0.125 0.000 1.293 93 H CB -0.169 29.533 29.762 -0.100 0.000 1.372 93 H HN 0.463 nan 8.280 nan 0.000 0.501 94 N N -0.212 118.462 118.700 -0.043 0.000 2.092 94 N HA -0.107 4.634 4.740 0.001 0.000 0.189 94 N C 2.404 177.841 175.510 -0.121 0.000 1.040 94 N CA 0.975 53.982 53.050 -0.072 0.000 0.845 94 N CB 0.059 38.542 38.487 -0.007 0.000 1.017 94 N HN 0.219 nan 8.380 nan 0.000 0.426 95 L N 0.776 121.898 121.223 -0.168 0.000 2.089 95 L HA -0.209 4.131 4.340 0.001 0.000 0.213 95 L C 1.894 178.700 176.870 -0.106 0.000 1.079 95 L CA 1.121 55.856 54.840 -0.174 0.000 0.758 95 L CB -0.390 41.351 42.059 -0.529 0.000 0.891 95 L HN 0.345 nan 8.230 nan 0.000 0.433 96 L N -0.562 120.544 121.223 -0.195 0.000 2.592 96 L HA 0.201 4.541 4.340 0.001 0.000 0.227 96 L C 1.269 178.065 176.870 -0.124 0.000 1.127 96 L CA 0.216 54.981 54.840 -0.126 0.000 0.884 96 L CB -0.406 41.550 42.059 -0.171 0.000 1.065 96 L HN 0.422 nan 8.230 nan 0.000 0.457 97 G N 1.813 110.509 108.800 -0.173 0.000 2.338 97 G HA2 -0.290 3.671 3.960 0.001 0.000 0.296 97 G HA3 -0.290 3.671 3.960 0.001 0.000 0.296 97 G C 0.103 174.862 174.900 -0.236 0.000 1.040 97 G CA 0.032 45.022 45.100 -0.183 0.000 1.004 97 G HN 0.319 nan 8.290 nan 0.000 0.509 98 I N 0.190 120.505 120.570 -0.426 0.000 2.519 98 I HA 0.265 4.436 4.170 0.001 0.000 0.287 98 I C 1.160 177.094 176.117 -0.305 0.000 1.047 98 I CA -0.939 60.156 61.300 -0.341 0.000 1.381 98 I CB 0.958 38.757 38.000 -0.335 0.000 1.417 98 I HN 0.537 nan 8.210 nan 0.000 0.540 99 Q N 8.382 128.139 119.800 -0.073 0.000 2.369 99 Q HA 0.006 4.347 4.340 0.001 0.000 0.295 99 Q C -2.240 173.820 176.000 0.100 0.000 1.075 99 Q CA -0.470 55.338 55.803 0.009 0.000 0.941 99 Q CB -0.264 28.517 28.738 0.071 0.000 1.260 99 Q HN 0.331 nan 8.270 nan 0.000 0.417 100 P HA -0.002 nan 4.420 nan 0.000 0.231 100 P C -0.674 176.439 177.300 -0.311 0.000 1.168 100 P CA 0.635 63.631 63.100 -0.174 0.000 0.779 100 P CB 0.197 31.642 31.700 -0.425 0.000 0.844 101 F N 1.352 121.352 119.950 0.084 0.000 2.605 101 F HA 0.502 5.029 4.527 0.000 0.000 0.352 101 F C 0.865 176.699 175.800 0.057 0.000 1.236 101 F CA -0.476 57.556 58.000 0.052 0.000 1.267 101 F CB -0.096 38.933 39.000 0.049 0.000 1.632 101 F HN -0.061 nan 8.300 nan 0.000 0.639 102 A N 2.405 125.290 122.820 0.109 0.000 2.547 102 A HA 0.690 5.011 4.320 0.001 0.000 0.297 102 A C -0.650 176.915 177.584 -0.032 0.000 1.056 102 A CA -1.036 51.030 52.037 0.049 0.000 0.688 102 A CB 1.351 20.385 19.000 0.057 0.000 1.282 102 A HN 0.500 nan 8.150 nan 0.000 0.400 103 R N 0.430 120.927 120.500 -0.005 0.000 2.265 103 R HA 0.502 4.843 4.340 0.001 0.000 0.314 103 R C -1.102 175.214 176.300 0.026 0.000 1.053 103 R CA -0.088 56.041 56.100 0.048 0.000 0.931 103 R CB 0.905 31.283 30.300 0.130 0.000 1.024 103 R HN 0.672 nan 8.270 nan 0.000 0.457 104 C N 4.472 123.784 119.300 0.020 0.000 2.408 104 C HA 0.730 5.190 4.460 0.001 0.000 0.321 104 C C -0.771 174.303 174.990 0.141 0.000 1.245 104 C CA -0.799 58.196 59.018 -0.038 0.000 1.523 104 C CB -0.029 27.629 27.740 -0.135 0.000 2.178 104 C HN 0.882 nan 8.230 nan 0.000 0.488 105 F N -0.006 119.893 119.950 -0.086 0.000 2.725 105 F HA 0.581 5.109 4.527 0.003 0.000 0.309 105 F C -0.969 174.798 175.800 -0.055 0.000 1.132 105 F CA -0.921 57.039 58.000 -0.066 0.000 0.957 105 F CB 0.675 39.635 39.000 -0.066 0.000 1.286 105 F HN 0.451 nan 8.300 nan 0.000 0.440 106 E N 2.655 122.925 120.200 0.116 0.000 2.319 106 E HA 0.604 4.954 4.350 0.001 0.000 0.268 106 E C -1.003 175.688 176.600 0.152 0.000 1.050 106 E CA -0.894 55.533 56.400 0.045 0.000 0.878 106 E CB 1.704 31.434 29.700 0.050 0.000 1.066 106 E HN 0.642 nan 8.360 nan 0.000 0.406 107 M N 1.853 121.489 119.600 0.061 0.000 2.535 107 M HA 0.411 4.892 4.480 0.001 0.000 0.314 107 M C -0.479 175.850 176.300 0.048 0.000 1.153 107 M CA -0.722 54.631 55.300 0.088 0.000 0.924 107 M CB 2.069 34.716 32.600 0.078 0.000 1.710 107 M HN 0.043 nan 8.290 nan 0.000 0.451 108 K N 2.251 122.688 120.400 0.061 0.000 2.535 108 K HA 0.433 4.754 4.320 0.001 0.000 0.250 108 K C -1.698 174.941 176.600 0.064 0.000 0.948 108 K CA -0.125 56.196 56.287 0.056 0.000 0.796 108 K CB 1.694 34.230 32.500 0.059 0.000 1.216 108 K HN 0.663 nan 8.250 nan 0.000 0.432 109 E N 3.217 123.452 120.200 0.060 0.000 2.595 109 E HA 0.250 4.601 4.350 0.001 0.000 0.377 109 E C -0.903 175.699 176.600 0.004 0.000 1.055 109 E CA 0.426 56.860 56.400 0.057 0.000 0.722 109 E CB 0.018 29.817 29.700 0.165 0.000 1.481 109 E HN 0.916 nan 8.360 nan 0.000 0.392 113 A N 1.311 124.049 122.820 -0.138 0.000 2.178 113 A HA 0.213 4.533 4.320 0.001 0.000 0.218 113 A C 2.046 179.491 177.584 -0.231 0.000 1.157 113 A CA 1.669 53.583 52.037 -0.205 0.000 0.689 113 A CB -0.955 18.012 19.000 -0.055 0.000 0.787 113 A HN 0.789 nan 8.150 nan 0.000 0.465 114 A N -1.205 121.514 122.820 -0.167 0.000 2.067 114 A HA 0.057 4.377 4.320 0.001 0.000 0.217 114 A C 2.189 179.630 177.584 -0.239 0.000 1.156 114 A CA 1.805 53.735 52.037 -0.178 0.000 0.683 114 A CB -0.735 18.194 19.000 -0.117 0.000 0.808 114 A HN 0.390 nan 8.150 nan 0.000 0.455 115 T N 0.987 115.426 114.554 -0.191 0.000 2.668 115 T HA -0.071 4.280 4.350 0.001 0.000 0.262 115 T C -0.236 174.298 174.700 -0.277 0.000 1.045 115 T CA 1.712 63.713 62.100 -0.165 0.000 1.152 115 T CB -1.008 67.761 68.868 -0.165 0.000 0.864 115 T HN 0.440 nan 8.240 nan 0.000 0.419 116 P HA -0.000 nan 4.420 nan 0.000 0.217 116 P C 1.445 178.660 177.300 -0.140 0.000 1.150 116 P CA 1.318 64.299 63.100 -0.198 0.000 0.832 116 P CB -0.215 31.389 31.700 -0.159 0.000 0.787 117 A N 1.124 123.840 122.820 -0.174 0.000 1.892 117 A HA -0.209 4.112 4.320 0.001 0.000 0.218 117 A C 2.303 179.786 177.584 -0.170 0.000 1.188 117 A CA 2.455 54.392 52.037 -0.166 0.000 0.631 117 A CB -1.662 17.212 19.000 -0.210 0.000 0.822 117 A HN 0.392 nan 8.150 nan 0.000 0.447 118 I N -4.319 116.126 120.570 -0.210 0.000 2.703 118 I HA -0.077 4.094 4.170 0.001 0.000 0.259 118 I C 2.082 178.097 176.117 -0.170 0.000 1.151 118 I CA 0.940 62.121 61.300 -0.198 0.000 1.470 118 I CB -0.451 37.401 38.000 -0.248 0.000 1.112 118 I HN 0.117 nan 8.210 nan 0.000 0.437 119 Q N 1.732 121.415 119.800 -0.195 0.000 2.079 119 Q HA -0.023 4.317 4.340 0.001 0.000 0.200 119 Q C 2.415 178.371 176.000 -0.073 0.000 0.974 119 Q CA 1.595 57.296 55.803 -0.169 0.000 0.840 119 Q CB -0.274 28.351 28.738 -0.188 0.000 0.898 119 Q HN 0.604 nan 8.270 nan 0.000 0.430 120 L N 0.063 121.261 121.223 -0.041 0.000 2.217 120 L HA -0.069 4.271 4.340 0.001 0.000 0.211 120 L C 2.447 179.354 176.870 0.062 0.000 1.107 120 L CA 0.695 55.549 54.840 0.023 0.000 0.783 120 L CB -0.579 41.510 42.059 0.050 0.000 0.919 120 L HN 0.084 nan 8.230 nan 0.000 0.442 121 A N 0.545 123.375 122.820 0.016 0.000 1.877 121 A HA -0.262 4.058 4.320 0.001 0.000 0.216 121 A C 2.413 180.054 177.584 0.095 0.000 1.186 121 A CA 2.015 54.085 52.037 0.054 0.000 0.620 121 A CB -0.481 18.503 19.000 -0.026 0.000 0.822 121 A HN 0.333 nan 8.150 nan 0.000 0.443 122 K N -0.477 119.927 120.400 0.007 0.000 2.020 122 K HA -0.269 4.052 4.320 0.001 0.000 0.212 122 K C 1.466 178.072 176.600 0.010 0.000 1.050 122 K CA 2.094 58.367 56.287 -0.023 0.000 0.929 122 K CB -0.381 32.079 32.500 -0.066 0.000 0.714 122 K HN 0.400 nan 8.250 nan 0.000 0.443 123 D N -0.362 120.058 120.400 0.034 0.000 2.117 123 D HA -0.185 4.456 4.640 0.001 0.000 0.197 123 D C 1.766 178.117 176.300 0.086 0.000 0.987 123 D CA 1.024 55.052 54.000 0.047 0.000 0.829 123 D CB -0.484 40.346 40.800 0.050 0.000 0.961 123 D HN 0.332 nan 8.370 nan 0.000 0.460 124 Y N 1.388 121.696 120.300 0.013 0.000 2.151 124 Y HA -0.177 4.374 4.550 0.001 0.000 0.284 124 Y C 2.013 177.940 175.900 0.045 0.000 1.166 124 Y CA 1.383 59.503 58.100 0.032 0.000 1.163 124 Y CB -0.372 38.114 38.460 0.043 0.000 0.974 124 Y HN -0.071 nan 8.280 nan 0.000 0.511 125 L N -0.193 121.045 121.223 0.026 0.000 2.610 125 L HA -0.005 4.335 4.340 0.001 0.000 0.232 125 L C 2.581 179.492 176.870 0.067 0.000 1.149 125 L CA 0.467 55.303 54.840 -0.006 0.000 0.872 125 L CB -0.749 41.363 42.059 0.089 0.000 0.992 125 L HN 0.316 nan 8.230 nan 0.000 0.447 126 A N 0.503 123.322 122.820 -0.002 0.000 1.883 126 A HA -0.229 4.091 4.320 0.001 0.000 0.217 126 A C 2.251 179.877 177.584 0.070 0.000 1.186 126 A CA 2.414 54.470 52.037 0.030 0.000 0.624 126 A CB -0.772 18.230 19.000 0.002 0.000 0.822 126 A HN 0.466 nan 8.150 nan 0.000 0.444 127 T N -3.637 110.911 114.554 -0.009 0.000 3.145 127 T HA 0.356 4.707 4.350 0.001 0.000 0.255 127 T C 0.494 175.146 174.700 -0.080 0.000 1.039 127 T CA -0.326 61.752 62.100 -0.035 0.000 0.928 127 T CB -0.124 68.712 68.868 -0.054 0.000 1.029 127 T HN 0.365 nan 8.240 nan 0.000 0.554 128 R N 1.696 122.149 120.500 -0.080 0.000 2.748 128 R HA 0.276 4.617 4.340 0.001 0.000 0.283 128 R C -2.199 174.004 176.300 -0.161 0.000 1.507 128 R CA -1.705 54.316 56.100 -0.131 0.000 1.666 128 R CB 0.982 31.144 30.300 -0.230 0.000 1.237 128 R HN 0.162 nan 8.270 nan 0.000 0.633 129 P HA -0.098 nan 4.420 nan 0.000 0.225 129 P C 0.002 177.038 177.300 -0.439 0.000 1.148 129 P CA 1.124 63.735 63.100 -0.815 0.000 0.779 129 P CB 0.282 31.662 31.700 -0.533 0.000 0.780 130 N N -0.955 117.629 118.700 -0.193 0.000 2.214 130 N HA 0.089 4.830 4.740 0.001 0.000 0.214 130 N C 0.242 175.746 175.510 -0.011 0.000 1.132 130 N CA -0.079 52.922 53.050 -0.082 0.000 0.856 130 N CB 0.424 38.876 38.487 -0.058 0.000 1.020 130 N HN 0.220 nan 8.380 nan 0.000 0.509 131 E N 0.331 120.541 120.200 0.018 0.000 2.232 131 E HA 0.412 4.763 4.350 0.001 0.000 0.264 131 E C -0.437 176.241 176.600 0.129 0.000 0.973 131 E CA -0.565 55.887 56.400 0.087 0.000 0.849 131 E CB 1.613 31.385 29.700 0.121 0.000 1.198 131 E HN -0.027 nan 8.360 nan 0.000 0.407 132 K N 0.338 120.819 120.400 0.134 0.000 2.400 132 K HA 0.608 4.929 4.320 0.001 0.000 0.246 132 K C -1.367 175.307 176.600 0.122 0.000 0.995 132 K CA -0.865 55.492 56.287 0.117 0.000 0.840 132 K CB 2.326 34.871 32.500 0.074 0.000 1.293 132 K HN 0.145 nan 8.250 nan 0.000 0.445 133 V N 2.246 122.206 119.914 0.077 0.000 2.588 133 V HA 0.296 4.417 4.120 0.001 0.000 0.304 133 V C -1.121 174.956 176.094 -0.027 0.000 1.042 133 V CA -0.953 61.359 62.300 0.020 0.000 0.877 133 V CB 1.720 33.546 31.823 0.004 0.000 0.996 133 V HN 0.503 nan 8.190 nan 0.000 0.425 134 L N 6.412 127.601 121.223 -0.055 0.000 2.257 134 L HA 0.632 4.972 4.340 0.001 0.000 0.290 134 L C -0.440 176.353 176.870 -0.127 0.000 1.044 134 L CA 0.196 54.990 54.840 -0.075 0.000 0.810 134 L CB 1.409 43.430 42.059 -0.063 0.000 1.193 134 L HN 0.455 nan 8.230 nan 0.000 0.425 135 V N 7.162 126.996 119.914 -0.134 0.000 2.384 135 V HA 0.487 4.607 4.120 0.001 0.000 0.287 135 V C -0.051 175.956 176.094 -0.145 0.000 1.020 135 V CA -0.413 61.782 62.300 -0.175 0.000 0.850 135 V CB 1.624 33.321 31.823 -0.209 0.000 0.987 135 V HN 0.583 nan 8.190 nan 0.000 0.436 136 I N 4.185 124.673 120.570 -0.136 0.000 2.418 136 I HA 0.665 4.836 4.170 0.001 0.000 0.287 136 I C 0.316 176.392 176.117 -0.068 0.000 1.008 136 I CA -0.466 60.781 61.300 -0.087 0.000 1.104 136 I CB 1.870 39.823 38.000 -0.079 0.000 1.264 136 I HN 0.661 nan 8.210 nan 0.000 0.438 137 A N 4.237 127.038 122.820 -0.031 0.000 2.289 137 A HA 0.751 5.072 4.320 0.001 0.000 0.298 137 A C -0.156 177.469 177.584 0.068 0.000 1.208 137 A CA -0.301 51.748 52.037 0.020 0.000 0.845 137 A CB 0.952 19.984 19.000 0.054 0.000 1.125 137 A HN 0.608 nan 8.150 nan 0.000 0.517 138 T N 2.002 116.605 114.554 0.081 0.000 3.237 138 T HA 0.539 4.889 4.350 0.001 0.000 0.319 138 T C -1.975 172.805 174.700 0.133 0.000 1.037 138 T CA -0.508 61.655 62.100 0.105 0.000 1.048 138 T CB 0.788 69.703 68.868 0.078 0.000 1.081 138 T HN 0.708 nan 8.240 nan 0.000 0.455 139 D N 1.904 122.390 120.400 0.142 0.000 2.623 139 D HA 0.454 5.095 4.640 0.001 0.000 0.241 139 D C -1.013 175.336 176.300 0.081 0.000 1.241 139 D CA -0.199 53.903 54.000 0.171 0.000 0.788 139 D CB 2.528 43.485 40.800 0.261 0.000 1.413 139 D HN 0.646 nan 8.370 nan 0.000 0.429 140 T N -1.218 113.376 114.554 0.066 0.000 2.847 140 T HA 0.712 5.063 4.350 0.001 0.000 0.291 140 T C -0.181 174.435 174.700 -0.139 0.000 0.998 140 T CA -0.859 61.197 62.100 -0.074 0.000 0.967 140 T CB 1.438 70.227 68.868 -0.132 0.000 0.954 140 T HN 0.373 nan 8.240 nan 0.000 0.441 141 A N 4.401 126.978 122.820 -0.405 0.000 2.376 141 A HA 0.579 4.899 4.320 0.001 0.000 0.298 141 A C 0.354 177.894 177.584 -0.074 0.000 1.271 141 A CA -0.693 51.013 52.037 -0.552 0.000 0.926 141 A CB -0.108 18.357 19.000 -0.893 0.000 1.141 141 A HN 0.825 nan 8.150 nan 0.000 0.539 142 R N 2.455 122.985 120.500 0.050 0.000 2.435 142 R HA 0.384 4.725 4.340 0.001 0.000 0.308 142 R C -0.983 175.483 176.300 0.276 0.000 0.975 142 R CA -0.281 55.993 56.100 0.291 0.000 0.867 142 R CB 1.003 31.468 30.300 0.275 0.000 1.171 142 R HN 0.797 nan 8.270 nan 0.000 0.470 143 Y N 0.916 121.371 120.300 0.259 0.000 2.507 143 Y HA 0.324 4.874 4.550 0.001 0.000 0.263 143 Y C 1.268 176.967 175.900 -0.336 0.000 1.093 143 Y CA 0.573 58.726 58.100 0.089 0.000 1.285 143 Y CB 1.349 39.846 38.460 0.062 0.000 1.115 143 Y HN 0.832 nan 8.280 nan 0.000 0.533 144 G N 0.208 108.785 108.800 -0.371 0.000 2.465 144 G HA2 -0.073 3.888 3.960 0.001 0.000 0.681 144 G HA3 -0.073 3.888 3.960 0.001 0.000 0.681 144 G C -1.201 173.283 174.900 -0.693 0.000 1.340 144 G CA -1.178 43.390 45.100 -0.886 0.000 0.884 144 G HN 0.026 nan 8.290 nan 0.000 0.650 145 L N 1.560 122.319 121.223 -0.773 0.000 2.534 145 L HA 0.111 4.451 4.340 0.001 0.000 0.271 145 L C 1.283 178.009 176.870 -0.240 0.000 1.178 145 L CA 0.870 55.421 54.840 -0.481 0.000 0.907 145 L CB 0.030 41.848 42.059 -0.402 0.000 1.164 145 L HN 0.920 nan 8.230 nan 0.000 0.482 146 N N -0.485 118.123 118.700 -0.154 0.000 2.878 146 N HA -0.191 4.550 4.740 0.001 0.000 0.247 146 N C 0.036 175.496 175.510 -0.084 0.000 1.021 146 N CA 0.990 53.988 53.050 -0.086 0.000 0.873 146 N CB -0.876 37.574 38.487 -0.062 0.000 1.128 146 N HN 0.795 nan 8.380 nan 0.000 0.571 147 S N -1.309 114.322 115.700 -0.114 0.000 2.614 147 S HA 0.524 4.995 4.470 0.001 0.000 0.265 147 S C 1.787 176.335 174.600 -0.087 0.000 1.303 147 S CA -0.286 57.865 58.200 -0.082 0.000 1.000 147 S CB 1.465 64.622 63.200 -0.072 0.000 0.935 147 S HN 0.293 nan 8.310 nan 0.000 0.551 148 G N 0.629 109.384 108.800 -0.076 0.000 2.440 148 G HA2 -0.014 3.946 3.960 0.001 0.000 0.218 148 G HA3 -0.014 3.946 3.960 0.001 0.000 0.218 148 G C 1.309 176.069 174.900 -0.234 0.000 1.154 148 G CA 0.516 45.547 45.100 -0.114 0.000 0.767 148 G HN 1.007 nan 8.290 nan 0.000 0.552 149 G N 0.145 108.747 108.800 -0.329 0.000 2.509 149 G HA2 -0.093 3.867 3.960 0.001 0.000 0.218 149 G HA3 -0.093 3.867 3.960 0.001 0.000 0.218 149 G C 1.354 175.920 174.900 -0.558 0.000 1.124 149 G CA 0.993 45.605 45.100 -0.813 0.000 0.776 149 G HN 0.548 nan 8.290 nan 0.000 0.547 150 E N 0.980 121.030 120.200 -0.250 0.000 2.108 150 E HA -0.201 4.150 4.350 0.001 0.000 0.203 150 E C -0.187 176.263 176.600 -0.249 0.000 1.022 150 E CA 1.642 57.949 56.400 -0.155 0.000 0.823 150 E CB -0.387 29.233 29.700 -0.132 0.000 0.744 150 E HN 0.360 nan 8.360 nan 0.000 0.456 151 P HA -0.114 nan 4.420 nan 0.000 0.223 151 P C 0.876 177.906 177.300 -0.449 0.000 1.144 151 P CA 1.825 64.523 63.100 -0.672 0.000 0.783 151 P CB -0.100 30.912 31.700 -1.148 0.000 0.771 152 T N -5.836 108.530 114.554 -0.314 0.000 3.105 152 T HA 0.166 4.516 4.350 0.001 0.000 0.253 152 T C 0.700 175.418 174.700 0.030 0.000 1.047 152 T CA -0.333 61.681 62.100 -0.142 0.000 0.944 152 T CB -0.548 68.262 68.868 -0.095 0.000 1.016 152 T HN 0.075 nan 8.240 nan 0.000 0.544 153 Q N 0.653 120.488 119.800 0.059 0.000 2.479 153 Q HA 0.514 4.855 4.340 0.001 0.000 0.267 153 Q C 0.371 176.379 176.000 0.013 0.000 1.071 153 Q CA 0.513 56.393 55.803 0.128 0.000 0.935 153 Q CB 0.485 29.330 28.738 0.178 0.000 1.295 153 Q HN 0.662 nan 8.270 nan 0.000 0.476 154 G N -0.987 107.797 108.800 -0.026 0.000 2.451 154 G HA2 0.605 4.565 3.960 0.001 0.000 0.292 154 G HA3 0.605 4.565 3.960 0.001 0.000 0.292 154 G C -2.092 172.755 174.900 -0.088 0.000 1.427 154 G CA -0.145 44.923 45.100 -0.053 0.000 0.792 154 G HN 0.694 nan 8.290 nan 0.000 0.498 155 A N -1.104 121.681 122.820 -0.058 0.000 2.540 155 A HA 1.101 5.421 4.320 0.001 0.000 0.297 155 A C -0.016 177.576 177.584 0.013 0.000 1.056 155 A CA 0.452 52.462 52.037 -0.045 0.000 0.700 155 A CB 1.601 20.560 19.000 -0.068 0.000 1.280 155 A HN 2.593 nan 8.150 nan 0.000 0.398 156 G N -0.730 108.107 108.800 0.060 0.000 2.320 156 G HA2 0.842 4.803 3.960 0.001 0.000 0.296 156 G HA3 0.842 4.803 3.960 0.001 0.000 0.296 156 G C -0.978 174.021 174.900 0.165 0.000 1.306 156 G CA 0.372 45.548 45.100 0.127 0.000 0.836 156 G HN 2.255 nan 8.290 nan 0.000 0.517 157 A N -1.302 121.653 122.820 0.225 0.000 2.539 157 A HA 0.896 5.217 4.320 0.001 0.000 0.296 157 A C -1.332 176.389 177.584 0.229 0.000 1.073 157 A CA -0.590 51.563 52.037 0.195 0.000 0.700 157 A CB 2.025 21.124 19.000 0.164 0.000 1.296 157 A HN 1.694 nan 8.150 nan 0.000 0.405 158 V N 0.402 120.418 119.914 0.170 0.000 2.656 158 V HA 0.805 4.925 4.120 0.001 0.000 0.307 158 V C 0.168 176.316 176.094 0.090 0.000 1.051 158 V CA -0.126 62.282 62.300 0.179 0.000 0.893 158 V CB 1.643 33.577 31.823 0.186 0.000 0.999 158 V HN 1.546 nan 8.190 nan 0.000 0.426 159 A N 5.611 128.485 122.820 0.091 0.000 2.386 159 A HA 0.992 5.312 4.320 0.001 0.000 0.311 159 A C -0.852 176.743 177.584 0.018 0.000 1.068 159 A CA -0.623 51.429 52.037 0.026 0.000 0.743 159 A CB 1.663 20.678 19.000 0.025 0.000 1.258 159 A HN 0.799 nan 8.150 nan 0.000 0.429 160 M N 2.211 121.790 119.600 -0.034 0.000 2.267 160 M HA 0.352 4.833 4.480 0.001 0.000 0.289 160 M C -1.421 174.855 176.300 -0.040 0.000 1.043 160 M CA -0.539 54.738 55.300 -0.039 0.000 0.928 160 M CB 2.391 34.923 32.600 -0.114 0.000 1.613 160 M HN 0.354 nan 8.290 nan 0.000 0.450 161 V N 5.046 124.954 119.914 -0.010 0.000 2.350 161 V HA 0.420 4.540 4.120 0.001 0.000 0.276 161 V C -0.120 175.970 176.094 -0.007 0.000 1.028 161 V CA -0.690 61.606 62.300 -0.006 0.000 0.860 161 V CB 1.219 33.050 31.823 0.014 0.000 0.990 161 V HN 0.590 nan 8.190 nan 0.000 0.453 162 I N 4.439 125.000 120.570 -0.015 0.000 2.365 162 I HA 0.816 4.986 4.170 0.001 0.000 0.291 162 I C 0.420 176.548 176.117 0.018 0.000 1.004 162 I CA 0.005 61.297 61.300 -0.013 0.000 1.311 162 I CB 0.994 38.976 38.000 -0.030 0.000 1.401 162 I HN 0.739 nan 8.210 nan 0.000 0.491 163 A N 5.715 128.541 122.820 0.009 0.000 2.599 163 A HA 0.513 4.834 4.320 0.001 0.000 0.290 163 A C -0.626 176.965 177.584 0.012 0.000 1.101 163 A CA -0.686 51.383 52.037 0.053 0.000 0.674 163 A CB 1.113 20.152 19.000 0.065 0.000 1.277 163 A HN 0.719 nan 8.150 nan 0.000 0.419 164 H N 0.878 119.951 119.070 0.005 0.000 2.757 164 H HA 0.096 4.652 4.556 0.001 0.000 0.370 164 H C 0.414 175.741 175.328 -0.001 0.000 1.172 164 H CA 1.546 57.595 56.048 0.001 0.000 1.426 164 H CB 0.545 30.306 29.762 -0.002 0.000 1.438 164 H HN 0.846 nan 8.280 nan 0.000 0.612 165 N N 1.175 119.930 118.700 0.091 0.000 2.705 165 N HA -0.124 4.616 4.740 0.001 0.000 0.255 165 N C -2.543 172.977 175.510 0.016 0.000 1.008 165 N CA -0.110 52.972 53.050 0.052 0.000 0.742 165 N CB -0.810 37.715 38.487 0.063 0.000 0.906 165 N HN 0.417 nan 8.380 nan 0.000 0.541 166 P HA 0.084 nan 4.420 nan 0.000 0.268 166 P C 0.497 177.771 177.300 -0.043 0.000 1.204 166 P CA -0.119 62.970 63.100 -0.019 0.000 0.768 166 P CB 0.880 32.573 31.700 -0.012 0.000 0.842 167 S N 1.858 117.489 115.700 -0.115 0.000 2.423 167 S HA -0.059 4.412 4.470 0.001 0.000 0.231 167 S C 1.685 176.255 174.600 -0.049 0.000 1.014 167 S CA 0.955 59.007 58.200 -0.246 0.000 0.965 167 S CB -0.406 62.372 63.200 -0.703 0.000 0.785 167 S HN 0.472 nan 8.310 nan 0.000 0.495 168 I N -0.794 119.794 120.570 0.030 0.000 3.341 168 I HA 0.268 4.439 4.170 0.001 0.000 0.243 168 I C -0.258 175.887 176.117 0.046 0.000 1.094 168 I CA 0.423 61.800 61.300 0.129 0.000 1.507 168 I CB 0.306 38.399 38.000 0.156 0.000 1.441 168 I HN 0.017 nan 8.210 nan 0.000 0.465 169 L N 0.817 122.055 121.223 0.025 0.000 2.410 169 L HA 0.614 4.954 4.340 0.001 0.000 0.270 169 L C -0.636 176.245 176.870 0.018 0.000 0.983 169 L CA -0.669 54.174 54.840 0.006 0.000 0.822 169 L CB 2.078 44.149 42.059 0.021 0.000 1.285 169 L HN 0.075 nan 8.230 nan 0.000 0.409 170 A N 4.333 127.164 122.820 0.019 0.000 2.320 170 A HA 0.626 4.946 4.320 0.001 0.000 0.287 170 A C -0.504 177.106 177.584 0.044 0.000 1.181 170 A CA -0.344 51.706 52.037 0.021 0.000 0.831 170 A CB 0.228 19.242 19.000 0.024 0.000 1.102 170 A HN 0.667 nan 8.150 nan 0.000 0.513 171 L N 3.820 125.059 121.223 0.028 0.000 2.281 171 L HA 0.169 4.509 4.340 0.001 0.000 0.285 171 L C 0.245 177.150 176.870 0.058 0.000 1.074 171 L CA -0.599 54.267 54.840 0.042 0.000 0.817 171 L CB 0.410 42.446 42.059 -0.038 0.000 1.168 171 L HN 0.700 nan 8.230 nan 0.000 0.434 172 N N 2.170 120.947 118.700 0.129 0.000 2.347 172 N HA 0.089 4.829 4.740 0.001 0.000 0.253 172 N C -0.149 175.434 175.510 0.121 0.000 1.274 172 N CA -0.235 52.897 53.050 0.136 0.000 0.941 172 N CB 0.615 39.222 38.487 0.199 0.000 1.200 172 N HN 0.484 nan 8.380 nan 0.000 0.514 173 E N 0.363 120.629 120.200 0.111 0.000 2.464 173 E HA 0.071 4.422 4.350 0.001 0.000 0.260 173 E C -0.614 176.061 176.600 0.124 0.000 1.318 173 E CA -0.111 56.343 56.400 0.090 0.000 1.571 173 E CB -0.096 29.636 29.700 0.054 0.000 1.525 173 E HN 0.458 nan 8.360 nan 0.000 0.449 174 D N -0.955 119.569 120.400 0.208 0.000 2.563 174 D HA 0.088 4.728 4.640 0.001 0.000 0.256 174 D C 0.270 176.821 176.300 0.418 0.000 1.400 174 D CA -0.461 53.703 54.000 0.274 0.000 0.800 174 D CB -0.207 40.783 40.800 0.317 0.000 1.145 174 D HN 0.128 nan 8.370 nan 0.000 0.501 175 A N 0.321 123.343 122.820 0.337 0.000 2.462 175 A HA 0.542 4.863 4.320 0.001 0.000 0.243 175 A C -0.064 177.717 177.584 0.328 0.000 1.076 175 A CA -0.249 52.014 52.037 0.377 0.000 0.773 175 A CB 0.863 20.004 19.000 0.234 0.000 1.010 175 A HN 0.501 nan 8.150 nan 0.000 0.493 176 V N 1.342 121.487 119.914 0.386 0.000 2.851 176 V HA 0.737 4.857 4.120 0.001 0.000 0.307 176 V C -0.105 176.183 176.094 0.324 0.000 1.129 176 V CA 0.197 62.675 62.300 0.297 0.000 0.932 176 V CB 1.707 33.684 31.823 0.258 0.000 1.024 176 V HN 1.742 nan 8.190 nan 0.000 0.426 177 A N 5.225 128.201 122.820 0.260 0.000 2.346 177 A HA 0.956 5.276 4.320 0.001 0.000 0.313 177 A C -1.748 175.994 177.584 0.262 0.000 1.140 177 A CA -0.637 51.555 52.037 0.259 0.000 0.826 177 A CB 1.743 20.860 19.000 0.194 0.000 1.332 177 A HN 1.636 nan 8.150 nan 0.000 0.457 178 Y N 0.143 120.485 120.300 0.071 0.000 2.330 178 Y HA 0.520 5.071 4.550 0.002 0.000 0.324 178 Y C -0.725 175.166 175.900 -0.014 0.000 1.093 178 Y CA -0.166 57.962 58.100 0.045 0.000 1.103 178 Y CB 1.805 40.319 38.460 0.090 0.000 1.183 178 Y HN 0.586 nan 8.280 nan 0.000 0.433 179 T N 6.384 120.559 114.554 -0.632 0.000 2.771 179 T HA 0.357 4.707 4.350 0.001 0.000 0.281 179 T C -1.154 173.108 174.700 -0.730 0.000 0.982 179 T CA -0.563 61.207 62.100 -0.550 0.000 0.978 179 T CB 0.971 69.645 68.868 -0.322 0.000 0.930 179 T HN 0.656 nan 8.240 nan 0.000 0.447 180 E N 2.687 122.586 120.200 -0.502 0.000 2.260 180 E HA 0.162 4.512 4.350 0.001 0.000 0.266 180 E C -1.461 175.031 176.600 -0.180 0.000 0.887 180 E CA -0.684 55.532 56.400 -0.306 0.000 0.777 180 E CB 1.174 30.786 29.700 -0.148 0.000 1.205 180 E HN 0.415 nan 8.360 nan 0.000 0.414 181 D N 3.901 124.204 120.400 -0.161 0.000 2.338 181 D HA 0.207 4.847 4.640 0.001 0.000 0.255 181 D C -1.317 174.876 176.300 -0.178 0.000 1.237 181 D CA 0.242 54.132 54.000 -0.184 0.000 0.883 181 D CB 1.011 41.731 40.800 -0.134 0.000 1.087 181 D HN 0.182 nan 8.370 nan 0.000 0.485 182 V N 5.126 124.869 119.914 -0.285 0.000 3.049 182 V HA 0.327 4.447 4.120 0.001 0.000 0.309 182 V C -1.351 174.429 176.094 -0.524 0.000 1.148 182 V CA -0.751 61.418 62.300 -0.218 0.000 0.990 182 V CB 2.048 33.857 31.823 -0.023 0.000 1.039 182 V HN 0.426 nan 8.190 nan 0.000 0.430 183 Y N 3.858 124.074 120.300 -0.141 0.000 2.783 183 Y HA 0.264 4.814 4.550 0.000 0.000 0.382 183 Y C 1.142 177.071 175.900 0.048 0.000 1.076 183 Y CA -0.453 57.448 58.100 -0.330 0.000 1.530 183 Y CB 0.333 38.338 38.460 -0.758 0.000 1.546 183 Y HN 0.868 nan 8.280 nan 0.000 0.537 184 D N 0.089 120.643 120.400 0.257 0.000 2.213 184 D HA -0.057 4.584 4.640 0.001 0.000 0.205 184 D C 0.150 176.831 176.300 0.634 0.000 0.961 184 D CA 0.633 54.883 54.000 0.416 0.000 0.853 184 D CB 0.306 41.324 40.800 0.363 0.000 0.967 184 D HN 0.268 nan 8.370 nan 0.000 0.496 185 F N -0.353 119.904 119.950 0.512 0.000 2.654 185 F HA 0.467 4.995 4.527 0.001 0.000 0.314 185 F C -2.137 174.019 175.800 0.593 0.000 1.116 185 F CA -1.123 57.182 58.000 0.507 0.000 1.017 185 F CB 1.084 40.286 39.000 0.337 0.000 1.285 185 F HN 0.042 nan 8.300 nan 0.000 0.448 186 W N 4.885 126.083 121.300 -0.170 0.000 2.982 186 W HA 0.660 5.321 4.660 0.000 0.000 0.344 186 W C -2.174 174.142 176.519 -0.339 0.000 1.215 186 W CA -1.248 56.033 57.345 -0.107 0.000 1.182 186 W CB 1.146 30.669 29.460 0.105 0.000 1.437 186 W HN 0.744 nan 8.180 nan 0.000 0.570 187 R N 2.379 122.790 120.500 -0.149 0.000 2.855 187 R HA 0.370 4.710 4.340 0.001 0.000 0.261 187 R C -2.766 173.469 176.300 -0.108 0.000 1.826 187 R CA -1.249 54.693 56.100 -0.263 0.000 1.435 187 R CB 0.833 31.033 30.300 -0.166 0.000 1.383 187 R HN 0.221 nan 8.270 nan 0.000 0.583 188 P HA 0.004 nan 4.420 nan 0.000 0.267 188 P C -0.432 176.931 177.300 0.105 0.000 1.200 188 P CA 0.080 63.178 63.100 -0.003 0.000 0.772 188 P CB 0.657 32.316 31.700 -0.069 0.000 0.855 189 T N -0.385 114.235 114.554 0.109 0.000 2.934 189 T HA 0.330 4.680 4.350 0.001 0.000 0.306 189 T C 1.300 176.076 174.700 0.126 0.000 1.042 189 T CA 0.299 62.457 62.100 0.097 0.000 1.145 189 T CB 0.254 69.165 68.868 0.071 0.000 0.982 189 T HN 0.855 nan 8.240 nan 0.000 0.544 190 G N 1.880 110.725 108.800 0.074 0.000 2.349 190 G HA2 -0.205 3.755 3.960 0.001 0.000 0.213 190 G HA3 -0.205 3.755 3.960 0.001 0.000 0.213 190 G C -0.102 174.756 174.900 -0.071 0.000 1.044 190 G CA -0.229 44.877 45.100 0.010 0.000 0.633 190 G HN 0.993 nan 8.290 nan 0.000 0.506 191 H N 2.003 121.027 119.070 -0.076 0.000 2.767 191 H HA 0.503 5.059 4.556 0.001 0.000 0.316 191 H C 1.591 176.817 175.328 -0.171 0.000 1.059 191 H CA 0.768 56.743 56.048 -0.121 0.000 1.461 191 H CB 1.179 30.861 29.762 -0.133 0.000 1.475 191 H HN 0.467 nan 8.280 nan 0.000 0.531 192 K N 2.557 122.818 120.400 -0.232 0.000 2.243 192 K HA 0.019 4.339 4.320 0.001 0.000 0.201 192 K C -0.423 175.886 176.600 -0.485 0.000 1.051 192 K CA 0.771 56.803 56.287 -0.425 0.000 0.970 192 K CB 0.430 32.513 32.500 -0.695 0.000 0.755 192 K HN 0.354 nan 8.250 nan 0.000 0.465 193 Y N 1.174 121.516 120.300 0.070 0.000 2.468 193 Y HA 0.356 4.906 4.550 0.001 0.000 0.342 193 Y C -2.487 173.359 175.900 -0.089 0.000 1.021 193 Y CA -3.928 54.188 58.100 0.028 0.000 1.079 193 Y CB 0.459 38.973 38.460 0.089 0.000 1.226 193 Y HN -0.173 nan 8.280 nan 0.000 0.460 194 P HA 0.048 nan 4.420 nan 0.000 0.265 194 P C -0.709 176.369 177.300 -0.371 0.000 1.193 194 P CA 0.147 62.966 63.100 -0.469 0.000 0.765 194 P CB 0.521 31.745 31.700 -0.793 0.000 0.823 195 L N 3.389 124.215 121.223 -0.662 0.000 2.319 195 L HA 0.340 4.681 4.340 0.001 0.000 0.280 195 L C -0.058 176.503 176.870 -0.514 0.000 1.099 195 L CA -0.270 54.139 54.840 -0.718 0.000 0.828 195 L CB 0.655 41.865 42.059 -1.414 0.000 1.150 195 L HN 0.102 nan 8.230 nan 0.000 0.442 196 V N 1.815 121.651 119.914 -0.131 0.000 2.789 196 V HA 0.331 4.451 4.120 0.001 0.000 0.311 196 V C -0.776 175.444 176.094 0.210 0.000 1.073 196 V CA -0.715 61.692 62.300 0.178 0.000 0.921 196 V CB 2.308 34.312 31.823 0.302 0.000 1.009 196 V HN 0.597 nan 8.190 nan 0.000 0.426 197 D N 2.558 123.150 120.400 0.319 0.000 2.462 197 D HA 0.353 4.994 4.640 0.001 0.000 0.249 197 D C 1.186 177.621 176.300 0.226 0.000 1.117 197 D CA 0.293 54.448 54.000 0.259 0.000 0.900 197 D CB 1.680 42.664 40.800 0.306 0.000 1.039 197 D HN 0.631 nan 8.370 nan 0.000 0.516 198 G N 2.935 111.832 108.800 0.162 0.000 2.599 198 G HA2 -0.347 3.614 3.960 0.001 0.000 0.219 198 G HA3 -0.347 3.614 3.960 0.001 0.000 0.219 198 G C 1.386 176.365 174.900 0.131 0.000 1.193 198 G CA 1.369 46.544 45.100 0.125 0.000 0.778 198 G HN 0.570 nan 8.290 nan 0.000 0.589 199 A N 0.186 123.072 122.820 0.109 0.000 1.898 199 A HA 0.133 4.453 4.320 0.001 0.000 0.216 199 A C 2.425 180.084 177.584 0.125 0.000 1.181 199 A CA 1.398 53.496 52.037 0.100 0.000 0.620 199 A CB -0.494 18.551 19.000 0.076 0.000 0.819 199 A HN 0.374 nan 8.150 nan 0.000 0.442 200 L N 0.530 121.843 121.223 0.149 0.000 2.081 200 L HA -0.224 4.117 4.340 0.001 0.000 0.212 200 L C 2.908 179.894 176.870 0.193 0.000 1.080 200 L CA 2.166 57.106 54.840 0.166 0.000 0.754 200 L CB -0.285 41.889 42.059 0.193 0.000 0.893 200 L HN 0.665 nan 8.230 nan 0.000 0.433 201 S N -1.072 114.763 115.700 0.225 0.000 2.414 201 S HA -0.157 4.313 4.470 0.001 0.000 0.227 201 S C 1.839 176.566 174.600 0.211 0.000 1.022 201 S CA 0.581 58.943 58.200 0.270 0.000 0.958 201 S CB -0.027 63.371 63.200 0.330 0.000 0.797 201 S HN 0.371 nan 8.310 nan 0.000 0.493 202 K N 1.675 122.171 120.400 0.160 0.000 2.009 202 K HA -0.070 4.251 4.320 0.001 0.000 0.210 202 K C 1.942 178.610 176.600 0.113 0.000 1.049 202 K CA 1.786 58.135 56.287 0.104 0.000 0.929 202 K CB -0.330 32.223 32.500 0.090 0.000 0.714 202 K HN 0.349 nan 8.250 nan 0.000 0.440 203 D N 0.618 121.087 120.400 0.115 0.000 2.104 203 D HA -0.174 4.467 4.640 0.001 0.000 0.194 203 D C 1.927 178.303 176.300 0.126 0.000 0.994 203 D CA 1.630 55.694 54.000 0.108 0.000 0.830 203 D CB -0.250 40.609 40.800 0.099 0.000 0.959 203 D HN 0.264 nan 8.370 nan 0.000 0.452 204 A N 0.100 123.017 122.820 0.162 0.000 1.930 204 A HA -0.199 4.122 4.320 0.001 0.000 0.217 204 A C 2.155 179.811 177.584 0.120 0.000 1.175 204 A CA 1.135 53.290 52.037 0.197 0.000 0.627 204 A CB -0.949 18.217 19.000 0.277 0.000 0.815 204 A HN 0.334 nan 8.150 nan 0.000 0.443 205 Y N 0.272 120.467 120.300 -0.175 0.000 2.089 205 Y HA -0.200 4.350 4.550 0.001 0.000 0.282 205 Y C 2.066 177.875 175.900 -0.152 0.000 1.139 205 Y CA 2.099 59.862 58.100 -0.562 0.000 1.123 205 Y CB -0.232 37.962 38.460 -0.444 0.000 0.980 205 Y HN 0.245 nan 8.280 nan 0.000 0.493 206 I N 0.024 120.671 120.570 0.128 0.000 2.315 206 I HA -0.275 3.896 4.170 0.001 0.000 0.248 206 I C 2.737 178.892 176.117 0.064 0.000 1.117 206 I CA 1.369 62.739 61.300 0.117 0.000 1.404 206 I CB -0.370 37.691 38.000 0.103 0.000 1.071 206 I HN 0.235 nan 8.210 nan 0.000 0.419 207 R N 0.267 120.805 120.500 0.064 0.000 2.066 207 R HA -0.176 4.165 4.340 0.001 0.000 0.232 207 R C 2.496 178.812 176.300 0.028 0.000 1.131 207 R CA 1.821 57.949 56.100 0.048 0.000 0.955 207 R CB -0.293 30.065 30.300 0.096 0.000 0.851 207 R HN 0.175 nan 8.270 nan 0.000 0.432 208 S N 0.018 115.816 115.700 0.163 0.000 2.365 208 S HA -0.228 4.242 4.470 0.001 0.000 0.225 208 S C 1.726 176.384 174.600 0.096 0.000 1.039 208 S CA 1.643 60.047 58.200 0.339 0.000 1.033 208 S CB -0.505 63.087 63.200 0.654 0.000 0.887 208 S HN 0.491 nan 8.310 nan 0.000 0.447 209 F N 1.758 121.452 119.950 -0.426 0.000 2.095 209 F HA -0.146 4.381 4.527 0.001 0.000 0.298 209 F C 2.507 178.011 175.800 -0.494 0.000 1.104 209 F CA 2.066 59.378 58.000 -1.146 0.000 1.232 209 F CB -0.471 37.818 39.000 -1.184 0.000 0.987 209 F HN 0.299 nan 8.300 nan 0.000 0.475 210 Q N -0.342 119.196 119.800 -0.438 0.000 2.084 210 Q HA -0.233 4.107 4.340 0.001 0.000 0.202 210 Q C 2.234 178.007 176.000 -0.379 0.000 0.978 210 Q CA 1.488 57.062 55.803 -0.382 0.000 0.844 210 Q CB -0.279 28.364 28.738 -0.157 0.000 0.898 210 Q HN 0.439 nan 8.270 nan 0.000 0.426 211 Q N 0.025 119.575 119.800 -0.416 0.000 2.084 211 Q HA -0.083 4.258 4.340 0.001 0.000 0.202 211 Q C 2.192 177.935 176.000 -0.427 0.000 0.978 211 Q CA 1.435 56.897 55.803 -0.569 0.000 0.844 211 Q CB -0.254 27.729 28.738 -1.258 0.000 0.898 211 Q HN 0.250 nan 8.270 nan 0.000 0.426 212 S N 0.349 115.878 115.700 -0.285 0.000 2.371 212 S HA -0.099 4.371 4.470 0.001 0.000 0.224 212 S C 1.377 175.887 174.600 -0.150 0.000 1.029 212 S CA 0.752 58.933 58.200 -0.031 0.000 0.978 212 S CB -0.405 62.969 63.200 0.291 0.000 0.833 212 S HN 0.589 nan 8.310 nan 0.000 0.466 213 W N 3.177 124.103 121.300 -0.624 0.000 2.354 213 W HA -0.189 4.472 4.660 0.001 0.000 0.315 213 W C 1.440 177.673 176.519 -0.477 0.000 1.206 213 W CA 1.315 58.133 57.345 -0.879 0.000 1.290 213 W CB -0.611 28.063 29.460 -1.310 0.000 1.152 213 W HN 0.253 nan 8.180 nan 0.000 0.489 214 N N 1.114 119.382 118.700 -0.719 0.000 2.061 214 N HA -0.260 4.481 4.740 0.001 0.000 0.193 214 N C 1.498 176.707 175.510 -0.503 0.000 1.030 214 N CA 2.348 55.014 53.050 -0.641 0.000 0.856 214 N CB -0.914 37.359 38.487 -0.357 0.000 1.023 214 N HN 0.275 nan 8.380 nan 0.000 0.424 215 E N 0.016 120.015 120.200 -0.336 0.000 2.072 215 E HA -0.147 4.203 4.350 0.001 0.000 0.191 215 E C 1.925 178.411 176.600 -0.190 0.000 0.985 215 E CA 0.798 57.075 56.400 -0.206 0.000 0.801 215 E CB -0.488 29.157 29.700 -0.092 0.000 0.750 215 E HN 0.458 nan 8.360 nan 0.000 0.452 216 Y N 0.583 120.704 120.300 -0.298 0.000 2.040 216 Y HA -0.331 4.219 4.550 0.001 0.000 0.275 216 Y C 2.149 177.815 175.900 -0.390 0.000 1.171 216 Y CA 2.604 60.560 58.100 -0.240 0.000 1.123 216 Y CB -0.861 37.502 38.460 -0.162 0.000 0.963 216 Y HN 0.120 nan 8.280 nan 0.000 0.493 217 A N 0.195 122.615 122.820 -0.667 0.000 1.892 217 A HA -0.321 4.000 4.320 0.001 0.000 0.218 217 A C 2.258 179.593 177.584 -0.415 0.000 1.188 217 A CA 2.352 53.986 52.037 -0.670 0.000 0.631 217 A CB -0.986 17.454 19.000 -0.933 0.000 0.822 217 A HN 0.602 nan 8.150 nan 0.000 0.447 218 K N -0.541 119.643 120.400 -0.361 0.000 1.991 218 K HA -0.185 4.135 4.320 0.001 0.000 0.212 218 K C 2.319 178.792 176.600 -0.212 0.000 1.049 218 K CA 1.818 57.960 56.287 -0.240 0.000 0.932 218 K CB -0.249 32.128 32.500 -0.204 0.000 0.717 218 K HN 0.436 nan 8.250 nan 0.000 0.441 219 R N -0.260 120.106 120.500 -0.222 0.000 2.091 219 R HA -0.105 4.235 4.340 0.001 0.000 0.238 219 R C 2.206 178.373 176.300 -0.223 0.000 1.136 219 R CA 1.507 57.495 56.100 -0.187 0.000 0.959 219 R CB -0.115 30.090 30.300 -0.159 0.000 0.856 219 R HN 0.362 nan 8.270 nan 0.000 0.437 220 Q N -0.695 118.894 119.800 -0.352 0.000 2.360 220 Q HA 0.106 4.447 4.340 0.001 0.000 0.202 220 Q C 0.619 176.486 176.000 -0.222 0.000 0.915 220 Q CA 0.599 56.203 55.803 -0.332 0.000 0.943 220 Q CB 1.002 29.392 28.738 -0.581 0.000 1.064 220 Q HN 0.512 nan 8.270 nan 0.000 0.511 221 G N 2.309 110.987 108.800 -0.203 0.000 2.371 221 G HA2 -0.288 3.672 3.960 0.001 0.000 0.299 221 G HA3 -0.288 3.672 3.960 0.001 0.000 0.299 221 G C -0.237 174.596 174.900 -0.111 0.000 1.014 221 G CA 0.612 45.629 45.100 -0.139 0.000 1.097 221 G HN 0.179 nan 8.290 nan 0.000 0.512 222 K N -0.600 119.727 120.400 -0.121 0.000 2.400 222 K HA 0.787 5.107 4.320 0.001 0.000 0.246 222 K C 0.145 176.808 176.600 0.105 0.000 0.995 222 K CA -0.238 56.049 56.287 -0.001 0.000 0.840 222 K CB 2.150 34.697 32.500 0.079 0.000 1.293 222 K HN 0.522 nan 8.250 nan 0.000 0.445 223 S N -0.320 115.517 115.700 0.229 0.000 2.704 223 S HA 0.369 4.840 4.470 0.001 0.000 0.296 223 S C 0.999 175.905 174.600 0.509 0.000 1.138 223 S CA -0.897 57.544 58.200 0.401 0.000 0.875 223 S CB 0.626 63.955 63.200 0.215 0.000 1.151 223 S HN 0.551 nan 8.310 nan 0.000 0.500 224 L N 0.860 122.348 121.223 0.442 0.000 2.079 224 L HA -0.064 4.276 4.340 0.001 0.000 0.210 224 L C 3.040 180.058 176.870 0.247 0.000 1.081 224 L CA 1.685 56.693 54.840 0.280 0.000 0.752 224 L CB -1.037 41.041 42.059 0.032 0.000 0.896 224 L HN 0.952 nan 8.230 nan 0.000 0.433 225 A N -0.158 122.757 122.820 0.157 0.000 2.093 225 A HA -0.267 4.053 4.320 0.001 0.000 0.222 225 A C 1.814 179.430 177.584 0.053 0.000 1.162 225 A CA 2.124 54.218 52.037 0.094 0.000 0.655 225 A CB -0.541 18.498 19.000 0.065 0.000 0.805 225 A HN 0.429 nan 8.150 nan 0.000 0.461 226 D N -1.511 118.890 120.400 0.003 0.000 2.317 226 D HA 0.056 4.697 4.640 0.001 0.000 0.211 226 D C -0.244 175.901 176.300 -0.258 0.000 0.966 226 D CA 0.520 54.408 54.000 -0.187 0.000 0.876 226 D CB -0.094 40.497 40.800 -0.348 0.000 0.927 226 D HN 0.501 nan 8.370 nan 0.000 0.519 227 F N 0.139 120.151 119.950 0.105 0.000 2.404 227 F HA 0.370 4.897 4.527 0.001 0.000 0.354 227 F C 1.442 177.267 175.800 0.041 0.000 1.122 227 F CA -0.933 57.115 58.000 0.080 0.000 1.080 227 F CB 1.680 40.729 39.000 0.081 0.000 1.131 227 F HN -0.205 nan 8.300 nan 0.000 0.471 228 A N 2.421 125.362 122.820 0.201 0.000 1.948 228 A HA -0.059 4.262 4.320 0.001 0.000 0.220 228 A C 1.047 178.694 177.584 0.104 0.000 1.177 228 A CA 1.863 53.970 52.037 0.117 0.000 0.636 228 A CB -0.224 18.825 19.000 0.082 0.000 0.815 228 A HN 0.585 nan 8.150 nan 0.000 0.449 229 S N -2.722 113.044 115.700 0.110 0.000 2.567 229 S HA 0.590 5.060 4.470 0.001 0.000 0.270 229 S C -1.535 173.049 174.600 -0.027 0.000 1.152 229 S CA -0.761 57.467 58.200 0.047 0.000 0.835 229 S CB 0.577 63.784 63.200 0.012 0.000 1.115 229 S HN 0.296 nan 8.310 nan 0.000 0.459 230 L N 1.857 123.039 121.223 -0.068 0.000 2.334 230 L HA 0.714 5.055 4.340 0.001 0.000 0.273 230 L C -0.582 176.143 176.870 -0.242 0.000 1.013 230 L CA -0.825 53.858 54.840 -0.263 0.000 0.816 230 L CB 1.770 43.640 42.059 -0.314 0.000 1.278 230 L HN 0.795 nan 8.230 nan 0.000 0.431 231 C N 2.460 121.481 119.300 -0.465 0.000 2.482 231 C HA 0.715 5.176 4.460 0.001 0.000 0.317 231 C C -0.687 174.053 174.990 -0.416 0.000 1.197 231 C CA -0.554 58.284 59.018 -0.300 0.000 1.432 231 C CB 0.672 28.238 27.740 -0.289 0.000 2.062 231 C HN 0.609 nan 8.230 nan 0.000 0.471 232 F N 2.720 122.630 119.950 -0.066 0.000 2.561 232 F HA 0.392 4.919 4.527 0.001 0.000 0.321 232 F C 0.308 176.126 175.800 0.031 0.000 1.065 232 F CA -0.686 57.343 58.000 0.048 0.000 0.934 232 F CB 0.803 39.890 39.000 0.144 0.000 1.215 232 F HN 0.702 nan 8.300 nan 0.000 0.471 233 H N 1.563 120.765 119.070 0.221 0.000 3.187 233 H HA 0.201 4.758 4.556 0.001 0.000 0.286 233 H C -0.887 174.555 175.328 0.190 0.000 0.944 233 H CA -0.089 56.064 56.048 0.175 0.000 1.429 233 H CB 0.217 30.133 29.762 0.256 0.000 1.483 233 H HN 0.296 nan 8.280 nan 0.000 0.555 234 V N 10.192 129.875 119.914 -0.385 0.000 2.270 234 V HA 0.129 4.249 4.120 0.001 0.000 0.263 234 V C -1.406 174.338 176.094 -0.583 0.000 1.066 234 V CA -0.979 61.060 62.300 -0.435 0.000 0.857 234 V CB 0.977 32.662 31.823 -0.229 0.000 1.099 234 V HN 0.840 nan 8.190 nan 0.000 0.476 235 P HA 0.026 nan 4.420 nan 0.000 0.221 235 P C 0.039 177.309 177.300 -0.050 0.000 1.155 235 P CA 1.014 63.945 63.100 -0.281 0.000 0.812 235 P CB 0.297 31.881 31.700 -0.193 0.000 0.801 236 F N -3.982 115.828 119.950 -0.232 0.000 2.654 236 F HA 0.482 5.009 4.527 0.001 0.000 0.308 236 F C 1.279 176.976 175.800 -0.171 0.000 1.108 236 F CA -0.746 57.140 58.000 -0.190 0.000 0.957 236 F CB -0.233 38.656 39.000 -0.185 0.000 1.309 236 F HN -0.360 nan 8.300 nan 0.000 0.446 237 T N -2.378 112.165 114.554 -0.018 0.000 2.788 237 T HA -0.156 4.195 4.350 0.001 0.000 0.268 237 T C 1.647 176.338 174.700 -0.014 0.000 1.044 237 T CA 1.723 63.811 62.100 -0.021 0.000 1.139 237 T CB -0.247 68.624 68.868 0.005 0.000 0.867 237 T HN 0.594 nan 8.240 nan 0.000 0.454 238 K N 0.763 121.176 120.400 0.022 0.000 2.152 238 K HA 0.051 4.372 4.320 0.001 0.000 0.206 238 K C 2.156 178.566 176.600 -0.316 0.000 1.048 238 K CA 1.307 57.579 56.287 -0.025 0.000 0.933 238 K CB -0.681 31.936 32.500 0.195 0.000 0.721 238 K HN 0.413 nan 8.250 nan 0.000 0.447 239 M N -0.754 118.378 119.600 -0.781 0.000 2.099 239 M HA 0.032 4.512 4.480 0.001 0.000 0.262 239 M C 1.875 177.696 176.300 -0.799 0.000 1.067 239 M CA 2.062 56.755 55.300 -1.011 0.000 1.124 239 M CB -0.833 30.729 32.600 -1.730 0.000 1.353 239 M HN 0.165 nan 8.290 nan 0.000 0.410 240 G N -0.661 107.718 108.800 -0.701 0.000 2.432 240 G HA2 -0.263 3.698 3.960 0.001 0.000 0.219 240 G HA3 -0.263 3.698 3.960 0.001 0.000 0.219 240 G C 1.595 175.704 174.900 -1.318 0.000 1.135 240 G CA 1.328 45.951 45.100 -0.795 0.000 0.767 240 G HN 0.458 nan 8.290 nan 0.000 0.550 241 K N 0.702 120.446 120.400 -1.093 0.000 2.103 241 K HA 0.099 4.420 4.320 0.001 0.000 0.204 241 K C 2.373 178.602 176.600 -0.619 0.000 1.052 241 K CA 1.074 56.764 56.287 -0.995 0.000 0.945 241 K CB -0.190 31.942 32.500 -0.614 0.000 0.722 241 K HN 0.221 nan 8.250 nan 0.000 0.443 242 K N -0.112 120.007 120.400 -0.469 0.000 2.026 242 K HA -0.063 4.258 4.320 0.001 0.000 0.208 242 K C 2.136 178.540 176.600 -0.327 0.000 1.048 242 K CA 1.291 57.389 56.287 -0.315 0.000 0.929 242 K CB -0.245 32.124 32.500 -0.219 0.000 0.713 242 K HN 0.224 nan 8.250 nan 0.000 0.439 243 A N 1.437 123.998 122.820 -0.432 0.000 1.902 243 A HA -0.167 4.154 4.320 0.001 0.000 0.217 243 A C 2.107 179.386 177.584 -0.508 0.000 1.181 243 A CA 1.206 53.002 52.037 -0.402 0.000 0.623 243 A CB -0.556 18.212 19.000 -0.386 0.000 0.818 243 A HN 0.241 nan 8.150 nan 0.000 0.443 244 L N 0.011 120.758 121.223 -0.793 0.000 1.976 244 L HA -0.160 4.180 4.340 0.001 0.000 0.209 244 L C 2.157 178.887 176.870 -0.234 0.000 1.071 244 L CA 2.452 56.994 54.840 -0.497 0.000 0.746 244 L CB -0.722 40.955 42.059 -0.638 0.000 0.890 244 L HN 0.361 nan 8.230 nan 0.000 0.432 245 E N -0.156 119.882 120.200 -0.271 0.000 2.273 245 E HA -0.197 4.153 4.350 0.001 0.000 0.198 245 E C 2.291 178.833 176.600 -0.096 0.000 1.002 245 E CA 1.269 57.571 56.400 -0.164 0.000 0.828 245 E CB -0.530 29.068 29.700 -0.170 0.000 0.747 245 E HN 0.754 nan 8.360 nan 0.000 0.491 246 S N -0.433 115.217 115.700 -0.083 0.000 2.522 246 S HA -0.032 4.439 4.470 0.001 0.000 0.227 246 S C 1.648 176.255 174.600 0.012 0.000 0.986 246 S CA 0.287 58.472 58.200 -0.024 0.000 0.929 246 S CB 0.106 63.306 63.200 0.000 0.000 0.769 246 S HN 0.103 nan 8.310 nan 0.000 0.529 247 I N 0.821 121.402 120.570 0.018 0.000 4.403 247 I HA 0.406 4.577 4.170 0.001 0.000 0.331 247 I C 1.248 177.353 176.117 -0.020 0.000 1.327 247 I CA -0.286 61.020 61.300 0.011 0.000 1.175 247 I CB 0.452 38.453 38.000 0.001 0.000 1.165 247 I HN 0.486 nan 8.210 nan 0.000 0.413 248 I N -2.149 118.402 120.570 -0.032 0.000 3.883 248 I HA 0.135 4.306 4.170 0.001 0.000 0.326 248 I C 1.087 177.196 176.117 -0.013 0.000 1.283 248 I CA 0.227 61.511 61.300 -0.028 0.000 1.161 248 I CB -0.436 37.542 38.000 -0.036 0.000 1.012 248 I HN -0.029 nan 8.210 nan 0.000 0.421 249 D N 1.469 121.861 120.400 -0.013 0.000 2.265 249 D HA -0.232 4.409 4.640 0.001 0.000 0.208 249 D C 0.724 177.027 176.300 0.004 0.000 0.977 249 D CA 1.184 55.180 54.000 -0.007 0.000 0.871 249 D CB -0.994 39.800 40.800 -0.010 0.000 0.925 249 D HN 0.544 nan 8.370 nan 0.000 0.485 250 N N -0.190 118.519 118.700 0.015 0.000 2.455 250 N HA 0.428 5.169 4.740 0.001 0.000 0.258 250 N C -0.781 174.749 175.510 0.032 0.000 1.158 250 N CA -0.207 52.857 53.050 0.024 0.000 0.893 250 N CB 0.704 39.210 38.487 0.032 0.000 1.173 250 N HN 0.160 nan 8.380 nan 0.000 0.503 251 A N 0.983 123.818 122.820 0.025 0.000 2.422 251 A HA 0.269 4.590 4.320 0.001 0.000 0.302 251 A C -0.881 176.717 177.584 0.023 0.000 1.041 251 A CA -1.016 51.040 52.037 0.031 0.000 0.708 251 A CB 0.951 19.971 19.000 0.032 0.000 1.257 251 A HN 0.320 nan 8.150 nan 0.000 0.414 252 D N 2.610 123.026 120.400 0.026 0.000 2.506 252 D HA -0.084 4.556 4.640 0.001 0.000 0.234 252 D C 0.660 176.971 176.300 0.018 0.000 1.143 252 D CA 0.091 54.103 54.000 0.020 0.000 0.871 252 D CB 0.756 41.569 40.800 0.022 0.000 1.190 252 D HN 0.640 nan 8.370 nan 0.000 0.459 253 E N 2.092 122.300 120.200 0.013 0.000 2.233 253 E HA -0.283 4.067 4.350 0.001 0.000 0.210 253 E C 1.648 178.257 176.600 0.015 0.000 1.046 253 E CA 1.899 58.306 56.400 0.011 0.000 0.844 253 E CB -0.909 28.797 29.700 0.009 0.000 0.741 253 E HN 0.628 nan 8.360 nan 0.000 0.465 254 T N 1.019 115.584 114.554 0.019 0.000 2.701 254 T HA -0.097 4.253 4.350 0.001 0.000 0.263 254 T C 2.057 176.774 174.700 0.028 0.000 1.040 254 T CA 1.918 64.031 62.100 0.022 0.000 1.147 254 T CB -0.470 68.412 68.868 0.023 0.000 0.865 254 T HN 0.237 nan 8.240 nan 0.000 0.426 255 T N 2.134 116.707 114.554 0.033 0.000 2.833 255 T HA -0.109 4.242 4.350 0.001 0.000 0.269 255 T C 2.119 176.839 174.700 0.033 0.000 1.054 255 T CA 1.086 63.211 62.100 0.042 0.000 1.135 255 T CB -0.236 68.662 68.868 0.049 0.000 0.869 255 T HN 0.429 nan 8.240 nan 0.000 0.466 256 Q N 0.286 120.099 119.800 0.022 0.000 2.079 256 Q HA -0.093 4.247 4.340 0.001 0.000 0.200 256 Q C 2.438 178.446 176.000 0.014 0.000 0.974 256 Q CA 1.239 57.049 55.803 0.011 0.000 0.840 256 Q CB -0.050 28.691 28.738 0.004 0.000 0.898 256 Q HN 0.610 nan 8.270 nan 0.000 0.430 257 E N 0.667 120.877 120.200 0.017 0.000 2.072 257 E HA -0.206 4.145 4.350 0.001 0.000 0.191 257 E C 2.110 178.726 176.600 0.027 0.000 0.985 257 E CA 0.638 57.049 56.400 0.018 0.000 0.801 257 E CB 0.056 29.766 29.700 0.017 0.000 0.750 257 E HN 0.118 nan 8.360 nan 0.000 0.452 258 R N 0.542 121.062 120.500 0.033 0.000 2.075 258 R HA -0.098 4.243 4.340 0.001 0.000 0.232 258 R C 2.409 178.740 176.300 0.051 0.000 1.126 258 R CA 1.086 57.211 56.100 0.041 0.000 0.963 258 R CB -0.242 30.085 30.300 0.046 0.000 0.858 258 R HN 0.271 nan 8.270 nan 0.000 0.435 259 L N 0.161 121.417 121.223 0.054 0.000 2.109 259 L HA -0.078 4.262 4.340 0.001 0.000 0.207 259 L C 2.762 179.686 176.870 0.090 0.000 1.086 259 L CA 1.227 56.109 54.840 0.071 0.000 0.760 259 L CB -0.375 41.719 42.059 0.058 0.000 0.910 259 L HN 0.211 nan 8.230 nan 0.000 0.437 260 R N -0.719 119.816 120.500 0.058 0.000 2.096 260 R HA -0.144 4.197 4.340 0.001 0.000 0.235 260 R C 2.622 178.976 176.300 0.090 0.000 1.127 260 R CA 1.485 57.621 56.100 0.059 0.000 0.968 260 R CB -0.332 29.976 30.300 0.014 0.000 0.861 260 R HN 0.221 nan 8.270 nan 0.000 0.440 261 S N -0.097 115.639 115.700 0.061 0.000 2.355 261 S HA -0.090 4.380 4.470 0.001 0.000 0.222 261 S C 2.092 176.718 174.600 0.043 0.000 1.031 261 S CA 1.378 59.605 58.200 0.046 0.000 0.993 261 S CB -0.514 62.705 63.200 0.031 0.000 0.859 261 S HN 0.494 nan 8.310 nan 0.000 0.453 262 G N 0.300 109.130 108.800 0.051 0.000 2.586 262 G HA2 -0.324 3.637 3.960 0.001 0.000 0.218 262 G HA3 -0.324 3.637 3.960 0.001 0.000 0.218 262 G C 1.262 176.173 174.900 0.018 0.000 1.216 262 G CA 1.339 46.459 45.100 0.033 0.000 0.786 262 G HN 0.612 nan 8.290 nan 0.000 0.583 263 Y N 1.482 121.780 120.300 -0.004 0.000 2.096 263 Y HA -0.272 4.278 4.550 0.001 0.000 0.278 263 Y C 2.877 178.750 175.900 -0.045 0.000 1.192 263 Y CA 2.636 60.729 58.100 -0.012 0.000 1.143 263 Y CB -0.274 38.163 38.460 -0.038 0.000 0.963 263 Y HN 0.317 nan 8.280 nan 0.000 0.505 264 E N 0.175 120.364 120.200 -0.018 0.000 2.077 264 E HA -0.170 4.181 4.350 0.001 0.000 0.193 264 E C 1.829 178.345 176.600 -0.140 0.000 0.989 264 E CA 1.676 58.038 56.400 -0.063 0.000 0.800 264 E CB -0.355 29.355 29.700 0.018 0.000 0.746 264 E HN 0.527 nan 8.360 nan 0.000 0.452 265 D N -0.233 120.095 120.400 -0.121 0.000 2.117 265 D HA -0.144 4.497 4.640 0.001 0.000 0.197 265 D C 1.719 177.875 176.300 -0.239 0.000 0.987 265 D CA 1.431 55.342 54.000 -0.150 0.000 0.829 265 D CB -0.431 40.307 40.800 -0.103 0.000 0.961 265 D HN 0.269 nan 8.370 nan 0.000 0.460 266 A N 0.647 123.301 122.820 -0.276 0.000 2.024 266 A HA -0.117 4.203 4.320 0.001 0.000 0.220 266 A C 2.179 179.529 177.584 -0.391 0.000 1.164 266 A CA 1.779 53.617 52.037 -0.331 0.000 0.643 266 A CB -0.313 18.487 19.000 -0.334 0.000 0.806 266 A HN 0.274 nan 8.150 nan 0.000 0.451 267 V N -3.745 115.913 119.914 -0.426 0.000 3.528 267 V HA 0.159 4.280 4.120 0.001 0.000 0.294 267 V C 1.205 177.195 176.094 -0.173 0.000 1.404 267 V CA 0.982 63.073 62.300 -0.348 0.000 1.065 267 V CB -0.197 31.367 31.823 -0.432 0.000 0.904 267 V HN 0.342 nan 8.190 nan 0.000 0.435 268 D N 0.786 121.093 120.400 -0.154 0.000 2.127 268 D HA -0.253 4.388 4.640 0.001 0.000 0.190 268 D C 1.866 178.304 176.300 0.230 0.000 1.000 268 D CA 2.524 56.525 54.000 0.001 0.000 0.839 268 D CB -0.148 40.596 40.800 -0.094 0.000 0.955 268 D HN 0.483 nan 8.370 nan 0.000 0.446 269 Y N 1.156 121.467 120.300 0.018 0.000 2.145 269 Y HA -0.121 4.429 4.550 0.001 0.000 0.286 269 Y C 2.296 178.199 175.900 0.006 0.000 1.145 269 Y CA 0.967 59.077 58.100 0.016 0.000 1.148 269 Y CB -1.240 37.122 38.460 -0.163 0.000 0.981 269 Y HN 0.183 nan 8.280 nan 0.000 0.507 270 N N 0.371 119.101 118.700 0.051 0.000 2.258 270 N HA -0.233 4.508 4.740 0.001 0.000 0.187 270 N C 2.025 177.491 175.510 -0.073 0.000 1.012 270 N CA 1.040 54.057 53.050 -0.055 0.000 0.870 270 N CB -0.352 38.064 38.487 -0.118 0.000 0.977 270 N HN 0.375 nan 8.380 nan 0.000 0.434 271 R N 0.517 120.962 120.500 -0.092 0.000 2.159 271 R HA -0.132 4.209 4.340 0.001 0.000 0.237 271 R C 0.643 176.624 176.300 -0.533 0.000 1.131 271 R CA 1.321 57.227 56.100 -0.324 0.000 0.982 271 R CB -0.019 30.034 30.300 -0.411 0.000 0.868 271 R HN 0.305 nan 8.270 nan 0.000 0.453 272 Y N -1.612 118.649 120.300 -0.066 0.000 2.555 272 Y HA 0.201 4.751 4.550 0.001 0.000 0.259 272 Y C 0.979 176.814 175.900 -0.107 0.000 1.179 272 Y CA -0.475 57.559 58.100 -0.109 0.000 1.230 272 Y CB 1.196 39.585 38.460 -0.120 0.000 1.146 272 Y HN -0.128 nan 8.280 nan 0.000 0.526 273 V N -2.313 117.594 119.914 -0.011 0.000 3.177 273 V HA 0.607 4.728 4.120 0.001 0.000 0.219 273 V C 1.040 177.108 176.094 -0.043 0.000 1.344 273 V CA 0.446 62.734 62.300 -0.020 0.000 1.324 273 V CB 0.424 32.221 31.823 -0.043 0.000 1.165 273 V HN 0.358 nan 8.190 nan 0.000 0.510 274 G N 1.266 110.028 108.800 -0.064 0.000 2.526 274 G HA2 -0.155 3.805 3.960 0.001 0.000 0.250 274 G HA3 -0.155 3.805 3.960 0.001 0.000 0.250 274 G C -0.756 174.112 174.900 -0.054 0.000 1.289 274 G CA -0.031 45.031 45.100 -0.062 0.000 0.947 274 G HN 0.476 nan 8.290 nan 0.000 0.517 275 N N 0.507 119.186 118.700 -0.035 0.000 2.530 275 N HA 0.458 5.198 4.740 0.001 0.000 0.273 275 N C 1.148 176.600 175.510 -0.097 0.000 1.173 275 N CA 0.078 53.111 53.050 -0.028 0.000 0.967 275 N CB 0.619 39.142 38.487 0.060 0.000 1.109 275 N HN 1.207 nan 8.380 nan 0.000 0.453 276 I N 0.884 121.436 120.570 -0.030 0.000 3.817 276 I HA 0.210 4.381 4.170 0.001 0.000 0.325 276 I C -0.038 176.147 176.117 0.112 0.000 1.550 276 I CA -0.562 60.711 61.300 -0.044 0.000 1.100 276 I CB -0.352 37.650 38.000 0.004 0.000 1.216 276 I HN 0.539 nan 8.210 nan 0.000 0.481 277 Y N 1.385 121.795 120.300 0.183 0.000 2.798 277 Y HA -0.525 4.025 4.550 0.001 0.000 0.472 277 Y C 2.519 178.509 175.900 0.151 0.000 1.128 277 Y CA 2.036 60.241 58.100 0.174 0.000 2.775 277 Y CB -1.490 37.031 38.460 0.101 0.000 1.152 277 Y HN 0.451 nan 8.280 nan 0.000 0.616 278 T N -1.309 113.424 114.554 0.299 0.000 2.915 278 T HA -0.010 4.341 4.350 0.001 0.000 0.269 278 T C 1.568 176.415 174.700 0.245 0.000 1.071 278 T CA 1.263 63.475 62.100 0.187 0.000 1.132 278 T CB -0.736 68.204 68.868 0.120 0.000 0.878 278 T HN 0.739 nan 8.240 nan 0.000 0.479 279 G N 0.425 109.363 108.800 0.231 0.000 2.777 279 G HA2 0.101 4.061 3.960 0.001 0.000 0.211 279 G HA3 0.101 4.061 3.960 0.001 0.000 0.211 279 G C 1.647 176.656 174.900 0.181 0.000 1.149 279 G CA 0.379 45.614 45.100 0.224 0.000 0.785 279 G HN 0.522 nan 8.290 nan 0.000 0.536 280 S N 0.608 116.422 115.700 0.191 0.000 2.356 280 S HA -0.133 4.337 4.470 0.001 0.000 0.223 280 S C 2.142 176.757 174.600 0.025 0.000 1.032 280 S CA 1.147 59.408 58.200 0.103 0.000 1.005 280 S CB -0.247 63.036 63.200 0.139 0.000 0.867 280 S HN 0.310 nan 8.310 nan 0.000 0.449 281 L N 0.675 121.913 121.223 0.025 0.000 2.046 281 L HA -0.054 4.287 4.340 0.001 0.000 0.208 281 L C 1.809 178.414 176.870 -0.442 0.000 1.077 281 L CA 1.778 56.455 54.840 -0.271 0.000 0.747 281 L CB -0.711 41.033 42.059 -0.525 0.000 0.896 281 L HN 0.299 nan 8.230 nan 0.000 0.432 282 Y N -1.765 118.547 120.300 0.019 0.000 2.420 282 Y HA -0.080 4.471 4.550 0.001 0.000 0.292 282 Y C 2.187 178.070 175.900 -0.028 0.000 1.119 282 Y CA 0.758 58.861 58.100 0.005 0.000 1.229 282 Y CB -0.296 38.180 38.460 0.026 0.000 1.026 282 Y HN 0.231 nan 8.280 nan 0.000 0.554 283 L N -0.411 120.823 121.223 0.019 0.000 1.989 283 L HA -0.228 4.112 4.340 0.001 0.000 0.211 283 L C 2.571 179.349 176.870 -0.153 0.000 1.071 283 L CA 2.173 56.913 54.840 -0.167 0.000 0.749 283 L CB -1.187 40.719 42.059 -0.256 0.000 0.890 283 L HN 0.182 nan 8.230 nan 0.000 0.431 284 S N -1.151 114.461 115.700 -0.147 0.000 2.399 284 S HA -0.176 4.295 4.470 0.001 0.000 0.231 284 S C 2.041 176.544 174.600 -0.161 0.000 1.022 284 S CA 1.410 59.504 58.200 -0.176 0.000 0.983 284 S CB -0.569 62.519 63.200 -0.188 0.000 0.803 284 S HN 0.441 nan 8.310 nan 0.000 0.480 285 L N 1.753 122.904 121.223 -0.120 0.000 2.046 285 L HA 0.051 4.392 4.340 0.001 0.000 0.208 285 L C 2.016 178.881 176.870 -0.008 0.000 1.077 285 L CA 1.755 56.555 54.840 -0.066 0.000 0.747 285 L CB -0.696 41.365 42.059 0.002 0.000 0.896 285 L HN 0.431 nan 8.230 nan 0.000 0.432 286 I N -1.284 119.309 120.570 0.038 0.000 2.142 286 I HA -0.307 3.864 4.170 0.001 0.000 0.240 286 I C 2.684 178.824 176.117 0.039 0.000 1.078 286 I CA 1.540 62.910 61.300 0.116 0.000 1.343 286 I CB -0.798 37.313 38.000 0.185 0.000 1.046 286 I HN 0.353 nan 8.210 nan 0.000 0.405 287 S N 1.120 116.728 115.700 -0.154 0.000 2.370 287 S HA -0.219 4.252 4.470 0.001 0.000 0.226 287 S C 2.038 176.417 174.600 -0.370 0.000 1.033 287 S CA 1.605 59.425 58.200 -0.634 0.000 1.011 287 S CB -0.394 62.429 63.200 -0.627 0.000 0.852 287 S HN 0.347 nan 8.310 nan 0.000 0.457 288 L N 1.303 122.400 121.223 -0.210 0.000 2.017 288 L HA 0.100 4.440 4.340 0.001 0.000 0.208 288 L C 2.148 178.991 176.870 -0.045 0.000 1.073 288 L CA 1.744 56.502 54.840 -0.135 0.000 0.745 288 L CB -0.610 41.375 42.059 -0.124 0.000 0.894 288 L HN 0.388 nan 8.230 nan 0.000 0.432 289 L N -0.843 120.390 121.223 0.017 0.000 2.201 289 L HA -0.148 4.192 4.340 0.001 0.000 0.212 289 L C 2.372 179.363 176.870 0.201 0.000 1.105 289 L CA 1.238 56.164 54.840 0.143 0.000 0.775 289 L CB -0.441 41.735 42.059 0.195 0.000 0.913 289 L HN 0.378 nan 8.230 nan 0.000 0.440 290 E N -0.678 119.587 120.200 0.109 0.000 2.166 290 E HA -0.037 4.313 4.350 0.001 0.000 0.192 290 E C 1.660 178.281 176.600 0.035 0.000 0.967 290 E CA 0.326 56.797 56.400 0.120 0.000 0.840 290 E CB 0.097 29.941 29.700 0.239 0.000 0.795 290 E HN 0.467 nan 8.360 nan 0.000 0.470 291 N N 0.964 119.616 118.700 -0.079 0.000 2.300 291 N HA -0.041 4.700 4.740 0.001 0.000 0.179 291 N C 0.933 176.428 175.510 -0.024 0.000 1.016 291 N CA 0.442 53.447 53.050 -0.074 0.000 0.876 291 N CB 0.256 38.645 38.487 -0.163 0.000 0.979 291 N HN 0.020 nan 8.380 nan 0.000 0.432 292 R N 0.723 121.220 120.500 -0.006 0.000 2.607 292 R HA 0.131 4.472 4.340 0.001 0.000 0.261 292 R C -0.842 175.500 176.300 0.069 0.000 1.051 292 R CA -0.354 55.758 56.100 0.020 0.000 1.110 292 R CB 0.785 31.091 30.300 0.010 0.000 1.158 292 R HN -0.210 nan 8.270 nan 0.000 0.543 293 D N 1.980 122.424 120.400 0.073 0.000 2.894 293 D HA 0.193 4.834 4.640 0.001 0.000 0.273 293 D C -0.419 175.961 176.300 0.132 0.000 1.328 293 D CA -0.113 53.947 54.000 0.099 0.000 0.845 293 D CB 0.071 40.907 40.800 0.061 0.000 1.072 293 D HN 0.337 nan 8.370 nan 0.000 0.484 294 L N 1.068 122.386 121.223 0.158 0.000 2.525 294 L HA -0.031 4.310 4.340 0.001 0.000 0.278 294 L C 1.091 178.085 176.870 0.205 0.000 1.218 294 L CA 0.197 55.114 54.840 0.129 0.000 0.878 294 L CB 0.430 42.514 42.059 0.042 0.000 1.127 294 L HN -0.094 nan 8.230 nan 0.000 0.492 295 Q N 2.116 121.999 119.800 0.138 0.000 2.340 295 Q HA 0.319 4.660 4.340 0.001 0.000 0.249 295 Q C 0.066 176.157 176.000 0.152 0.000 0.957 295 Q CA -0.361 55.534 55.803 0.153 0.000 0.882 295 Q CB 1.381 30.175 28.738 0.094 0.000 1.235 295 Q HN 0.695 nan 8.270 nan 0.000 0.439 296 A N 0.903 123.845 122.820 0.203 0.000 2.587 296 A HA 0.325 4.645 4.320 0.001 0.000 0.235 296 A C 1.258 178.891 177.584 0.083 0.000 1.044 296 A CA 1.148 53.279 52.037 0.157 0.000 0.754 296 A CB -0.527 18.568 19.000 0.159 0.000 0.968 296 A HN 1.017 nan 8.150 nan 0.000 0.509 297 G N 1.524 110.355 108.800 0.051 0.000 2.258 297 G HA2 -0.197 3.764 3.960 0.001 0.000 0.233 297 G HA3 -0.197 3.764 3.960 0.001 0.000 0.233 297 G C 0.204 175.122 174.900 0.029 0.000 1.006 297 G CA 0.429 45.553 45.100 0.040 0.000 0.620 297 G HN 0.879 nan 8.290 nan 0.000 0.511 298 E N 0.338 120.552 120.200 0.025 0.000 2.397 298 E HA 0.522 4.872 4.350 0.001 0.000 0.254 298 E C -0.337 176.282 176.600 0.031 0.000 1.231 298 E CA 0.363 56.779 56.400 0.027 0.000 0.954 298 E CB 0.632 30.351 29.700 0.031 0.000 1.024 298 E HN 0.077 nan 8.360 nan 0.000 0.481 299 T N 1.187 115.783 114.554 0.069 0.000 2.812 299 T HA 0.445 4.795 4.350 0.001 0.000 0.282 299 T C -0.469 174.365 174.700 0.224 0.000 0.990 299 T CA -0.505 61.676 62.100 0.136 0.000 0.960 299 T CB 0.404 69.347 68.868 0.124 0.000 0.948 299 T HN 0.221 nan 8.240 nan 0.000 0.438 300 I N 2.294 122.949 120.570 0.141 0.000 2.437 300 I HA 0.570 4.740 4.170 0.001 0.000 0.298 300 I C 0.892 176.962 176.117 -0.078 0.000 0.984 300 I CA -0.640 60.678 61.300 0.030 0.000 1.214 300 I CB 1.633 39.583 38.000 -0.084 0.000 1.365 300 I HN 0.658 nan 8.210 nan 0.000 0.469 301 G N 6.456 115.008 108.800 -0.413 0.000 2.370 301 G HA2 0.667 4.627 3.960 0.001 0.000 0.317 301 G HA3 0.667 4.627 3.960 0.001 0.000 0.317 301 G C -1.048 173.189 174.900 -1.105 0.000 1.162 301 G CA -0.358 44.148 45.100 -0.991 0.000 0.922 301 G HN 0.322 nan 8.290 nan 0.000 0.454 302 L N 2.244 122.590 121.223 -1.461 0.000 2.322 302 L HA 0.539 4.880 4.340 0.001 0.000 0.281 302 L C -0.706 175.466 176.870 -1.163 0.000 1.014 302 L CA -0.772 53.329 54.840 -1.231 0.000 0.815 302 L CB 1.850 43.089 42.059 -1.367 0.000 1.247 302 L HN 0.485 nan 8.230 nan 0.000 0.421 303 F N 2.687 122.177 119.950 -0.767 0.000 2.467 303 F HA 0.686 5.213 4.527 0.001 0.000 0.336 303 F C -0.051 175.700 175.800 -0.080 0.000 1.123 303 F CA -0.450 57.394 58.000 -0.261 0.000 0.964 303 F CB 1.799 40.865 39.000 0.109 0.000 1.136 303 F HN 0.387 nan 8.300 nan 0.000 0.447 304 S N 5.970 121.279 115.700 -0.651 0.000 2.500 304 S HA 0.646 5.117 4.470 0.001 0.000 0.301 304 S C -2.012 172.183 174.600 -0.674 0.000 1.092 304 S CA -0.331 57.591 58.200 -0.463 0.000 1.030 304 S CB 0.875 64.030 63.200 -0.074 0.000 1.031 304 S HN 0.644 nan 8.310 nan 0.000 0.483 305 Y N 2.079 122.049 120.300 -0.550 0.000 2.457 305 Y HA 0.634 5.185 4.550 0.002 0.000 0.343 305 Y C -0.257 175.477 175.900 -0.276 0.000 0.994 305 Y CA -0.396 57.449 58.100 -0.425 0.000 1.031 305 Y CB 1.841 40.094 38.460 -0.345 0.000 1.246 305 Y HN 0.847 nan 8.280 nan 0.000 0.449 306 G N 3.019 111.253 108.800 -0.944 0.000 2.666 306 G HA2 0.437 4.398 3.960 0.001 0.000 0.303 306 G HA3 0.437 4.398 3.960 0.001 0.000 0.303 306 G C -1.095 173.177 174.900 -1.047 0.000 1.412 306 G CA -0.821 43.812 45.100 -0.778 0.000 0.979 306 G HN 0.695 nan 8.290 nan 0.000 0.507 307 S N -0.171 115.147 115.700 -0.636 0.000 2.806 307 S HA 0.285 4.756 4.470 0.001 0.000 0.334 307 S C 1.658 176.173 174.600 -0.142 0.000 1.226 307 S CA 1.883 59.979 58.200 -0.173 0.000 1.017 307 S CB 0.441 63.592 63.200 -0.082 0.000 0.712 307 S HN 2.162 nan 8.310 nan 0.000 0.491 308 G N 1.540 110.301 108.800 -0.065 0.000 2.259 308 G HA2 -0.188 3.773 3.960 0.001 0.000 0.217 308 G HA3 -0.188 3.773 3.960 0.001 0.000 0.217 308 G C -0.032 174.714 174.900 -0.258 0.000 1.001 308 G CA 0.226 45.213 45.100 -0.188 0.000 0.627 308 G HN 1.725 nan 8.290 nan 0.000 0.501 309 S N -1.116 114.455 115.700 -0.216 0.000 2.537 309 S HA 0.813 5.283 4.470 0.001 0.000 0.270 309 S C -1.011 173.393 174.600 -0.326 0.000 1.142 309 S CA -0.168 57.878 58.200 -0.256 0.000 0.870 309 S CB 3.002 66.180 63.200 -0.036 0.000 1.112 309 S HN 1.288 nan 8.310 nan 0.000 0.466 310 V N 1.173 120.780 119.914 -0.511 0.000 2.876 310 V HA 1.017 5.137 4.120 0.001 0.000 0.312 310 V C 0.201 175.949 176.094 -0.576 0.000 1.085 310 V CA -0.236 61.717 62.300 -0.578 0.000 0.945 310 V CB 1.024 32.306 31.823 -0.902 0.000 1.017 310 V HN 1.380 nan 8.190 nan 0.000 0.428 311 V N 2.061 121.843 119.914 -0.221 0.000 3.160 311 V HA 1.040 5.161 4.120 0.001 0.000 0.310 311 V C -0.826 175.394 176.094 0.210 0.000 1.181 311 V CA -0.936 61.389 62.300 0.042 0.000 1.047 311 V CB 2.258 nan 31.823 nan 0.000 1.068 311 V HN 0.932 nan 8.190 nan 0.000 0.441 312 E N 0.640 121.026 120.200 0.310 0.000 2.380 312 E HA 0.645 4.996 4.350 0.001 0.000 0.281 312 E C -2.531 174.397 176.600 0.548 0.000 0.999 312 E CA -0.420 56.256 56.400 0.459 0.000 0.800 312 E CB 2.432 32.425 29.700 0.488 0.000 1.228 312 E HN 0.764 nan 8.360 nan 0.000 0.436 313 F N 4.943 125.113 119.950 0.367 0.000 2.536 313 F HA 0.542 5.069 4.527 0.001 0.000 0.322 313 F C -1.496 174.408 175.800 0.173 0.000 1.144 313 F CA -0.284 57.815 58.000 0.165 0.000 0.924 313 F CB 0.949 39.990 39.000 0.068 0.000 1.181 313 F HN 0.484 nan 8.300 nan 0.000 0.438 314 Y N 2.021 122.164 120.300 -0.262 0.000 2.669 314 Y HA 0.830 5.381 4.550 0.001 0.000 0.335 314 Y C -0.967 174.778 175.900 -0.258 0.000 1.116 314 Y CA -1.212 56.857 58.100 -0.051 0.000 1.081 314 Y CB 1.078 39.558 38.460 0.033 0.000 1.297 314 Y HN 0.460 nan 8.280 nan 0.000 0.484 315 S N 0.931 116.795 115.700 0.274 0.000 2.677 315 S HA 0.989 5.460 4.470 0.001 0.000 0.304 315 S C -0.960 173.807 174.600 0.279 0.000 1.108 315 S CA -0.318 58.008 58.200 0.210 0.000 0.944 315 S CB 1.724 65.233 63.200 0.516 0.000 1.127 315 S HN 1.682 nan 8.310 nan 0.000 0.511 316 A N 0.722 123.651 122.820 0.182 0.000 2.547 316 A HA 0.737 5.057 4.320 0.001 0.000 0.297 316 A C -0.709 176.929 177.584 0.091 0.000 1.056 316 A CA -0.738 51.386 52.037 0.144 0.000 0.688 316 A CB 1.458 20.540 19.000 0.136 0.000 1.282 316 A HN 0.803 nan 8.150 nan 0.000 0.400 317 T N 2.386 116.977 114.554 0.061 0.000 2.807 317 T HA 0.514 4.864 4.350 0.001 0.000 0.279 317 T C -0.162 174.525 174.700 -0.022 0.000 0.993 317 T CA -0.308 61.810 62.100 0.029 0.000 0.970 317 T CB 0.797 69.693 68.868 0.046 0.000 0.950 317 T HN 0.502 nan 8.240 nan 0.000 0.441 318 L N 3.303 124.475 121.223 -0.085 0.000 2.462 318 L HA 0.251 4.592 4.340 0.001 0.000 0.272 318 L C 0.211 177.057 176.870 -0.040 0.000 1.166 318 L CA -0.367 54.355 54.840 -0.195 0.000 0.880 318 L CB 0.373 42.223 42.059 -0.348 0.000 1.142 318 L HN 0.348 nan 8.230 nan 0.000 0.473 319 V N 2.738 122.668 119.914 0.027 0.000 2.644 319 V HA 0.097 4.217 4.120 0.001 0.000 0.295 319 V C 0.327 176.545 176.094 0.206 0.000 1.053 319 V CA -0.701 61.662 62.300 0.105 0.000 0.987 319 V CB 1.673 33.548 31.823 0.085 0.000 1.006 319 V HN 0.694 nan 8.190 nan 0.000 0.472 320 E N 2.573 122.863 120.200 0.151 0.000 2.480 320 E HA 0.353 4.704 4.350 0.001 0.000 0.258 320 E C 1.039 177.740 176.600 0.169 0.000 0.984 320 E CA 1.277 57.770 56.400 0.154 0.000 0.930 320 E CB 0.157 29.917 29.700 0.100 0.000 0.936 320 E HN 0.976 nan 8.360 nan 0.000 0.466 321 G N 3.687 112.584 108.800 0.162 0.000 2.176 321 G HA2 -0.402 3.559 3.960 0.001 0.000 0.253 321 G HA3 -0.402 3.559 3.960 0.001 0.000 0.253 321 G C 0.667 175.673 174.900 0.177 0.000 0.979 321 G CA 0.555 45.733 45.100 0.130 0.000 0.641 321 G HN 0.807 nan 8.290 nan 0.000 0.530 322 Y N 0.738 121.135 120.300 0.163 0.000 2.241 322 Y HA -0.016 4.535 4.550 0.001 0.000 0.286 322 Y C 2.348 178.360 175.900 0.187 0.000 1.166 322 Y CA 1.817 60.027 58.100 0.184 0.000 1.203 322 Y CB -0.276 38.249 38.460 0.108 0.000 0.977 322 Y HN 0.191 nan 8.280 nan 0.000 0.529 323 K N 0.722 120.677 120.400 -0.741 0.000 2.147 323 K HA -0.137 4.184 4.320 0.001 0.000 0.205 323 K C 1.176 177.645 176.600 -0.218 0.000 1.049 323 K CA 1.366 57.319 56.287 -0.555 0.000 0.936 323 K CB -0.470 31.722 32.500 -0.514 0.000 0.722 323 K HN 0.551 nan 8.250 nan 0.000 0.446 324 D N -0.080 120.210 120.400 -0.183 0.000 2.371 324 D HA -0.095 4.546 4.640 0.001 0.000 0.221 324 D C 0.935 176.960 176.300 -0.458 0.000 0.986 324 D CA 0.768 54.588 54.000 -0.301 0.000 0.899 324 D CB 0.036 40.606 40.800 -0.382 0.000 0.902 324 D HN 0.384 nan 8.370 nan 0.000 0.530 325 H N -0.613 118.456 119.070 -0.002 0.000 2.592 325 H HA 0.274 4.831 4.556 0.001 0.000 0.279 325 H C 0.521 175.896 175.328 0.079 0.000 1.089 325 H CA -0.063 56.013 56.048 0.047 0.000 1.150 325 H CB 1.290 31.098 29.762 0.077 0.000 1.575 325 H HN 0.043 nan 8.280 nan 0.000 0.547 326 L N 0.341 121.639 121.223 0.124 0.000 2.313 326 L HA 0.340 4.680 4.340 0.001 0.000 0.268 326 L C -0.327 176.578 176.870 0.059 0.000 1.010 326 L CA -0.763 54.173 54.840 0.160 0.000 0.814 326 L CB 1.596 43.774 42.059 0.199 0.000 1.304 326 L HN -0.069 nan 8.230 nan 0.000 0.441 327 D N -0.359 120.054 120.400 0.021 0.000 2.795 327 D HA 0.094 4.735 4.640 0.001 0.000 0.335 327 D C 0.662 176.795 176.300 -0.277 0.000 1.262 327 D CA -0.204 53.660 54.000 -0.226 0.000 0.885 327 D CB 1.126 41.661 40.800 -0.443 0.000 1.047 327 D HN 0.448 nan 8.370 nan 0.000 0.500 328 Q N 1.097 120.890 119.800 -0.011 0.000 2.084 328 Q HA -0.214 4.127 4.340 0.001 0.000 0.202 328 Q C 1.902 177.919 176.000 0.028 0.000 0.978 328 Q CA 1.616 57.488 55.803 0.115 0.000 0.844 328 Q CB 0.142 28.963 28.738 0.138 0.000 0.898 328 Q HN 0.452 nan 8.270 nan 0.000 0.426 329 A N 0.731 123.524 122.820 -0.046 0.000 1.873 329 A HA -0.099 4.222 4.320 0.001 0.000 0.215 329 A C 2.297 179.820 177.584 -0.102 0.000 1.186 329 A CA 1.637 53.641 52.037 -0.056 0.000 0.616 329 A CB -1.041 17.925 19.000 -0.056 0.000 0.823 329 A HN 0.553 nan 8.150 nan 0.000 0.442 330 A N -0.272 122.439 122.820 -0.181 0.000 1.883 330 A HA -0.233 4.088 4.320 0.001 0.000 0.217 330 A C 1.899 179.345 177.584 -0.230 0.000 1.186 330 A CA 1.930 53.831 52.037 -0.227 0.000 0.624 330 A CB -1.172 17.647 19.000 -0.302 0.000 0.822 330 A HN 0.766 nan 8.150 nan 0.000 0.444 331 H N -0.377 118.607 119.070 -0.144 0.000 2.353 331 H HA -0.085 4.472 4.556 0.001 0.000 0.300 331 H C 2.137 177.322 175.328 -0.239 0.000 1.090 331 H CA 1.501 57.400 56.048 -0.248 0.000 1.327 331 H CB -0.021 29.656 29.762 -0.142 0.000 1.383 331 H HN 0.445 nan 8.280 nan 0.000 0.508 332 K N 0.629 121.009 120.400 -0.033 0.000 2.057 332 K HA -0.107 4.214 4.320 0.001 0.000 0.207 332 K C 2.576 179.122 176.600 -0.090 0.000 1.049 332 K CA 0.900 57.149 56.287 -0.064 0.000 0.931 332 K CB -0.141 32.353 32.500 -0.010 0.000 0.714 332 K HN 0.244 nan 8.250 nan 0.000 0.440 333 A N 1.658 124.429 122.820 -0.082 0.000 1.883 333 A HA -0.184 4.137 4.320 0.001 0.000 0.217 333 A C 2.137 179.671 177.584 -0.084 0.000 1.186 333 A CA 1.283 53.273 52.037 -0.078 0.000 0.624 333 A CB -0.605 18.348 19.000 -0.078 0.000 0.822 333 A HN 0.237 nan 8.150 nan 0.000 0.444 334 L N -0.157 121.001 121.223 -0.108 0.000 2.012 334 L HA -0.151 4.189 4.340 0.001 0.000 0.210 334 L C 2.362 179.167 176.870 -0.109 0.000 1.073 334 L CA 1.796 56.563 54.840 -0.122 0.000 0.748 334 L CB -0.495 41.446 42.059 -0.196 0.000 0.891 334 L HN 0.433 nan 8.230 nan 0.000 0.431 335 L N -0.598 120.556 121.223 -0.116 0.000 2.005 335 L HA -0.203 4.137 4.340 0.001 0.000 0.207 335 L C 2.246 179.047 176.870 -0.115 0.000 1.072 335 L CA 1.378 56.145 54.840 -0.121 0.000 0.744 335 L CB -0.865 41.083 42.059 -0.187 0.000 0.895 335 L HN 0.349 nan 8.230 nan 0.000 0.433 336 N N 0.431 119.064 118.700 -0.111 0.000 2.364 336 N HA -0.153 4.588 4.740 0.001 0.000 0.183 336 N C 1.073 176.576 175.510 -0.011 0.000 1.022 336 N CA 1.019 54.026 53.050 -0.072 0.000 0.883 336 N CB -0.472 37.973 38.487 -0.070 0.000 0.965 336 N HN 0.375 nan 8.380 nan 0.000 0.438 337 N N 0.036 118.726 118.700 -0.016 0.000 2.370 337 N HA 0.085 4.826 4.740 0.001 0.000 0.198 337 N C -0.150 175.380 175.510 0.033 0.000 1.156 337 N CA -0.036 53.017 53.050 0.005 0.000 0.839 337 N CB 0.446 38.923 38.487 -0.018 0.000 0.989 337 N HN 0.154 nan 8.380 nan 0.000 0.468 338 R N -0.583 119.971 120.500 0.090 0.000 2.546 338 R HA 0.386 4.726 4.340 0.001 0.000 0.266 338 R C -0.288 176.148 176.300 0.228 0.000 1.086 338 R CA -0.177 56.016 56.100 0.154 0.000 1.160 338 R CB 0.837 31.306 30.300 0.283 0.000 1.138 338 R HN -0.054 nan 8.270 nan 0.000 0.567 339 T N 1.020 115.681 114.554 0.179 0.000 2.779 339 T HA 0.113 4.464 4.350 0.001 0.000 0.280 339 T C -0.482 174.150 174.700 -0.113 0.000 0.987 339 T CA -0.651 61.527 62.100 0.130 0.000 0.966 339 T CB 1.370 70.389 68.868 0.252 0.000 0.933 339 T HN 0.431 nan 8.240 nan 0.000 0.442 340 E N 2.796 122.785 120.200 -0.352 0.000 2.316 340 E HA 0.345 4.695 4.350 0.001 0.000 0.275 340 E C -0.162 176.268 176.600 -0.282 0.000 1.029 340 E CA -0.591 55.380 56.400 -0.715 0.000 0.871 340 E CB 0.651 30.072 29.700 -0.465 0.000 1.022 340 E HN 0.503 nan 8.360 nan 0.000 0.418 341 V N 1.731 121.502 119.914 -0.239 0.000 2.630 341 V HA 0.497 4.618 4.120 0.001 0.000 0.305 341 V C 0.308 176.388 176.094 -0.024 0.000 1.046 341 V CA -0.735 61.518 62.300 -0.077 0.000 0.934 341 V CB 1.348 33.178 31.823 0.012 0.000 1.003 341 V HN 0.749 nan 8.190 nan 0.000 0.451 342 S N 2.475 118.179 115.700 0.007 0.000 2.606 342 S HA 0.241 4.712 4.470 0.001 0.000 0.257 342 S C 1.063 175.722 174.600 0.098 0.000 1.327 342 S CA 0.154 58.373 58.200 0.031 0.000 0.984 342 S CB 1.183 64.392 63.200 0.015 0.000 0.941 342 S HN 0.883 nan 8.310 nan 0.000 0.576 343 V N 1.333 121.312 119.914 0.108 0.000 2.343 343 V HA -0.145 3.975 4.120 0.001 0.000 0.247 343 V C 2.304 178.509 176.094 0.185 0.000 1.051 343 V CA 2.176 64.599 62.300 0.205 0.000 1.036 343 V CB -1.066 30.847 31.823 0.150 0.000 0.654 343 V HN 0.834 nan 8.190 nan 0.000 0.451 344 D N 0.762 121.206 120.400 0.074 0.000 2.087 344 D HA -0.197 4.443 4.640 0.001 0.000 0.192 344 D C 2.294 178.584 176.300 -0.018 0.000 0.993 344 D CA 1.885 55.892 54.000 0.012 0.000 0.828 344 D CB -0.504 40.288 40.800 -0.015 0.000 0.968 344 D HN 0.422 nan 8.370 nan 0.000 0.448 345 A N 0.905 123.713 122.820 -0.020 0.000 1.884 345 A HA -0.281 4.040 4.320 0.001 0.000 0.219 345 A C 2.259 179.878 177.584 0.059 0.000 1.197 345 A CA 2.191 54.181 52.037 -0.079 0.000 0.637 345 A CB -1.474 17.494 19.000 -0.053 0.000 0.827 345 A HN 0.472 nan 8.150 nan 0.000 0.450 346 Y N 0.863 121.236 120.300 0.121 0.000 2.256 346 Y HA -0.178 4.372 4.550 0.001 0.000 0.288 346 Y C 1.996 178.033 175.900 0.229 0.000 1.155 346 Y CA 2.106 60.346 58.100 0.235 0.000 1.203 346 Y CB -0.397 38.153 38.460 0.150 0.000 0.980 346 Y HN 0.503 nan 8.280 nan 0.000 0.530 347 E N -0.400 119.572 120.200 -0.381 0.000 2.107 347 E HA -0.121 4.229 4.350 0.001 0.000 0.191 347 E C 2.073 178.598 176.600 -0.124 0.000 0.982 347 E CA 1.482 57.652 56.400 -0.382 0.000 0.809 347 E CB -0.157 29.406 29.700 -0.228 0.000 0.756 347 E HN 0.474 nan 8.360 nan 0.000 0.459 348 T N 0.884 115.366 114.554 -0.119 0.000 2.708 348 T HA -0.142 4.209 4.350 0.001 0.000 0.266 348 T C 1.540 176.190 174.700 -0.082 0.000 1.037 348 T CA 1.104 63.123 62.100 -0.136 0.000 1.146 348 T CB -0.404 68.311 68.868 -0.254 0.000 0.865 348 T HN 0.136 nan 8.240 nan 0.000 0.435 349 F N 0.144 120.092 119.950 -0.004 0.000 2.126 349 F HA -0.052 4.475 4.527 0.001 0.000 0.299 349 F C 2.050 177.895 175.800 0.075 0.000 1.096 349 F CA 0.921 58.951 58.000 0.049 0.000 1.255 349 F CB -0.440 38.609 39.000 0.083 0.000 0.997 349 F HN 0.089 nan 8.300 nan 0.000 0.479 350 F N 1.420 121.407 119.950 0.062 0.000 2.069 350 F HA -0.255 4.273 4.527 0.001 0.000 0.298 350 F C 2.298 178.158 175.800 0.099 0.000 1.113 350 F CA 1.834 59.842 58.000 0.013 0.000 1.214 350 F CB -0.352 38.517 39.000 -0.219 0.000 0.978 350 F HN -0.220 nan 8.300 nan 0.000 0.474 351 K N -0.221 120.309 120.400 0.217 0.000 2.097 351 K HA -0.146 4.175 4.320 0.001 0.000 0.205 351 K C 2.166 178.808 176.600 0.069 0.000 1.050 351 K CA 1.293 57.667 56.287 0.146 0.000 0.938 351 K CB -0.336 32.229 32.500 0.109 0.000 0.718 351 K HN 0.285 nan 8.250 nan 0.000 0.442 352 R N 0.239 120.777 120.500 0.064 0.000 2.091 352 R HA -0.141 4.199 4.340 0.001 0.000 0.238 352 R C 2.232 178.538 176.300 0.010 0.000 1.136 352 R CA 1.574 57.692 56.100 0.030 0.000 0.959 352 R CB -0.407 29.922 30.300 0.050 0.000 0.856 352 R HN 0.165 nan 8.270 nan 0.000 0.437 353 F N 1.964 121.866 119.950 -0.081 0.000 2.134 353 F HA -0.238 4.289 4.527 0.001 0.000 0.299 353 F C 1.905 177.610 175.800 -0.158 0.000 1.097 353 F CA 1.626 59.545 58.000 -0.134 0.000 1.264 353 F CB -0.071 38.825 39.000 -0.173 0.000 1.001 353 F HN -0.028 nan 8.300 nan 0.000 0.479 354 D N 0.215 120.640 120.400 0.041 0.000 2.133 354 D HA -0.185 4.455 4.640 0.001 0.000 0.195 354 D C 1.476 177.740 176.300 -0.059 0.000 0.997 354 D CA 1.661 55.662 54.000 0.001 0.000 0.840 354 D CB -0.355 40.465 40.800 0.034 0.000 0.947 354 D HN 0.413 nan 8.370 nan 0.000 0.452 355 D N -0.371 119.986 120.400 -0.072 0.000 2.349 355 D HA 0.021 4.661 4.640 0.001 0.000 0.214 355 D C 0.484 176.697 176.300 -0.144 0.000 1.063 355 D CA -0.002 53.948 54.000 -0.083 0.000 0.847 355 D CB 1.229 42.003 40.800 -0.044 0.000 0.933 355 D HN -0.125 nan 8.370 nan 0.000 0.513 356 V N 1.908 121.667 119.914 -0.259 0.000 5.479 356 V HA -0.286 3.834 4.120 0.001 0.000 0.289 356 V C 0.017 175.870 176.094 -0.401 0.000 0.595 356 V CA 0.892 62.939 62.300 -0.422 0.000 0.649 356 V CB -2.079 29.520 31.823 -0.373 0.000 0.390 356 V HN 0.329 nan 8.190 nan 0.000 0.974 357 E N 0.361 120.398 120.200 -0.271 0.000 2.105 357 E HA 0.494 4.844 4.350 0.001 0.000 0.285 357 E C -0.116 176.375 176.600 -0.182 0.000 1.055 357 E CA -0.582 55.735 56.400 -0.139 0.000 0.843 357 E CB 0.560 30.230 29.700 -0.050 0.000 1.067 357 E HN 0.492 nan 8.360 nan 0.000 0.398 358 F N 2.149 122.097 119.950 -0.003 0.000 2.450 358 F HA 0.151 4.678 4.527 0.001 0.000 0.339 358 F C 0.935 176.748 175.800 0.021 0.000 1.146 358 F CA 0.373 58.383 58.000 0.016 0.000 1.267 358 F CB 0.658 39.664 39.000 0.010 0.000 1.178 358 F HN 0.374 nan 8.300 nan 0.000 0.585 359 D N 1.508 122.045 120.400 0.229 0.000 2.369 359 D HA 0.046 4.686 4.640 0.001 0.000 0.212 359 D C 0.032 176.415 176.300 0.139 0.000 1.326 359 D CA -0.204 53.879 54.000 0.138 0.000 0.933 359 D CB 0.728 41.574 40.800 0.076 0.000 1.516 359 D HN 0.667 nan 8.370 nan 0.000 0.557 360 E N 1.362 121.630 120.200 0.113 0.000 2.204 360 E HA -0.148 4.202 4.350 0.001 0.000 0.194 360 E C 0.794 177.438 176.600 0.073 0.000 0.989 360 E CA 1.158 57.610 56.400 0.086 0.000 0.824 360 E CB 0.564 30.299 29.700 0.059 0.000 0.756 360 E HN 0.543 nan 8.360 nan 0.000 0.477 361 E N 0.695 120.936 120.200 0.069 0.000 2.086 361 E HA -0.095 4.255 4.350 0.001 0.000 0.190 361 E C 2.024 178.675 176.600 0.086 0.000 0.975 361 E CA 0.339 56.779 56.400 0.066 0.000 0.813 361 E CB -0.036 29.690 29.700 0.043 0.000 0.768 361 E HN 0.091 nan 8.360 nan 0.000 0.457 362 Q N 0.745 120.591 119.800 0.076 0.000 2.084 362 Q HA -0.187 4.154 4.340 0.001 0.000 0.202 362 Q C 0.881 177.047 176.000 0.276 0.000 0.978 362 Q CA 1.346 57.196 55.803 0.079 0.000 0.844 362 Q CB 0.047 28.757 28.738 -0.047 0.000 0.898 362 Q HN 0.243 nan 8.270 nan 0.000 0.426 363 D N -0.346 120.227 120.400 0.288 0.000 2.363 363 D HA 0.070 4.711 4.640 0.001 0.000 0.226 363 D C 0.170 176.598 176.300 0.213 0.000 1.020 363 D CA 0.751 54.952 54.000 0.335 0.000 0.892 363 D CB -0.006 40.925 40.800 0.218 0.000 0.900 363 D HN 0.275 nan 8.370 nan 0.000 0.531 364 A N 0.494 123.417 122.820 0.171 0.000 2.312 364 A HA -0.204 4.116 4.320 0.001 0.000 0.286 364 A C 1.728 179.311 177.584 -0.002 0.000 1.425 364 A CA 0.764 52.867 52.037 0.110 0.000 0.748 364 A CB -1.960 17.137 19.000 0.161 0.000 1.126 364 A HN 0.366 nan 8.150 nan 0.000 0.368 365 V N -1.779 118.094 119.914 -0.070 0.000 2.667 365 V HA -0.173 3.948 4.120 0.001 0.000 0.252 365 V C 2.006 178.006 176.094 -0.156 0.000 1.065 365 V CA 2.486 64.600 62.300 -0.311 0.000 1.083 365 V CB -0.739 30.825 31.823 -0.431 0.000 0.692 365 V HN 0.931 nan 8.190 nan 0.000 0.468 366 H N 1.843 120.848 119.070 -0.108 0.000 2.390 366 H HA -0.154 4.403 4.556 0.001 0.000 0.298 366 H C 2.130 177.428 175.328 -0.050 0.000 1.106 366 H CA 2.439 58.456 56.048 -0.053 0.000 1.297 366 H CB -0.379 29.374 29.762 -0.015 0.000 1.375 366 H HN 0.653 nan 8.280 nan 0.000 0.509 367 E N -0.491 119.672 120.200 -0.062 0.000 2.267 367 E HA -0.129 4.221 4.350 0.001 0.000 0.197 367 E C 0.443 177.011 176.600 -0.053 0.000 0.998 367 E CA 1.065 57.410 56.400 -0.092 0.000 0.830 367 E CB 0.080 29.745 29.700 -0.057 0.000 0.751 367 E HN 0.561 nan 8.360 nan 0.000 0.491 368 D N -0.071 120.283 120.400 -0.077 0.000 2.460 368 D HA 0.079 4.720 4.640 0.001 0.000 0.229 368 D C 1.013 177.338 176.300 0.042 0.000 1.170 368 D CA -0.003 53.984 54.000 -0.023 0.000 0.827 368 D CB 0.170 40.878 40.800 -0.152 0.000 0.973 368 D HN -0.012 nan 8.370 nan 0.000 0.496 369 R N -0.217 120.290 120.500 0.012 0.000 2.127 369 R HA -0.090 4.251 4.340 0.001 0.000 0.238 369 R C 1.337 177.637 176.300 -0.000 0.000 1.134 369 R CA 1.050 57.159 56.100 0.014 0.000 0.975 369 R CB -0.013 30.246 30.300 -0.068 0.000 0.865 369 R HN 0.330 nan 8.270 nan 0.000 0.447 370 H N -0.713 118.429 119.070 0.119 0.000 2.539 370 H HA 0.168 4.724 4.556 0.001 0.000 0.269 370 H C 0.477 175.823 175.328 0.030 0.000 0.980 370 H CA 0.415 56.497 56.048 0.055 0.000 1.152 370 H CB 0.123 29.899 29.762 0.024 0.000 1.407 370 H HN 0.244 nan 8.280 nan 0.000 0.564 371 I N -3.623 117.050 120.570 0.172 0.000 3.042 371 I HA 0.385 4.555 4.170 0.001 0.000 0.310 371 I C -0.833 175.375 176.117 0.151 0.000 1.117 371 I CA -1.220 60.150 61.300 0.117 0.000 1.003 371 I CB 1.894 39.980 38.000 0.143 0.000 1.228 371 I HN -0.359 nan 8.210 nan 0.000 0.443 372 F N 3.028 123.042 119.950 0.107 0.000 2.429 372 F HA 0.466 4.994 4.527 0.001 0.000 0.348 372 F C -0.132 175.824 175.800 0.261 0.000 1.109 372 F CA 0.441 58.514 58.000 0.121 0.000 1.232 372 F CB 0.803 39.794 39.000 -0.014 0.000 1.157 372 F HN 0.525 nan 8.300 nan 0.000 0.564 373 Y N 1.106 121.687 120.300 0.468 0.000 2.609 373 Y HA 0.588 5.138 4.550 0.001 0.000 0.336 373 Y C -1.830 174.307 175.900 0.395 0.000 1.129 373 Y CA -2.186 56.131 58.100 0.362 0.000 1.040 373 Y CB 0.492 39.074 38.460 0.203 0.000 1.310 373 Y HN 0.445 nan 8.280 nan 0.000 0.460 374 L N 3.048 124.590 121.223 0.533 0.000 2.369 374 L HA 0.428 4.768 4.340 0.001 0.000 0.279 374 L C 0.705 177.800 176.870 0.375 0.000 1.108 374 L CA 0.969 55.930 54.840 0.202 0.000 0.852 374 L CB 0.824 43.005 42.059 0.204 0.000 1.169 374 L HN 0.887 nan 8.230 nan 0.000 0.452 375 S N 2.566 118.308 115.700 0.070 0.000 2.502 375 S HA 0.333 4.804 4.470 0.001 0.000 0.215 375 S C 0.461 174.836 174.600 -0.376 0.000 1.009 375 S CA -0.124 58.115 58.200 0.064 0.000 0.908 375 S CB -0.187 63.007 63.200 -0.009 0.000 0.801 375 S HN 0.715 nan 8.310 nan 0.000 0.505 376 N N -0.590 117.803 118.700 -0.511 0.000 4.107 376 N HA 0.347 5.087 4.740 0.001 0.000 0.213 376 N C -2.406 172.898 175.510 -0.344 0.000 1.216 376 N CA -0.428 52.136 53.050 -0.810 0.000 0.925 376 N CB 0.719 38.917 38.487 -0.481 0.000 1.541 376 N HN 0.186 nan 8.380 nan 0.000 0.524 377 I N 1.225 121.675 120.570 -0.201 0.000 2.406 377 I HA 0.435 4.606 4.170 0.001 0.000 0.290 377 I C -0.465 175.620 176.117 -0.054 0.000 0.999 377 I CA -0.506 60.777 61.300 -0.027 0.000 1.124 377 I CB 1.862 39.929 38.000 0.112 0.000 1.289 377 I HN 0.420 nan 8.210 nan 0.000 0.441 378 E N 5.493 125.663 120.200 -0.051 0.000 2.278 378 E HA 0.320 4.671 4.350 0.001 0.000 0.272 378 E C -0.883 175.703 176.600 -0.022 0.000 0.890 378 E CA -0.653 55.722 56.400 -0.042 0.000 0.770 378 E CB 1.238 30.901 29.700 -0.062 0.000 1.212 378 E HN 0.664 nan 8.360 nan 0.000 0.415 379 N N 4.260 122.952 118.700 -0.013 0.000 2.714 379 N HA -0.241 4.499 4.740 0.001 0.000 0.253 379 N C -0.716 174.794 175.510 -0.000 0.000 1.024 379 N CA 0.752 53.798 53.050 -0.006 0.000 0.726 379 N CB -0.906 37.577 38.487 -0.007 0.000 0.908 379 N HN 0.708 nan 8.380 nan 0.000 0.542 380 N N -3.533 115.169 118.700 0.003 0.000 2.708 380 N HA -0.198 4.542 4.740 0.001 0.000 0.251 380 N C -0.890 174.628 175.510 0.013 0.000 1.123 380 N CA 1.273 54.329 53.050 0.010 0.000 0.739 380 N CB -0.994 37.500 38.487 0.011 0.000 1.113 380 N HN 0.283 nan 8.380 nan 0.000 0.561 381 V N 0.994 120.911 119.914 0.005 0.000 2.448 381 V HA 0.301 4.421 4.120 0.001 0.000 0.295 381 V C 0.810 176.896 176.094 -0.012 0.000 1.025 381 V CA -0.707 61.599 62.300 0.010 0.000 0.859 381 V CB 2.138 33.967 31.823 0.010 0.000 0.988 381 V HN 0.051 nan 8.190 nan 0.000 0.431 382 R N 2.990 123.490 120.500 -0.000 0.000 2.389 382 R HA 0.401 4.741 4.340 0.001 0.000 0.295 382 R C -0.302 175.869 176.300 -0.216 0.000 1.075 382 R CA -0.221 55.811 56.100 -0.114 0.000 1.005 382 R CB 1.009 31.265 30.300 -0.073 0.000 0.987 382 R HN 0.692 nan 8.270 nan 0.000 0.452 383 E N 2.166 122.159 120.200 -0.346 0.000 2.191 383 E HA 0.232 4.582 4.350 0.001 0.000 0.278 383 E C -1.239 175.065 176.600 -0.493 0.000 0.972 383 E CA -0.512 55.725 56.400 -0.270 0.000 0.804 383 E CB 1.307 30.909 29.700 -0.164 0.000 1.110 383 E HN 0.380 nan 8.360 nan 0.000 0.394 384 Y N 0.483 120.783 120.300 -0.000 0.000 2.393 384 Y HA 0.189 4.740 4.550 0.001 0.000 0.341 384 Y C -0.047 175.797 175.900 -0.094 0.000 0.988 384 Y CA -1.011 57.087 58.100 -0.002 0.000 1.078 384 Y CB 1.241 39.748 38.460 0.077 0.000 1.203 384 Y HN 0.596 nan 8.280 nan 0.000 0.453 385 H N 3.678 122.577 119.070 -0.284 0.000 2.803 385 H HA 0.368 4.924 4.556 0.001 0.000 0.330 385 H C -0.486 174.663 175.328 -0.298 0.000 1.057 385 H CA -0.444 55.327 56.048 -0.461 0.000 1.458 385 H CB 0.614 29.638 29.762 -1.230 0.000 1.470 385 H HN 0.607 nan 8.280 nan 0.000 0.560 386 R N 4.942 124.911 120.500 -0.885 0.000 2.598 386 R HA 0.290 4.630 4.340 0.001 0.000 0.279 386 R C -2.633 173.021 176.300 -1.077 0.000 0.984 386 R CA -2.234 53.347 56.100 -0.865 0.000 0.999 386 R CB 0.491 30.513 30.300 -0.462 0.000 1.114 386 R HN 0.594 nan 8.270 nan 0.000 0.493 387 P HA -0.120 nan 4.420 nan 0.000 0.262 387 P C -0.209 176.883 177.300 -0.346 0.000 1.182 387 P CA 0.453 63.269 63.100 -0.473 0.000 0.761 387 P CB 0.373 31.816 31.700 -0.429 0.000 0.795 388 E N 0.000 120.059 120.200 -0.234 0.000 2.725 388 E HA 0.000 4.351 4.350 0.001 0.000 0.291 388 E CA 0.000 56.283 56.400 -0.195 0.000 0.976 388 E CB 0.000 29.602 29.700 -0.163 0.000 0.812 388 E HN 0.000 nan 8.360 nan 0.000 0.440