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 3d3u_1_A DATA FIRST_RESID 2 DATA SEQUENCE QWQELYRQRV CSADEAVVDS LKPGTKVVFG HAAAAPVRFS QAMYRQREKL DATA SEQUENCE ENITVFHMLY FGDAPHLAPE MRSHVHPTLX XXXXXXXXXX XXXXXXXXXC DATA SEQUENCE HFHEVPELFR QGFFPLDVAV VQVSTPNEEG YCSFGVSCDY TKAAAECAPV DATA SEQUENCE VVAEVNKQMP FIGGENLIHI SKLTHIIEVD EPIAEVLPXX GSDLELRIGQ DATA SEQUENCE NCASLIKDGD TLQLGIGGIP DAVLRALEGH KDLGIHTEMF TDGVMRMIRK DATA SEQUENCE GIINGKKKTL HPEKVVTSLI FGSKELYDFV NNNPVIECYP VDYINNPDVI DATA SEQUENCE GKNDRMVSIN SCLEMDLMGQ AXXXXXXXXX XXXXXGQVDF LRGAKRSKGG DATA SEQUENCE ISIMAFPSTA KKGTESRIVP ILKXXXXXXT GRNEVDYVVT EYGVARLRGA DATA SEQUENCE TLRQRAEALT AIAHPDFRPA LEEEIRRRF 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.959 176.000 -0.069 0.000 1.003 2 Q CA 0.000 55.706 55.803 -0.161 0.000 1.022 2 Q CB 0.000 28.618 28.738 -0.199 0.000 1.108 3 W N 2.165 123.476 121.300 0.018 0.000 2.808 3 W HA 0.025 4.698 4.660 0.022 0.000 0.266 3 W C 0.984 177.527 176.519 0.039 0.000 1.247 3 W CA 0.712 58.077 57.345 0.034 0.000 1.440 3 W CB -0.095 29.391 29.460 0.043 0.000 1.040 3 W HN 0.823 nan 8.180 nan 0.000 0.606 4 Q N 1.571 121.026 119.800 -0.575 0.000 2.297 4 Q HA -0.249 4.104 4.340 0.021 0.000 0.208 4 Q C 1.432 177.385 176.000 -0.079 0.000 0.981 4 Q CA 1.900 57.474 55.803 -0.382 0.000 0.876 4 Q CB -0.534 27.744 28.738 -0.765 0.000 0.921 4 Q HN 0.256 nan 8.270 nan 0.000 0.446 5 E N 0.988 121.138 120.200 -0.083 0.000 2.216 5 E HA -0.051 4.312 4.350 0.021 0.000 0.192 5 E C 1.724 178.357 176.600 0.055 0.000 0.988 5 E CA 0.311 56.701 56.400 -0.016 0.000 0.834 5 E CB -0.113 29.565 29.700 -0.036 0.000 0.772 5 E HN 0.290 nan 8.360 nan 0.000 0.479 6 L N -0.255 121.030 121.223 0.105 0.000 2.072 6 L HA -0.067 4.286 4.340 0.021 0.000 0.205 6 L C 1.991 178.954 176.870 0.154 0.000 1.079 6 L CA 1.475 56.390 54.840 0.125 0.000 0.752 6 L CB -0.772 41.383 42.059 0.161 0.000 0.906 6 L HN 0.276 nan 8.230 nan 0.000 0.436 7 Y N -0.204 120.159 120.300 0.105 0.000 2.081 7 Y HA -0.333 4.230 4.550 0.021 0.000 0.280 7 Y C 2.680 178.609 175.900 0.047 0.000 1.163 7 Y CA 1.676 59.838 58.100 0.103 0.000 1.135 7 Y CB -0.011 38.538 38.460 0.150 0.000 0.970 7 Y HN 0.031 nan 8.280 nan 0.000 0.498 8 R N 0.374 121.022 120.500 0.246 0.000 2.081 8 R HA -0.193 4.160 4.340 0.021 0.000 0.235 8 R C 2.241 178.573 176.300 0.053 0.000 1.131 8 R CA 1.738 57.924 56.100 0.143 0.000 0.960 8 R CB -1.044 29.315 30.300 0.099 0.000 0.856 8 R HN 0.561 nan 8.270 nan 0.000 0.436 9 Q N 0.467 120.292 119.800 0.041 0.000 2.488 9 Q HA -0.076 4.277 4.340 0.021 0.000 0.211 9 Q C 0.771 176.767 176.000 -0.007 0.000 0.967 9 Q CA 1.096 56.909 55.803 0.017 0.000 0.926 9 Q CB 0.240 28.989 28.738 0.018 0.000 0.992 9 Q HN 0.134 nan 8.270 nan 0.000 0.506 10 R N -0.735 119.743 120.500 -0.036 0.000 2.487 10 R HA 0.203 4.556 4.340 0.021 0.000 0.272 10 R C 0.011 176.268 176.300 -0.071 0.000 0.928 10 R CA -0.076 55.985 56.100 -0.066 0.000 1.077 10 R CB 1.431 31.671 30.300 -0.100 0.000 1.265 10 R HN 0.032 nan 8.270 nan 0.000 0.537 11 V N 1.700 121.555 119.914 -0.098 0.000 2.572 11 V HA 0.263 4.396 4.120 0.021 0.000 0.291 11 V C 0.108 176.199 176.094 -0.005 0.000 1.039 11 V CA -0.261 61.986 62.300 -0.089 0.000 1.055 11 V CB 0.201 31.944 31.823 -0.132 0.000 0.969 11 V HN 0.485 nan 8.190 nan 0.000 0.482 12 C N 3.635 122.945 119.300 0.017 0.000 3.311 12 C HA 0.895 5.368 4.460 0.021 0.000 0.366 12 C C 0.321 175.322 174.990 0.019 0.000 1.694 12 C CA -0.147 58.889 59.018 0.029 0.000 1.244 12 C CB 0.981 28.753 27.740 0.054 0.000 2.038 12 C HN 1.114 nan 8.230 nan 0.000 0.436 13 S N 0.678 116.383 115.700 0.009 0.000 2.672 13 S HA 0.604 5.087 4.470 0.021 0.000 0.276 13 S C 1.052 175.648 174.600 -0.007 0.000 1.207 13 S CA 0.208 58.408 58.200 -0.001 0.000 1.002 13 S CB 1.142 64.334 63.200 -0.014 0.000 0.998 13 S HN 2.016 nan 8.310 nan 0.000 0.542 14 A N 1.250 124.063 122.820 -0.012 0.000 1.892 14 A HA -0.161 4.172 4.320 0.021 0.000 0.218 14 A C 1.616 179.123 177.584 -0.127 0.000 1.188 14 A CA 2.257 54.272 52.037 -0.037 0.000 0.631 14 A CB -1.536 17.435 19.000 -0.047 0.000 0.822 14 A HN 0.940 nan 8.150 nan 0.000 0.447 15 D N -0.644 119.691 120.400 -0.109 0.000 2.144 15 D HA -0.082 4.571 4.640 0.021 0.000 0.200 15 D C 1.983 178.212 176.300 -0.118 0.000 0.978 15 D CA 1.451 55.373 54.000 -0.130 0.000 0.833 15 D CB -0.166 40.584 40.800 -0.085 0.000 0.961 15 D HN 0.681 nan 8.370 nan 0.000 0.470 16 E N 0.630 120.783 120.200 -0.080 0.000 2.106 16 E HA -0.124 4.239 4.350 0.021 0.000 0.192 16 E C 2.117 178.647 176.600 -0.117 0.000 0.984 16 E CA 0.939 57.297 56.400 -0.069 0.000 0.806 16 E CB -0.097 29.585 29.700 -0.031 0.000 0.750 16 E HN 0.253 nan 8.360 nan 0.000 0.458 17 A N 1.133 123.877 122.820 -0.127 0.000 1.873 17 A HA -0.143 4.190 4.320 0.021 0.000 0.215 17 A C 2.541 180.029 177.584 -0.160 0.000 1.186 17 A CA 1.154 53.059 52.037 -0.220 0.000 0.616 17 A CB -0.834 18.135 19.000 -0.052 0.000 0.823 17 A HN 0.112 nan 8.150 nan 0.000 0.442 18 V N -0.181 119.597 119.914 -0.228 0.000 2.231 18 V HA -0.312 3.820 4.120 0.021 0.000 0.250 18 V C 2.602 178.620 176.094 -0.127 0.000 1.058 18 V CA 2.381 64.515 62.300 -0.276 0.000 1.022 18 V CB -0.945 30.623 31.823 -0.424 0.000 0.640 18 V HN 0.386 nan 8.190 nan 0.000 0.445 19 V N 0.004 119.841 119.914 -0.129 0.000 2.343 19 V HA -0.255 3.877 4.120 0.021 0.000 0.247 19 V C 2.149 178.207 176.094 -0.061 0.000 1.051 19 V CA 2.297 64.548 62.300 -0.081 0.000 1.036 19 V CB -0.672 31.110 31.823 -0.070 0.000 0.654 19 V HN 0.623 nan 8.190 nan 0.000 0.451 20 D N 0.008 120.353 120.400 -0.092 0.000 2.249 20 D HA -0.060 4.593 4.640 0.021 0.000 0.205 20 D C 2.269 178.546 176.300 -0.038 0.000 0.962 20 D CA 1.545 55.511 54.000 -0.057 0.000 0.860 20 D CB 0.112 40.889 40.800 -0.038 0.000 0.955 20 D HN 0.620 nan 8.370 nan 0.000 0.505 21 S N -0.269 115.379 115.700 -0.088 0.000 2.524 21 S HA 0.092 4.575 4.470 0.021 0.000 0.216 21 S C 1.063 175.708 174.600 0.073 0.000 0.987 21 S CA -0.218 57.995 58.200 0.020 0.000 0.909 21 S CB 0.063 63.277 63.200 0.023 0.000 0.781 21 S HN 0.078 nan 8.310 nan 0.000 0.521 22 L N 2.626 123.882 121.223 0.055 0.000 2.719 22 L HA 0.425 4.778 4.340 0.021 0.000 0.236 22 L C -0.501 176.394 176.870 0.042 0.000 1.221 22 L CA -0.652 54.233 54.840 0.074 0.000 1.048 22 L CB 0.390 42.504 42.059 0.091 0.000 1.364 22 L HN 0.009 nan 8.230 nan 0.000 0.447 23 K N 1.723 122.145 120.400 0.036 0.000 2.414 23 K HA 0.173 4.506 4.320 0.021 0.000 0.272 23 K C -2.166 174.444 176.600 0.017 0.000 0.993 23 K CA -2.041 54.259 56.287 0.022 0.000 0.964 23 K CB -0.087 32.425 32.500 0.019 0.000 0.925 23 K HN 0.040 nan 8.250 nan 0.000 0.487 24 P HA -0.128 nan 4.420 nan 0.000 0.265 24 P C 0.679 177.977 177.300 -0.003 0.000 1.167 24 P CA 1.056 64.158 63.100 0.003 0.000 0.760 24 P CB 0.249 31.949 31.700 -0.000 0.000 0.783 25 G N 1.455 110.248 108.800 -0.011 0.000 2.186 25 G HA2 -0.271 3.702 3.960 0.021 0.000 0.266 25 G HA3 -0.271 3.702 3.960 0.021 0.000 0.266 25 G C 0.302 175.193 174.900 -0.015 0.000 0.982 25 G CA 0.769 45.859 45.100 -0.016 0.000 0.670 25 G HN 0.794 nan 8.290 nan 0.000 0.533 26 T N -1.136 113.417 114.554 -0.002 0.000 2.918 26 T HA 0.560 4.923 4.350 0.021 0.000 0.302 26 T C 0.195 174.894 174.700 -0.002 0.000 1.045 26 T CA -0.043 62.054 62.100 -0.004 0.000 1.114 26 T CB 1.864 70.746 68.868 0.023 0.000 0.965 26 T HN 0.452 nan 8.240 nan 0.000 0.540 27 K N 0.901 121.274 120.400 -0.045 0.000 2.138 27 K HA 0.675 5.007 4.320 0.021 0.000 0.263 27 K C -0.400 176.226 176.600 0.043 0.000 0.965 27 K CA -0.961 55.317 56.287 -0.015 0.000 0.868 27 K CB 1.946 34.261 32.500 -0.308 0.000 1.083 27 K HN 0.596 nan 8.250 nan 0.000 0.443 28 V N -0.120 119.903 119.914 0.181 0.000 3.040 28 V HA 0.709 4.842 4.120 0.021 0.000 0.312 28 V C -1.350 174.887 176.094 0.238 0.000 1.115 28 V CA -0.689 61.709 62.300 0.164 0.000 0.998 28 V CB 2.161 34.075 31.823 0.152 0.000 1.042 28 V HN 0.458 nan 8.190 nan 0.000 0.433 29 V N 4.492 124.540 119.914 0.223 0.000 2.656 29 V HA 0.569 4.702 4.120 0.021 0.000 0.307 29 V C -0.579 175.723 176.094 0.347 0.000 1.051 29 V CA -0.364 62.090 62.300 0.257 0.000 0.893 29 V CB 1.783 33.726 31.823 0.200 0.000 0.999 29 V HN 0.850 nan 8.190 nan 0.000 0.426 30 F N 1.883 121.929 119.950 0.159 0.000 2.422 30 F HA 0.630 5.168 4.527 0.018 0.000 0.333 30 F C 1.203 177.079 175.800 0.127 0.000 1.095 30 F CA -0.952 57.094 58.000 0.075 0.000 1.038 30 F CB 1.884 40.897 39.000 0.021 0.000 1.156 30 F HN 0.643 nan 8.300 nan 0.000 0.483 31 G N 1.056 109.976 108.800 0.200 0.000 2.636 31 G HA2 0.252 4.225 3.960 0.021 0.000 0.246 31 G HA3 0.252 4.225 3.960 0.021 0.000 0.246 31 G C -0.910 174.036 174.900 0.077 0.000 1.216 31 G CA -0.188 44.924 45.100 0.020 0.000 0.854 31 G HN 0.779 nan 8.290 nan 0.000 0.572 32 H N -0.491 118.444 119.070 -0.225 0.000 2.812 32 H HA 0.775 5.343 4.556 0.020 0.000 0.355 32 H C 0.579 175.775 175.328 -0.219 0.000 1.207 32 H CA 0.067 56.039 56.048 -0.126 0.000 1.217 32 H CB 1.009 30.822 29.762 0.084 0.000 1.874 32 H HN 1.687 nan 8.280 nan 0.000 0.581 33 A N 0.567 122.921 122.820 -0.777 0.000 5.054 33 A HA -0.190 4.143 4.320 0.021 0.000 0.273 33 A C 1.449 178.548 177.584 -0.808 0.000 2.204 33 A CA 2.156 53.415 52.037 -1.297 0.000 0.716 33 A CB -2.274 16.092 19.000 -1.057 0.000 1.109 33 A HN 1.798 nan 8.150 nan 0.000 0.333 34 A N -0.786 121.881 122.820 -0.255 0.000 2.307 34 A HA 0.672 5.005 4.320 0.021 0.000 0.218 34 A C 1.555 179.109 177.584 -0.050 0.000 1.228 34 A CA 1.443 53.535 52.037 0.092 0.000 0.857 34 A CB -0.696 18.433 19.000 0.216 0.000 0.897 34 A HN 2.386 nan 8.150 nan 0.000 0.495 35 A N -0.615 122.141 122.820 -0.106 0.000 2.503 35 A HA 0.670 5.003 4.320 0.021 0.000 0.263 35 A C 1.021 178.562 177.584 -0.071 0.000 1.258 35 A CA 0.449 52.440 52.037 -0.077 0.000 0.936 35 A CB -0.516 18.454 19.000 -0.050 0.000 1.070 35 A HN 0.815 nan 8.150 nan 0.000 0.522 36 A N 1.567 124.337 122.820 -0.083 0.000 2.488 36 A HA 0.531 4.864 4.320 0.021 0.000 0.249 36 A C -2.519 175.009 177.584 -0.093 0.000 1.083 36 A CA -0.914 51.081 52.037 -0.069 0.000 0.768 36 A CB -0.202 18.770 19.000 -0.046 0.000 1.017 36 A HN 0.185 nan 8.150 nan 0.000 0.496 37 P HA 0.184 nan 4.420 nan 0.000 0.219 37 P C 0.603 177.792 177.300 -0.185 0.000 1.847 37 P CA -0.264 62.707 63.100 -0.214 0.000 1.110 37 P CB 0.901 32.394 31.700 -0.345 0.000 1.839 38 V N 3.420 123.290 119.914 -0.072 0.000 2.515 38 V HA -0.227 3.906 4.120 0.021 0.000 0.250 38 V C 2.115 178.210 176.094 0.001 0.000 1.058 38 V CA 1.802 64.089 62.300 -0.022 0.000 1.064 38 V CB -0.537 31.289 31.823 0.005 0.000 0.675 38 V HN 0.138 nan 8.190 nan 0.000 0.461 39 R N -0.437 120.068 120.500 0.008 0.000 2.091 39 R HA -0.105 4.247 4.340 0.021 0.000 0.238 39 R C 1.972 178.297 176.300 0.043 0.000 1.136 39 R CA 2.366 58.480 56.100 0.024 0.000 0.959 39 R CB -1.109 29.208 30.300 0.029 0.000 0.856 39 R HN 0.644 nan 8.270 nan 0.000 0.437 40 F N 0.331 120.220 119.950 -0.100 0.000 2.134 40 F HA -0.215 4.324 4.527 0.019 0.000 0.299 40 F C 2.549 178.329 175.800 -0.033 0.000 1.097 40 F CA 1.824 59.765 58.000 -0.099 0.000 1.264 40 F CB -0.500 38.373 39.000 -0.211 0.000 1.001 40 F HN 0.042 nan 8.300 nan 0.000 0.479 41 S N -0.447 115.357 115.700 0.173 0.000 2.370 41 S HA -0.292 4.191 4.470 0.021 0.000 0.226 41 S C 2.049 176.738 174.600 0.147 0.000 1.033 41 S CA 1.716 60.092 58.200 0.293 0.000 1.011 41 S CB -0.412 62.958 63.200 0.284 0.000 0.852 41 S HN 0.542 nan 8.310 nan 0.000 0.457 42 Q N 0.704 120.536 119.800 0.054 0.000 2.030 42 Q HA -0.009 4.343 4.340 0.021 0.000 0.204 42 Q C 2.316 178.339 176.000 0.039 0.000 0.986 42 Q CA 2.032 57.850 55.803 0.026 0.000 0.843 42 Q CB -0.662 28.070 28.738 -0.010 0.000 0.904 42 Q HN 0.665 nan 8.270 nan 0.000 0.420 43 A N -0.391 122.398 122.820 -0.052 0.000 2.019 43 A HA -0.180 4.153 4.320 0.021 0.000 0.219 43 A C 1.990 179.493 177.584 -0.134 0.000 1.164 43 A CA 1.516 53.478 52.037 -0.125 0.000 0.644 43 A CB -0.494 18.363 19.000 -0.238 0.000 0.805 43 A HN 0.446 nan 8.150 nan 0.000 0.449 44 M N -2.546 116.989 119.600 -0.109 0.000 2.175 44 M HA -0.087 4.406 4.480 0.021 0.000 0.264 44 M C 2.142 178.457 176.300 0.026 0.000 1.063 44 M CA 1.563 56.842 55.300 -0.035 0.000 1.119 44 M CB -0.435 32.239 32.600 0.123 0.000 1.377 44 M HN 0.592 nan 8.290 nan 0.000 0.415 45 Y N 1.458 121.752 120.300 -0.010 0.000 2.030 45 Y HA -0.315 4.248 4.550 0.022 0.000 0.274 45 Y C 2.478 178.342 175.900 -0.060 0.000 1.153 45 Y CA 1.969 60.055 58.100 -0.023 0.000 1.115 45 Y CB -0.262 38.186 38.460 -0.019 0.000 0.969 45 Y HN 0.054 nan 8.280 nan 0.000 0.488 46 R N -0.505 120.072 120.500 0.129 0.000 2.103 46 R HA -0.205 4.147 4.340 0.021 0.000 0.242 46 R C 1.642 177.871 176.300 -0.119 0.000 1.142 46 R CA 1.600 57.706 56.100 0.009 0.000 0.960 46 R CB -0.374 29.945 30.300 0.033 0.000 0.858 46 R HN 0.444 nan 8.270 nan 0.000 0.439 47 Q N 0.662 120.384 119.800 -0.130 0.000 2.280 47 Q HA 0.003 4.356 4.340 0.021 0.000 0.202 47 Q C 1.577 177.452 176.000 -0.207 0.000 0.903 47 Q CA 0.215 55.929 55.803 -0.148 0.000 0.948 47 Q CB 0.316 28.976 28.738 -0.130 0.000 1.058 47 Q HN 0.472 nan 8.270 nan 0.000 0.493 48 R N 0.436 120.749 120.500 -0.311 0.000 2.170 48 R HA -0.144 4.209 4.340 0.021 0.000 0.242 48 R C 0.859 176.740 176.300 -0.699 0.000 1.145 48 R CA 1.328 57.130 56.100 -0.497 0.000 0.984 48 R CB -0.180 29.744 30.300 -0.627 0.000 0.869 48 R HN 0.199 nan 8.270 nan 0.000 0.455 49 E N 1.255 121.199 120.200 -0.427 0.000 2.371 49 E HA -0.052 4.311 4.350 0.021 0.000 0.194 49 E C 1.238 177.755 176.600 -0.139 0.000 1.012 49 E CA 0.698 56.927 56.400 -0.286 0.000 0.860 49 E CB 0.127 29.724 29.700 -0.170 0.000 0.811 49 E HN 0.578 nan 8.360 nan 0.000 0.502 50 K N 0.291 120.610 120.400 -0.135 0.000 2.334 50 K HA 0.126 4.459 4.320 0.021 0.000 0.195 50 K C 0.526 177.117 176.600 -0.016 0.000 1.045 50 K CA -0.035 56.219 56.287 -0.056 0.000 1.004 50 K CB 0.516 32.981 32.500 -0.058 0.000 0.837 50 K HN -0.049 nan 8.250 nan 0.000 0.510 51 L N 2.093 123.301 121.223 -0.025 0.000 2.397 51 L HA 0.131 4.483 4.340 0.021 0.000 0.271 51 L C 1.210 178.164 176.870 0.141 0.000 1.148 51 L CA 0.724 55.590 54.840 0.044 0.000 0.825 51 L CB 0.376 42.455 42.059 0.033 0.000 1.117 51 L HN 0.110 nan 8.230 nan 0.000 0.456 52 E N 1.897 122.135 120.200 0.063 0.000 3.172 52 E HA 0.164 4.527 4.350 0.021 0.000 0.339 52 E C -0.060 176.523 176.600 -0.030 0.000 0.677 52 E CA -0.011 56.403 56.400 0.023 0.000 1.512 52 E CB 0.290 29.993 29.700 0.005 0.000 2.231 52 E HN 0.493 nan 8.360 nan 0.000 0.534 53 N N 2.020 120.696 118.700 -0.039 0.000 3.301 53 N HA 0.218 4.971 4.740 0.021 0.000 0.289 53 N C -0.535 174.938 175.510 -0.060 0.000 1.343 53 N CA 0.074 53.076 53.050 -0.080 0.000 1.136 53 N CB 0.566 39.014 38.487 -0.065 0.000 1.402 53 N HN 0.182 nan 8.380 nan 0.000 0.516 54 I N 1.049 121.585 120.570 -0.058 0.000 2.342 54 I HA 0.214 4.397 4.170 0.021 0.000 0.291 54 I C 0.719 176.830 176.117 -0.010 0.000 1.010 54 I CA -0.178 61.117 61.300 -0.007 0.000 1.308 54 I CB 0.908 38.928 38.000 0.032 0.000 1.400 54 I HN -0.069 nan 8.210 nan 0.000 0.488 55 T N 5.868 120.450 114.554 0.046 0.000 2.795 55 T HA 0.416 4.779 4.350 0.021 0.000 0.282 55 T C -0.180 174.583 174.700 0.105 0.000 0.980 55 T CA -0.416 61.746 62.100 0.102 0.000 1.012 55 T CB 2.154 71.151 68.868 0.215 0.000 0.936 55 T HN 0.461 nan 8.240 nan 0.000 0.457 56 V N 5.057 124.958 119.914 -0.022 0.000 2.513 56 V HA 0.795 4.928 4.120 0.021 0.000 0.299 56 V C -1.294 174.679 176.094 -0.203 0.000 1.035 56 V CA -1.064 61.131 62.300 -0.175 0.000 0.889 56 V CB 1.223 32.689 31.823 -0.596 0.000 0.988 56 V HN 0.801 nan 8.190 nan 0.000 0.440 57 F N 8.153 127.920 119.950 -0.305 0.000 2.469 57 F HA 0.851 5.393 4.527 0.025 0.000 0.332 57 F C -0.155 175.509 175.800 -0.227 0.000 1.103 57 F CA 0.149 57.876 58.000 -0.456 0.000 0.979 57 F CB 0.998 39.459 39.000 -0.899 0.000 1.137 57 F HN 0.932 nan 8.300 nan 0.000 0.463 58 H N 4.032 122.158 119.070 -1.573 0.000 2.865 58 H HA 0.415 4.981 4.556 0.017 0.000 0.265 58 H C -1.335 173.434 175.328 -0.932 0.000 1.477 58 H CA -0.997 54.381 56.048 -1.115 0.000 1.157 58 H CB 1.273 30.879 29.762 -0.260 0.000 1.858 58 H HN 0.703 nan 8.280 nan 0.000 0.594 59 M N -0.280 119.326 119.600 0.010 0.000 2.337 59 M HA 0.297 4.790 4.480 0.021 0.000 0.277 59 M C -0.526 175.959 176.300 0.307 0.000 2.156 59 M CA -0.534 54.808 55.300 0.070 0.000 1.731 59 M CB 0.598 33.221 32.600 0.039 0.000 1.843 59 M HN 0.198 nan 8.290 nan 0.000 0.885 60 L N 2.991 124.392 121.223 0.296 0.000 2.418 60 L HA 0.148 4.501 4.340 0.021 0.000 0.274 60 L C -1.277 175.478 176.870 -0.191 0.000 1.135 60 L CA 0.266 55.036 54.840 -0.116 0.000 0.870 60 L CB -0.728 40.997 42.059 -0.556 0.000 1.154 60 L HN 0.453 nan 8.230 nan 0.000 0.462 61 Y N 1.291 121.446 120.300 -0.242 0.000 2.341 61 Y HA 0.533 5.090 4.550 0.012 0.000 0.338 61 Y C -0.824 174.995 175.900 -0.135 0.000 0.965 61 Y CA -1.643 56.299 58.100 -0.264 0.000 1.108 61 Y CB 0.574 38.945 38.460 -0.148 0.000 1.180 61 Y HN 0.256 nan 8.280 nan 0.000 0.458 62 F N 4.238 124.129 119.950 -0.098 0.000 2.335 62 F HA 0.529 5.064 4.527 0.012 0.000 0.365 62 F C 1.084 176.902 175.800 0.030 0.000 1.122 62 F CA -0.143 57.788 58.000 -0.115 0.000 1.151 62 F CB 1.233 40.133 39.000 -0.167 0.000 1.282 62 F HN 1.074 nan 8.300 nan 0.000 0.513 63 G N 1.834 110.811 108.800 0.295 0.000 2.339 63 G HA2 -0.279 3.694 3.960 0.021 0.000 0.209 63 G HA3 -0.279 3.694 3.960 0.021 0.000 0.209 63 G C 0.193 175.169 174.900 0.126 0.000 1.015 63 G CA -0.613 44.592 45.100 0.174 0.000 0.635 63 G HN 0.519 nan 8.290 nan 0.000 0.499 64 D N 2.138 122.625 120.400 0.147 0.000 3.402 64 D HA 0.249 4.902 4.640 0.021 0.000 0.241 64 D C 1.654 177.846 176.300 -0.181 0.000 1.185 64 D CA 1.142 55.138 54.000 -0.007 0.000 1.661 64 D CB -0.298 40.534 40.800 0.053 0.000 1.198 64 D HN 0.727 nan 8.370 nan 0.000 0.553 65 A N 3.697 126.434 122.820 -0.138 0.000 1.833 65 A HA -0.002 4.330 4.320 0.021 0.000 0.215 65 A C -1.210 176.166 177.584 -0.345 0.000 1.275 65 A CA 0.050 51.974 52.037 -0.189 0.000 0.602 65 A CB -1.190 17.745 19.000 -0.109 0.000 0.929 65 A HN 0.331 nan 8.150 nan 0.000 0.462 66 P HA -0.102 nan 4.420 nan 0.000 0.197 66 P C -0.640 176.607 177.300 -0.088 0.000 1.121 66 P CA 1.378 64.435 63.100 -0.072 0.000 1.318 66 P CB -0.420 31.319 31.700 0.066 0.000 1.634 67 H N 0.436 119.574 119.070 0.113 0.000 3.337 67 H HA 0.073 4.642 4.556 0.021 0.000 0.222 67 H C 1.100 176.483 175.328 0.092 0.000 0.942 67 H CA -0.158 55.965 56.048 0.125 0.000 1.006 67 H CB -0.221 29.596 29.762 0.093 0.000 1.252 67 H HN 0.119 nan 8.280 nan 0.000 0.624 68 L N 2.229 123.540 121.223 0.146 0.000 2.629 68 L HA 0.495 4.848 4.340 0.021 0.000 0.230 68 L C 0.684 177.601 176.870 0.077 0.000 1.151 68 L CA -0.045 54.844 54.840 0.083 0.000 0.924 68 L CB -1.134 40.942 42.059 0.028 0.000 1.137 68 L HN 0.133 nan 8.230 nan 0.000 0.457 69 A N 0.410 123.295 122.820 0.109 0.000 2.492 69 A HA 0.342 4.674 4.320 0.021 0.000 0.254 69 A C -1.182 176.484 177.584 0.137 0.000 1.091 69 A CA -0.743 51.374 52.037 0.133 0.000 0.768 69 A CB -0.202 18.942 19.000 0.240 0.000 1.028 69 A HN 0.220 nan 8.150 nan 0.000 0.498 70 P HA -0.239 nan 4.420 nan 0.000 0.217 70 P C 1.156 178.522 177.300 0.109 0.000 1.148 70 P CA 1.735 64.887 63.100 0.087 0.000 0.834 70 P CB 0.128 31.867 31.700 0.065 0.000 0.783 71 E N -1.175 119.102 120.200 0.127 0.000 2.418 71 E HA -0.090 4.272 4.350 0.021 0.000 0.197 71 E C 1.454 178.155 176.600 0.169 0.000 1.026 71 E CA 0.841 57.311 56.400 0.116 0.000 0.862 71 E CB -0.903 28.839 29.700 0.070 0.000 0.799 71 E HN 0.224 nan 8.360 nan 0.000 0.518 72 M N 1.102 120.813 119.600 0.185 0.000 2.460 72 M HA -0.023 4.470 4.480 0.021 0.000 0.263 72 M C 1.232 177.695 176.300 0.273 0.000 1.071 72 M CA 0.364 55.813 55.300 0.249 0.000 1.096 72 M CB -1.243 31.501 32.600 0.240 0.000 1.408 72 M HN 0.042 nan 8.290 nan 0.000 0.463 73 R N 2.007 122.638 120.500 0.217 0.000 2.485 73 R HA -0.003 4.350 4.340 0.021 0.000 0.304 73 R C 0.986 177.313 176.300 0.045 0.000 0.934 73 R CA 1.166 57.402 56.100 0.228 0.000 1.102 73 R CB 0.203 30.570 30.300 0.111 0.000 0.906 73 R HN 0.534 nan 8.270 nan 0.000 0.407 74 S N 1.606 117.345 115.700 0.066 0.000 2.691 74 S HA -0.237 4.246 4.470 0.021 0.000 0.262 74 S C 0.521 174.828 174.600 -0.488 0.000 1.284 74 S CA 1.231 59.262 58.200 -0.283 0.000 1.372 74 S CB -1.620 61.388 63.200 -0.321 0.000 1.693 74 S HN 0.920 nan 8.310 nan 0.000 0.647 75 H N 0.148 119.167 119.070 -0.085 0.000 2.379 75 H HA 0.621 5.189 4.556 0.020 0.000 0.308 75 H C 1.139 176.394 175.328 -0.120 0.000 1.047 75 H CA 1.279 57.273 56.048 -0.089 0.000 1.371 75 H CB 0.455 30.191 29.762 -0.043 0.000 1.449 75 H HN 0.841 nan 8.280 nan 0.000 0.564 76 V N 1.902 121.840 119.914 0.039 0.000 2.711 76 V HA 0.358 4.491 4.120 0.021 0.000 0.304 76 V C -1.641 174.536 176.094 0.139 0.000 1.097 76 V CA -0.773 61.527 62.300 -0.000 0.000 0.906 76 V CB 2.318 34.183 31.823 0.069 0.000 1.015 76 V HN 0.239 nan 8.190 nan 0.000 0.427 77 H N 6.453 125.532 119.070 0.016 0.000 2.529 77 H HA 0.700 5.270 4.556 0.023 0.000 0.348 77 H C -2.641 172.659 175.328 -0.047 0.000 1.152 77 H CA -2.266 53.780 56.048 -0.004 0.000 1.202 77 H CB 2.124 31.886 29.762 0.001 0.000 1.562 77 H HN 0.576 nan 8.280 nan 0.000 0.515 78 P HA 0.163 nan 4.420 nan 0.000 0.282 78 P C -0.581 176.686 177.300 -0.055 0.000 1.249 78 P CA -0.414 62.626 63.100 -0.099 0.000 0.806 78 P CB 1.219 32.820 31.700 -0.165 0.000 0.984 79 T N 1.521 116.027 114.554 -0.079 0.000 2.916 79 T HA 0.735 5.098 4.350 0.021 0.000 0.292 79 T C -0.042 174.656 174.700 -0.003 0.000 1.055 79 T CA -0.718 61.365 62.100 -0.028 0.000 1.009 79 T CB 1.269 70.138 68.868 0.002 0.000 1.118 79 T HN 0.430 nan 8.240 nan 0.000 0.497 102 H N 1.188 120.307 119.070 0.081 0.000 3.224 102 H HA 0.216 4.785 4.556 0.021 0.000 0.265 102 H C 1.247 176.715 175.328 0.233 0.000 1.461 102 H CA 0.014 56.167 56.048 0.175 0.000 1.509 102 H CB -0.035 29.828 29.762 0.167 0.000 1.686 102 H HN 0.514 nan 8.280 nan 0.000 0.514 103 F N 2.220 122.289 119.950 0.198 0.000 2.076 103 F HA -0.435 4.109 4.527 0.028 0.000 0.294 103 F C 2.609 178.493 175.800 0.141 0.000 1.078 103 F CA 1.868 59.961 58.000 0.154 0.000 1.247 103 F CB -0.031 39.085 39.000 0.193 0.000 0.984 103 F HN 0.786 nan 8.300 nan 0.000 0.491 104 H N -1.123 118.022 119.070 0.125 0.000 2.541 104 H HA -0.122 4.447 4.556 0.021 0.000 0.289 104 H C 1.322 176.650 175.328 0.001 0.000 1.054 104 H CA 1.489 57.521 56.048 -0.026 0.000 1.250 104 H CB -0.566 29.165 29.762 -0.051 0.000 1.369 104 H HN 0.465 nan 8.280 nan 0.000 0.578 105 E N 0.813 120.807 120.200 -0.343 0.000 2.474 105 E HA 0.014 4.376 4.350 0.021 0.000 0.194 105 E C 1.881 178.355 176.600 -0.210 0.000 1.041 105 E CA 0.455 56.666 56.400 -0.316 0.000 0.874 105 E CB 0.503 30.017 29.700 -0.310 0.000 0.914 105 E HN 0.381 nan 8.360 nan 0.000 0.498 106 V N 1.553 121.385 119.914 -0.137 0.000 2.231 106 V HA -0.239 3.894 4.120 0.021 0.000 0.248 106 V C -0.590 175.252 176.094 -0.421 0.000 1.054 106 V CA 1.989 64.145 62.300 -0.241 0.000 1.015 106 V CB -1.856 29.962 31.823 -0.009 0.000 0.638 106 V HN 0.160 nan 8.190 nan 0.000 0.444 107 P HA -0.230 nan 4.420 nan 0.000 0.219 107 P C 1.651 178.852 177.300 -0.165 0.000 1.158 107 P CA 1.825 64.863 63.100 -0.103 0.000 0.895 107 P CB -0.063 31.654 31.700 0.028 0.000 0.792 108 E N -1.317 118.809 120.200 -0.123 0.000 2.273 108 E HA -0.185 4.177 4.350 0.021 0.000 0.198 108 E C 1.702 178.293 176.600 -0.015 0.000 1.002 108 E CA 0.741 57.116 56.400 -0.042 0.000 0.828 108 E CB -0.967 28.733 29.700 -0.000 0.000 0.747 108 E HN 0.041 nan 8.360 nan 0.000 0.491 109 L N -0.464 120.610 121.223 -0.249 0.000 2.046 109 L HA -0.158 4.195 4.340 0.021 0.000 0.208 109 L C 1.759 178.589 176.870 -0.066 0.000 1.077 109 L CA 1.574 56.311 54.840 -0.171 0.000 0.747 109 L CB -0.855 40.838 42.059 -0.611 0.000 0.896 109 L HN 0.204 nan 8.230 nan 0.000 0.432 110 F N -0.683 119.322 119.950 0.092 0.000 2.128 110 F HA -0.042 4.496 4.527 0.019 0.000 0.295 110 F C 2.227 178.043 175.800 0.025 0.000 1.100 110 F CA 0.608 58.653 58.000 0.075 0.000 1.260 110 F CB -1.103 37.956 39.000 0.098 0.000 1.009 110 F HN -0.082 nan 8.300 nan 0.000 0.476 111 R N 0.380 120.979 120.500 0.165 0.000 2.391 111 R HA -0.007 4.346 4.340 0.021 0.000 0.225 111 R C 0.896 177.204 176.300 0.013 0.000 1.079 111 R CA 0.332 56.488 56.100 0.095 0.000 1.147 111 R CB -0.262 30.086 30.300 0.080 0.000 1.103 111 R HN 0.414 nan 8.270 nan 0.000 0.499 112 Q N -2.441 117.334 119.800 -0.041 0.000 1.818 112 Q HA 0.090 4.443 4.340 0.021 0.000 0.183 112 Q C 0.563 176.352 176.000 -0.351 0.000 0.734 112 Q CA 0.656 56.328 55.803 -0.218 0.000 0.833 112 Q CB 1.094 29.679 28.738 -0.255 0.000 1.217 112 Q HN 0.290 nan 8.270 nan 0.000 0.401 113 G N 0.607 109.311 108.800 -0.159 0.000 2.184 113 G HA2 -0.359 3.613 3.960 0.021 0.000 0.264 113 G HA3 -0.359 3.613 3.960 0.021 0.000 0.264 113 G C 0.494 175.312 174.900 -0.137 0.000 0.975 113 G CA 0.530 45.550 45.100 -0.133 0.000 0.642 113 G HN 0.403 nan 8.290 nan 0.000 0.536 114 F N -0.964 118.983 119.950 -0.004 0.000 2.111 114 F HA 0.027 4.567 4.527 0.022 0.000 0.300 114 F C 1.453 177.299 175.800 0.077 0.000 1.088 114 F CA 1.700 59.695 58.000 -0.008 0.000 1.243 114 F CB -0.138 38.819 39.000 -0.073 0.000 0.996 114 F HN 0.276 nan 8.300 nan 0.000 0.483 115 F N 2.640 122.652 119.950 0.104 0.000 2.443 115 F HA 0.389 4.932 4.527 0.025 0.000 0.369 115 F C -2.377 173.504 175.800 0.135 0.000 1.090 115 F CA -3.008 55.045 58.000 0.088 0.000 1.129 115 F CB 0.726 39.752 39.000 0.044 0.000 1.367 115 F HN -0.330 nan 8.300 nan 0.000 0.465 116 P HA -0.004 nan 4.420 nan 0.000 0.238 116 P C -0.113 176.948 177.300 -0.399 0.000 1.729 116 P CA 0.075 63.025 63.100 -0.250 0.000 1.055 116 P CB -0.263 31.317 31.700 -0.201 0.000 1.980 117 L N 0.106 121.121 121.223 -0.347 0.000 2.540 117 L HA 0.067 4.420 4.340 0.021 0.000 0.276 117 L C 0.574 177.348 176.870 -0.161 0.000 1.212 117 L CA 0.899 55.568 54.840 -0.286 0.000 0.893 117 L CB 0.354 42.340 42.059 -0.122 0.000 1.138 117 L HN -0.061 nan 8.230 nan 0.000 0.491 118 D N 2.882 123.204 120.400 -0.130 0.000 2.338 118 D HA 0.082 4.735 4.640 0.021 0.000 0.224 118 D C 0.159 176.450 176.300 -0.016 0.000 0.967 118 D CA 1.019 54.980 54.000 -0.065 0.000 0.896 118 D CB 0.680 41.447 40.800 -0.054 0.000 1.028 118 D HN 0.404 nan 8.370 nan 0.000 0.493 119 V N 0.030 119.948 119.914 0.006 0.000 2.588 119 V HA 0.746 4.879 4.120 0.021 0.000 0.304 119 V C -1.533 174.579 176.094 0.030 0.000 1.042 119 V CA -0.810 61.510 62.300 0.034 0.000 0.877 119 V CB 1.664 33.531 31.823 0.074 0.000 0.996 119 V HN 0.066 nan 8.190 nan 0.000 0.425 120 A N 5.962 128.788 122.820 0.011 0.000 2.258 120 A HA 0.770 5.103 4.320 0.021 0.000 0.316 120 A C -0.643 176.932 177.584 -0.014 0.000 1.279 120 A CA -0.501 51.544 52.037 0.012 0.000 0.876 120 A CB 1.225 20.217 19.000 -0.014 0.000 1.170 120 A HN 1.199 nan 8.150 nan 0.000 0.520 121 V N 4.780 124.685 119.914 -0.015 0.000 2.333 121 V HA 0.468 4.601 4.120 0.021 0.000 0.274 121 V C 0.208 176.214 176.094 -0.147 0.000 1.028 121 V CA -0.191 61.971 62.300 -0.230 0.000 0.851 121 V CB 0.786 32.236 31.823 -0.622 0.000 1.000 121 V HN 0.911 nan 8.190 nan 0.000 0.456 122 V N 2.839 122.695 119.914 -0.097 0.000 3.046 122 V HA 0.684 4.817 4.120 0.021 0.000 0.316 122 V C -0.567 175.504 176.094 -0.038 0.000 1.104 122 V CA -0.921 61.372 62.300 -0.012 0.000 1.006 122 V CB 2.047 33.962 31.823 0.152 0.000 1.058 122 V HN 0.787 nan 8.190 nan 0.000 0.440 123 Q N 1.749 121.546 119.800 -0.006 0.000 2.462 123 Q HA 0.617 4.970 4.340 0.021 0.000 0.247 123 Q C -0.565 175.423 176.000 -0.021 0.000 1.044 123 Q CA -0.573 55.213 55.803 -0.029 0.000 0.803 123 Q CB 1.484 30.195 28.738 -0.045 0.000 1.190 123 Q HN 1.070 nan 8.270 nan 0.000 0.507 124 V N 0.587 120.464 119.914 -0.061 0.000 3.503 124 V HA 0.708 4.841 4.120 0.021 0.000 0.294 124 V C 0.263 176.314 176.094 -0.072 0.000 1.102 124 V CA -0.361 61.867 62.300 -0.120 0.000 0.979 124 V CB 1.181 32.854 31.823 -0.250 0.000 1.240 124 V HN 0.712 nan 8.190 nan 0.000 0.444 125 S N -0.061 115.595 115.700 -0.074 0.000 2.745 125 S HA 0.528 5.011 4.470 0.021 0.000 0.292 125 S C 0.173 174.811 174.600 0.065 0.000 1.133 125 S CA 0.123 58.332 58.200 0.016 0.000 0.998 125 S CB 1.042 64.282 63.200 0.067 0.000 1.087 125 S HN 1.501 nan 8.310 nan 0.000 0.551 126 T N 1.157 115.773 114.554 0.103 0.000 2.888 126 T HA 0.394 4.757 4.350 0.021 0.000 0.301 126 T C -2.346 172.422 174.700 0.113 0.000 1.001 126 T CA -1.068 61.095 62.100 0.104 0.000 1.147 126 T CB -0.081 68.832 68.868 0.076 0.000 0.931 126 T HN 0.610 nan 8.240 nan 0.000 0.541 127 P HA 0.190 nan 4.420 nan 0.000 0.273 127 P C -0.357 176.914 177.300 -0.047 0.000 1.250 127 P CA -0.457 62.627 63.100 -0.027 0.000 0.793 127 P CB 0.610 32.166 31.700 -0.240 0.000 1.011 128 N N -1.119 117.517 118.700 -0.106 0.000 2.879 128 N HA 0.093 4.846 4.740 0.021 0.000 0.329 128 N C 0.888 176.395 175.510 -0.005 0.000 1.337 128 N CA -0.544 52.437 53.050 -0.114 0.000 0.844 128 N CB -0.237 38.121 38.487 -0.215 0.000 1.236 128 N HN 0.421 nan 8.380 nan 0.000 0.601 129 E N -1.034 119.194 120.200 0.048 0.000 2.333 129 E HA -0.143 4.220 4.350 0.021 0.000 0.198 129 E C -0.107 176.668 176.600 0.292 0.000 1.007 129 E CA 0.942 57.455 56.400 0.188 0.000 0.845 129 E CB 0.086 29.847 29.700 0.102 0.000 0.766 129 E HN 0.586 nan 8.360 nan 0.000 0.507 130 E N -1.225 119.032 120.200 0.096 0.000 2.465 130 E HA 0.182 4.545 4.350 0.021 0.000 0.195 130 E C 0.542 176.783 176.600 -0.597 0.000 1.028 130 E CA 0.462 56.872 56.400 0.017 0.000 0.899 130 E CB 1.095 30.901 29.700 0.177 0.000 1.032 130 E HN 0.312 nan 8.360 nan 0.000 0.468 131 G N 0.623 108.628 108.800 -1.325 0.000 2.147 131 G HA2 -0.331 3.642 3.960 0.021 0.000 0.244 131 G HA3 -0.331 3.642 3.960 0.021 0.000 0.244 131 G C -0.488 173.647 174.900 -1.275 0.000 1.005 131 G CA -0.209 43.531 45.100 -2.267 0.000 0.713 131 G HN 0.359 nan 8.290 nan 0.000 0.515 132 Y N -0.135 119.839 120.300 -0.543 0.000 2.331 132 Y HA 0.517 5.079 4.550 0.021 0.000 0.338 132 Y C 1.220 177.041 175.900 -0.132 0.000 0.976 132 Y CA -0.941 57.013 58.100 -0.243 0.000 1.137 132 Y CB 1.103 39.542 38.460 -0.035 0.000 1.172 132 Y HN 0.288 nan 8.280 nan 0.000 0.478 133 C N 1.418 120.699 119.300 -0.032 0.000 2.325 133 C HA 0.653 5.126 4.460 0.021 0.000 0.370 133 C C 0.364 175.210 174.990 -0.240 0.000 1.217 133 C CA -0.714 58.275 59.018 -0.047 0.000 2.254 133 C CB 1.416 29.054 27.740 -0.171 0.000 2.282 133 C HN 0.802 nan 8.230 nan 0.000 0.564 134 S N -0.979 114.488 115.700 -0.388 0.000 2.532 134 S HA 0.560 5.042 4.470 0.021 0.000 0.301 134 S C 0.081 174.375 174.600 -0.510 0.000 1.083 134 S CA -0.529 57.295 58.200 -0.626 0.000 1.025 134 S CB 0.457 63.019 63.200 -1.063 0.000 1.056 134 S HN 0.541 nan 8.310 nan 0.000 0.494 135 F N 3.228 123.037 119.950 -0.235 0.000 2.699 135 F HA 0.175 4.715 4.527 0.021 0.000 0.298 135 F C 2.099 177.803 175.800 -0.160 0.000 1.154 135 F CA 0.938 58.840 58.000 -0.163 0.000 1.457 135 F CB -0.410 38.508 39.000 -0.136 0.000 1.106 135 F HN 1.008 nan 8.300 nan 0.000 0.585 136 G N 0.851 109.591 108.800 -0.100 0.000 2.602 136 G HA2 -0.423 3.550 3.960 0.021 0.000 0.310 136 G HA3 -0.423 3.550 3.960 0.021 0.000 0.310 136 G C 0.878 175.755 174.900 -0.040 0.000 1.183 136 G CA 0.821 45.869 45.100 -0.086 0.000 0.979 136 G HN 0.651 nan 8.290 nan 0.000 0.545 137 V N -2.136 117.759 119.914 -0.033 0.000 3.630 137 V HA 0.651 4.784 4.120 0.021 0.000 0.273 137 V C 0.746 176.840 176.094 0.001 0.000 1.248 137 V CA 1.619 63.909 62.300 -0.017 0.000 1.170 137 V CB 0.268 32.078 31.823 -0.022 0.000 0.899 137 V HN 1.222 nan 8.190 nan 0.000 0.457 138 S N -1.226 114.478 115.700 0.008 0.000 2.673 138 S HA 0.418 4.901 4.470 0.021 0.000 0.256 138 S C 0.057 174.632 174.600 -0.041 0.000 1.141 138 S CA -0.093 58.110 58.200 0.004 0.000 1.109 138 S CB 1.188 64.379 63.200 -0.014 0.000 1.101 138 S HN 0.521 nan 8.310 nan 0.000 0.471 139 C N 3.233 122.500 119.300 -0.055 0.000 2.519 139 C HA 0.108 4.581 4.460 0.021 0.000 0.297 139 C C 1.790 176.673 174.990 -0.180 0.000 1.414 139 C CA 1.391 60.318 59.018 -0.151 0.000 1.893 139 C CB -1.312 26.385 27.740 -0.071 0.000 2.134 139 C HN 1.085 nan 8.230 nan 0.000 0.580 140 D N 1.339 121.703 120.400 -0.060 0.000 2.590 140 D HA -0.421 4.232 4.640 0.021 0.000 0.606 140 D C 0.999 177.265 176.300 -0.058 0.000 0.574 140 D CA 3.061 57.028 54.000 -0.056 0.000 1.522 140 D CB -1.293 39.546 40.800 0.065 0.000 0.188 140 D HN 0.696 nan 8.370 nan 0.000 0.186 141 Y N -3.099 117.192 120.300 -0.014 0.000 2.442 141 Y HA 0.392 4.954 4.550 0.019 0.000 0.250 141 Y C 2.452 178.427 175.900 0.124 0.000 1.113 141 Y CA 0.411 58.575 58.100 0.107 0.000 1.273 141 Y CB -0.552 38.067 38.460 0.265 0.000 1.138 141 Y HN 0.423 nan 8.280 nan 0.000 0.522 142 T N 0.110 114.413 114.554 -0.418 0.000 2.915 142 T HA -0.173 4.190 4.350 0.021 0.000 0.269 142 T C 1.789 176.224 174.700 -0.441 0.000 1.071 142 T CA 1.830 63.690 62.100 -0.400 0.000 1.132 142 T CB -0.195 68.400 68.868 -0.455 0.000 0.878 142 T HN 0.515 nan 8.240 nan 0.000 0.479 143 K N 0.088 120.148 120.400 -0.567 0.000 2.186 143 K HA 0.302 4.635 4.320 0.021 0.000 0.202 143 K C 2.517 178.992 176.600 -0.208 0.000 1.052 143 K CA 0.847 56.705 56.287 -0.715 0.000 0.965 143 K CB -0.533 31.532 32.500 -0.725 0.000 0.746 143 K HN 0.331 nan 8.250 nan 0.000 0.457 144 A N 1.358 124.154 122.820 -0.040 0.000 1.940 144 A HA -0.109 4.224 4.320 0.021 0.000 0.219 144 A C 2.358 180.016 177.584 0.124 0.000 1.176 144 A CA 1.836 53.939 52.037 0.110 0.000 0.631 144 A CB -0.869 18.271 19.000 0.234 0.000 0.814 144 A HN 0.491 nan 8.150 nan 0.000 0.446 145 A N -0.004 122.852 122.820 0.060 0.000 1.858 145 A HA 0.125 4.458 4.320 0.021 0.000 0.216 145 A C 2.564 180.090 177.584 -0.097 0.000 1.190 145 A CA 2.337 54.244 52.037 -0.216 0.000 0.617 145 A CB -1.255 17.550 19.000 -0.326 0.000 0.827 145 A HN 1.176 nan 8.150 nan 0.000 0.443 146 A N -0.283 122.511 122.820 -0.042 0.000 1.927 146 A HA -0.263 4.070 4.320 0.021 0.000 0.220 146 A C 1.881 179.498 177.584 0.055 0.000 1.185 146 A CA 2.036 54.101 52.037 0.046 0.000 0.639 146 A CB -0.681 18.427 19.000 0.180 0.000 0.820 146 A HN 0.650 nan 8.150 nan 0.000 0.451 147 E N -1.746 118.486 120.200 0.053 0.000 2.265 147 E HA -0.127 4.236 4.350 0.021 0.000 0.196 147 E C 1.318 177.946 176.600 0.047 0.000 0.996 147 E CA 0.986 57.422 56.400 0.060 0.000 0.832 147 E CB -0.200 29.540 29.700 0.066 0.000 0.756 147 E HN 0.646 nan 8.360 nan 0.000 0.491 148 C N -0.045 119.275 119.300 0.034 0.000 3.183 148 C HA 0.458 4.931 4.460 0.021 0.000 0.285 148 C C 0.796 175.787 174.990 0.002 0.000 1.313 148 C CA -0.607 58.433 59.018 0.036 0.000 1.711 148 C CB -0.276 27.520 27.740 0.092 0.000 2.135 148 C HN 0.260 nan 8.230 nan 0.000 0.651 149 A N 2.127 124.940 122.820 -0.012 0.000 2.274 149 A HA 0.570 4.903 4.320 0.021 0.000 0.309 149 A C -1.049 176.535 177.584 0.001 0.000 1.226 149 A CA -0.893 51.133 52.037 -0.018 0.000 0.853 149 A CB 0.479 19.465 19.000 -0.023 0.000 1.146 149 A HN 0.280 nan 8.150 nan 0.000 0.518 150 P HA -0.001 nan 4.420 nan 0.000 0.228 150 P C -0.085 177.223 177.300 0.013 0.000 1.151 150 P CA 0.903 64.006 63.100 0.006 0.000 0.770 150 P CB 0.057 31.758 31.700 0.002 0.000 0.786 151 V N 0.152 120.081 119.914 0.025 0.000 2.623 151 V HA 0.259 4.391 4.120 0.021 0.000 0.304 151 V C -0.432 175.692 176.094 0.050 0.000 1.054 151 V CA -0.785 61.543 62.300 0.048 0.000 0.882 151 V CB 2.985 34.864 31.823 0.094 0.000 1.002 151 V HN -0.350 nan 8.190 nan 0.000 0.424 152 V N 5.367 125.308 119.914 0.044 0.000 2.407 152 V HA 0.463 4.596 4.120 0.021 0.000 0.291 152 V C -0.322 175.800 176.094 0.047 0.000 1.018 152 V CA -0.660 61.662 62.300 0.036 0.000 0.842 152 V CB 2.002 33.843 31.823 0.031 0.000 0.996 152 V HN 0.592 nan 8.190 nan 0.000 0.426 153 V N 4.477 124.398 119.914 0.012 0.000 2.333 153 V HA 0.737 4.870 4.120 0.021 0.000 0.274 153 V C 0.503 176.562 176.094 -0.058 0.000 1.028 153 V CA -0.329 61.977 62.300 0.009 0.000 0.851 153 V CB 1.313 33.086 31.823 -0.083 0.000 1.000 153 V HN 0.957 nan 8.190 nan 0.000 0.456 154 A N 4.300 127.106 122.820 -0.023 0.000 2.303 154 A HA 0.686 5.019 4.320 0.021 0.000 0.320 154 A C -0.136 177.428 177.584 -0.034 0.000 1.192 154 A CA -0.656 51.355 52.037 -0.044 0.000 0.821 154 A CB 0.617 19.584 19.000 -0.056 0.000 1.188 154 A HN 0.806 nan 8.150 nan 0.000 0.492 155 E N 1.531 121.709 120.200 -0.036 0.000 2.194 155 E HA 0.332 4.695 4.350 0.021 0.000 0.284 155 E C -0.852 175.739 176.600 -0.015 0.000 1.035 155 E CA -0.397 55.996 56.400 -0.012 0.000 0.836 155 E CB 1.496 31.189 29.700 -0.012 0.000 1.070 155 E HN 0.388 nan 8.360 nan 0.000 0.401 156 V N 4.654 124.567 119.914 -0.001 0.000 2.372 156 V HA 0.047 4.180 4.120 0.021 0.000 0.261 156 V C 0.128 176.247 176.094 0.040 0.000 1.055 156 V CA -0.422 61.893 62.300 0.024 0.000 0.930 156 V CB 0.283 32.145 31.823 0.065 0.000 1.031 156 V HN 0.539 nan 8.190 nan 0.000 0.479 157 N N 4.526 123.240 118.700 0.025 0.000 2.444 157 N HA 0.278 5.031 4.740 0.021 0.000 0.262 157 N C 0.912 176.444 175.510 0.037 0.000 0.974 157 N CA -0.420 52.644 53.050 0.024 0.000 0.933 157 N CB 1.544 40.031 38.487 -0.000 0.000 1.137 157 N HN 0.472 nan 8.380 nan 0.000 0.498 158 K N 1.940 122.367 120.400 0.045 0.000 2.280 158 K HA -0.145 4.188 4.320 0.021 0.000 0.202 158 K C 0.876 177.501 176.600 0.042 0.000 1.047 158 K CA 1.182 57.497 56.287 0.047 0.000 0.942 158 K CB 0.325 32.852 32.500 0.045 0.000 0.739 158 K HN 0.537 nan 8.250 nan 0.000 0.457 159 Q N -0.084 119.736 119.800 0.032 0.000 2.354 159 Q HA 0.051 4.404 4.340 0.021 0.000 0.203 159 Q C 0.145 176.156 176.000 0.017 0.000 0.933 159 Q CA 0.096 55.917 55.803 0.031 0.000 0.901 159 Q CB 0.287 29.040 28.738 0.025 0.000 1.007 159 Q HN 0.075 nan 8.270 nan 0.000 0.495 160 M N 2.609 122.210 119.600 0.001 0.000 2.303 160 M HA 0.136 4.629 4.480 0.021 0.000 0.350 160 M C -2.330 173.983 176.300 0.021 0.000 1.518 160 M CA -2.381 52.904 55.300 -0.025 0.000 1.070 160 M CB 0.538 33.119 32.600 -0.032 0.000 1.910 160 M HN -0.134 nan 8.290 nan 0.000 0.458 161 P HA 0.051 nan 4.420 nan 0.000 0.270 161 P C -1.278 176.078 177.300 0.094 0.000 1.223 161 P CA 0.063 63.214 63.100 0.085 0.000 0.785 161 P CB 0.259 32.017 31.700 0.097 0.000 0.923 162 F N 2.380 122.324 119.950 -0.010 0.000 2.411 162 F HA 0.522 5.062 4.527 0.022 0.000 0.352 162 F C -0.283 175.501 175.800 -0.025 0.000 1.123 162 F CA -0.518 57.466 58.000 -0.027 0.000 1.044 162 F CB 0.426 39.408 39.000 -0.031 0.000 1.135 162 F HN 0.094 nan 8.300 nan 0.000 0.461 163 I N 4.834 125.254 120.570 -0.251 0.000 2.730 163 I HA 0.554 4.737 4.170 0.021 0.000 0.298 163 I C 0.244 176.183 176.117 -0.296 0.000 1.089 163 I CA -0.875 60.338 61.300 -0.145 0.000 1.041 163 I CB 2.007 39.954 38.000 -0.088 0.000 1.235 163 I HN 0.667 nan 8.210 nan 0.000 0.423 164 G N 1.933 110.635 108.800 -0.163 0.000 2.940 164 G HA2 0.754 4.727 3.960 0.021 0.000 0.164 164 G HA3 0.754 4.727 3.960 0.021 0.000 0.164 164 G C 0.116 174.856 174.900 -0.266 0.000 1.326 164 G CA -0.294 44.699 45.100 -0.178 0.000 1.020 164 G HN 1.113 nan 8.290 nan 0.000 0.586 165 G N -0.879 107.754 108.800 -0.278 0.000 2.593 165 G HA2 -0.217 3.756 3.960 0.021 0.000 0.237 165 G HA3 -0.217 3.756 3.960 0.021 0.000 0.237 165 G C 0.176 174.784 174.900 -0.487 0.000 1.312 165 G CA 0.261 45.036 45.100 -0.541 0.000 0.896 165 G HN 0.707 nan 8.290 nan 0.000 0.574 166 E N 1.118 120.910 120.200 -0.680 0.000 2.392 166 E HA 0.189 4.552 4.350 0.021 0.000 0.307 166 E C 0.532 177.010 176.600 -0.202 0.000 1.505 166 E CA -0.154 56.073 56.400 -0.288 0.000 1.716 166 E CB -0.287 29.326 29.700 -0.145 0.000 1.450 166 E HN 0.348 nan 8.360 nan 0.000 0.484 167 N N 1.364 119.951 118.700 -0.187 0.000 2.351 167 N HA 0.120 4.873 4.740 0.021 0.000 0.254 167 N C -1.319 174.184 175.510 -0.011 0.000 1.241 167 N CA -0.081 52.940 53.050 -0.049 0.000 0.883 167 N CB 0.323 38.703 38.487 -0.178 0.000 1.202 167 N HN 0.136 nan 8.380 nan 0.000 0.512 168 L N 0.548 121.752 121.223 -0.033 0.000 2.319 168 L HA 0.632 4.985 4.340 0.021 0.000 0.267 168 L C -0.447 176.405 176.870 -0.030 0.000 1.011 168 L CA -0.829 53.931 54.840 -0.133 0.000 0.818 168 L CB 1.776 43.732 42.059 -0.173 0.000 1.316 168 L HN -0.022 nan 8.230 nan 0.000 0.432 169 I N 0.783 121.282 120.570 -0.118 0.000 2.610 169 I HA 0.236 4.419 4.170 0.021 0.000 0.289 169 I C -0.970 175.172 176.117 0.041 0.000 1.163 169 I CA -0.366 60.924 61.300 -0.016 0.000 1.044 169 I CB 1.769 39.619 38.000 -0.250 0.000 1.251 169 I HN 0.692 nan 8.210 nan 0.000 0.424 170 H N 5.313 124.391 119.070 0.013 0.000 2.615 170 H HA 0.207 4.776 4.556 0.021 0.000 0.363 170 H C 0.920 176.121 175.328 -0.212 0.000 1.148 170 H CA 0.341 56.237 56.048 -0.252 0.000 1.401 170 H CB 1.225 30.724 29.762 -0.439 0.000 1.461 170 H HN 0.585 nan 8.280 nan 0.000 0.588 171 I N 2.103 122.121 120.570 -0.921 0.000 2.335 171 I HA -0.264 3.919 4.170 0.021 0.000 0.251 171 I C 2.125 178.151 176.117 -0.151 0.000 1.129 171 I CA 1.974 62.994 61.300 -0.466 0.000 1.402 171 I CB -0.462 37.281 38.000 -0.427 0.000 1.069 171 I HN 0.778 nan 8.210 nan 0.000 0.424 172 S N -0.517 115.233 115.700 0.083 0.000 2.507 172 S HA -0.073 4.410 4.470 0.021 0.000 0.235 172 S C 1.646 176.285 174.600 0.064 0.000 0.988 172 S CA 0.478 58.767 58.200 0.149 0.000 0.944 172 S CB -0.355 62.971 63.200 0.210 0.000 0.762 172 S HN 0.315 nan 8.310 nan 0.000 0.526 173 K N 0.509 120.937 120.400 0.047 0.000 2.404 173 K HA 0.341 4.674 4.320 0.021 0.000 0.194 173 K C -0.493 176.105 176.600 -0.003 0.000 1.023 173 K CA -0.074 56.230 56.287 0.028 0.000 1.094 173 K CB -0.270 32.264 32.500 0.056 0.000 0.841 173 K HN 0.336 nan 8.250 nan 0.000 0.523 174 L N 1.140 122.343 121.223 -0.033 0.000 2.275 174 L HA 0.187 4.540 4.340 0.021 0.000 0.288 174 L C 1.362 178.177 176.870 -0.092 0.000 1.046 174 L CA 0.356 55.163 54.840 -0.055 0.000 0.805 174 L CB 1.377 43.389 42.059 -0.079 0.000 1.193 174 L HN -0.029 nan 8.230 nan 0.000 0.426 175 T N 1.081 115.561 114.554 -0.123 0.000 2.852 175 T HA 0.063 4.426 4.350 0.021 0.000 0.256 175 T C 0.019 174.415 174.700 -0.506 0.000 1.038 175 T CA 1.017 62.928 62.100 -0.315 0.000 1.141 175 T CB -0.093 68.561 68.868 -0.357 0.000 0.869 175 T HN 0.522 nan 8.240 nan 0.000 0.439 176 H N -0.786 118.275 119.070 -0.015 0.000 2.667 176 H HA 0.638 5.207 4.556 0.022 0.000 0.353 176 H C -1.074 174.227 175.328 -0.046 0.000 1.072 176 H CA -0.680 55.358 56.048 -0.016 0.000 1.214 176 H CB 1.520 31.300 29.762 0.030 0.000 1.600 176 H HN 0.089 nan 8.280 nan 0.000 0.527 177 I N 3.521 124.099 120.570 0.013 0.000 2.465 177 I HA 0.311 4.494 4.170 0.021 0.000 0.291 177 I C -0.536 175.556 176.117 -0.040 0.000 1.014 177 I CA -0.533 60.722 61.300 -0.076 0.000 1.093 177 I CB 1.770 39.606 38.000 -0.273 0.000 1.267 177 I HN 0.485 nan 8.210 nan 0.000 0.431 178 I N 6.340 126.904 120.570 -0.009 0.000 2.503 178 I HA 0.144 4.327 4.170 0.021 0.000 0.277 178 I C 0.024 176.147 176.117 0.010 0.000 1.078 178 I CA -0.494 60.816 61.300 0.017 0.000 1.184 178 I CB 0.557 38.592 38.000 0.058 0.000 1.353 178 I HN 0.538 nan 8.210 nan 0.000 0.490 179 E N 6.321 126.526 120.200 0.008 0.000 2.415 179 E HA 0.269 4.632 4.350 0.021 0.000 0.260 179 E C -0.266 176.363 176.600 0.048 0.000 1.016 179 E CA -0.170 56.261 56.400 0.052 0.000 0.924 179 E CB 0.833 30.600 29.700 0.113 0.000 0.961 179 E HN 0.359 nan 8.360 nan 0.000 0.459 180 V N -0.746 119.195 119.914 0.045 0.000 3.156 180 V HA 0.626 4.759 4.120 0.021 0.000 0.310 180 V C -0.952 175.165 176.094 0.037 0.000 1.234 180 V CA -1.148 61.174 62.300 0.037 0.000 1.065 180 V CB 2.377 34.215 31.823 0.026 0.000 1.088 180 V HN 0.621 nan 8.190 nan 0.000 0.451 181 D N 0.141 120.559 120.400 0.030 0.000 2.763 181 D HA 0.580 5.233 4.640 0.021 0.000 0.235 181 D C -1.190 175.123 176.300 0.022 0.000 1.334 181 D CA 0.079 54.096 54.000 0.028 0.000 0.950 181 D CB 1.633 42.452 40.800 0.031 0.000 1.433 181 D HN 0.836 nan 8.370 nan 0.000 0.580 182 E N 3.003 123.215 120.200 0.021 0.000 2.935 182 E HA 0.152 4.515 4.350 0.021 0.000 0.321 182 E C -2.793 173.818 176.600 0.018 0.000 1.070 182 E CA -1.152 55.259 56.400 0.019 0.000 0.882 182 E CB 2.427 32.135 29.700 0.014 0.000 1.224 182 E HN 0.235 nan 8.360 nan 0.000 0.445 183 P HA 0.179 nan 4.420 nan 0.000 0.271 183 P C 0.118 177.436 177.300 0.029 0.000 1.216 183 P CA -0.326 62.801 63.100 0.045 0.000 0.776 183 P CB 0.701 32.439 31.700 0.064 0.000 0.881 184 I N 2.248 122.814 120.570 -0.007 0.000 2.505 184 I HA 0.029 4.212 4.170 0.021 0.000 0.287 184 I C 1.329 177.455 176.117 0.015 0.000 1.104 184 I CA -0.225 61.003 61.300 -0.121 0.000 1.387 184 I CB -0.017 37.716 38.000 -0.445 0.000 1.404 184 I HN 0.481 nan 8.210 nan 0.000 0.528 185 A N 7.852 130.701 122.820 0.048 0.000 2.632 185 A HA -0.079 4.253 4.320 0.021 0.000 0.231 185 A C 0.606 178.316 177.584 0.209 0.000 1.027 185 A CA 0.414 52.512 52.037 0.102 0.000 0.759 185 A CB -0.077 18.986 19.000 0.105 0.000 0.939 185 A HN 0.794 nan 8.150 nan 0.000 0.505 186 E N 0.572 120.858 120.200 0.143 0.000 2.227 186 E HA 0.604 4.967 4.350 0.021 0.000 0.268 186 E C -0.915 175.659 176.600 -0.043 0.000 0.907 186 E CA -0.940 55.555 56.400 0.158 0.000 0.786 186 E CB 1.941 31.706 29.700 0.107 0.000 1.191 186 E HN 0.889 nan 8.360 nan 0.000 0.411 187 V N 3.030 122.917 119.914 -0.044 0.000 2.409 187 V HA 0.419 4.552 4.120 0.021 0.000 0.290 187 V C -0.948 175.123 176.094 -0.039 0.000 1.017 187 V CA -0.767 61.460 62.300 -0.122 0.000 0.841 187 V CB 0.596 32.242 31.823 -0.295 0.000 1.003 187 V HN 0.690 nan 8.190 nan 0.000 0.426 188 L N 6.899 128.090 121.223 -0.052 0.000 2.326 188 L HA 0.760 5.112 4.340 0.021 0.000 0.278 188 L C -1.692 175.164 176.870 -0.024 0.000 1.092 188 L CA -1.379 53.437 54.840 -0.041 0.000 0.810 188 L CB -0.045 41.987 42.059 -0.044 0.000 1.153 188 L HN 0.447 nan 8.230 nan 0.000 0.439 193 S N -0.909 114.781 115.700 -0.015 0.000 2.687 193 S HA 0.226 4.709 4.470 0.021 0.000 0.278 193 S C 0.449 175.038 174.600 -0.019 0.000 0.828 193 S CA 0.975 59.167 58.200 -0.013 0.000 1.121 193 S CB -0.224 62.972 63.200 -0.007 0.000 1.403 193 S HN 1.761 nan 8.310 nan 0.000 0.456 194 D N 2.086 122.475 120.400 -0.018 0.000 2.454 194 D HA -0.245 4.408 4.640 0.021 0.000 0.229 194 D C 1.967 178.245 176.300 -0.037 0.000 1.176 194 D CA 2.026 56.012 54.000 -0.024 0.000 1.003 194 D CB -1.029 39.761 40.800 -0.017 0.000 1.467 194 D HN 0.504 nan 8.370 nan 0.000 0.537 195 L N 1.398 122.600 121.223 -0.036 0.000 1.991 195 L HA -0.240 4.113 4.340 0.021 0.000 0.221 195 L C 2.852 179.690 176.870 -0.054 0.000 1.079 195 L CA 2.241 57.049 54.840 -0.054 0.000 0.778 195 L CB -0.870 41.173 42.059 -0.026 0.000 0.893 195 L HN 0.233 nan 8.230 nan 0.000 0.437 196 E N -1.088 119.095 120.200 -0.029 0.000 2.097 196 E HA -0.278 4.085 4.350 0.021 0.000 0.196 196 E C 2.178 178.755 176.600 -0.038 0.000 1.000 196 E CA 1.204 57.590 56.400 -0.024 0.000 0.804 196 E CB -0.247 29.447 29.700 -0.009 0.000 0.740 196 E HN 0.210 nan 8.360 nan 0.000 0.454 197 L N 0.832 122.032 121.223 -0.039 0.000 2.012 197 L HA -0.206 4.147 4.340 0.021 0.000 0.210 197 L C 2.268 179.105 176.870 -0.055 0.000 1.073 197 L CA 1.729 56.543 54.840 -0.043 0.000 0.748 197 L CB -0.537 41.500 42.059 -0.038 0.000 0.891 197 L HN -0.022 nan 8.230 nan 0.000 0.431 198 R N -0.884 119.574 120.500 -0.070 0.000 2.105 198 R HA -0.143 4.210 4.340 0.021 0.000 0.239 198 R C 2.203 178.449 176.300 -0.090 0.000 1.135 198 R CA 1.403 57.451 56.100 -0.087 0.000 0.967 198 R CB -0.382 29.844 30.300 -0.122 0.000 0.861 198 R HN 0.351 nan 8.270 nan 0.000 0.442 199 I N -0.391 120.126 120.570 -0.088 0.000 2.099 199 I HA -0.246 3.937 4.170 0.021 0.000 0.239 199 I C 2.532 178.603 176.117 -0.077 0.000 1.066 199 I CA 1.646 62.893 61.300 -0.088 0.000 1.324 199 I CB -1.124 36.831 38.000 -0.075 0.000 1.037 199 I HN 0.340 nan 8.210 nan 0.000 0.401 200 G N 0.233 108.995 108.800 -0.063 0.000 2.606 200 G HA2 -0.414 3.558 3.960 0.021 0.000 0.221 200 G HA3 -0.414 3.558 3.960 0.021 0.000 0.221 200 G C 1.564 176.426 174.900 -0.064 0.000 1.152 200 G CA 1.594 46.658 45.100 -0.060 0.000 0.765 200 G HN 0.363 nan 8.290 nan 0.000 0.595 201 Q N 0.550 120.315 119.800 -0.059 0.000 2.079 201 Q HA -0.027 4.326 4.340 0.021 0.000 0.200 201 Q C 2.430 178.395 176.000 -0.058 0.000 0.974 201 Q CA 1.866 57.638 55.803 -0.051 0.000 0.840 201 Q CB -0.416 28.294 28.738 -0.047 0.000 0.898 201 Q HN 0.606 nan 8.270 nan 0.000 0.430 202 N N -1.273 117.384 118.700 -0.070 0.000 2.289 202 N HA -0.142 4.611 4.740 0.021 0.000 0.184 202 N C 1.484 176.937 175.510 -0.096 0.000 1.016 202 N CA 1.363 54.367 53.050 -0.078 0.000 0.872 202 N CB -0.242 38.196 38.487 -0.082 0.000 0.973 202 N HN 0.273 nan 8.380 nan 0.000 0.433 203 C N 0.144 119.386 119.300 -0.097 0.000 2.446 203 C HA 0.078 4.551 4.460 0.021 0.000 0.277 203 C C 2.806 177.722 174.990 -0.123 0.000 1.275 203 C CA 0.500 59.451 59.018 -0.113 0.000 1.727 203 C CB -1.265 26.416 27.740 -0.098 0.000 2.010 203 C HN 0.522 nan 8.230 nan 0.000 0.486 204 A N 1.284 124.040 122.820 -0.106 0.000 2.076 204 A HA -0.156 4.176 4.320 0.021 0.000 0.220 204 A C 2.078 179.640 177.584 -0.036 0.000 1.160 204 A CA 2.075 54.049 52.037 -0.105 0.000 0.653 204 A CB -0.629 18.337 19.000 -0.057 0.000 0.801 204 A HN 0.687 nan 8.150 nan 0.000 0.455 205 S N -0.376 115.292 115.700 -0.053 0.000 2.603 205 S HA 0.135 4.618 4.470 0.021 0.000 0.229 205 S C 1.205 175.746 174.600 -0.099 0.000 0.972 205 S CA 0.803 58.972 58.200 -0.051 0.000 0.935 205 S CB -0.238 62.919 63.200 -0.072 0.000 0.769 205 S HN 0.537 nan 8.310 nan 0.000 0.536 206 L N 0.224 121.361 121.223 -0.143 0.000 2.638 206 L HA 0.435 4.788 4.340 0.021 0.000 0.232 206 L C 0.225 177.033 176.870 -0.102 0.000 1.099 206 L CA 0.199 54.919 54.840 -0.199 0.000 0.883 206 L CB 0.088 41.953 42.059 -0.323 0.000 1.136 206 L HN 0.265 nan 8.230 nan 0.000 0.492 207 I N 0.596 121.118 120.570 -0.079 0.000 2.392 207 I HA 0.245 4.428 4.170 0.021 0.000 0.295 207 I C -0.066 176.081 176.117 0.049 0.000 0.985 207 I CA -0.424 60.828 61.300 -0.078 0.000 1.221 207 I CB 1.799 39.671 38.000 -0.213 0.000 1.366 207 I HN -0.016 nan 8.210 nan 0.000 0.467 208 K N 3.733 124.174 120.400 0.067 0.000 2.156 208 K HA 0.284 4.617 4.320 0.021 0.000 0.254 208 K C -1.021 175.690 176.600 0.185 0.000 0.950 208 K CA -0.946 55.416 56.287 0.126 0.000 0.849 208 K CB 1.304 33.838 32.500 0.057 0.000 1.100 208 K HN 0.442 nan 8.250 nan 0.000 0.434 209 D N 0.714 121.227 120.400 0.188 0.000 2.583 209 D HA 0.049 4.702 4.640 0.021 0.000 0.232 209 D C 1.111 177.454 176.300 0.072 0.000 1.128 209 D CA 1.520 55.596 54.000 0.127 0.000 0.859 209 D CB 0.354 41.175 40.800 0.034 0.000 1.169 209 D HN 0.805 nan 8.370 nan 0.000 0.481 210 G N 1.430 110.265 108.800 0.059 0.000 2.163 210 G HA2 -0.204 3.769 3.960 0.021 0.000 0.213 210 G HA3 -0.204 3.769 3.960 0.021 0.000 0.213 210 G C -0.365 174.552 174.900 0.027 0.000 0.991 210 G CA -0.447 44.674 45.100 0.036 0.000 0.653 210 G HN 0.509 nan 8.290 nan 0.000 0.518 211 D N 1.090 121.505 120.400 0.025 0.000 2.177 211 D HA 0.570 5.223 4.640 0.021 0.000 0.247 211 D C 0.687 176.993 176.300 0.009 0.000 1.063 211 D CA 0.642 54.649 54.000 0.013 0.000 0.867 211 D CB 1.534 42.334 40.800 0.000 0.000 1.168 211 D HN 0.291 nan 8.370 nan 0.000 0.445 212 T N 0.367 114.930 114.554 0.015 0.000 2.781 212 T HA 0.513 4.876 4.350 0.021 0.000 0.305 212 T C 0.243 174.960 174.700 0.027 0.000 1.001 212 T CA -0.822 61.295 62.100 0.029 0.000 0.950 212 T CB -0.278 68.617 68.868 0.044 0.000 0.955 212 T HN 0.168 nan 8.240 nan 0.000 0.471 213 L N 3.004 124.231 121.223 0.006 0.000 2.436 213 L HA 0.476 4.829 4.340 0.021 0.000 0.265 213 L C 0.668 177.520 176.870 -0.030 0.000 1.168 213 L CA -0.734 54.094 54.840 -0.020 0.000 0.815 213 L CB 0.691 42.718 42.059 -0.052 0.000 1.109 213 L HN 0.581 nan 8.230 nan 0.000 0.462 214 Q N 3.809 123.547 119.800 -0.103 0.000 2.309 214 Q HA 0.551 4.903 4.340 0.021 0.000 0.270 214 Q C -1.638 174.223 176.000 -0.231 0.000 1.023 214 Q CA -0.630 55.018 55.803 -0.258 0.000 0.758 214 Q CB 1.872 30.182 28.738 -0.712 0.000 1.247 214 Q HN 0.609 nan 8.270 nan 0.000 0.455 215 L N 0.690 121.819 121.223 -0.156 0.000 2.309 215 L HA 0.950 5.302 4.340 0.021 0.000 0.261 215 L C 0.581 177.420 176.870 -0.052 0.000 1.021 215 L CA -1.035 53.749 54.840 -0.094 0.000 0.823 215 L CB 1.149 43.174 42.059 -0.057 0.000 1.366 215 L HN 0.474 nan 8.230 nan 0.000 0.423 216 G N 0.584 109.377 108.800 -0.011 0.000 2.514 216 G HA2 0.443 4.415 3.960 0.021 0.000 0.245 216 G HA3 0.443 4.415 3.960 0.021 0.000 0.245 216 G C -0.426 174.486 174.900 0.019 0.000 1.488 216 G CA -0.130 44.987 45.100 0.028 0.000 1.063 216 G HN 0.854 nan 8.290 nan 0.000 0.557 217 I N -1.993 118.599 120.570 0.037 0.000 2.533 217 I HA 0.750 4.933 4.170 0.021 0.000 0.290 217 I C -0.118 176.030 176.117 0.052 0.000 1.056 217 I CA -0.329 60.983 61.300 0.020 0.000 1.057 217 I CB 1.006 38.989 38.000 -0.028 0.000 1.240 217 I HN 1.432 nan 8.210 nan 0.000 0.423 218 G N 3.604 112.424 108.800 0.033 0.000 2.333 218 G HA2 0.349 4.322 3.960 0.021 0.000 0.330 218 G HA3 0.349 4.322 3.960 0.021 0.000 0.330 218 G C 0.271 175.183 174.900 0.020 0.000 1.465 218 G CA -0.137 44.985 45.100 0.037 0.000 0.996 218 G HN 1.310 nan 8.290 nan 0.000 0.655 219 G N -0.003 108.808 108.800 0.018 0.000 2.830 219 G HA2 -0.332 3.641 3.960 0.021 0.000 0.230 219 G HA3 -0.332 3.641 3.960 0.021 0.000 0.230 219 G C 1.862 176.765 174.900 0.005 0.000 1.172 219 G CA 2.274 47.380 45.100 0.010 0.000 0.764 219 G HN 1.030 nan 8.290 nan 0.000 0.640 220 I N 2.148 122.727 120.570 0.015 0.000 2.091 220 I HA -0.113 4.070 4.170 0.021 0.000 0.239 220 I C 0.182 176.294 176.117 -0.008 0.000 1.061 220 I CA 1.929 63.233 61.300 0.007 0.000 1.317 220 I CB -0.960 37.056 38.000 0.026 0.000 1.031 220 I HN 0.188 nan 8.210 nan 0.000 0.401 221 P HA -0.228 nan 4.420 nan 0.000 0.216 221 P C 1.199 178.483 177.300 -0.026 0.000 1.157 221 P CA 1.926 65.016 63.100 -0.015 0.000 0.880 221 P CB -0.040 31.657 31.700 -0.005 0.000 0.791 222 D N -1.490 118.898 120.400 -0.021 0.000 2.224 222 D HA -0.081 4.572 4.640 0.021 0.000 0.205 222 D C 1.838 178.118 176.300 -0.033 0.000 0.965 222 D CA 0.935 54.918 54.000 -0.029 0.000 0.852 222 D CB -0.397 40.388 40.800 -0.024 0.000 0.947 222 D HN -0.017 nan 8.370 nan 0.000 0.494 223 A N -0.317 122.486 122.820 -0.029 0.000 1.898 223 A HA -0.071 4.262 4.320 0.021 0.000 0.216 223 A C 2.344 179.902 177.584 -0.044 0.000 1.181 223 A CA 1.225 53.241 52.037 -0.034 0.000 0.620 223 A CB -0.638 18.342 19.000 -0.032 0.000 0.819 223 A HN 0.200 nan 8.150 nan 0.000 0.442 224 V N -0.267 119.618 119.914 -0.049 0.000 2.307 224 V HA -0.194 3.939 4.120 0.021 0.000 0.245 224 V C 2.437 178.487 176.094 -0.075 0.000 1.045 224 V CA 1.633 63.893 62.300 -0.066 0.000 1.024 224 V CB -0.780 31.001 31.823 -0.070 0.000 0.651 224 V HN 0.441 nan 8.190 nan 0.000 0.449 225 L N -0.349 120.834 121.223 -0.066 0.000 2.141 225 L HA -0.049 4.304 4.340 0.021 0.000 0.209 225 L C 2.577 179.415 176.870 -0.054 0.000 1.094 225 L CA 1.590 56.389 54.840 -0.068 0.000 0.763 225 L CB -1.171 40.849 42.059 -0.065 0.000 0.908 225 L HN 0.212 nan 8.230 nan 0.000 0.437 226 R N -0.180 120.293 120.500 -0.046 0.000 2.083 226 R HA -0.071 4.282 4.340 0.021 0.000 0.237 226 R C 2.124 178.408 176.300 -0.027 0.000 1.137 226 R CA 1.466 57.544 56.100 -0.035 0.000 0.951 226 R CB -1.242 29.038 30.300 -0.033 0.000 0.851 226 R HN 0.357 nan 8.270 nan 0.000 0.434 227 A N 0.299 123.099 122.820 -0.034 0.000 2.186 227 A HA -0.077 4.256 4.320 0.021 0.000 0.219 227 A C 1.821 179.409 177.584 0.007 0.000 1.159 227 A CA 0.999 53.023 52.037 -0.021 0.000 0.680 227 A CB -0.317 18.658 19.000 -0.041 0.000 0.787 227 A HN 0.238 nan 8.150 nan 0.000 0.467 228 L N -0.812 120.401 121.223 -0.017 0.000 2.769 228 L HA 0.137 4.490 4.340 0.021 0.000 0.240 228 L C 1.435 178.371 176.870 0.111 0.000 1.163 228 L CA -0.037 54.811 54.840 0.012 0.000 0.962 228 L CB 0.071 42.022 42.059 -0.181 0.000 1.258 228 L HN 0.341 nan 8.230 nan 0.000 0.513 229 E N 0.650 120.887 120.200 0.061 0.000 2.338 229 E HA -0.100 4.262 4.350 0.021 0.000 0.197 229 E C 1.851 178.478 176.600 0.045 0.000 1.007 229 E CA 0.923 57.345 56.400 0.037 0.000 0.849 229 E CB 0.029 29.732 29.700 0.005 0.000 0.774 229 E HN 0.537 nan 8.360 nan 0.000 0.506 230 G N 0.531 109.371 108.800 0.066 0.000 3.262 230 G HA2 -0.026 3.947 3.960 0.021 0.000 0.228 230 G HA3 -0.026 3.947 3.960 0.021 0.000 0.228 230 G C 0.275 175.119 174.900 -0.094 0.000 1.197 230 G CA -0.232 44.862 45.100 -0.009 0.000 0.819 230 G HN 0.188 nan 8.290 nan 0.000 0.531 231 H N 0.188 119.242 119.070 -0.025 0.000 2.544 231 H HA 0.479 5.048 4.556 0.022 0.000 0.342 231 H C -0.280 175.037 175.328 -0.020 0.000 1.185 231 H CA -0.325 55.709 56.048 -0.023 0.000 1.264 231 H CB 1.784 31.530 29.762 -0.026 0.000 1.607 231 H HN -0.047 nan 8.280 nan 0.000 0.550 232 K N 0.865 121.312 120.400 0.078 0.000 2.395 232 K HA 0.125 4.458 4.320 0.021 0.000 0.247 232 K C -0.344 176.286 176.600 0.050 0.000 0.973 232 K CA -0.760 55.550 56.287 0.039 0.000 0.828 232 K CB 1.270 33.773 32.500 0.005 0.000 1.272 232 K HN 0.624 nan 8.250 nan 0.000 0.439 233 D N 0.857 121.276 120.400 0.033 0.000 2.733 233 D HA -0.220 4.433 4.640 0.021 0.000 0.232 233 D C -0.036 176.282 176.300 0.030 0.000 1.161 233 D CA 0.852 54.870 54.000 0.029 0.000 0.653 233 D CB -1.126 39.689 40.800 0.025 0.000 1.052 233 D HN 0.327 nan 8.370 nan 0.000 0.424 234 L N -0.442 120.797 121.223 0.027 0.000 2.456 234 L HA 0.554 4.907 4.340 0.021 0.000 0.257 234 L C 1.585 178.462 176.870 0.013 0.000 1.162 234 L CA 0.005 54.855 54.840 0.015 0.000 0.808 234 L CB 0.962 43.019 42.059 -0.003 0.000 1.136 234 L HN 0.118 nan 8.230 nan 0.000 0.466 235 G N 0.855 109.663 108.800 0.015 0.000 2.714 235 G HA2 0.687 4.660 3.960 0.021 0.000 0.292 235 G HA3 0.687 4.660 3.960 0.021 0.000 0.292 235 G C -1.234 173.683 174.900 0.030 0.000 1.308 235 G CA -0.464 44.655 45.100 0.032 0.000 0.964 235 G HN 0.257 nan 8.290 nan 0.000 0.484 236 I N 0.039 120.642 120.570 0.055 0.000 2.545 236 I HA 0.388 4.571 4.170 0.021 0.000 0.292 236 I C -1.218 175.010 176.117 0.186 0.000 1.040 236 I CA -0.632 60.705 61.300 0.062 0.000 1.068 236 I CB 2.100 40.078 38.000 -0.036 0.000 1.251 236 I HN 0.802 nan 8.210 nan 0.000 0.424 237 H N 3.814 122.931 119.070 0.077 0.000 2.661 237 H HA 0.360 4.929 4.556 0.021 0.000 0.243 237 H C -0.941 174.488 175.328 0.168 0.000 1.410 237 H CA -0.206 55.934 56.048 0.152 0.000 1.509 237 H CB 0.621 30.477 29.762 0.156 0.000 1.761 237 H HN 0.685 nan 8.280 nan 0.000 0.576 238 T N -0.407 114.234 114.554 0.145 0.000 2.950 238 T HA 0.152 4.515 4.350 0.021 0.000 0.288 238 T C 1.258 176.097 174.700 0.232 0.000 1.035 238 T CA -0.545 61.592 62.100 0.062 0.000 1.028 238 T CB 1.890 70.790 68.868 0.052 0.000 1.109 238 T HN 0.672 nan 8.240 nan 0.000 0.514 239 E N 0.810 121.188 120.200 0.296 0.000 2.274 239 E HA 0.036 4.399 4.350 0.021 0.000 0.194 239 E C 0.860 177.605 176.600 0.242 0.000 0.996 239 E CA 0.344 56.957 56.400 0.355 0.000 0.840 239 E CB -0.204 29.802 29.700 0.510 0.000 0.772 239 E HN 0.790 nan 8.360 nan 0.000 0.491 240 M N -0.496 119.202 119.600 0.164 0.000 2.682 240 M HA 0.605 5.097 4.480 0.021 0.000 0.272 240 M C -1.663 174.649 176.300 0.021 0.000 1.232 240 M CA -1.246 54.077 55.300 0.039 0.000 0.849 240 M CB 1.981 34.602 32.600 0.034 0.000 1.695 240 M HN -0.008 nan 8.290 nan 0.000 0.481 241 F N -1.616 118.245 119.950 -0.148 0.000 2.686 241 F HA 0.928 5.468 4.527 0.022 0.000 0.311 241 F C -1.279 174.363 175.800 -0.265 0.000 1.128 241 F CA -0.526 57.371 58.000 -0.172 0.000 0.946 241 F CB 1.451 40.408 39.000 -0.072 0.000 1.336 241 F HN 0.788 nan 8.300 nan 0.000 0.457 242 T N -0.852 113.784 114.554 0.135 0.000 2.678 242 T HA 0.222 4.585 4.350 0.021 0.000 0.260 242 T C -0.123 174.656 174.700 0.132 0.000 0.932 242 T CA -0.218 61.882 62.100 0.000 0.000 1.043 242 T CB 0.687 69.491 68.868 -0.107 0.000 1.413 242 T HN 0.578 nan 8.240 nan 0.000 0.568 243 D N 0.692 121.093 120.400 0.002 0.000 2.271 243 D HA 0.001 4.654 4.640 0.021 0.000 0.207 243 D C 2.062 178.325 176.300 -0.061 0.000 0.983 243 D CA 1.294 55.269 54.000 -0.042 0.000 0.878 243 D CB -0.602 40.150 40.800 -0.080 0.000 0.920 243 D HN 0.638 nan 8.370 nan 0.000 0.479 244 G N 0.337 109.114 108.800 -0.038 0.000 2.402 244 G HA2 -0.208 3.765 3.960 0.021 0.000 0.216 244 G HA3 -0.208 3.765 3.960 0.021 0.000 0.216 244 G C 1.769 176.610 174.900 -0.098 0.000 1.162 244 G CA 0.564 45.626 45.100 -0.064 0.000 0.777 244 G HN 0.262 nan 8.290 nan 0.000 0.539 245 V N 1.092 120.946 119.914 -0.100 0.000 2.392 245 V HA -0.254 3.879 4.120 0.021 0.000 0.249 245 V C 2.681 178.634 176.094 -0.235 0.000 1.059 245 V CA 2.195 64.363 62.300 -0.220 0.000 1.051 245 V CB -0.442 31.081 31.823 -0.500 0.000 0.658 245 V HN 0.506 nan 8.190 nan 0.000 0.455 246 M N -0.510 118.949 119.600 -0.235 0.000 2.117 246 M HA -0.199 4.294 4.480 0.021 0.000 0.262 246 M C 2.465 178.500 176.300 -0.443 0.000 1.065 246 M CA 1.845 56.853 55.300 -0.487 0.000 1.114 246 M CB -0.290 31.954 32.600 -0.592 0.000 1.361 246 M HN 0.124 nan 8.290 nan 0.000 0.408 247 R N 0.027 120.359 120.500 -0.281 0.000 2.091 247 R HA -0.141 4.212 4.340 0.021 0.000 0.238 247 R C 1.945 178.156 176.300 -0.149 0.000 1.136 247 R CA 1.778 57.758 56.100 -0.200 0.000 0.959 247 R CB -0.174 30.043 30.300 -0.140 0.000 0.856 247 R HN 0.462 nan 8.270 nan 0.000 0.437 248 M N -0.293 119.228 119.600 -0.133 0.000 2.388 248 M HA -0.015 4.478 4.480 0.021 0.000 0.265 248 M C 2.240 178.496 176.300 -0.074 0.000 1.088 248 M CA 0.820 56.066 55.300 -0.090 0.000 1.134 248 M CB -0.380 32.169 32.600 -0.085 0.000 1.384 248 M HN 0.100 nan 8.290 nan 0.000 0.447 249 I N -0.037 120.479 120.570 -0.090 0.000 2.142 249 I HA -0.311 3.872 4.170 0.021 0.000 0.240 249 I C 2.634 178.750 176.117 -0.002 0.000 1.078 249 I CA 1.239 62.530 61.300 -0.015 0.000 1.343 249 I CB -0.428 37.614 38.000 0.070 0.000 1.046 249 I HN 0.212 nan 8.210 nan 0.000 0.405 250 R N 1.386 121.839 120.500 -0.078 0.000 2.113 250 R HA -0.215 4.138 4.340 0.021 0.000 0.244 250 R C 2.010 178.291 176.300 -0.032 0.000 1.142 250 R CA 1.784 57.845 56.100 -0.065 0.000 0.953 250 R CB -0.255 29.950 30.300 -0.158 0.000 0.860 250 R HN 0.255 nan 8.270 nan 0.000 0.438 251 K N -1.545 118.829 120.400 -0.043 0.000 2.555 251 K HA 0.112 4.444 4.320 0.021 0.000 0.193 251 K C 0.991 177.585 176.600 -0.009 0.000 1.032 251 K CA 0.672 56.943 56.287 -0.026 0.000 1.004 251 K CB 0.392 32.873 32.500 -0.031 0.000 0.804 251 K HN 0.494 nan 8.250 nan 0.000 0.496 252 G N 0.625 109.425 108.800 -0.002 0.000 2.217 252 G HA2 -0.246 3.727 3.960 0.021 0.000 0.246 252 G HA3 -0.246 3.727 3.960 0.021 0.000 0.246 252 G C 0.853 175.758 174.900 0.008 0.000 0.990 252 G CA 0.149 45.254 45.100 0.009 0.000 0.627 252 G HN 0.130 nan 8.290 nan 0.000 0.522 253 I N 0.772 121.343 120.570 0.001 0.000 2.202 253 I HA 0.163 4.346 4.170 0.021 0.000 0.242 253 I C 1.731 177.850 176.117 0.003 0.000 1.091 253 I CA 0.598 61.903 61.300 0.007 0.000 1.368 253 I CB -0.839 37.165 38.000 0.007 0.000 1.058 253 I HN 0.234 nan 8.210 nan 0.000 0.410 254 I N 2.900 123.462 120.570 -0.013 0.000 2.337 254 I HA 0.023 4.205 4.170 0.021 0.000 0.291 254 I C 1.156 177.276 176.117 0.005 0.000 1.046 254 I CA 0.334 61.625 61.300 -0.016 0.000 1.324 254 I CB 0.127 38.097 38.000 -0.051 0.000 1.409 254 I HN 0.331 nan 8.210 nan 0.000 0.494 255 N N 3.875 122.584 118.700 0.016 0.000 2.011 255 N HA 0.046 4.798 4.740 0.021 0.000 0.228 255 N C 1.051 176.582 175.510 0.036 0.000 1.378 255 N CA 0.047 53.114 53.050 0.028 0.000 0.852 255 N CB 0.717 39.221 38.487 0.028 0.000 1.111 255 N HN 0.652 nan 8.380 nan 0.000 0.497 256 G N 2.576 111.397 108.800 0.035 0.000 2.424 256 G HA2 -0.316 3.657 3.960 0.021 0.000 0.294 256 G HA3 -0.316 3.657 3.960 0.021 0.000 0.294 256 G C 0.691 175.619 174.900 0.045 0.000 0.939 256 G CA 0.750 45.878 45.100 0.047 0.000 1.143 256 G HN 0.429 nan 8.290 nan 0.000 0.507 257 K N -0.922 119.499 120.400 0.035 0.000 2.296 257 K HA 0.017 4.349 4.320 0.021 0.000 0.200 257 K C 2.310 178.927 176.600 0.028 0.000 1.048 257 K CA 1.216 57.522 56.287 0.032 0.000 0.966 257 K CB 0.149 32.664 32.500 0.026 0.000 0.754 257 K HN 0.394 nan 8.250 nan 0.000 0.466 258 K N 0.842 121.258 120.400 0.027 0.000 2.334 258 K HA 0.080 4.413 4.320 0.021 0.000 0.195 258 K C -0.164 176.448 176.600 0.021 0.000 1.045 258 K CA 0.001 56.301 56.287 0.021 0.000 1.004 258 K CB 0.448 32.960 32.500 0.020 0.000 0.837 258 K HN -0.056 nan 8.250 nan 0.000 0.510 259 K N 1.396 121.815 120.400 0.031 0.000 2.502 259 K HA -0.127 4.206 4.320 0.021 0.000 0.268 259 K C 0.694 177.303 176.600 0.015 0.000 1.025 259 K CA 1.012 57.320 56.287 0.035 0.000 1.139 259 K CB 0.214 32.755 32.500 0.068 0.000 0.810 259 K HN 0.267 nan 8.250 nan 0.000 0.483 260 T N 0.242 114.792 114.554 -0.007 0.000 3.122 260 T HA 0.193 4.556 4.350 0.021 0.000 0.250 260 T C 0.029 174.697 174.700 -0.054 0.000 1.067 260 T CA -0.399 61.686 62.100 -0.025 0.000 0.966 260 T CB 0.095 68.943 68.868 -0.033 0.000 1.002 260 T HN 0.291 nan 8.240 nan 0.000 0.542 261 L N 2.093 123.285 121.223 -0.051 0.000 2.470 261 L HA 0.432 4.784 4.340 0.021 0.000 0.268 261 L C -0.858 175.987 176.870 -0.041 0.000 0.964 261 L CA -0.421 54.337 54.840 -0.137 0.000 0.839 261 L CB 0.952 42.915 42.059 -0.160 0.000 1.276 261 L HN 0.326 nan 8.230 nan 0.000 0.403 262 H N 2.994 122.112 119.070 0.081 0.000 2.672 262 H HA -0.112 4.457 4.556 0.022 0.000 0.325 262 H C -2.266 173.119 175.328 0.095 0.000 1.158 262 H CA 0.626 56.739 56.048 0.110 0.000 1.134 262 H CB -1.386 28.470 29.762 0.156 0.000 1.553 262 H HN 0.458 nan 8.280 nan 0.000 0.419 263 P HA 0.040 nan 4.420 nan 0.000 0.268 263 P C 0.536 177.898 177.300 0.103 0.000 1.204 263 P CA 0.548 63.704 63.100 0.094 0.000 0.768 263 P CB 0.733 32.467 31.700 0.057 0.000 0.842 264 E N -0.528 119.724 120.200 0.087 0.000 3.181 264 E HA -0.194 4.169 4.350 0.021 0.000 0.293 264 E C -0.040 176.612 176.600 0.086 0.000 0.936 264 E CA 0.808 57.253 56.400 0.075 0.000 0.975 264 E CB -1.344 28.393 29.700 0.062 0.000 1.496 264 E HN 0.662 nan 8.360 nan 0.000 0.429 265 K N -1.039 119.428 120.400 0.112 0.000 2.536 265 K HA 0.638 4.971 4.320 0.021 0.000 0.269 265 K C -0.277 176.391 176.600 0.114 0.000 0.965 265 K CA -0.881 55.471 56.287 0.108 0.000 0.860 265 K CB 2.095 34.670 32.500 0.124 0.000 1.423 265 K HN -0.015 nan 8.250 nan 0.000 0.438 266 V N -0.837 119.130 119.914 0.088 0.000 2.370 266 V HA 0.510 4.643 4.120 0.021 0.000 0.279 266 V C 0.150 176.329 176.094 0.140 0.000 1.029 266 V CA -0.900 61.438 62.300 0.065 0.000 0.870 266 V CB 0.765 32.544 31.823 -0.073 0.000 0.984 266 V HN 0.593 nan 8.190 nan 0.000 0.451 267 V N 2.709 122.717 119.914 0.156 0.000 2.398 267 V HA 0.963 5.096 4.120 0.021 0.000 0.286 267 V C 0.228 176.416 176.094 0.157 0.000 1.026 267 V CA 0.605 63.006 62.300 0.168 0.000 0.868 267 V CB 0.870 32.771 31.823 0.130 0.000 0.982 267 V HN 1.165 nan 8.190 nan 0.000 0.443 268 T N 1.360 116.063 114.554 0.247 0.000 2.604 268 T HA 0.550 4.913 4.350 0.021 0.000 0.267 268 T C 0.577 175.379 174.700 0.170 0.000 0.923 268 T CA 0.163 62.380 62.100 0.196 0.000 1.077 268 T CB 1.432 70.441 68.868 0.235 0.000 1.392 268 T HN 0.690 nan 8.240 nan 0.000 0.531 269 S N -0.788 114.994 115.700 0.138 0.000 2.631 269 S HA 0.497 4.980 4.470 0.021 0.000 0.246 269 S C -0.136 174.525 174.600 0.102 0.000 1.068 269 S CA -0.202 58.072 58.200 0.123 0.000 0.995 269 S CB -0.617 62.662 63.200 0.132 0.000 0.944 269 S HN 0.741 nan 8.310 nan 0.000 0.529 270 L N -1.246 120.022 121.223 0.075 0.000 2.940 270 L HA 0.721 5.074 4.340 0.021 0.000 0.270 270 L C -1.856 174.918 176.870 -0.160 0.000 1.030 270 L CA -1.251 53.610 54.840 0.034 0.000 0.928 270 L CB 1.648 43.813 42.059 0.176 0.000 1.506 270 L HN -0.072 nan 8.230 nan 0.000 0.405 271 I N 1.113 121.601 120.570 -0.137 0.000 2.644 271 I HA 0.704 4.886 4.170 0.021 0.000 0.291 271 I C -1.366 174.828 176.117 0.128 0.000 1.180 271 I CA -0.301 60.785 61.300 -0.356 0.000 1.040 271 I CB 2.109 39.843 38.000 -0.444 0.000 1.255 271 I HN 0.718 nan 8.210 nan 0.000 0.422 272 F N 2.607 122.593 119.950 0.060 0.000 2.686 272 F HA 0.996 5.537 4.527 0.025 0.000 0.311 272 F C 0.136 176.002 175.800 0.110 0.000 1.128 272 F CA -0.589 57.571 58.000 0.266 0.000 0.946 272 F CB 1.489 40.684 39.000 0.325 0.000 1.336 272 F HN 0.716 nan 8.300 nan 0.000 0.457 273 G N 0.439 109.392 108.800 0.255 0.000 2.513 273 G HA2 0.432 4.405 3.960 0.021 0.000 0.182 273 G HA3 0.432 4.405 3.960 0.021 0.000 0.182 273 G C -1.218 173.514 174.900 -0.280 0.000 1.190 273 G CA -0.210 44.859 45.100 -0.053 0.000 0.987 273 G HN 1.349 nan 8.290 nan 0.000 0.479 274 S N -0.090 115.406 115.700 -0.340 0.000 2.681 274 S HA 0.443 4.925 4.470 0.021 0.000 0.270 274 S C 1.367 175.639 174.600 -0.546 0.000 1.209 274 S CA 0.689 58.704 58.200 -0.309 0.000 0.988 274 S CB 1.801 64.897 63.200 -0.173 0.000 1.006 274 S HN 0.870 nan 8.310 nan 0.000 0.558 275 K N 0.364 120.628 120.400 -0.226 0.000 2.103 275 K HA -0.210 4.123 4.320 0.021 0.000 0.207 275 K C 2.047 178.602 176.600 -0.075 0.000 1.048 275 K CA 1.887 58.133 56.287 -0.068 0.000 0.930 275 K CB -0.398 32.130 32.500 0.047 0.000 0.716 275 K HN 0.828 nan 8.250 nan 0.000 0.444 276 E N 0.923 121.070 120.200 -0.089 0.000 2.058 276 E HA -0.209 4.154 4.350 0.021 0.000 0.194 276 E C 2.058 178.649 176.600 -0.016 0.000 0.997 276 E CA 1.213 57.592 56.400 -0.035 0.000 0.801 276 E CB -0.175 29.491 29.700 -0.057 0.000 0.746 276 E HN 0.301 nan 8.360 nan 0.000 0.450 277 L N -0.146 120.991 121.223 -0.143 0.000 1.978 277 L HA -0.277 4.076 4.340 0.021 0.000 0.218 277 L C 2.368 179.303 176.870 0.107 0.000 1.075 277 L CA 1.810 56.618 54.840 -0.054 0.000 0.767 277 L CB -0.484 41.423 42.059 -0.254 0.000 0.890 277 L HN 0.345 nan 8.230 nan 0.000 0.434 278 Y N 0.286 120.672 120.300 0.143 0.000 2.097 278 Y HA -0.284 4.277 4.550 0.019 0.000 0.282 278 Y C 2.547 178.527 175.900 0.133 0.000 1.152 278 Y CA 1.054 59.229 58.100 0.125 0.000 1.136 278 Y CB -1.274 37.241 38.460 0.092 0.000 0.975 278 Y HN 0.344 nan 8.280 nan 0.000 0.498 279 D N -0.700 119.852 120.400 0.254 0.000 2.182 279 D HA -0.203 4.450 4.640 0.021 0.000 0.201 279 D C 2.033 178.464 176.300 0.219 0.000 0.986 279 D CA 1.103 55.222 54.000 0.198 0.000 0.847 279 D CB -0.846 40.042 40.800 0.147 0.000 0.942 279 D HN 0.360 nan 8.370 nan 0.000 0.467 280 F N 1.692 121.693 119.950 0.086 0.000 2.163 280 F HA -0.152 4.388 4.527 0.021 0.000 0.297 280 F C 2.171 178.036 175.800 0.109 0.000 1.094 280 F CA 1.074 59.122 58.000 0.080 0.000 1.290 280 F CB -0.165 38.873 39.000 0.064 0.000 1.017 280 F HN -0.082 nan 8.300 nan 0.000 0.483 281 V N -0.605 119.423 119.914 0.190 0.000 3.041 281 V HA -0.046 4.087 4.120 0.021 0.000 0.260 281 V C 0.847 176.962 176.094 0.036 0.000 1.105 281 V CA 0.792 63.130 62.300 0.063 0.000 1.125 281 V CB -1.532 30.436 31.823 0.241 0.000 0.730 281 V HN 0.370 nan 8.190 nan 0.000 0.479 282 N N 2.940 121.689 118.700 0.082 0.000 2.440 282 N HA 0.002 4.755 4.740 0.021 0.000 0.265 282 N C 0.280 175.816 175.510 0.045 0.000 1.239 282 N CA 0.824 53.928 53.050 0.089 0.000 0.909 282 N CB -0.824 37.727 38.487 0.108 0.000 1.066 282 N HN 0.549 nan 8.380 nan 0.000 0.474 283 N N 1.338 120.095 118.700 0.095 0.000 2.746 283 N HA -0.253 4.500 4.740 0.021 0.000 0.250 283 N C -1.505 174.005 175.510 -0.001 0.000 1.055 283 N CA 0.415 53.510 53.050 0.076 0.000 0.699 283 N CB -1.186 37.315 38.487 0.024 0.000 0.919 283 N HN 0.726 nan 8.380 nan 0.000 0.548 284 N N 0.312 118.996 118.700 -0.026 0.000 2.448 284 N HA 0.414 5.166 4.740 0.021 0.000 0.279 284 N C -1.903 173.575 175.510 -0.054 0.000 1.025 284 N CA -1.846 51.142 53.050 -0.105 0.000 0.898 284 N CB 1.602 39.916 38.487 -0.288 0.000 1.303 284 N HN -0.182 nan 8.380 nan 0.000 0.495 285 P HA -0.149 nan 4.420 nan 0.000 0.217 285 P C 1.099 178.400 177.300 0.001 0.000 1.148 285 P CA 0.759 63.857 63.100 -0.003 0.000 0.828 285 P CB 0.525 32.224 31.700 -0.002 0.000 0.783 286 V N -1.758 118.144 119.914 -0.020 0.000 3.623 286 V HA 0.122 4.255 4.120 0.021 0.000 0.271 286 V C 0.695 176.807 176.094 0.030 0.000 1.248 286 V CA 0.180 62.486 62.300 0.010 0.000 1.156 286 V CB -0.587 31.241 31.823 0.008 0.000 0.870 286 V HN -0.113 nan 8.190 nan 0.000 0.453 287 I N 0.474 121.057 120.570 0.021 0.000 2.474 287 I HA 0.492 4.674 4.170 0.021 0.000 0.294 287 I C -0.341 175.807 176.117 0.051 0.000 1.005 287 I CA -0.036 61.308 61.300 0.073 0.000 1.113 287 I CB 1.886 39.945 38.000 0.099 0.000 1.289 287 I HN 0.159 nan 8.210 nan 0.000 0.436 288 E N 4.669 124.909 120.200 0.068 0.000 2.321 288 E HA 0.439 4.802 4.350 0.021 0.000 0.278 288 E C -1.650 174.898 176.600 -0.087 0.000 0.902 288 E CA -0.702 55.670 56.400 -0.047 0.000 0.758 288 E CB 2.139 31.808 29.700 -0.052 0.000 1.213 288 E HN 0.443 nan 8.360 nan 0.000 0.426 289 C N 2.182 121.315 119.300 -0.277 0.000 2.365 289 C HA 0.652 5.124 4.460 0.021 0.000 0.349 289 C C -0.809 173.859 174.990 -0.538 0.000 1.191 289 C CA -0.463 58.424 59.018 -0.217 0.000 2.114 289 C CB -0.245 27.423 27.740 -0.121 0.000 2.367 289 C HN 0.653 nan 8.230 nan 0.000 0.530 290 Y N 0.807 121.112 120.300 0.008 0.000 2.588 290 Y HA 0.476 5.038 4.550 0.021 0.000 0.343 290 Y C -2.240 173.685 175.900 0.041 0.000 1.065 290 Y CA -2.218 55.893 58.100 0.019 0.000 1.038 290 Y CB 1.229 39.771 38.460 0.136 0.000 1.297 290 Y HN 0.441 nan 8.280 nan 0.000 0.467 291 P HA 0.047 nan 4.420 nan 0.000 0.274 291 P C 0.718 178.105 177.300 0.144 0.000 1.256 291 P CA -0.182 62.979 63.100 0.101 0.000 0.795 291 P CB 0.974 32.710 31.700 0.060 0.000 1.038 292 V N -1.817 118.105 119.914 0.014 0.000 2.719 292 V HA -0.136 3.997 4.120 0.021 0.000 0.252 292 V C 1.138 177.254 176.094 0.037 0.000 1.065 292 V CA 1.770 64.037 62.300 -0.054 0.000 1.086 292 V CB -1.958 29.647 31.823 -0.364 0.000 0.700 292 V HN 0.455 nan 8.190 nan 0.000 0.467 293 D N -1.352 119.095 120.400 0.079 0.000 2.355 293 D HA -0.069 4.584 4.640 0.021 0.000 0.253 293 D C 1.005 177.434 176.300 0.216 0.000 1.187 293 D CA 0.591 54.668 54.000 0.128 0.000 0.900 293 D CB -0.387 40.469 40.800 0.093 0.000 0.915 293 D HN 0.703 nan 8.370 nan 0.000 0.516 294 Y N -1.073 119.248 120.300 0.035 0.000 3.147 294 Y HA 0.171 4.733 4.550 0.021 0.000 0.219 294 Y C 1.483 177.386 175.900 0.005 0.000 1.021 294 Y CA -0.577 57.538 58.100 0.025 0.000 1.440 294 Y CB -0.271 38.215 38.460 0.044 0.000 1.472 294 Y HN -0.055 nan 8.280 nan 0.000 0.408 295 I N 2.014 122.579 120.570 -0.008 0.000 2.361 295 I HA -0.240 3.943 4.170 0.021 0.000 0.251 295 I C 0.737 176.766 176.117 -0.147 0.000 1.133 295 I CA 2.021 63.254 61.300 -0.111 0.000 1.413 295 I CB -0.289 37.744 38.000 0.055 0.000 1.073 295 I HN 0.353 nan 8.210 nan 0.000 0.424 296 N N 0.426 119.020 118.700 -0.176 0.000 2.280 296 N HA 0.031 4.784 4.740 0.021 0.000 0.192 296 N C 0.042 175.257 175.510 -0.491 0.000 1.109 296 N CA 0.013 52.852 53.050 -0.351 0.000 0.855 296 N CB -0.307 38.115 38.487 -0.110 0.000 0.974 296 N HN 0.249 nan 8.380 nan 0.000 0.482 297 N N 1.433 119.901 118.700 -0.387 0.000 2.420 297 N HA 0.060 4.813 4.740 0.021 0.000 0.262 297 N C -1.879 173.368 175.510 -0.438 0.000 1.144 297 N CA -1.381 51.403 53.050 -0.445 0.000 0.952 297 N CB 1.321 39.696 38.487 -0.187 0.000 1.081 297 N HN -0.020 nan 8.380 nan 0.000 0.480 298 P HA -0.109 nan 4.420 nan 0.000 0.217 298 P C 0.505 177.658 177.300 -0.245 0.000 1.148 298 P CA 1.166 64.060 63.100 -0.344 0.000 0.828 298 P CB 0.379 31.902 31.700 -0.295 0.000 0.783 299 D N -1.314 118.960 120.400 -0.211 0.000 2.097 299 D HA -0.126 4.527 4.640 0.021 0.000 0.195 299 D C 1.790 177.983 176.300 -0.177 0.000 0.989 299 D CA 1.029 54.937 54.000 -0.153 0.000 0.827 299 D CB -0.348 40.387 40.800 -0.109 0.000 0.966 299 D HN -0.111 nan 8.370 nan 0.000 0.456 300 V N 0.470 120.244 119.914 -0.234 0.000 2.283 300 V HA -0.188 3.945 4.120 0.021 0.000 0.243 300 V C 2.403 178.296 176.094 -0.336 0.000 1.039 300 V CA 1.096 63.216 62.300 -0.300 0.000 1.016 300 V CB -0.514 30.992 31.823 -0.527 0.000 0.650 300 V HN 0.263 nan 8.190 nan 0.000 0.449 301 I N 1.383 121.740 120.570 -0.355 0.000 2.143 301 I HA -0.321 3.862 4.170 0.021 0.000 0.245 301 I C 2.625 178.580 176.117 -0.270 0.000 1.068 301 I CA 2.085 63.167 61.300 -0.364 0.000 1.326 301 I CB -0.998 36.804 38.000 -0.329 0.000 1.028 301 I HN 0.442 nan 8.210 nan 0.000 0.412 302 G N 0.916 109.591 108.800 -0.208 0.000 2.442 302 G HA2 -0.243 3.730 3.960 0.021 0.000 0.219 302 G HA3 -0.243 3.730 3.960 0.021 0.000 0.219 302 G C 1.595 176.414 174.900 -0.136 0.000 1.141 302 G CA 0.595 45.608 45.100 -0.144 0.000 0.763 302 G HN 0.308 nan 8.290 nan 0.000 0.554 303 K N 0.654 120.958 120.400 -0.160 0.000 2.360 303 K HA -0.031 4.302 4.320 0.021 0.000 0.201 303 K C 0.397 176.918 176.600 -0.133 0.000 1.046 303 K CA 0.128 56.335 56.287 -0.133 0.000 0.945 303 K CB -0.257 32.160 32.500 -0.139 0.000 0.750 303 K HN 0.177 nan 8.250 nan 0.000 0.464 304 N N 2.891 121.488 118.700 -0.173 0.000 2.411 304 N HA 0.020 4.773 4.740 0.021 0.000 0.259 304 N C -0.739 174.725 175.510 -0.077 0.000 1.103 304 N CA 0.128 53.097 53.050 -0.135 0.000 0.954 304 N CB 0.775 39.138 38.487 -0.207 0.000 1.085 304 N HN 0.023 nan 8.380 nan 0.000 0.485 305 D N 1.419 121.790 120.400 -0.048 0.000 2.362 305 D HA 0.153 4.806 4.640 0.021 0.000 0.242 305 D C 0.411 176.704 176.300 -0.012 0.000 1.132 305 D CA 0.187 54.171 54.000 -0.027 0.000 0.907 305 D CB 0.558 41.346 40.800 -0.019 0.000 1.195 305 D HN 0.346 nan 8.370 nan 0.000 0.429 306 R N -0.944 119.554 120.500 -0.003 0.000 3.336 306 R HA -0.233 4.120 4.340 0.021 0.000 0.260 306 R C -0.367 175.939 176.300 0.010 0.000 1.032 306 R CA 0.072 56.177 56.100 0.008 0.000 0.693 306 R CB -1.707 28.600 30.300 0.011 0.000 1.134 306 R HN 0.381 nan 8.270 nan 0.000 0.433 307 M N 0.619 120.224 119.600 0.008 0.000 2.120 307 M HA 0.308 4.801 4.480 0.021 0.000 0.354 307 M C -0.449 175.873 176.300 0.037 0.000 1.287 307 M CA -0.356 54.956 55.300 0.019 0.000 1.103 307 M CB 1.547 34.156 32.600 0.015 0.000 1.623 307 M HN 0.096 nan 8.290 nan 0.000 0.471 308 V N 6.111 126.042 119.914 0.029 0.000 2.350 308 V HA 0.753 4.886 4.120 0.021 0.000 0.285 308 V C -0.814 175.286 176.094 0.009 0.000 1.014 308 V CA -0.219 62.098 62.300 0.028 0.000 0.831 308 V CB 1.143 32.975 31.823 0.014 0.000 1.000 308 V HN 0.989 nan 8.190 nan 0.000 0.433 309 S N 7.351 123.071 115.700 0.034 0.000 2.508 309 S HA 0.782 5.265 4.470 0.021 0.000 0.284 309 S C -0.448 174.150 174.600 -0.003 0.000 1.192 309 S CA -0.659 57.529 58.200 -0.020 0.000 1.070 309 S CB 1.267 64.503 63.200 0.059 0.000 1.004 309 S HN 0.742 nan 8.310 nan 0.000 0.493 310 I N 3.103 123.647 120.570 -0.043 0.000 2.411 310 I HA 0.412 4.595 4.170 0.021 0.000 0.284 310 I C -0.567 175.558 176.117 0.014 0.000 1.012 310 I CA -0.653 60.645 61.300 -0.003 0.000 1.119 310 I CB 1.091 39.080 38.000 -0.019 0.000 1.261 310 I HN 0.588 nan 8.210 nan 0.000 0.448 311 N N 3.589 122.327 118.700 0.063 0.000 2.453 311 N HA 0.509 5.262 4.740 0.021 0.000 0.290 311 N C -1.023 174.568 175.510 0.134 0.000 1.250 311 N CA -0.732 52.373 53.050 0.092 0.000 0.815 311 N CB 2.281 40.837 38.487 0.116 0.000 1.381 311 N HN 0.434 nan 8.380 nan 0.000 0.510 312 S N 0.227 116.013 115.700 0.143 0.000 2.775 312 S HA 0.426 4.909 4.470 0.021 0.000 0.277 312 S C -0.623 174.063 174.600 0.143 0.000 1.156 312 S CA -0.561 57.757 58.200 0.196 0.000 1.081 312 S CB -0.234 63.068 63.200 0.169 0.000 1.054 312 S HN 0.565 nan 8.310 nan 0.000 0.482 313 C N 4.169 123.548 119.300 0.132 0.000 2.403 313 C HA 0.471 4.943 4.460 0.021 0.000 0.361 313 C C 1.610 176.496 174.990 -0.174 0.000 1.274 313 C CA -0.765 58.236 59.018 -0.027 0.000 2.433 313 C CB 0.545 28.237 27.740 -0.080 0.000 2.323 313 C HN 0.875 nan 8.230 nan 0.000 0.614 314 L N 0.650 121.762 121.223 -0.185 0.000 2.515 314 L HA 0.264 4.617 4.340 0.021 0.000 0.223 314 L C 0.707 177.416 176.870 -0.268 0.000 1.079 314 L CA 1.201 55.938 54.840 -0.172 0.000 0.857 314 L CB -0.752 41.262 42.059 -0.074 0.000 1.050 314 L HN 0.883 nan 8.230 nan 0.000 0.476 315 E N -0.198 119.801 120.200 -0.335 0.000 2.401 315 E HA 0.446 4.809 4.350 0.021 0.000 0.280 315 E C -1.456 174.963 176.600 -0.302 0.000 1.039 315 E CA -0.576 55.634 56.400 -0.317 0.000 0.814 315 E CB 2.367 31.967 29.700 -0.167 0.000 1.275 315 E HN -0.048 nan 8.360 nan 0.000 0.448 316 M N 2.277 121.742 119.600 -0.224 0.000 2.622 316 M HA 0.438 4.930 4.480 0.021 0.000 0.276 316 M C -2.213 174.071 176.300 -0.026 0.000 1.265 316 M CA -0.374 54.867 55.300 -0.099 0.000 0.850 316 M CB 2.103 34.688 32.600 -0.025 0.000 1.720 316 M HN 0.665 nan 8.290 nan 0.000 0.465 317 D N 1.416 121.821 120.400 0.009 0.000 2.467 317 D HA 0.291 4.944 4.640 0.021 0.000 0.245 317 D C 0.139 176.462 176.300 0.039 0.000 1.038 317 D CA -0.640 53.369 54.000 0.015 0.000 1.038 317 D CB 0.722 41.524 40.800 0.003 0.000 1.278 317 D HN 0.795 nan 8.370 nan 0.000 0.564 318 L N -0.624 120.619 121.223 0.035 0.000 2.784 318 L HA -0.020 4.333 4.340 0.021 0.000 0.247 318 L C 1.517 178.418 176.870 0.051 0.000 1.162 318 L CA 0.714 55.582 54.840 0.045 0.000 0.881 318 L CB -0.454 41.630 42.059 0.043 0.000 1.032 318 L HN 0.448 nan 8.230 nan 0.000 0.446 319 M N -1.811 117.818 119.600 0.047 0.000 2.188 319 M HA 0.247 4.740 4.480 0.021 0.000 0.310 319 M C 0.787 177.112 176.300 0.043 0.000 0.993 319 M CA 0.621 55.948 55.300 0.046 0.000 1.127 319 M CB 1.414 34.037 32.600 0.038 0.000 1.927 319 M HN 0.001 nan 8.290 nan 0.000 0.655 320 G N 1.437 110.266 108.800 0.049 0.000 2.189 320 G HA2 -0.099 3.874 3.960 0.021 0.000 0.113 320 G HA3 -0.099 3.874 3.960 0.021 0.000 0.113 320 G C -0.718 174.211 174.900 0.048 0.000 1.038 320 G CA -0.503 44.629 45.100 0.053 0.000 0.704 320 G HN 0.432 nan 8.290 nan 0.000 0.490 321 Q N -0.278 119.546 119.800 0.040 0.000 2.292 321 Q HA 0.719 5.072 4.340 0.021 0.000 0.270 321 Q C 0.195 176.201 176.000 0.009 0.000 1.024 321 Q CA -0.171 55.647 55.803 0.026 0.000 0.768 321 Q CB 2.322 31.071 28.738 0.018 0.000 1.250 321 Q HN 0.654 nan 8.270 nan 0.000 0.447 338 Q N 0.311 120.290 119.800 0.299 0.000 2.197 338 Q HA -0.190 4.162 4.340 0.021 0.000 0.211 338 Q C 2.472 178.612 176.000 0.233 0.000 0.993 338 Q CA 2.129 58.078 55.803 0.245 0.000 0.883 338 Q CB -0.335 28.506 28.738 0.171 0.000 0.916 338 Q HN 0.498 nan 8.270 nan 0.000 0.418 339 V N 0.507 120.550 119.914 0.215 0.000 2.825 339 V HA -0.118 4.015 4.120 0.021 0.000 0.246 339 V C 1.322 177.453 176.094 0.062 0.000 1.068 339 V CA 1.210 63.603 62.300 0.154 0.000 1.088 339 V CB -0.049 31.896 31.823 0.203 0.000 0.733 339 V HN 0.145 nan 8.190 nan 0.000 0.468 340 D N 0.435 120.865 120.400 0.050 0.000 2.106 340 D HA -0.195 4.458 4.640 0.021 0.000 0.191 340 D C 1.909 178.093 176.300 -0.193 0.000 0.997 340 D CA 1.921 55.829 54.000 -0.154 0.000 0.834 340 D CB -0.345 40.360 40.800 -0.158 0.000 0.956 340 D HN 0.541 nan 8.370 nan 0.000 0.448 341 F N 0.219 120.178 119.950 0.015 0.000 2.234 341 F HA -0.060 4.480 4.527 0.021 0.000 0.299 341 F C 2.212 178.017 175.800 0.009 0.000 1.087 341 F CA 0.148 58.159 58.000 0.019 0.000 1.340 341 F CB -0.403 38.636 39.000 0.064 0.000 1.031 341 F HN -0.092 nan 8.300 nan 0.000 0.500 342 L N 0.129 121.464 121.223 0.188 0.000 1.978 342 L HA -0.268 4.085 4.340 0.021 0.000 0.218 342 L C 2.535 179.431 176.870 0.043 0.000 1.075 342 L CA 1.873 56.776 54.840 0.105 0.000 0.767 342 L CB -0.741 41.367 42.059 0.082 0.000 0.890 342 L HN 0.012 nan 8.230 nan 0.000 0.434 343 R N -1.340 119.153 120.500 -0.012 0.000 2.073 343 R HA -0.112 4.241 4.340 0.021 0.000 0.234 343 R C 2.151 178.405 176.300 -0.076 0.000 1.134 343 R CA 1.334 57.397 56.100 -0.062 0.000 0.952 343 R CB -0.891 29.332 30.300 -0.129 0.000 0.850 343 R HN 0.535 nan 8.270 nan 0.000 0.433 344 G N 0.265 109.001 108.800 -0.107 0.000 2.403 344 G HA2 -0.162 3.811 3.960 0.021 0.000 0.216 344 G HA3 -0.162 3.811 3.960 0.021 0.000 0.216 344 G C 1.505 176.378 174.900 -0.046 0.000 1.154 344 G CA 0.579 45.600 45.100 -0.132 0.000 0.784 344 G HN 0.387 nan 8.290 nan 0.000 0.538 345 A N 0.890 123.733 122.820 0.038 0.000 2.019 345 A HA 0.006 4.339 4.320 0.021 0.000 0.219 345 A C 2.181 179.777 177.584 0.019 0.000 1.164 345 A CA 1.466 53.538 52.037 0.058 0.000 0.644 345 A CB -0.190 18.870 19.000 0.101 0.000 0.805 345 A HN 0.304 nan 8.150 nan 0.000 0.449 346 K N -1.007 119.393 120.400 0.001 0.000 2.487 346 K HA 0.077 4.410 4.320 0.021 0.000 0.192 346 K C 1.495 178.081 176.600 -0.022 0.000 1.027 346 K CA 0.429 56.711 56.287 -0.008 0.000 1.054 346 K CB 0.142 32.635 32.500 -0.010 0.000 0.824 346 K HN 0.342 nan 8.250 nan 0.000 0.510 347 R N 0.643 121.121 120.500 -0.035 0.000 2.254 347 R HA 0.026 4.379 4.340 0.021 0.000 0.193 347 R C 0.831 177.105 176.300 -0.043 0.000 0.929 347 R CA 0.048 56.121 56.100 -0.045 0.000 1.038 347 R CB 0.595 30.855 30.300 -0.067 0.000 1.009 347 R HN 0.036 nan 8.270 nan 0.000 0.512 348 S N 1.646 117.323 115.700 -0.039 0.000 2.565 348 S HA 0.068 4.551 4.470 0.021 0.000 0.276 348 S C 0.008 174.595 174.600 -0.022 0.000 1.326 348 S CA -0.836 57.341 58.200 -0.039 0.000 1.045 348 S CB 0.859 64.034 63.200 -0.043 0.000 0.918 348 S HN 0.237 nan 8.310 nan 0.000 0.505 349 K N 2.182 122.568 120.400 -0.023 0.000 2.419 349 K HA 0.356 4.688 4.320 0.021 0.000 0.282 349 K C 0.897 177.496 176.600 -0.002 0.000 1.056 349 K CA 0.354 56.634 56.287 -0.012 0.000 1.035 349 K CB -0.671 31.822 32.500 -0.013 0.000 0.921 349 K HN 1.418 nan 8.250 nan 0.000 0.472 350 G N 2.435 111.239 108.800 0.006 0.000 2.182 350 G HA2 -0.213 3.759 3.960 0.021 0.000 0.248 350 G HA3 -0.213 3.759 3.960 0.021 0.000 0.248 350 G C 0.247 175.163 174.900 0.025 0.000 1.042 350 G CA -0.198 44.913 45.100 0.017 0.000 0.775 350 G HN 1.025 nan 8.290 nan 0.000 0.501 351 G N -0.683 108.132 108.800 0.025 0.000 2.461 351 G HA2 0.966 4.938 3.960 0.021 0.000 0.329 351 G HA3 0.966 4.938 3.960 0.021 0.000 0.329 351 G C -0.002 174.932 174.900 0.056 0.000 1.170 351 G CA -0.447 44.674 45.100 0.035 0.000 0.935 351 G HN 1.430 nan 8.290 nan 0.000 0.492 352 I N -2.346 118.271 120.570 0.078 0.000 3.352 352 I HA 0.832 5.015 4.170 0.021 0.000 0.316 352 I C -0.559 175.624 176.117 0.110 0.000 1.214 352 I CA -1.241 60.126 61.300 0.112 0.000 0.934 352 I CB 2.356 40.489 38.000 0.223 0.000 1.310 352 I HN 0.573 nan 8.210 nan 0.000 0.475 353 S N 1.373 117.146 115.700 0.122 0.000 2.571 353 S HA 0.782 5.265 4.470 0.021 0.000 0.284 353 S C -1.023 173.666 174.600 0.150 0.000 1.128 353 S CA -0.608 57.660 58.200 0.115 0.000 0.970 353 S CB 1.353 64.609 63.200 0.094 0.000 1.039 353 S HN 0.594 nan 8.310 nan 0.000 0.485 354 I N 2.686 123.337 120.570 0.135 0.000 2.404 354 I HA 0.439 4.622 4.170 0.021 0.000 0.293 354 I C -0.394 175.788 176.117 0.109 0.000 0.992 354 I CA -0.750 60.632 61.300 0.136 0.000 1.149 354 I CB 1.914 39.964 38.000 0.083 0.000 1.315 354 I HN 0.602 nan 8.210 nan 0.000 0.446 355 M N 5.756 125.431 119.600 0.126 0.000 2.061 355 M HA 0.592 5.085 4.480 0.021 0.000 0.346 355 M C -0.537 175.797 176.300 0.056 0.000 1.112 355 M CA -0.149 55.259 55.300 0.180 0.000 1.021 355 M CB 1.048 33.831 32.600 0.305 0.000 1.530 355 M HN 0.716 nan 8.290 nan 0.000 0.437 356 A N 5.278 128.122 122.820 0.039 0.000 2.330 356 A HA 0.934 5.267 4.320 0.021 0.000 0.327 356 A C -1.276 176.283 177.584 -0.041 0.000 1.155 356 A CA -0.460 51.489 52.037 -0.147 0.000 0.803 356 A CB 0.450 19.407 19.000 -0.072 0.000 1.208 356 A HN 0.846 nan 8.150 nan 0.000 0.477 357 F N -0.462 119.516 119.950 0.046 0.000 2.773 357 F HA 0.720 5.260 4.527 0.022 0.000 0.314 357 F C -3.370 172.464 175.800 0.057 0.000 1.160 357 F CA -2.800 55.228 58.000 0.047 0.000 0.920 357 F CB 0.766 39.797 39.000 0.052 0.000 1.323 357 F HN 0.245 nan 8.300 nan 0.000 0.457 358 P HA 0.224 nan 4.420 nan 0.000 0.280 358 P C 0.454 177.956 177.300 0.335 0.000 1.244 358 P CA -0.322 62.909 63.100 0.218 0.000 0.784 358 P CB 1.462 33.257 31.700 0.158 0.000 0.913 359 S N 0.736 116.623 115.700 0.311 0.000 2.500 359 S HA -0.032 4.451 4.470 0.021 0.000 0.239 359 S C 0.808 175.619 174.600 0.351 0.000 0.989 359 S CA 0.922 59.357 58.200 0.393 0.000 0.951 359 S CB -1.100 62.381 63.200 0.469 0.000 0.759 359 S HN 0.646 nan 8.310 nan 0.000 0.523 360 T N -2.156 112.555 114.554 0.263 0.000 2.716 360 T HA 0.873 5.236 4.350 0.021 0.000 0.286 360 T C -0.738 174.038 174.700 0.127 0.000 1.052 360 T CA -0.475 61.743 62.100 0.196 0.000 1.024 360 T CB 1.534 70.484 68.868 0.137 0.000 1.349 360 T HN 0.600 nan 8.240 nan 0.000 0.525 361 A N 0.159 123.038 122.820 0.098 0.000 2.594 361 A HA 0.815 5.147 4.320 0.021 0.000 0.291 361 A C -0.172 177.441 177.584 0.048 0.000 1.105 361 A CA -0.571 51.503 52.037 0.061 0.000 0.694 361 A CB 1.109 20.135 19.000 0.043 0.000 1.291 361 A HN 1.287 nan 8.150 nan 0.000 0.410 362 K N 0.629 121.049 120.400 0.033 0.000 3.419 362 K HA -0.174 4.159 4.320 0.021 0.000 0.272 362 K C 0.167 176.780 176.600 0.020 0.000 0.973 362 K CA 1.263 57.566 56.287 0.025 0.000 0.749 362 K CB -1.244 31.272 32.500 0.026 0.000 1.403 362 K HN 1.132 nan 8.250 nan 0.000 0.456 363 K N -0.763 119.646 120.400 0.015 0.000 3.071 363 K HA -0.248 4.085 4.320 0.021 0.000 0.262 363 K C 0.476 177.060 176.600 -0.026 0.000 0.977 363 K CA 1.612 57.899 56.287 -0.000 0.000 0.721 363 K CB -1.895 30.604 32.500 -0.001 0.000 1.293 363 K HN 1.257 nan 8.250 nan 0.000 0.475 364 G N -1.412 107.371 108.800 -0.027 0.000 2.143 364 G HA2 -0.336 3.637 3.960 0.021 0.000 0.249 364 G HA3 -0.336 3.637 3.960 0.021 0.000 0.249 364 G C 0.544 175.419 174.900 -0.043 0.000 0.981 364 G CA 0.967 45.998 45.100 -0.116 0.000 0.665 364 G HN 0.571 nan 8.290 nan 0.000 0.528 365 T N -0.857 113.728 114.554 0.051 0.000 2.985 365 T HA 0.234 4.597 4.350 0.021 0.000 0.266 365 T C 0.606 175.466 174.700 0.266 0.000 1.076 365 T CA 1.343 63.516 62.100 0.120 0.000 1.135 365 T CB 0.324 69.236 68.868 0.073 0.000 0.890 365 T HN 0.536 nan 8.240 nan 0.000 0.480 366 E N 1.577 121.905 120.200 0.214 0.000 2.224 366 E HA 0.418 4.780 4.350 0.021 0.000 0.265 366 E C -1.226 175.463 176.600 0.149 0.000 0.878 366 E CA -0.385 56.090 56.400 0.125 0.000 0.759 366 E CB 2.106 31.827 29.700 0.036 0.000 1.164 366 E HN 0.049 nan 8.360 nan 0.000 0.414 367 S N 2.167 117.788 115.700 -0.133 0.000 2.465 367 S HA 0.072 4.555 4.470 0.021 0.000 0.280 367 S C 0.995 175.561 174.600 -0.057 0.000 1.232 367 S CA -0.203 57.919 58.200 -0.131 0.000 1.066 367 S CB 0.074 62.866 63.200 -0.680 0.000 0.929 367 S HN 0.383 nan 8.310 nan 0.000 0.494 368 R N 3.548 124.083 120.500 0.057 0.000 2.339 368 R HA 0.176 4.529 4.340 0.021 0.000 0.199 368 R C -0.199 176.084 176.300 -0.029 0.000 1.018 368 R CA 0.582 56.670 56.100 -0.019 0.000 1.036 368 R CB -0.105 30.182 30.300 -0.021 0.000 0.899 368 R HN 0.574 nan 8.270 nan 0.000 0.473 369 I N 1.686 122.287 120.570 0.051 0.000 2.359 369 I HA 0.153 4.336 4.170 0.021 0.000 0.284 369 I C -0.340 175.761 176.117 -0.026 0.000 1.018 369 I CA -0.799 60.533 61.300 0.055 0.000 1.173 369 I CB 1.554 39.644 38.000 0.150 0.000 1.326 369 I HN -0.234 nan 8.210 nan 0.000 0.462 370 V N 4.442 124.333 119.914 -0.039 0.000 2.960 370 V HA 0.578 4.710 4.120 0.021 0.000 0.315 370 V C -2.092 173.987 176.094 -0.025 0.000 1.087 370 V CA -1.736 60.529 62.300 -0.058 0.000 0.982 370 V CB 1.379 33.154 31.823 -0.080 0.000 1.039 370 V HN 0.345 nan 8.190 nan 0.000 0.437 371 P HA -0.036 nan 4.420 nan 0.000 0.215 371 P C 0.166 177.464 177.300 -0.004 0.000 1.153 371 P CA 1.513 64.611 63.100 -0.003 0.000 0.853 371 P CB 0.276 31.974 31.700 -0.003 0.000 0.788 372 I N -0.851 119.708 120.570 -0.018 0.000 2.500 372 I HA 0.306 4.489 4.170 0.021 0.000 0.286 372 I C -1.072 175.028 176.117 -0.029 0.000 1.063 372 I CA -2.494 58.796 61.300 -0.018 0.000 1.062 372 I CB 0.706 38.697 38.000 -0.016 0.000 1.223 372 I HN -0.299 nan 8.210 nan 0.000 0.435 373 L N 7.447 128.654 121.223 -0.027 0.000 2.371 373 L HA 0.429 4.782 4.340 0.021 0.000 0.272 373 L C 0.565 177.415 176.870 -0.032 0.000 1.124 373 L CA -0.400 54.419 54.840 -0.035 0.000 0.816 373 L CB 0.466 42.506 42.059 -0.032 0.000 1.129 373 L HN 0.630 nan 8.230 nan 0.000 0.448 382 G N 2.325 111.140 108.800 0.026 0.000 2.474 382 G HA2 0.302 4.274 3.960 0.021 0.000 0.233 382 G HA3 0.302 4.274 3.960 0.021 0.000 0.233 382 G C 1.353 176.268 174.900 0.025 0.000 1.278 382 G CA 0.159 45.273 45.100 0.023 0.000 0.861 382 G HN 0.552 nan 8.290 nan 0.000 0.567 383 R N 2.466 122.980 120.500 0.024 0.000 2.189 383 R HA -0.295 4.058 4.340 0.021 0.000 0.252 383 R C 1.309 177.619 176.300 0.016 0.000 1.134 383 R CA 2.140 58.254 56.100 0.023 0.000 0.954 383 R CB -1.995 28.319 30.300 0.023 0.000 0.890 383 R HN 0.685 nan 8.270 nan 0.000 0.443 384 N N 1.292 119.999 118.700 0.011 0.000 2.991 384 N HA -0.112 4.640 4.740 0.021 0.000 0.239 384 N C 0.271 175.784 175.510 0.006 0.000 1.779 384 N CA 1.008 54.060 53.050 0.004 0.000 1.013 384 N CB 0.067 38.556 38.487 0.005 0.000 1.466 384 N HN 0.478 nan 8.380 nan 0.000 0.563 385 E N -0.607 119.600 120.200 0.011 0.000 2.941 385 E HA 0.288 4.651 4.350 0.021 0.000 0.180 385 E C -0.145 176.464 176.600 0.015 0.000 1.130 385 E CA 0.293 56.705 56.400 0.020 0.000 1.243 385 E CB 0.438 30.160 29.700 0.037 0.000 1.582 385 E HN 0.138 nan 8.360 nan 0.000 0.499 386 V N 2.728 122.652 119.914 0.016 0.000 2.612 386 V HA 0.260 4.392 4.120 0.021 0.000 0.301 386 V C 0.160 176.223 176.094 -0.051 0.000 1.046 386 V CA -0.380 61.930 62.300 0.015 0.000 0.946 386 V CB 1.747 33.604 31.823 0.057 0.000 1.003 386 V HN 0.173 nan 8.190 nan 0.000 0.459 387 D N 0.492 120.829 120.400 -0.105 0.000 2.394 387 D HA 0.136 4.789 4.640 0.021 0.000 0.226 387 D C -0.185 175.722 176.300 -0.654 0.000 0.990 387 D CA 1.122 54.906 54.000 -0.360 0.000 0.902 387 D CB 0.427 40.975 40.800 -0.420 0.000 1.038 387 D HN 0.576 nan 8.370 nan 0.000 0.499 388 Y N -0.292 120.021 120.300 0.022 0.000 2.576 388 Y HA 0.547 5.110 4.550 0.021 0.000 0.346 388 Y C -0.317 175.588 175.900 0.009 0.000 1.018 388 Y CA -1.172 56.934 58.100 0.010 0.000 1.050 388 Y CB 2.493 40.951 38.460 -0.004 0.000 1.280 388 Y HN -0.417 nan 8.280 nan 0.000 0.474 389 V N 2.320 122.339 119.914 0.175 0.000 2.733 389 V HA 0.610 4.742 4.120 0.021 0.000 0.306 389 V C -1.180 174.884 176.094 -0.051 0.000 1.084 389 V CA -0.827 61.496 62.300 0.037 0.000 0.905 389 V CB 1.907 33.766 31.823 0.059 0.000 1.010 389 V HN 0.524 nan 8.190 nan 0.000 0.424 390 V N 3.011 122.803 119.914 -0.203 0.000 2.709 390 V HA 0.755 4.888 4.120 0.021 0.000 0.308 390 V C -0.116 175.785 176.094 -0.322 0.000 1.062 390 V CA -0.175 62.011 62.300 -0.190 0.000 0.901 390 V CB 2.438 34.177 31.823 -0.141 0.000 1.003 390 V HN 0.968 nan 8.190 nan 0.000 0.425 391 T N 1.717 116.153 114.554 -0.198 0.000 2.901 391 T HA 0.266 4.629 4.350 0.021 0.000 0.293 391 T C 0.961 175.592 174.700 -0.116 0.000 1.084 391 T CA -0.369 61.636 62.100 -0.158 0.000 1.008 391 T CB 1.834 70.688 68.868 -0.024 0.000 1.170 391 T HN 0.901 nan 8.240 nan 0.000 0.509 392 E N 0.750 120.859 120.200 -0.151 0.000 2.352 392 E HA -0.242 4.121 4.350 0.021 0.000 0.203 392 E C 0.359 176.708 176.600 -0.418 0.000 1.024 392 E CA 1.968 58.188 56.400 -0.298 0.000 0.842 392 E CB -0.295 29.160 29.700 -0.408 0.000 0.753 392 E HN 0.793 nan 8.360 nan 0.000 0.508 393 Y N 0.365 120.652 120.300 -0.021 0.000 2.458 393 Y HA 0.393 4.955 4.550 0.020 0.000 0.256 393 Y C 1.433 177.315 175.900 -0.031 0.000 1.159 393 Y CA 0.413 58.499 58.100 -0.024 0.000 1.261 393 Y CB 1.186 39.633 38.460 -0.021 0.000 1.119 393 Y HN 0.318 nan 8.280 nan 0.000 0.524 394 G N -0.627 108.199 108.800 0.043 0.000 2.293 394 G HA2 0.075 4.048 3.960 0.021 0.000 0.282 394 G HA3 0.075 4.048 3.960 0.021 0.000 0.282 394 G C -1.736 173.164 174.900 -0.001 0.000 1.299 394 G CA -0.838 44.270 45.100 0.015 0.000 1.018 394 G HN -0.130 nan 8.290 nan 0.000 0.478 395 V N 0.332 120.248 119.914 0.004 0.000 2.732 395 V HA 0.848 4.981 4.120 0.021 0.000 0.310 395 V C 0.661 176.788 176.094 0.056 0.000 1.053 395 V CA 0.138 62.444 62.300 0.010 0.000 0.957 395 V CB 1.421 33.233 31.823 -0.018 0.000 1.018 395 V HN 2.126 nan 8.190 nan 0.000 0.452 396 A N 3.572 126.454 122.820 0.102 0.000 2.375 396 A HA 0.693 5.026 4.320 0.021 0.000 0.295 396 A C -0.465 177.222 177.584 0.172 0.000 1.066 396 A CA -0.719 51.384 52.037 0.110 0.000 0.722 396 A CB 1.032 20.077 19.000 0.075 0.000 1.206 396 A HN 0.823 nan 8.150 nan 0.000 0.435 397 R N 3.235 123.824 120.500 0.148 0.000 2.265 397 R HA 0.550 4.903 4.340 0.021 0.000 0.314 397 R C -0.398 175.876 176.300 -0.043 0.000 1.053 397 R CA -0.440 55.692 56.100 0.053 0.000 0.931 397 R CB 0.360 30.715 30.300 0.091 0.000 1.024 397 R HN 0.795 nan 8.270 nan 0.000 0.457 398 L N 2.217 123.351 121.223 -0.149 0.000 2.435 398 L HA 0.263 4.616 4.340 0.021 0.000 0.195 398 L C 1.067 177.866 176.870 -0.118 0.000 1.072 398 L CA -0.424 54.355 54.840 -0.102 0.000 0.833 398 L CB -0.313 41.707 42.059 -0.065 0.000 1.081 398 L HN 0.572 nan 8.230 nan 0.000 0.485 399 R N 2.066 122.450 120.500 -0.194 0.000 2.485 399 R HA -0.000 4.352 4.340 0.021 0.000 0.304 399 R C 0.519 176.766 176.300 -0.088 0.000 0.934 399 R CA 0.994 57.013 56.100 -0.134 0.000 1.102 399 R CB -0.598 29.613 30.300 -0.147 0.000 0.906 399 R HN 0.515 nan 8.270 nan 0.000 0.407 400 G N 2.144 110.914 108.800 -0.049 0.000 2.204 400 G HA2 -0.197 3.776 3.960 0.021 0.000 0.244 400 G HA3 -0.197 3.776 3.960 0.021 0.000 0.244 400 G C -0.248 174.642 174.900 -0.016 0.000 1.062 400 G CA 0.197 45.281 45.100 -0.027 0.000 0.798 400 G HN 0.877 nan 8.290 nan 0.000 0.496 401 A N 0.046 122.857 122.820 -0.014 0.000 2.365 401 A HA 0.922 5.255 4.320 0.021 0.000 0.318 401 A C 0.568 178.160 177.584 0.015 0.000 1.091 401 A CA 0.384 52.420 52.037 -0.001 0.000 0.763 401 A CB 0.964 19.961 19.000 -0.006 0.000 1.248 401 A HN 1.341 nan 8.150 nan 0.000 0.442 402 T N 1.614 116.184 114.554 0.026 0.000 2.932 402 T HA 0.275 4.638 4.350 0.021 0.000 0.312 402 T C 1.649 176.390 174.700 0.069 0.000 1.071 402 T CA -0.322 61.810 62.100 0.053 0.000 1.128 402 T CB 0.174 69.090 68.868 0.079 0.000 0.984 402 T HN 0.488 nan 8.240 nan 0.000 0.549 403 L N 0.780 122.058 121.223 0.092 0.000 2.143 403 L HA -0.340 4.013 4.340 0.021 0.000 0.231 403 L C 3.145 180.109 176.870 0.157 0.000 1.106 403 L CA 2.241 57.158 54.840 0.128 0.000 0.827 403 L CB -0.726 41.422 42.059 0.148 0.000 0.915 403 L HN 0.800 nan 8.230 nan 0.000 0.448 404 R N 0.537 121.153 120.500 0.193 0.000 2.090 404 R HA -0.157 4.195 4.340 0.021 0.000 0.228 404 R C 1.847 178.079 176.300 -0.112 0.000 1.110 404 R CA 1.662 57.727 56.100 -0.058 0.000 0.973 404 R CB -0.763 29.265 30.300 -0.453 0.000 0.869 404 R HN 0.556 nan 8.270 nan 0.000 0.440 405 Q N 0.896 120.668 119.800 -0.046 0.000 2.016 405 Q HA -0.051 4.302 4.340 0.021 0.000 0.200 405 Q C 2.400 178.390 176.000 -0.017 0.000 0.978 405 Q CA 1.693 57.473 55.803 -0.039 0.000 0.833 405 Q CB -0.265 28.463 28.738 -0.017 0.000 0.895 405 Q HN 0.384 nan 8.270 nan 0.000 0.427 406 R N 1.025 121.529 120.500 0.006 0.000 2.096 406 R HA -0.202 4.151 4.340 0.021 0.000 0.240 406 R C 2.441 178.755 176.300 0.024 0.000 1.139 406 R CA 1.379 57.491 56.100 0.020 0.000 0.952 406 R CB -0.814 29.503 30.300 0.029 0.000 0.854 406 R HN 0.286 nan 8.270 nan 0.000 0.436 407 A N 1.841 124.674 122.820 0.021 0.000 1.870 407 A HA -0.275 4.058 4.320 0.021 0.000 0.219 407 A C 2.101 179.686 177.584 0.002 0.000 1.224 407 A CA 2.180 54.228 52.037 0.018 0.000 0.650 407 A CB -0.534 18.471 19.000 0.009 0.000 0.836 407 A HN 0.488 nan 8.150 nan 0.000 0.454 408 E N -0.051 120.131 120.200 -0.030 0.000 2.447 408 E HA 0.272 4.635 4.350 0.021 0.000 0.195 408 E C 1.639 178.232 176.600 -0.012 0.000 1.028 408 E CA 1.009 57.389 56.400 -0.033 0.000 0.876 408 E CB -0.469 29.186 29.700 -0.076 0.000 0.885 408 E HN 0.464 nan 8.360 nan 0.000 0.500 409 A N 1.108 123.927 122.820 -0.001 0.000 2.021 409 A HA 0.066 4.398 4.320 0.021 0.000 0.216 409 A C 2.080 179.682 177.584 0.030 0.000 1.163 409 A CA 0.423 52.467 52.037 0.012 0.000 0.676 409 A CB -0.248 18.763 19.000 0.018 0.000 0.818 409 A HN 0.238 nan 8.150 nan 0.000 0.453 410 L N -0.223 121.023 121.223 0.039 0.000 2.023 410 L HA -0.076 4.277 4.340 0.021 0.000 0.205 410 L C 2.551 179.458 176.870 0.061 0.000 1.073 410 L CA 2.401 57.279 54.840 0.064 0.000 0.745 410 L CB -1.707 40.399 42.059 0.078 0.000 0.900 410 L HN 0.336 nan 8.230 nan 0.000 0.435 411 T N 0.201 114.780 114.554 0.043 0.000 2.778 411 T HA -0.214 4.149 4.350 0.021 0.000 0.269 411 T C 1.866 176.576 174.700 0.015 0.000 1.050 411 T CA 1.332 63.454 62.100 0.036 0.000 1.137 411 T CB -0.221 68.657 68.868 0.017 0.000 0.860 411 T HN 0.452 nan 8.240 nan 0.000 0.468 412 A N 1.481 124.306 122.820 0.009 0.000 1.972 412 A HA -0.006 4.326 4.320 0.021 0.000 0.219 412 A C 2.161 179.751 177.584 0.010 0.000 1.169 412 A CA 1.421 53.456 52.037 -0.004 0.000 0.635 412 A CB -0.673 18.328 19.000 0.002 0.000 0.810 412 A HN 0.770 nan 8.150 nan 0.000 0.446 413 I N -3.835 116.764 120.570 0.049 0.000 3.883 413 I HA 0.507 4.690 4.170 0.021 0.000 0.326 413 I C 0.966 177.172 176.117 0.148 0.000 1.283 413 I CA -0.094 61.269 61.300 0.106 0.000 1.161 413 I CB -0.227 37.831 38.000 0.096 0.000 1.012 413 I HN 0.162 nan 8.210 nan 0.000 0.421 414 A N 1.380 124.255 122.820 0.093 0.000 2.429 414 A HA 0.040 4.373 4.320 0.021 0.000 0.242 414 A C -0.057 177.509 177.584 -0.031 0.000 1.088 414 A CA 0.038 52.154 52.037 0.132 0.000 0.784 414 A CB -0.283 18.800 19.000 0.139 0.000 1.038 414 A HN 0.660 nan 8.150 nan 0.000 0.501 415 H N 0.796 119.893 119.070 0.044 0.000 2.815 415 H HA 0.230 4.799 4.556 0.023 0.000 0.350 415 H C -1.839 173.337 175.328 -0.253 0.000 1.080 415 H CA -0.632 55.319 56.048 -0.163 0.000 1.433 415 H CB 0.759 30.543 29.762 0.036 0.000 1.432 415 H HN 0.269 nan 8.280 nan 0.000 0.592 416 P HA -0.175 nan 4.420 nan 0.000 0.217 416 P C 0.724 177.860 177.300 -0.273 0.000 1.148 416 P CA 1.494 64.245 63.100 -0.581 0.000 0.828 416 P CB 0.304 31.607 31.700 -0.662 0.000 0.783 417 D N -1.219 119.089 120.400 -0.154 0.000 2.117 417 D HA -0.137 4.516 4.640 0.021 0.000 0.197 417 D C 1.834 178.087 176.300 -0.079 0.000 0.987 417 D CA 1.187 55.076 54.000 -0.186 0.000 0.829 417 D CB -0.963 39.550 40.800 -0.477 0.000 0.961 417 D HN 0.295 nan 8.370 nan 0.000 0.460 418 F N 0.715 120.723 119.950 0.096 0.000 2.367 418 F HA 0.057 4.596 4.527 0.020 0.000 0.298 418 F C 2.436 178.245 175.800 0.015 0.000 1.094 418 F CA -0.001 58.032 58.000 0.055 0.000 1.409 418 F CB 0.097 39.147 39.000 0.082 0.000 1.064 418 F HN -0.192 nan 8.300 nan 0.000 0.528 419 R N 0.541 121.134 120.500 0.154 0.000 2.119 419 R HA -0.197 4.156 4.340 0.021 0.000 0.246 419 R C -0.651 175.677 176.300 0.048 0.000 1.146 419 R CA 1.880 58.015 56.100 0.058 0.000 0.962 419 R CB -2.040 28.243 30.300 -0.028 0.000 0.863 419 R HN 0.297 nan 8.270 nan 0.000 0.442 420 P HA -0.033 nan 4.420 nan 0.000 0.220 420 P C 0.947 178.282 177.300 0.058 0.000 1.152 420 P CA 1.548 64.670 63.100 0.038 0.000 0.812 420 P CB 0.007 31.722 31.700 0.024 0.000 0.792 421 A N 0.601 123.480 122.820 0.098 0.000 1.858 421 A HA -0.159 4.174 4.320 0.021 0.000 0.216 421 A C 2.381 179.999 177.584 0.057 0.000 1.190 421 A CA 1.587 53.675 52.037 0.085 0.000 0.617 421 A CB -1.723 17.348 19.000 0.118 0.000 0.827 421 A HN 0.104 nan 8.150 nan 0.000 0.443 422 L N -1.002 120.261 121.223 0.066 0.000 2.043 422 L HA -0.243 4.110 4.340 0.021 0.000 0.212 422 L C 2.676 179.566 176.870 0.032 0.000 1.075 422 L CA 1.903 56.769 54.840 0.044 0.000 0.752 422 L CB -0.433 41.659 42.059 0.055 0.000 0.891 422 L HN 0.447 nan 8.230 nan 0.000 0.432 423 E N -0.061 120.156 120.200 0.028 0.000 2.152 423 E HA -0.213 4.150 4.350 0.021 0.000 0.192 423 E C 1.916 178.527 176.600 0.017 0.000 0.983 423 E CA 0.672 57.079 56.400 0.012 0.000 0.818 423 E CB 0.087 29.790 29.700 0.004 0.000 0.758 423 E HN 0.233 nan 8.360 nan 0.000 0.467 424 E N 0.713 120.928 120.200 0.026 0.000 2.070 424 E HA -0.232 4.131 4.350 0.021 0.000 0.197 424 E C 1.782 178.404 176.600 0.036 0.000 1.004 424 E CA 1.596 58.014 56.400 0.030 0.000 0.805 424 E CB -0.239 29.480 29.700 0.031 0.000 0.744 424 E HN 0.192 nan 8.360 nan 0.000 0.451 425 E N -0.037 120.185 120.200 0.037 0.000 2.051 425 E HA -0.101 4.262 4.350 0.021 0.000 0.192 425 E C 2.109 178.750 176.600 0.069 0.000 0.991 425 E CA 1.268 57.694 56.400 0.044 0.000 0.799 425 E CB -0.310 29.410 29.700 0.035 0.000 0.748 425 E HN 0.370 nan 8.360 nan 0.000 0.449 426 I N 0.233 120.841 120.570 0.063 0.000 2.151 426 I HA -0.330 3.853 4.170 0.021 0.000 0.243 426 I C 2.499 178.700 176.117 0.140 0.000 1.080 426 I CA 0.981 62.332 61.300 0.086 0.000 1.339 426 I CB -0.282 37.710 38.000 -0.014 0.000 1.039 426 I HN 0.098 nan 8.210 nan 0.000 0.409 427 R N 1.515 122.065 120.500 0.084 0.000 2.083 427 R HA -0.164 4.189 4.340 0.021 0.000 0.237 427 R C 1.389 177.768 176.300 0.131 0.000 1.137 427 R CA 1.236 57.395 56.100 0.099 0.000 0.951 427 R CB -0.712 29.620 30.300 0.055 0.000 0.851 427 R HN 0.389 nan 8.270 nan 0.000 0.434 428 R N 0.549 121.108 120.500 0.097 0.000 4.576 428 R HA 0.128 4.481 4.340 0.021 0.000 0.185 428 R C -0.042 176.309 176.300 0.085 0.000 1.837 428 R CA 0.344 56.489 56.100 0.075 0.000 1.520 428 R CB 0.115 30.443 30.300 0.046 0.000 1.403 428 R HN -0.122 nan 8.270 nan 0.000 0.831 429 R N 0.002 120.576 120.500 0.123 0.000 2.399 429 R HA 0.300 4.653 4.340 0.021 0.000 0.084 429 R C -1.445 174.854 176.300 -0.002 0.000 0.516 429 R CA 0.024 56.180 56.100 0.095 0.000 0.771 429 R CB -0.151 30.303 30.300 0.256 0.000 1.035 429 R HN 0.394 nan 8.270 nan 0.000 0.539 430 F N 0.000 119.952 119.950 0.003 0.000 2.286 430 F HA 0.000 4.540 4.527 0.021 0.000 0.279 430 F CA 0.000 58.002 58.000 0.004 0.000 1.383 430 F CB 0.000 39.003 39.000 0.004 0.000 1.145 430 F HN 0.000 nan 8.300 nan 0.000 0.574